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 3a18_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AEH 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 E N 0.878 121.083 120.200 0.007 0.000 2.408 2 E HA 0.314 4.463 4.350 -0.335 0.000 0.259 2 E C -0.563 176.046 176.600 0.014 0.000 1.110 2 E CA -0.107 56.303 56.400 0.015 0.000 0.929 2 E CB 1.307 31.023 29.700 0.028 0.000 0.971 2 E HN 0.417 nan 8.360 nan 0.000 0.438 3 S N 0.029 115.736 115.700 0.012 0.000 2.565 3 S HA 0.394 4.663 4.470 -0.335 0.000 0.290 3 S C 0.721 175.321 174.600 0.000 0.000 1.150 3 S CA -0.107 58.098 58.200 0.008 0.000 1.058 3 S CB 1.481 64.679 63.200 -0.002 0.000 1.032 3 S HN 0.565 nan 8.310 nan 0.000 0.510 4 A N 4.317 127.134 122.820 -0.005 0.000 2.019 4 A HA 0.139 4.259 4.320 -0.335 0.000 0.219 4 A C 0.796 178.346 177.584 -0.056 0.000 1.164 4 A CA 0.892 52.914 52.037 -0.026 0.000 0.644 4 A CB -0.716 18.262 19.000 -0.036 0.000 0.805 4 A HN 0.806 nan 8.150 nan 0.000 0.449 5 I N 0.966 121.499 120.570 -0.061 0.000 2.396 5 I HA 0.263 4.232 4.170 -0.335 0.000 0.289 5 I C 1.207 177.263 176.117 -0.102 0.000 1.056 5 I CA -0.385 60.855 61.300 -0.099 0.000 1.365 5 I CB 0.877 38.823 38.000 -0.090 0.000 1.407 5 I HN 0.229 nan 8.210 nan 0.000 0.509 6 G N 4.421 113.131 108.800 -0.149 0.000 2.391 6 G HA2 -0.078 3.681 3.960 -0.335 0.000 0.234 6 G HA3 -0.078 3.681 3.960 -0.335 0.000 0.234 6 G C 0.763 175.565 174.900 -0.163 0.000 1.284 6 G CA -0.226 44.792 45.100 -0.137 0.000 0.873 6 G HN 0.863 nan 8.290 nan 0.000 0.549 7 E N 0.771 120.966 120.200 -0.008 0.000 2.085 7 E HA -0.260 3.889 4.350 -0.335 0.000 0.194 7 E C 2.056 178.658 176.600 0.002 0.000 0.994 7 E CA 1.536 57.945 56.400 0.014 0.000 0.801 7 E CB -0.091 29.648 29.700 0.065 0.000 0.743 7 E HN 0.835 nan 8.360 nan 0.000 0.453 8 H N -0.436 118.629 119.070 -0.008 0.000 2.545 8 H HA -0.053 4.302 4.556 -0.335 0.000 0.282 8 H C 1.723 177.046 175.328 -0.008 0.000 1.020 8 H CA 0.655 56.700 56.048 -0.005 0.000 1.243 8 H CB -0.213 29.548 29.762 -0.001 0.000 1.377 8 H HN 0.250 nan 8.280 nan 0.000 0.581 9 L N 0.555 121.497 121.223 -0.468 0.000 2.607 9 L HA 0.133 4.272 4.340 -0.335 0.000 0.228 9 L C 0.568 177.343 176.870 -0.157 0.000 1.123 9 L CA -0.056 54.597 54.840 -0.311 0.000 0.890 9 L CB 0.169 41.989 42.059 -0.398 0.000 1.103 9 L HN 0.096 nan 8.230 nan 0.000 0.468 10 Q N 0.565 120.292 119.800 -0.120 0.000 2.352 10 Q HA 0.287 4.427 4.340 -0.335 0.000 0.260 10 Q C -0.424 175.548 176.000 -0.047 0.000 0.976 10 Q CA -0.045 55.715 55.803 -0.071 0.000 0.881 10 Q CB 1.472 30.180 28.738 -0.050 0.000 1.235 10 Q HN 0.410 nan 8.270 nan 0.000 0.419 11 C N 0.092 119.367 119.300 -0.042 0.000 3.318 11 C HA 0.677 4.936 4.460 -0.335 0.000 0.322 11 C C -2.813 172.159 174.990 -0.031 0.000 1.398 11 C CA -2.275 56.724 59.018 -0.031 0.000 1.339 11 C CB 0.324 28.045 27.740 -0.032 0.000 1.668 11 C HN 0.596 nan 8.230 nan 0.000 0.462 12 P HA 0.261 nan 4.420 nan 0.000 0.265 12 P C -0.467 176.811 177.300 -0.036 0.000 1.193 12 P CA 0.505 63.590 63.100 -0.025 0.000 0.765 12 P CB 0.319 32.008 31.700 -0.018 0.000 0.823 13 R N 1.288 121.764 120.500 -0.041 0.000 2.357 13 R HA 0.288 4.427 4.340 -0.335 0.000 0.296 13 R C 1.125 177.390 176.300 -0.059 0.000 1.052 13 R CA -0.063 56.002 56.100 -0.058 0.000 0.988 13 R CB 0.711 30.976 30.300 -0.059 0.000 1.025 13 R HN 0.536 nan 8.270 nan 0.000 0.469 14 T N -0.868 113.636 114.554 -0.084 0.000 2.971 14 T HA 0.251 4.400 4.350 -0.335 0.000 0.252 14 T C 0.624 175.250 174.700 -0.124 0.000 1.022 14 T CA -0.061 61.992 62.100 -0.079 0.000 0.980 14 T CB 0.322 69.149 68.868 -0.068 0.000 1.044 14 T HN 0.247 nan 8.240 nan 0.000 0.501 15 L N 2.557 123.664 121.223 -0.193 0.000 2.365 15 L HA 0.678 4.818 4.340 -0.335 0.000 0.273 15 L C -0.006 176.758 176.870 -0.176 0.000 1.000 15 L CA -1.040 53.637 54.840 -0.272 0.000 0.819 15 L CB 2.290 44.012 42.059 -0.563 0.000 1.284 15 L HN 0.191 nan 8.230 nan 0.000 0.418 16 T N -1.069 113.410 114.554 -0.125 0.000 2.949 16 T HA 0.607 4.756 4.350 -0.335 0.000 0.287 16 T C 0.078 174.746 174.700 -0.052 0.000 1.034 16 T CA -1.012 61.046 62.100 -0.071 0.000 1.018 16 T CB 1.726 70.570 68.868 -0.041 0.000 1.135 16 T HN 0.466 nan 8.240 nan 0.000 0.532 17 R N -0.050 120.428 120.500 -0.036 0.000 2.649 17 R HA 0.388 4.527 4.340 -0.335 0.000 0.270 17 R C 1.531 177.808 176.300 -0.037 0.000 1.105 17 R CA -0.658 55.430 56.100 -0.020 0.000 1.193 17 R CB 0.443 30.730 30.300 -0.023 0.000 1.120 17 R HN 0.838 nan 8.270 nan 0.000 0.561 18 R N -0.707 119.762 120.500 -0.052 0.000 2.393 18 R HA 0.134 4.273 4.340 -0.335 0.000 0.244 18 R C -0.119 176.041 176.300 -0.233 0.000 0.920 18 R CA -0.134 55.911 56.100 -0.091 0.000 1.076 18 R CB 0.151 30.439 30.300 -0.020 0.000 1.119 18 R HN 0.317 nan 8.270 nan 0.000 0.524 19 V N -1.505 118.214 119.914 -0.326 0.000 2.735 19 V HA 0.643 4.563 4.120 -0.335 0.000 0.310 19 V C -2.545 173.431 176.094 -0.197 0.000 1.061 19 V CA -2.823 59.234 62.300 -0.405 0.000 0.913 19 V CB 1.769 33.054 31.823 -0.897 0.000 1.005 19 V HN -0.021 nan 8.190 nan 0.000 0.428 20 P HA 0.280 nan 4.420 nan 0.000 0.271 20 P C -0.119 177.170 177.300 -0.018 0.000 1.233 20 P CA 0.014 63.082 63.100 -0.054 0.000 0.789 20 P CB 0.838 32.517 31.700 -0.035 0.000 0.951 21 D N -0.473 119.922 120.400 -0.009 0.000 2.264 21 D HA -0.113 4.326 4.640 -0.335 0.000 0.208 21 D C 1.721 178.031 176.300 0.017 0.000 0.966 21 D CA 1.534 55.538 54.000 0.007 0.000 0.864 21 D CB -0.510 40.288 40.800 -0.003 0.000 0.933 21 D HN 0.515 nan 8.370 nan 0.000 0.499 22 T N -2.243 112.316 114.554 0.008 0.000 3.051 22 T HA -0.183 3.967 4.350 -0.335 0.000 0.269 22 T C 0.939 175.630 174.700 -0.014 0.000 1.127 22 T CA -0.151 61.944 62.100 -0.009 0.000 1.107 22 T CB -0.721 68.136 68.868 -0.019 0.000 0.898 22 T HN 0.127 nan 8.240 nan 0.000 0.517 23 Y N 3.144 123.385 120.300 -0.098 0.000 2.810 23 Y HA 0.261 4.610 4.550 -0.335 0.000 0.332 23 Y C -0.251 175.585 175.900 -0.106 0.000 1.243 23 Y CA 0.210 58.237 58.100 -0.122 0.000 1.537 23 Y CB 0.095 38.451 38.460 -0.174 0.000 1.265 23 Y HN 0.041 nan 8.280 nan 0.000 0.572 24 T N 9.267 123.248 114.554 -0.954 0.000 2.840 24 T HA 0.317 4.466 4.350 -0.335 0.000 0.287 24 T C -2.716 171.299 174.700 -1.143 0.000 0.991 24 T CA -1.361 60.255 62.100 -0.806 0.000 0.964 24 T CB 1.473 70.102 68.868 -0.399 0.000 0.954 24 T HN 0.447 nan 8.240 nan 0.000 0.438 25 P HA 0.236 nan 4.420 nan 0.000 0.272 25 P C -2.049 174.950 177.300 -0.502 0.000 1.223 25 P CA -1.241 61.412 63.100 -0.745 0.000 0.784 25 P CB 0.495 31.679 31.700 -0.861 0.000 0.923 26 P HA 0.126 nan 4.420 nan 0.000 0.249 26 P C -0.389 176.941 177.300 0.050 0.000 1.229 26 P CA 0.505 63.514 63.100 -0.152 0.000 0.788 26 P CB -0.072 31.618 31.700 -0.016 0.000 1.072 27 F N -2.227 117.758 119.950 0.058 0.000 2.678 27 F HA 0.693 5.019 4.527 -0.335 0.000 0.308 27 F C -3.262 172.580 175.800 0.071 0.000 1.118 27 F CA -3.258 54.791 58.000 0.080 0.000 0.959 27 F CB 0.124 39.203 39.000 0.132 0.000 1.305 27 F HN -0.406 nan 8.300 nan 0.000 0.443 28 P HA 0.369 nan 4.420 nan 0.000 0.280 28 P C -1.029 175.918 177.300 -0.588 0.000 1.244 28 P CA -0.061 62.849 63.100 -0.316 0.000 0.784 28 P CB 1.358 32.810 31.700 -0.413 0.000 0.913 29 M N 1.956 120.983 119.600 -0.954 0.000 2.575 29 M HA 0.483 4.762 4.480 -0.335 0.000 0.284 29 M C -0.788 174.992 176.300 -0.867 0.000 1.253 29 M CA -0.342 54.433 55.300 -0.876 0.000 0.861 29 M CB 2.403 34.422 32.600 -0.968 0.000 1.733 29 M HN 0.452 nan 8.290 nan 0.000 0.462 30 W N 1.018 122.253 121.300 -0.108 0.000 2.975 30 W HA 0.789 5.246 4.660 -0.337 0.000 0.342 30 W C -0.704 175.830 176.519 0.025 0.000 1.168 30 W CA -0.800 56.527 57.345 -0.031 0.000 1.141 30 W CB 1.634 31.079 29.460 -0.024 0.000 1.445 30 W HN 0.555 nan 8.180 nan 0.000 0.560 31 V N -0.983 119.108 119.914 0.295 0.000 3.102 31 V HA 0.922 4.841 4.120 -0.335 0.000 0.312 31 V C -0.059 176.194 176.094 0.265 0.000 1.135 31 V CA -0.957 61.490 62.300 0.246 0.000 1.022 31 V CB 1.080 32.948 31.823 0.075 0.000 1.056 31 V HN 0.633 nan 8.190 nan 0.000 0.436 32 G N 1.956 110.949 108.800 0.321 0.000 2.406 32 G HA2 0.526 4.285 3.960 -0.335 0.000 0.251 32 G HA3 0.526 4.285 3.960 -0.335 0.000 0.251 32 G C -0.248 174.720 174.900 0.115 0.000 1.271 32 G CA -0.508 44.708 45.100 0.193 0.000 0.859 32 G HN 0.706 nan 8.290 nan 0.000 0.540 33 R N 0.303 120.847 120.500 0.074 0.000 2.589 33 R HA 0.759 4.898 4.340 -0.335 0.000 0.293 33 R C -0.416 175.926 176.300 0.071 0.000 0.963 33 R CA -0.643 55.497 56.100 0.067 0.000 0.905 33 R CB 1.966 32.297 30.300 0.053 0.000 1.144 33 R HN 0.712 nan 8.270 nan 0.000 0.459 34 A N 1.660 124.539 122.820 0.099 0.000 2.520 34 A HA 0.450 4.569 4.320 -0.335 0.000 0.298 34 A C -0.942 176.699 177.584 0.095 0.000 1.051 34 A CA -0.921 51.170 52.037 0.090 0.000 0.690 34 A CB 1.315 20.387 19.000 0.118 0.000 1.281 34 A HN 0.718 nan 8.150 nan 0.000 0.402 35 D N 0.409 120.797 120.400 -0.020 0.000 2.414 35 D HA 0.163 4.602 4.640 -0.335 0.000 0.259 35 D C 0.666 176.711 176.300 -0.426 0.000 1.269 35 D CA 0.245 54.120 54.000 -0.209 0.000 1.028 35 D CB 0.158 40.866 40.800 -0.152 0.000 1.093 35 D HN 0.515 nan 8.370 nan 0.000 0.545 36 D N -1.162 118.829 120.400 -0.681 0.000 2.190 36 D HA -0.223 4.216 4.640 -0.335 0.000 0.200 36 D C 1.937 178.145 176.300 -0.153 0.000 0.992 36 D CA 2.094 55.784 54.000 -0.517 0.000 0.854 36 D CB -0.231 40.383 40.800 -0.310 0.000 0.936 36 D HN 0.448 nan 8.370 nan 0.000 0.462 37 A N -0.216 122.541 122.820 -0.105 0.000 1.908 37 A HA -0.064 4.055 4.320 -0.335 0.000 0.218 37 A C 1.166 178.763 177.584 0.021 0.000 1.181 37 A CA 0.505 52.526 52.037 -0.027 0.000 0.627 37 A CB -0.555 18.433 19.000 -0.021 0.000 0.818 37 A HN 0.342 nan 8.150 nan 0.000 0.445 38 L N 0.516 121.763 121.223 0.041 0.000 2.385 38 L HA 0.133 4.272 4.340 -0.335 0.000 0.281 38 L C 0.975 177.928 176.870 0.138 0.000 1.106 38 L CA 0.259 55.160 54.840 0.102 0.000 0.856 38 L CB 0.645 42.784 42.059 0.133 0.000 1.186 38 L HN 0.311 nan 8.230 nan 0.000 0.453 39 Q N 2.873 122.752 119.800 0.132 0.000 2.423 39 Q HA 0.204 4.343 4.340 -0.335 0.000 0.231 39 Q C -0.137 175.962 176.000 0.165 0.000 0.894 39 Q CA 0.440 56.324 55.803 0.135 0.000 0.938 39 Q CB 0.834 29.631 28.738 0.098 0.000 1.079 39 Q HN 0.747 nan 8.270 nan 0.000 0.552 40 Q N 0.366 120.272 119.800 0.176 0.000 2.364 40 Q HA 0.355 4.494 4.340 -0.335 0.000 0.257 40 Q C -1.375 174.736 176.000 0.184 0.000 0.956 40 Q CA -0.370 55.551 55.803 0.197 0.000 0.924 40 Q CB 2.056 30.882 28.738 0.147 0.000 1.413 40 Q HN 0.038 nan 8.270 nan 0.000 0.418 41 V N 0.121 120.158 119.914 0.205 0.000 2.966 41 V HA 0.877 4.796 4.120 -0.335 0.000 0.317 41 V C -0.504 175.674 176.094 0.140 0.000 1.070 41 V CA -0.563 61.834 62.300 0.162 0.000 1.008 41 V CB 1.806 33.687 31.823 0.097 0.000 1.070 41 V HN 0.479 nan 8.190 nan 0.000 0.457 42 V N 2.900 122.911 119.914 0.162 0.000 2.540 42 V HA 0.546 4.465 4.120 -0.335 0.000 0.302 42 V C -0.187 176.005 176.094 0.164 0.000 1.035 42 V CA -0.417 61.945 62.300 0.104 0.000 0.873 42 V CB 1.528 33.317 31.823 -0.056 0.000 0.992 42 V HN 0.937 nan 8.190 nan 0.000 0.428 43 M N 4.076 123.716 119.600 0.066 0.000 2.044 43 M HA 0.577 4.856 4.480 -0.335 0.000 0.333 43 M C 0.324 176.620 176.300 -0.007 0.000 1.004 43 M CA -0.131 55.132 55.300 -0.062 0.000 0.954 43 M CB 1.696 34.349 32.600 0.088 0.000 1.468 43 M HN 0.741 nan 8.290 nan 0.000 0.414 44 G N 2.983 111.753 108.800 -0.049 0.000 2.522 44 G HA2 0.551 4.311 3.960 -0.335 0.000 0.318 44 G HA3 0.551 4.311 3.960 -0.335 0.000 0.318 44 G C -1.499 173.409 174.900 0.013 0.000 1.192 44 G CA -0.246 44.900 45.100 0.077 0.000 0.988 44 G HN 0.557 nan 8.290 nan 0.000 0.480 45 Y N 2.301 122.675 120.300 0.123 0.000 2.367 45 Y HA 0.427 4.781 4.550 -0.325 0.000 0.342 45 Y C -0.122 175.890 175.900 0.187 0.000 0.979 45 Y CA -0.850 57.371 58.100 0.201 0.000 1.161 45 Y CB 1.713 40.362 38.460 0.315 0.000 1.155 45 Y HN 0.211 nan 8.280 nan 0.000 0.503 46 L N 3.739 125.094 121.223 0.219 0.000 2.319 46 L HA 0.657 4.796 4.340 -0.335 0.000 0.281 46 L C 0.422 177.216 176.870 -0.128 0.000 1.005 46 L CA -0.527 54.349 54.840 0.060 0.000 0.828 46 L CB 1.399 43.523 42.059 0.109 0.000 1.227 46 L HN 0.720 nan 8.230 nan 0.000 0.415 47 G N 2.571 110.985 108.800 -0.645 0.000 2.432 47 G HA2 0.690 4.449 3.960 -0.335 0.000 0.331 47 G HA3 0.690 4.449 3.960 -0.335 0.000 0.331 47 G C -1.475 173.135 174.900 -0.483 0.000 1.170 47 G CA -0.473 43.981 45.100 -1.076 0.000 0.943 47 G HN 0.266 nan 8.290 nan 0.000 0.483 48 V N 0.865 120.696 119.914 -0.138 0.000 2.531 48 V HA 0.492 4.411 4.120 -0.335 0.000 0.301 48 V C -0.285 175.899 176.094 0.150 0.000 1.034 48 V CA -0.702 61.617 62.300 0.032 0.000 0.865 48 V CB 1.518 33.420 31.823 0.132 0.000 0.995 48 V HN 0.821 nan 8.190 nan 0.000 0.424 49 Q N 4.143 124.028 119.800 0.141 0.000 2.337 49 Q HA 0.800 4.940 4.340 -0.335 0.000 0.266 49 Q C -1.671 174.527 176.000 0.329 0.000 1.023 49 Q CA -0.593 55.355 55.803 0.241 0.000 0.829 49 Q CB 2.334 31.212 28.738 0.234 0.000 1.306 49 Q HN 0.755 nan 8.270 nan 0.000 0.449 50 F N 0.380 120.426 119.950 0.160 0.000 2.713 50 F HA 0.546 4.878 4.527 -0.324 0.000 0.311 50 F C -0.605 175.265 175.800 0.117 0.000 1.141 50 F CA -0.930 57.155 58.000 0.142 0.000 0.939 50 F CB 1.330 40.360 39.000 0.050 0.000 1.325 50 F HN 0.553 nan 8.300 nan 0.000 0.453 51 R N -0.318 120.187 120.500 0.009 0.000 2.350 51 R HA 0.218 4.357 4.340 -0.335 0.000 0.199 51 R C -0.866 175.381 176.300 -0.087 0.000 0.876 51 R CA 0.043 55.951 56.100 -0.319 0.000 1.062 51 R CB 0.281 30.133 30.300 -0.747 0.000 1.263 51 R HN 0.774 nan 8.270 nan 0.000 0.641 52 D N 1.628 122.082 120.400 0.090 0.000 2.255 52 D HA 0.033 4.472 4.640 -0.335 0.000 0.249 52 D C 0.686 177.103 176.300 0.195 0.000 1.078 52 D CA -0.124 53.932 54.000 0.093 0.000 0.896 52 D CB 1.620 42.456 40.800 0.060 0.000 1.194 52 D HN 0.011 nan 8.370 nan 0.000 0.429 53 E N 1.315 121.591 120.200 0.126 0.000 2.097 53 E HA -0.199 3.951 4.350 -0.335 0.000 0.196 53 E C 1.252 177.893 176.600 0.069 0.000 1.000 53 E CA 1.134 57.609 56.400 0.125 0.000 0.804 53 E CB -0.025 29.716 29.700 0.068 0.000 0.740 53 E HN 0.584 nan 8.360 nan 0.000 0.454 54 D N -0.200 120.225 120.400 0.042 0.000 2.378 54 D HA -0.162 4.277 4.640 -0.335 0.000 0.222 54 D C 1.336 177.621 176.300 -0.026 0.000 0.980 54 D CA 0.746 54.750 54.000 0.006 0.000 0.907 54 D CB -0.395 40.410 40.800 0.008 0.000 0.899 54 D HN 0.241 nan 8.370 nan 0.000 0.527 55 Q N -0.563 119.220 119.800 -0.027 0.000 2.408 55 Q HA 0.126 4.265 4.340 -0.335 0.000 0.205 55 Q C 2.038 177.777 176.000 -0.434 0.000 0.919 55 Q CA -0.173 55.553 55.803 -0.128 0.000 0.932 55 Q CB 0.302 29.043 28.738 0.005 0.000 1.058 55 Q HN 0.249 nan 8.270 nan 0.000 0.517 56 R N 1.272 121.500 120.500 -0.452 0.000 2.083 56 R HA -0.140 4.000 4.340 -0.335 0.000 0.237 56 R C -0.838 175.235 176.300 -0.379 0.000 1.137 56 R CA 1.586 57.308 56.100 -0.629 0.000 0.951 56 R CB -0.729 29.449 30.300 -0.203 0.000 0.851 56 R HN 0.131 nan 8.270 nan 0.000 0.434 57 P HA -0.125 nan 4.420 nan 0.000 0.215 57 P C 0.869 178.097 177.300 -0.120 0.000 1.157 57 P CA 2.098 65.121 63.100 -0.128 0.000 0.868 57 P CB -0.113 31.539 31.700 -0.080 0.000 0.788 58 A N -0.201 122.545 122.820 -0.123 0.000 1.902 58 A HA -0.123 3.996 4.320 -0.335 0.000 0.217 58 A C 2.320 179.861 177.584 -0.072 0.000 1.181 58 A CA 2.160 54.158 52.037 -0.066 0.000 0.623 58 A CB -1.618 17.358 19.000 -0.041 0.000 0.818 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 A N -0.329 122.355 122.820 -0.227 0.000 1.898 59 A HA -0.010 4.110 4.320 -0.335 0.000 0.216 59 A C 2.164 179.695 177.584 -0.089 0.000 1.181 59 A CA 1.444 53.351 52.037 -0.217 0.000 0.620 59 A CB -0.585 18.033 19.000 -0.637 0.000 0.819 59 A HN 0.461 nan 8.150 nan 0.000 0.442 60 L N -1.039 120.106 121.223 -0.130 0.000 2.093 60 L HA -0.212 3.927 4.340 -0.335 0.000 0.208 60 L C 2.845 179.703 176.870 -0.020 0.000 1.085 60 L CA 1.555 56.366 54.840 -0.049 0.000 0.755 60 L CB -0.375 41.645 42.059 -0.065 0.000 0.904 60 L HN 0.439 nan 8.230 nan 0.000 0.435 61 Q N 0.307 120.095 119.800 -0.019 0.000 2.084 61 Q HA -0.156 3.983 4.340 -0.335 0.000 0.202 61 Q C 2.207 178.231 176.000 0.040 0.000 0.978 61 Q CA 2.078 57.885 55.803 0.007 0.000 0.844 61 Q CB -0.295 28.452 28.738 0.014 0.000 0.898 61 Q HN 0.425 nan 8.270 nan 0.000 0.426 62 A N 0.327 123.211 122.820 0.106 0.000 1.902 62 A HA -0.195 3.925 4.320 -0.335 0.000 0.217 62 A C 2.179 179.807 177.584 0.073 0.000 1.181 62 A CA 1.751 53.912 52.037 0.207 0.000 0.623 62 A CB -0.716 18.556 19.000 0.454 0.000 0.818 62 A HN 0.587 nan 8.150 nan 0.000 0.443 63 M N -0.805 118.826 119.600 0.051 0.000 2.117 63 M HA -0.183 4.096 4.480 -0.335 0.000 0.262 63 M C 2.290 178.538 176.300 -0.085 0.000 1.065 63 M CA 1.676 56.970 55.300 -0.010 0.000 1.114 63 M CB -0.197 32.423 32.600 0.032 0.000 1.361 63 M HN 0.384 nan 8.290 nan 0.000 0.408 64 R N 0.223 120.687 120.500 -0.060 0.000 2.096 64 R HA -0.152 3.987 4.340 -0.335 0.000 0.235 64 R C 1.659 177.878 176.300 -0.136 0.000 1.127 64 R CA 1.654 57.706 56.100 -0.080 0.000 0.968 64 R CB -0.495 29.777 30.300 -0.046 0.000 0.861 64 R HN 0.491 nan 8.270 nan 0.000 0.440 65 D N 0.721 121.030 120.400 -0.151 0.000 2.097 65 D HA -0.133 4.306 4.640 -0.335 0.000 0.195 65 D C 1.945 178.006 176.300 -0.399 0.000 0.989 65 D CA 1.138 54.993 54.000 -0.241 0.000 0.827 65 D CB -0.226 40.431 40.800 -0.240 0.000 0.966 65 D HN 0.202 nan 8.370 nan 0.000 0.456 66 I N 0.591 120.877 120.570 -0.472 0.000 2.163 66 I HA -0.244 3.725 4.170 -0.335 0.000 0.243 66 I C 2.491 178.152 176.117 -0.760 0.000 1.085 66 I CA 0.673 61.611 61.300 -0.603 0.000 1.347 66 I CB -0.310 37.389 38.000 -0.502 0.000 1.044 66 I HN -0.116 nan 8.210 nan 0.000 0.408 67 V N 1.152 120.704 119.914 -0.603 0.000 2.332 67 V HA -0.333 3.586 4.120 -0.335 0.000 0.248 67 V C 2.729 178.606 176.094 -0.363 0.000 1.055 67 V CA 2.104 64.062 62.300 -0.570 0.000 1.038 67 V CB -1.088 30.602 31.823 -0.222 0.000 0.651 67 V HN 0.530 nan 8.190 nan 0.000 0.450 68 A N 0.473 123.151 122.820 -0.236 0.000 1.972 68 A HA -0.078 4.042 4.320 -0.335 0.000 0.219 68 A C 2.393 179.938 177.584 -0.065 0.000 1.169 68 A CA 1.758 53.723 52.037 -0.121 0.000 0.635 68 A CB -1.120 17.819 19.000 -0.101 0.000 0.810 68 A HN 0.552 nan 8.150 nan 0.000 0.446 69 G N -1.454 107.280 108.800 -0.110 0.000 2.470 69 G HA2 -0.132 3.628 3.960 -0.335 0.000 0.220 69 G HA3 -0.132 3.628 3.960 -0.335 0.000 0.220 69 G C 1.156 176.348 174.900 0.487 0.000 1.121 69 G CA 0.863 46.020 45.100 0.096 0.000 0.766 69 G HN 0.400 nan 8.290 nan 0.000 0.553 70 F N 1.297 121.292 119.950 0.074 0.000 2.407 70 F HA 0.096 4.419 4.527 -0.340 0.000 0.299 70 F C 1.710 177.447 175.800 -0.106 0.000 1.097 70 F CA 0.084 58.000 58.000 -0.141 0.000 1.422 70 F CB -0.278 38.427 39.000 -0.492 0.000 1.067 70 F HN 0.106 nan 8.300 nan 0.000 0.539 71 D N 0.171 120.654 120.400 0.139 0.000 2.363 71 D HA 0.033 4.472 4.640 -0.335 0.000 0.226 71 D C 0.844 177.207 176.300 0.105 0.000 1.020 71 D CA 0.358 54.403 54.000 0.075 0.000 0.892 71 D CB -0.027 40.796 40.800 0.039 0.000 0.900 71 D HN 0.121 nan 8.370 nan 0.000 0.531 72 L N 0.921 122.262 121.223 0.196 0.000 2.453 72 L HA 0.253 4.392 4.340 -0.335 0.000 0.261 72 L C -1.862 175.144 176.870 0.227 0.000 1.179 72 L CA -1.895 53.068 54.840 0.204 0.000 0.813 72 L CB 0.103 42.304 42.059 0.236 0.000 1.110 72 L HN -0.254 nan 8.230 nan 0.000 0.466 73 P HA -0.062 nan 4.420 nan 0.000 0.263 73 P C -0.435 177.024 177.300 0.265 0.000 1.175 73 P CA 0.494 63.691 63.100 0.162 0.000 0.761 73 P CB 0.241 32.013 31.700 0.119 0.000 0.794 74 D N -0.147 120.377 120.400 0.206 0.000 3.077 74 D HA -0.123 4.316 4.640 -0.335 0.000 0.212 74 D C 0.856 177.330 176.300 0.290 0.000 1.125 74 D CA 1.547 55.705 54.000 0.264 0.000 0.970 74 D CB -1.481 39.502 40.800 0.305 0.000 1.110 74 D HN 0.590 nan 8.370 nan 0.000 0.419 75 G N 0.812 109.652 108.800 0.067 0.000 2.699 75 G HA2 0.367 4.126 3.960 -0.335 0.000 0.246 75 G HA3 0.367 4.126 3.960 -0.335 0.000 0.246 75 G C -2.119 172.285 174.900 -0.826 0.000 1.219 75 G CA -0.605 44.217 45.100 -0.463 0.000 0.866 75 G HN 0.025 nan 8.290 nan 0.000 0.572 76 P HA 0.168 nan 4.420 nan 0.000 0.272 76 P C 0.489 177.216 177.300 -0.956 0.000 1.223 76 P CA 0.273 62.099 63.100 -2.123 0.000 0.784 76 P CB 1.262 31.397 31.700 -2.607 0.000 0.923 77 A N 1.339 123.782 122.820 -0.628 0.000 2.066 77 A HA -0.059 4.060 4.320 -0.335 0.000 0.218 77 A C 0.846 178.349 177.584 -0.135 0.000 1.157 77 A CA 1.512 53.382 52.037 -0.279 0.000 0.670 77 A CB -0.888 18.015 19.000 -0.162 0.000 0.804 77 A HN 0.766 nan 8.150 nan 0.000 0.453 78 H N -0.942 117.952 119.070 -0.293 0.000 3.046 78 H HA 0.575 4.930 4.556 -0.335 0.000 0.361 78 H C -1.038 174.257 175.328 -0.055 0.000 1.235 78 H CA -0.736 55.234 56.048 -0.130 0.000 1.146 78 H CB 1.126 30.812 29.762 -0.127 0.000 1.859 78 H HN 0.373 nan 8.280 nan 0.000 0.548 79 H N 1.347 119.930 119.070 -0.811 0.000 3.017 79 H HA 0.528 4.882 4.556 -0.337 0.000 0.346 79 H C -1.697 173.330 175.328 -0.502 0.000 1.286 79 H CA -0.788 54.932 56.048 -0.546 0.000 1.120 79 H CB 1.709 31.327 29.762 -0.239 0.000 1.860 79 H HN 0.741 nan 8.280 nan 0.000 0.542 80 D N 0.798 121.045 120.400 -0.255 0.000 2.583 80 D HA 0.549 4.988 4.640 -0.335 0.000 0.248 80 D C -1.123 175.230 176.300 0.088 0.000 1.209 80 D CA -0.867 53.050 54.000 -0.139 0.000 0.848 80 D CB 1.956 42.754 40.800 -0.003 0.000 1.431 80 D HN 0.529 nan 8.370 nan 0.000 0.436 81 L N 0.045 121.333 121.223 0.109 0.000 2.365 81 L HA 0.822 4.961 4.340 -0.335 0.000 0.273 81 L C -0.127 176.857 176.870 0.190 0.000 1.000 81 L CA -0.769 54.166 54.840 0.158 0.000 0.819 81 L CB 1.989 44.119 42.059 0.118 0.000 1.284 81 L HN 0.764 nan 8.230 nan 0.000 0.418 82 T N -2.736 111.949 114.554 0.218 0.000 2.865 82 T HA 0.533 4.682 4.350 -0.335 0.000 0.294 82 T C -1.172 173.712 174.700 0.307 0.000 1.119 82 T CA -0.716 61.515 62.100 0.219 0.000 1.007 82 T CB 2.232 71.152 68.868 0.086 0.000 1.225 82 T HN 0.718 nan 8.240 nan 0.000 0.515 83 H N 1.063 120.273 119.070 0.233 0.000 2.806 83 H HA 0.522 4.892 4.556 -0.310 0.000 0.367 83 H C -1.391 174.114 175.328 0.296 0.000 1.136 83 H CA -0.483 55.728 56.048 0.271 0.000 1.178 83 H CB 2.047 32.001 29.762 0.319 0.000 1.718 83 H HN 1.075 nan 8.280 nan 0.000 0.540 84 H N 3.539 122.323 119.070 -0.477 0.000 3.042 84 H HA 0.347 4.976 4.556 0.122 0.000 0.346 84 H C -1.535 173.553 175.328 -0.400 0.000 1.294 84 H CA -0.889 54.968 56.048 -0.318 0.000 1.141 84 H CB 1.261 30.966 29.762 -0.095 0.000 1.872 84 H HN 0.478 nan 8.280 nan 0.000 0.541 85 I N 2.732 123.195 120.570 -0.179 0.000 2.378 85 I HA 0.136 4.105 4.170 -0.335 0.000 0.291 85 I C -0.094 176.041 176.117 0.030 0.000 0.992 85 I CA -0.724 60.485 61.300 -0.151 0.000 1.154 85 I CB 1.479 39.459 38.000 -0.034 0.000 1.315 85 I HN 0.590 nan 8.210 nan 0.000 0.448 86 D N 4.260 124.677 120.400 0.028 0.000 2.447 86 D HA 0.001 4.440 4.640 -0.335 0.000 0.265 86 D C 0.759 177.105 176.300 0.077 0.000 1.250 86 D CA -0.498 53.585 54.000 0.140 0.000 1.046 86 D CB 0.314 41.229 40.800 0.191 0.000 1.095 86 D HN 0.560 nan 8.370 nan 0.000 0.555 87 N N -0.972 117.765 118.700 0.061 0.000 2.521 87 N HA -0.121 4.418 4.740 -0.335 0.000 0.188 87 N C 0.528 176.029 175.510 -0.015 0.000 1.146 87 N CA 0.505 53.566 53.050 0.018 0.000 0.893 87 N CB -0.103 38.386 38.487 0.003 0.000 0.975 87 N HN 0.310 nan 8.380 nan 0.000 0.451 88 Q N -0.624 119.157 119.800 -0.031 0.000 2.282 88 Q HA 0.253 4.392 4.340 -0.335 0.000 0.206 88 Q C 0.801 176.781 176.000 -0.034 0.000 0.878 88 Q CA 0.509 56.269 55.803 -0.072 0.000 0.944 88 Q CB 0.301 28.850 28.738 -0.314 0.000 1.100 88 Q HN 0.566 nan 8.270 nan 0.000 0.509 89 G N 0.583 109.360 108.800 -0.038 0.000 2.157 89 G HA2 -0.288 3.471 3.960 -0.335 0.000 0.248 89 G HA3 -0.288 3.471 3.960 -0.335 0.000 0.248 89 G C -0.382 174.390 174.900 -0.214 0.000 0.979 89 G CA -0.154 44.872 45.100 -0.122 0.000 0.650 89 G HN 0.279 nan 8.290 nan 0.000 0.529 90 Y N 1.489 121.683 120.300 -0.176 0.000 2.316 90 Y HA 0.493 4.837 4.550 -0.344 0.000 0.331 90 Y C 0.993 176.712 175.900 -0.302 0.000 1.083 90 Y CA -0.547 57.437 58.100 -0.195 0.000 1.206 90 Y CB 0.802 39.234 38.460 -0.045 0.000 1.195 90 Y HN 0.204 nan 8.280 nan 0.000 0.497 91 E N 3.488 123.447 120.200 -0.402 0.000 2.259 91 E HA 0.193 4.342 4.350 -0.335 0.000 0.281 91 E C -0.803 175.541 176.600 -0.427 0.000 1.027 91 E CA -0.463 55.589 56.400 -0.580 0.000 0.838 91 E CB 0.643 29.799 29.700 -0.906 0.000 1.066 91 E HN 0.598 nan 8.360 nan 0.000 0.401 92 N N 3.630 122.064 118.700 -0.443 0.000 2.442 92 N HA 0.270 4.809 4.740 -0.335 0.000 0.274 92 N C -0.945 174.564 175.510 -0.003 0.000 1.002 92 N CA -0.414 52.538 53.050 -0.163 0.000 0.910 92 N CB 1.628 39.972 38.487 -0.238 0.000 1.244 92 N HN 0.217 nan 8.380 nan 0.000 0.492 93 L N 3.670 125.004 121.223 0.186 0.000 2.264 93 L HA 0.570 4.709 4.340 -0.335 0.000 0.289 93 L C -0.150 176.836 176.870 0.194 0.000 1.044 93 L CA -0.453 54.526 54.840 0.230 0.000 0.807 93 L CB 0.794 43.000 42.059 0.245 0.000 1.192 93 L HN 0.353 nan 8.230 nan 0.000 0.425 94 I N 3.942 124.661 120.570 0.247 0.000 2.418 94 I HA 0.321 4.290 4.170 -0.335 0.000 0.287 94 I C -0.455 175.799 176.117 0.229 0.000 1.008 94 I CA -0.778 60.675 61.300 0.254 0.000 1.104 94 I CB 2.211 40.471 38.000 0.434 0.000 1.264 94 I HN 0.199 nan 8.210 nan 0.000 0.438 95 V N 7.008 127.022 119.914 0.167 0.000 2.364 95 V HA 0.254 4.173 4.120 -0.335 0.000 0.272 95 V C 0.031 176.217 176.094 0.154 0.000 1.036 95 V CA -0.669 61.732 62.300 0.170 0.000 0.880 95 V CB 1.747 33.623 31.823 0.089 0.000 0.991 95 V HN 0.495 nan 8.190 nan 0.000 0.460 96 V N 5.527 125.480 119.914 0.066 0.000 2.370 96 V HA 0.849 4.768 4.120 -0.335 0.000 0.279 96 V C 0.589 176.492 176.094 -0.319 0.000 1.029 96 V CA 0.160 62.288 62.300 -0.286 0.000 0.870 96 V CB 1.227 32.706 31.823 -0.573 0.000 0.984 96 V HN 0.940 nan 8.190 nan 0.000 0.451 97 G N 5.373 113.884 108.800 -0.482 0.000 2.416 97 G HA2 0.617 4.376 3.960 -0.335 0.000 0.329 97 G HA3 0.617 4.376 3.960 -0.335 0.000 0.329 97 G C -1.800 172.593 174.900 -0.846 0.000 1.173 97 G CA -0.420 44.182 45.100 -0.830 0.000 0.929 97 G HN 0.662 nan 8.290 nan 0.000 0.475 98 Y N 0.509 120.428 120.300 -0.634 0.000 2.331 98 Y HA 0.447 4.794 4.550 -0.338 0.000 0.334 98 Y C -0.215 175.439 175.900 -0.410 0.000 0.960 98 Y CA -0.923 57.001 58.100 -0.294 0.000 1.130 98 Y CB 1.674 40.033 38.460 -0.167 0.000 1.164 98 Y HN 0.441 nan 8.280 nan 0.000 0.458 99 W N 3.309 124.557 121.300 -0.086 0.000 2.627 99 W HA 0.334 4.790 4.660 -0.340 0.000 0.339 99 W C 0.433 176.937 176.519 -0.023 0.000 1.058 99 W CA -0.924 56.360 57.345 -0.102 0.000 1.223 99 W CB 2.096 31.469 29.460 -0.145 0.000 1.389 99 W HN 0.564 nan 8.180 nan 0.000 0.541 100 K N 0.703 121.218 120.400 0.192 0.000 2.459 100 K HA -0.040 4.079 4.320 -0.335 0.000 0.193 100 K C 0.065 176.750 176.600 0.142 0.000 1.030 100 K CA 0.724 57.092 56.287 0.135 0.000 1.026 100 K CB 0.239 32.787 32.500 0.079 0.000 0.809 100 K HN 0.390 nan 8.250 nan 0.000 0.504 101 D N -1.896 118.601 120.400 0.161 0.000 2.654 101 D HA 0.007 4.446 4.640 -0.335 0.000 0.231 101 D C 0.716 177.061 176.300 0.074 0.000 1.239 101 D CA -0.570 53.497 54.000 0.112 0.000 0.790 101 D CB 1.377 42.230 40.800 0.089 0.000 1.480 101 D HN -0.305 nan 8.370 nan 0.000 0.442 102 V N 1.500 121.439 119.914 0.041 0.000 2.295 102 V HA -0.231 3.688 4.120 -0.335 0.000 0.246 102 V C 2.530 178.613 176.094 -0.018 0.000 1.049 102 V CA 2.359 64.654 62.300 -0.009 0.000 1.024 102 V CB -0.745 31.077 31.823 -0.002 0.000 0.648 102 V HN 0.678 nan 8.190 nan 0.000 0.447 103 S N 0.594 116.299 115.700 0.008 0.000 2.382 103 S HA -0.198 4.071 4.470 -0.335 0.000 0.228 103 S C 2.243 176.880 174.600 0.063 0.000 1.027 103 S CA 1.688 59.904 58.200 0.026 0.000 0.991 103 S CB -0.362 62.848 63.200 0.017 0.000 0.823 103 S HN 0.845 nan 8.310 nan 0.000 0.469 104 S N 1.355 117.092 115.700 0.062 0.000 2.368 104 S HA -0.113 4.156 4.470 -0.335 0.000 0.224 104 S C 1.915 176.535 174.600 0.033 0.000 1.029 104 S CA 0.869 59.136 58.200 0.111 0.000 0.988 104 S CB -0.513 62.800 63.200 0.189 0.000 0.838 104 S HN 0.391 nan 8.310 nan 0.000 0.462 105 Q N 0.803 120.436 119.800 -0.280 0.000 2.124 105 Q HA -0.217 3.922 4.340 -0.335 0.000 0.202 105 Q C 2.008 177.841 176.000 -0.280 0.000 0.977 105 Q CA 2.014 57.321 55.803 -0.827 0.000 0.850 105 Q CB -0.443 27.547 28.738 -1.247 0.000 0.901 105 Q HN 0.890 nan 8.270 nan 0.000 0.429 106 H N 0.006 118.962 119.070 -0.190 0.000 2.363 106 H HA 0.062 4.417 4.556 -0.335 0.000 0.301 106 H C 2.119 177.427 175.328 -0.033 0.000 1.074 106 H CA 1.577 57.562 56.048 -0.105 0.000 1.354 106 H CB 0.268 29.981 29.762 -0.081 0.000 1.397 106 H HN 0.106 nan 8.280 nan 0.000 0.516 107 R N -0.861 119.715 120.500 0.127 0.000 2.081 107 R HA -0.192 3.948 4.340 -0.335 0.000 0.235 107 R C 2.087 178.433 176.300 0.076 0.000 1.131 107 R CA 1.573 57.734 56.100 0.101 0.000 0.960 107 R CB -0.587 29.791 30.300 0.129 0.000 0.856 107 R HN 0.462 nan 8.270 nan 0.000 0.436 108 W N 0.977 122.246 121.300 -0.052 0.000 2.353 108 W HA -0.178 4.281 4.660 -0.336 0.000 0.319 108 W C 2.560 179.035 176.519 -0.074 0.000 1.207 108 W CA 1.796 59.135 57.345 -0.011 0.000 1.291 108 W CB -0.614 28.905 29.460 0.099 0.000 1.159 108 W HN -0.071 nan 8.180 nan 0.000 0.478 109 S N -0.816 114.853 115.700 -0.051 0.000 2.419 109 S HA -0.203 4.066 4.470 -0.335 0.000 0.235 109 S C 1.728 176.111 174.600 -0.363 0.000 1.019 109 S CA 2.172 60.185 58.200 -0.312 0.000 0.982 109 S CB -0.762 62.320 63.200 -0.196 0.000 0.789 109 S HN 0.453 nan 8.310 nan 0.000 0.490 110 T N -0.439 113.922 114.554 -0.322 0.000 3.069 110 T HA 0.261 4.410 4.350 -0.335 0.000 0.252 110 T C 0.692 175.285 174.700 -0.178 0.000 1.053 110 T CA 0.316 62.261 62.100 -0.258 0.000 0.964 110 T CB -0.191 68.495 68.868 -0.303 0.000 1.005 110 T HN 0.381 nan 8.240 nan 0.000 0.532 111 S N 1.276 116.855 115.700 -0.201 0.000 2.572 111 S HA 0.144 4.414 4.470 -0.335 0.000 0.279 111 S C 1.363 175.874 174.600 -0.149 0.000 1.341 111 S CA -0.131 57.979 58.200 -0.149 0.000 1.043 111 S CB 0.775 63.885 63.200 -0.150 0.000 0.887 111 S HN 0.267 nan 8.310 nan 0.000 0.516 112 T N 3.607 118.107 114.554 -0.090 0.000 2.620 112 T HA -0.091 4.058 4.350 -0.335 0.000 0.267 112 T C -0.877 173.779 174.700 -0.072 0.000 1.044 112 T CA 2.109 64.170 62.100 -0.066 0.000 1.161 112 T CB -1.794 67.051 68.868 -0.039 0.000 0.862 112 T HN 0.635 nan 8.240 nan 0.000 0.438 113 P HA 0.049 nan 4.420 nan 0.000 0.219 113 P C 1.370 178.611 177.300 -0.100 0.000 1.150 113 P CA 0.676 63.731 63.100 -0.075 0.000 0.814 113 P CB -0.143 31.507 31.700 -0.084 0.000 0.787 114 I N -0.259 120.166 120.570 -0.242 0.000 2.235 114 I HA -0.072 3.897 4.170 -0.335 0.000 0.241 114 I C 2.283 178.338 176.117 -0.104 0.000 1.085 114 I CA 1.353 62.446 61.300 -0.345 0.000 1.378 114 I CB -1.992 35.468 38.000 -0.900 0.000 1.076 114 I HN -0.105 nan 8.210 nan 0.000 0.415 115 A N 1.355 124.103 122.820 -0.121 0.000 1.933 115 A HA -0.193 3.927 4.320 -0.335 0.000 0.218 115 A C 2.554 180.173 177.584 0.059 0.000 1.175 115 A CA 2.350 54.380 52.037 -0.010 0.000 0.628 115 A CB -0.848 18.115 19.000 -0.061 0.000 0.814 115 A HN 0.566 nan 8.150 nan 0.000 0.444 116 S N -1.952 113.764 115.700 0.028 0.000 2.383 116 S HA -0.232 4.037 4.470 -0.335 0.000 0.227 116 S C 1.778 176.404 174.600 0.044 0.000 1.026 116 S CA 1.334 59.546 58.200 0.020 0.000 0.981 116 S CB -0.824 62.380 63.200 0.006 0.000 0.818 116 S HN 0.747 nan 8.310 nan 0.000 0.472 117 W N 1.452 122.708 121.300 -0.073 0.000 2.355 117 W HA -0.008 4.448 4.660 -0.339 0.000 0.309 117 W C 2.369 178.845 176.519 -0.071 0.000 1.206 117 W CA 1.331 58.626 57.345 -0.083 0.000 1.284 117 W CB -0.477 28.932 29.460 -0.085 0.000 1.145 117 W HN 0.415 nan 8.180 nan 0.000 0.502 118 W N 1.174 122.495 121.300 0.034 0.000 2.388 118 W HA -0.154 4.303 4.660 -0.339 0.000 0.294 118 W C 1.232 177.604 176.519 -0.246 0.000 1.212 118 W CA 1.862 59.133 57.345 -0.123 0.000 1.271 118 W CB -0.250 29.230 29.460 0.034 0.000 1.126 118 W HN -0.003 nan 8.180 nan 0.000 0.535 119 E N 0.316 120.427 120.200 -0.148 0.000 2.478 119 E HA -0.050 4.099 4.350 -0.335 0.000 0.194 119 E C 0.981 177.421 176.600 -0.267 0.000 1.045 119 E CA -0.111 56.156 56.400 -0.221 0.000 0.868 119 E CB 0.228 29.887 29.700 -0.067 0.000 0.885 119 E HN -0.130 nan 8.360 nan 0.000 0.505 120 S N 0.818 116.327 115.700 -0.317 0.000 2.560 120 S HA -0.057 4.212 4.470 -0.335 0.000 0.284 120 S C 0.886 175.302 174.600 -0.307 0.000 1.327 120 S CA -0.276 57.748 58.200 -0.292 0.000 1.055 120 S CB 0.736 63.733 63.200 -0.338 0.000 0.868 120 S HN 0.071 nan 8.310 nan 0.000 0.506 121 E N 2.562 122.636 120.200 -0.211 0.000 2.265 121 E HA -0.088 4.061 4.350 -0.335 0.000 0.196 121 E C 1.109 177.599 176.600 -0.182 0.000 0.996 121 E CA 1.213 57.508 56.400 -0.175 0.000 0.832 121 E CB -0.066 29.563 29.700 -0.118 0.000 0.756 121 E HN 0.631 nan 8.360 nan 0.000 0.491 122 D N 0.005 120.277 120.400 -0.213 0.000 2.263 122 D HA -0.100 4.339 4.640 -0.335 0.000 0.208 122 D C 1.576 177.739 176.300 -0.229 0.000 0.971 122 D CA 0.552 54.436 54.000 -0.193 0.000 0.867 122 D CB 0.057 40.740 40.800 -0.195 0.000 0.929 122 D HN 0.033 nan 8.370 nan 0.000 0.492 123 R N 0.023 120.290 120.500 -0.388 0.000 2.115 123 R HA 0.013 4.152 4.340 -0.335 0.000 0.230 123 R C 2.220 178.469 176.300 -0.085 0.000 1.111 123 R CA 0.385 56.238 56.100 -0.412 0.000 0.976 123 R CB -0.586 29.243 30.300 -0.784 0.000 0.870 123 R HN 0.328 nan 8.270 nan 0.000 0.445 124 L N 0.717 121.865 121.223 -0.125 0.000 2.209 124 L HA -0.047 4.092 4.340 -0.335 0.000 0.207 124 L C 2.229 179.088 176.870 -0.019 0.000 1.094 124 L CA 1.196 56.002 54.840 -0.057 0.000 0.790 124 L CB -0.246 41.764 42.059 -0.082 0.000 0.932 124 L HN 0.188 nan 8.230 nan 0.000 0.447 125 S N -2.333 113.349 115.700 -0.031 0.000 2.528 125 S HA -0.055 4.215 4.470 -0.335 0.000 0.219 125 S C 1.358 175.967 174.600 0.015 0.000 0.985 125 S CA 0.139 58.331 58.200 -0.013 0.000 0.914 125 S CB -0.138 63.044 63.200 -0.030 0.000 0.776 125 S HN 0.251 nan 8.310 nan 0.000 0.526 126 D N 2.126 122.556 120.400 0.049 0.000 2.221 126 D HA 0.075 4.514 4.640 -0.335 0.000 0.204 126 D C 1.842 178.177 176.300 0.057 0.000 0.982 126 D CA 1.594 55.646 54.000 0.087 0.000 0.857 126 D CB -0.700 40.235 40.800 0.226 0.000 0.934 126 D HN 0.638 nan 8.370 nan 0.000 0.475 127 G N -0.431 108.397 108.800 0.046 0.000 2.253 127 G HA2 -0.303 3.456 3.960 -0.335 0.000 0.251 127 G HA3 -0.303 3.456 3.960 -0.335 0.000 0.251 127 G C 0.390 175.303 174.900 0.022 0.000 0.998 127 G CA 0.461 45.583 45.100 0.036 0.000 0.621 127 G HN 0.354 nan 8.290 nan 0.000 0.524 128 L N 1.067 122.262 121.223 -0.047 0.000 2.453 128 L HA 0.603 4.742 4.340 -0.335 0.000 0.261 128 L C 1.374 178.053 176.870 -0.317 0.000 1.179 128 L CA -0.175 54.546 54.840 -0.199 0.000 0.813 128 L CB 0.756 42.553 42.059 -0.437 0.000 1.110 128 L HN 0.213 nan 8.230 nan 0.000 0.466 129 G N 0.643 109.292 108.800 -0.251 0.000 2.377 129 G HA2 0.576 4.335 3.960 -0.335 0.000 0.299 129 G HA3 0.576 4.335 3.960 -0.335 0.000 0.299 129 G C -1.190 173.491 174.900 -0.366 0.000 1.150 129 G CA -0.231 44.773 45.100 -0.160 0.000 0.847 129 G HN 0.256 nan 8.290 nan 0.000 0.501 130 F N 0.732 120.819 119.950 0.228 0.000 2.551 130 F HA 0.695 5.022 4.527 -0.333 0.000 0.316 130 F C -0.204 175.872 175.800 0.460 0.000 1.089 130 F CA -0.906 57.259 58.000 0.275 0.000 0.915 130 F CB 2.346 41.476 39.000 0.217 0.000 1.186 130 F HN 0.579 nan 8.300 nan 0.000 0.456 131 F N -0.345 119.949 119.950 0.572 0.000 2.631 131 F HA 0.825 5.145 4.527 -0.343 0.000 0.308 131 F C -1.397 174.544 175.800 0.235 0.000 1.097 131 F CA -1.408 56.805 58.000 0.355 0.000 0.952 131 F CB 1.856 40.950 39.000 0.157 0.000 1.307 131 F HN 0.341 nan 8.300 nan 0.000 0.450 132 R N 1.780 122.401 120.500 0.201 0.000 2.483 132 R HA 0.377 4.517 4.340 -0.335 0.000 0.303 132 R C -1.490 174.835 176.300 0.041 0.000 0.987 132 R CA -0.728 55.366 56.100 -0.010 0.000 0.881 132 R CB 2.157 32.200 30.300 -0.427 0.000 1.177 132 R HN 0.803 nan 8.270 nan 0.000 0.451 133 E N 4.164 124.495 120.200 0.218 0.000 2.183 133 E HA 0.301 4.450 4.350 -0.335 0.000 0.250 133 E C -0.716 175.990 176.600 0.177 0.000 0.901 133 E CA -0.221 56.333 56.400 0.255 0.000 0.741 133 E CB 1.407 31.375 29.700 0.447 0.000 1.182 133 E HN 0.369 nan 8.360 nan 0.000 0.425 134 I N 3.538 124.060 120.570 -0.080 0.000 2.389 134 I HA 0.343 4.312 4.170 -0.335 0.000 0.288 134 I C -0.392 175.570 176.117 -0.257 0.000 0.999 134 I CA -1.132 60.099 61.300 -0.114 0.000 1.129 134 I CB 1.442 39.340 38.000 -0.169 0.000 1.288 134 I HN 0.179 nan 8.210 nan 0.000 0.444 135 V N 2.692 122.476 119.914 -0.217 0.000 2.876 135 V HA 0.955 4.875 4.120 -0.335 0.000 0.312 135 V C -0.393 175.563 176.094 -0.230 0.000 1.085 135 V CA -0.680 61.354 62.300 -0.444 0.000 0.945 135 V CB 1.859 33.117 31.823 -0.941 0.000 1.017 135 V HN 0.773 nan 8.190 nan 0.000 0.428 136 A N 4.326 127.056 122.820 -0.150 0.000 2.943 136 A HA 0.809 4.928 4.320 -0.335 0.000 0.327 136 A C -2.770 174.967 177.584 0.255 0.000 1.141 136 A CA -1.414 50.661 52.037 0.065 0.000 0.773 136 A CB 0.648 19.657 19.000 0.016 0.000 1.143 136 A HN 0.726 nan 8.150 nan 0.000 0.463 137 P HA 0.277 nan 4.420 nan 0.000 0.279 137 P C -0.245 177.289 177.300 0.391 0.000 1.239 137 P CA -0.153 63.243 63.100 0.493 0.000 0.789 137 P CB 0.902 32.947 31.700 0.574 0.000 0.933 138 R N 1.677 122.369 120.500 0.321 0.000 2.774 138 R HA 0.265 4.404 4.340 -0.335 0.000 0.269 138 R C 1.763 178.243 176.300 0.301 0.000 1.068 138 R CA -0.159 56.099 56.100 0.263 0.000 1.180 138 R CB -0.017 30.389 30.300 0.177 0.000 1.077 138 R HN 0.479 nan 8.270 nan 0.000 0.513 139 A N 1.645 124.595 122.820 0.216 0.000 1.986 139 A HA -0.235 3.885 4.320 -0.335 0.000 0.220 139 A C 1.821 179.313 177.584 -0.153 0.000 1.171 139 A CA 2.020 54.093 52.037 0.059 0.000 0.640 139 A CB -0.626 18.424 19.000 0.083 0.000 0.811 139 A HN 0.904 nan 8.150 nan 0.000 0.451 140 E N -0.615 119.572 120.200 -0.020 0.000 2.482 140 E HA -0.121 4.028 4.350 -0.335 0.000 0.196 140 E C 1.196 177.840 176.600 0.073 0.000 1.047 140 E CA 0.844 57.229 56.400 -0.024 0.000 0.869 140 E CB -0.184 29.522 29.700 0.010 0.000 0.836 140 E HN 0.756 nan 8.360 nan 0.000 0.520 141 Q N 0.243 120.135 119.800 0.153 0.000 2.198 141 Q HA 0.220 4.359 4.340 -0.335 0.000 0.209 141 Q C -0.840 175.436 176.000 0.461 0.000 0.848 141 Q CA -0.277 55.722 55.803 0.327 0.000 0.974 141 Q CB 0.358 29.260 28.738 0.274 0.000 1.115 141 Q HN 0.346 nan 8.270 nan 0.000 0.494 142 F N -0.904 119.086 119.950 0.067 0.000 2.626 142 F HA 0.685 5.012 4.527 -0.332 0.000 0.311 142 F C -1.218 174.272 175.800 -0.517 0.000 1.088 142 F CA -1.434 56.436 58.000 -0.217 0.000 0.949 142 F CB 1.309 40.305 39.000 -0.007 0.000 1.322 142 F HN -0.172 nan 8.300 nan 0.000 0.461 143 E N 0.025 119.894 120.200 -0.552 0.000 2.343 143 E HA 0.711 4.860 4.350 -0.335 0.000 0.270 143 E C -1.363 175.193 176.600 -0.075 0.000 0.895 143 E CA -0.730 55.396 56.400 -0.456 0.000 0.767 143 E CB 2.020 31.293 29.700 -0.713 0.000 1.248 143 E HN 0.869 nan 8.360 nan 0.000 0.440 144 T N 0.065 114.589 114.554 -0.051 0.000 2.916 144 T HA 0.738 4.888 4.350 -0.335 0.000 0.292 144 T C -1.104 173.432 174.700 -0.274 0.000 1.055 144 T CA -0.978 61.062 62.100 -0.100 0.000 1.009 144 T CB 1.237 70.090 68.868 -0.025 0.000 1.118 144 T HN 0.538 nan 8.240 nan 0.000 0.497 145 L N 1.850 122.725 121.223 -0.579 0.000 2.562 145 L HA 0.629 4.768 4.340 -0.335 0.000 0.266 145 L C -2.188 174.221 176.870 -0.768 0.000 0.949 145 L CA -0.600 53.899 54.840 -0.569 0.000 0.879 145 L CB 1.569 43.319 42.059 -0.514 0.000 1.278 145 L HN 0.844 nan 8.230 nan 0.000 0.404 146 Y N 3.071 123.266 120.300 -0.174 0.000 2.409 146 Y HA 0.654 5.003 4.550 -0.336 0.000 0.343 146 Y C 0.665 176.484 175.900 -0.134 0.000 0.973 146 Y CA -0.647 57.234 58.100 -0.364 0.000 1.064 146 Y CB 2.236 40.220 38.460 -0.793 0.000 1.207 146 Y HN 0.638 nan 8.280 nan 0.000 0.452 147 A N 3.881 126.759 122.820 0.096 0.000 2.476 147 A HA 0.474 4.593 4.320 -0.335 0.000 0.263 147 A C -0.615 177.317 177.584 0.580 0.000 1.342 147 A CA 0.077 52.341 52.037 0.378 0.000 0.926 147 A CB -1.236 17.957 19.000 0.322 0.000 1.019 147 A HN 0.619 nan 8.150 nan 0.000 0.515 148 F N -5.480 114.697 119.950 0.379 0.000 2.773 148 F HA 0.520 4.844 4.527 -0.339 0.000 0.314 148 F C 0.194 175.757 175.800 -0.394 0.000 1.160 148 F CA -0.990 56.964 58.000 -0.077 0.000 0.920 148 F CB 0.754 39.731 39.000 -0.038 0.000 1.323 148 F HN -0.125 nan 8.300 nan 0.000 0.457 149 Q N -0.258 119.286 119.800 -0.426 0.000 2.378 149 Q HA 0.139 4.278 4.340 -0.335 0.000 0.229 149 Q C -0.108 175.717 176.000 -0.292 0.000 0.882 149 Q CA 0.157 55.591 55.803 -0.615 0.000 0.936 149 Q CB 0.807 29.042 28.738 -0.838 0.000 1.092 149 Q HN 0.681 nan 8.270 nan 0.000 0.535 150 E N 0.834 120.975 120.200 -0.098 0.000 2.249 150 E HA 0.142 4.292 4.350 -0.335 0.000 0.263 150 E C -0.641 175.907 176.600 -0.086 0.000 0.950 150 E CA -0.516 55.813 56.400 -0.118 0.000 0.827 150 E CB 1.123 30.744 29.700 -0.132 0.000 1.220 150 E HN -0.035 nan 8.360 nan 0.000 0.411 151 D N 0.829 121.136 120.400 -0.155 0.000 2.735 151 D HA -0.175 4.264 4.640 -0.335 0.000 0.235 151 D C -0.724 175.458 176.300 -0.197 0.000 1.175 151 D CA 0.428 54.317 54.000 -0.185 0.000 0.683 151 D CB -1.249 39.440 40.800 -0.184 0.000 1.008 151 D HN 0.472 nan 8.370 nan 0.000 0.416 152 L N 0.869 121.931 121.223 -0.268 0.000 2.513 152 L HA 0.247 4.386 4.340 -0.335 0.000 0.272 152 L C -1.208 175.434 176.870 -0.380 0.000 1.187 152 L CA -1.103 53.502 54.840 -0.392 0.000 0.895 152 L CB 0.021 41.708 42.059 -0.621 0.000 1.147 152 L HN 0.163 nan 8.230 nan 0.000 0.483 153 P HA 0.285 nan 4.420 nan 0.000 0.279 153 P C 0.448 177.566 177.300 -0.302 0.000 1.276 153 P CA 0.200 63.109 63.100 -0.318 0.000 0.801 153 P CB 1.076 32.534 31.700 -0.404 0.000 1.127 154 G N -0.408 108.277 108.800 -0.192 0.000 2.582 154 G HA2 -0.333 3.426 3.960 -0.335 0.000 0.288 154 G HA3 -0.333 3.426 3.960 -0.335 0.000 0.288 154 G C 0.978 175.311 174.900 -0.945 0.000 1.247 154 G CA 0.282 45.137 45.100 -0.409 0.000 0.972 154 G HN 0.479 nan 8.290 nan 0.000 0.557 155 V N 1.981 121.352 119.914 -0.904 0.000 2.626 155 V HA 0.109 4.028 4.120 -0.335 0.000 0.252 155 V C 2.958 178.858 176.094 -0.323 0.000 1.067 155 V CA 3.109 64.977 62.300 -0.720 0.000 1.081 155 V CB -0.912 30.665 31.823 -0.412 0.000 0.686 155 V HN 1.620 nan 8.190 nan 0.000 0.468 156 G N -0.657 108.046 108.800 -0.161 0.000 2.462 156 G HA2 -0.215 3.544 3.960 -0.335 0.000 0.220 156 G HA3 -0.215 3.544 3.960 -0.335 0.000 0.220 156 G C 1.664 176.407 174.900 -0.260 0.000 1.121 156 G CA 0.863 45.896 45.100 -0.112 0.000 0.758 156 G HN 0.704 nan 8.290 nan 0.000 0.559 157 A N 0.319 122.901 122.820 -0.397 0.000 2.067 157 A HA 0.158 4.277 4.320 -0.335 0.000 0.219 157 A C 2.434 179.820 177.584 -0.329 0.000 1.158 157 A CA 1.921 53.663 52.037 -0.492 0.000 0.661 157 A CB -0.298 18.098 19.000 -1.006 0.000 0.801 157 A HN 0.951 nan 8.150 nan 0.000 0.452 158 V N -3.887 115.884 119.914 -0.239 0.000 3.660 158 V HA 0.313 4.232 4.120 -0.335 0.000 0.276 158 V C 0.921 176.978 176.094 -0.061 0.000 1.317 158 V CA -0.034 62.192 62.300 -0.124 0.000 1.097 158 V CB -0.798 30.983 31.823 -0.071 0.000 0.863 158 V HN 0.394 nan 8.190 nan 0.000 0.438 159 M N 0.871 120.439 119.600 -0.055 0.000 2.055 159 M HA 0.290 4.569 4.480 -0.335 0.000 0.279 159 M C 0.992 177.277 176.300 -0.025 0.000 1.236 159 M CA -0.009 55.296 55.300 0.009 0.000 1.074 159 M CB 0.182 32.820 32.600 0.063 0.000 1.394 159 M HN 0.031 nan 8.290 nan 0.000 0.492 160 D N -0.336 120.063 120.400 -0.003 0.000 2.249 160 D HA 0.207 4.646 4.640 -0.335 0.000 0.205 160 D C 0.718 176.995 176.300 -0.039 0.000 0.962 160 D CA 0.814 54.802 54.000 -0.020 0.000 0.860 160 D CB 0.378 41.175 40.800 -0.005 0.000 0.955 160 D HN 0.751 nan 8.370 nan 0.000 0.505 161 G N -0.538 108.238 108.800 -0.040 0.000 2.356 161 G HA2 0.335 4.094 3.960 -0.335 0.000 0.281 161 G HA3 0.335 4.094 3.960 -0.335 0.000 0.281 161 G C -1.858 173.009 174.900 -0.056 0.000 1.246 161 G CA -0.727 44.336 45.100 -0.062 0.000 0.889 161 G HN 0.039 nan 8.290 nan 0.000 0.486 162 I N 1.092 121.626 120.570 -0.060 0.000 2.562 162 I HA 0.678 4.648 4.170 -0.335 0.000 0.301 162 I C 0.920 177.058 176.117 0.035 0.000 1.003 162 I CA -0.392 60.882 61.300 -0.043 0.000 1.127 162 I CB 1.982 39.898 38.000 -0.140 0.000 1.304 162 I HN 0.905 nan 8.210 nan 0.000 0.446 163 S N 4.664 120.434 115.700 0.117 0.000 2.661 163 S HA 0.739 5.008 4.470 -0.335 0.000 0.265 163 S C 0.452 175.211 174.600 0.265 0.000 1.225 163 S CA -0.173 58.121 58.200 0.156 0.000 0.986 163 S CB 0.709 63.997 63.200 0.148 0.000 1.008 163 S HN 0.887 nan 8.310 nan 0.000 0.565 164 G N -0.589 108.343 108.800 0.219 0.000 2.535 164 G HA2 0.380 4.139 3.960 -0.335 0.000 0.282 164 G HA3 0.380 4.139 3.960 -0.335 0.000 0.282 164 G C -0.738 174.284 174.900 0.204 0.000 1.350 164 G CA -0.907 44.358 45.100 0.275 0.000 1.039 164 G HN 0.827 nan 8.290 nan 0.000 0.509 165 E N -0.520 119.698 120.200 0.029 0.000 2.415 165 E HA 0.202 4.352 4.350 -0.335 0.000 0.263 165 E C 0.197 176.714 176.600 -0.140 0.000 0.995 165 E CA 0.173 56.395 56.400 -0.297 0.000 0.915 165 E CB 0.823 30.372 29.700 -0.253 0.000 0.951 165 E HN 0.427 nan 8.360 nan 0.000 0.449 166 I N -0.256 120.224 120.570 -0.149 0.000 2.676 166 I HA 0.244 4.213 4.170 -0.335 0.000 0.309 166 I C 0.918 177.066 176.117 0.052 0.000 0.990 166 I CA -0.613 60.675 61.300 -0.019 0.000 1.168 166 I CB 1.270 39.268 38.000 -0.003 0.000 1.343 166 I HN 0.400 nan 8.210 nan 0.000 0.482 167 N N 1.695 120.430 118.700 0.059 0.000 2.305 167 N HA -0.050 4.489 4.740 -0.335 0.000 0.179 167 N C 0.222 175.839 175.510 0.178 0.000 1.019 167 N CA 0.633 53.738 53.050 0.092 0.000 0.869 167 N CB 0.286 38.828 38.487 0.092 0.000 1.000 167 N HN 0.709 nan 8.380 nan 0.000 0.431 168 E N 0.716 120.996 120.200 0.133 0.000 2.148 168 E HA 0.065 4.215 4.350 -0.335 0.000 0.308 168 E C -0.869 175.718 176.600 -0.021 0.000 1.278 168 E CA 0.036 56.492 56.400 0.094 0.000 1.368 168 E CB -0.273 29.459 29.700 0.053 0.000 1.229 168 E HN 0.525 nan 8.360 nan 0.000 0.494 169 H N -2.874 116.116 119.070 -0.133 0.000 3.014 169 H HA 0.630 4.985 4.556 -0.334 0.000 0.337 169 H C 0.524 175.725 175.328 -0.211 0.000 1.320 169 H CA -0.737 55.132 56.048 -0.299 0.000 1.128 169 H CB 0.952 30.595 29.762 -0.198 0.000 1.862 169 H HN 0.126 nan 8.280 nan 0.000 0.536 170 G N -0.185 108.476 108.800 -0.231 0.000 2.144 170 G HA2 -0.144 3.616 3.960 -0.335 0.000 0.218 170 G HA3 -0.144 3.616 3.960 -0.335 0.000 0.218 170 G C -0.681 174.214 174.900 -0.009 0.000 0.988 170 G CA 0.253 45.293 45.100 -0.100 0.000 0.659 170 G HN 1.177 nan 8.290 nan 0.000 0.522 171 Y N -3.612 116.560 120.300 -0.213 0.000 2.552 171 Y HA 0.637 4.987 4.550 -0.332 0.000 0.337 171 Y C -0.148 175.592 175.900 -0.268 0.000 1.094 171 Y CA -3.351 54.569 58.100 -0.300 0.000 1.028 171 Y CB 0.398 38.690 38.460 -0.279 0.000 1.321 171 Y HN 0.106 nan 8.280 nan 0.000 0.456 172 W N 2.825 124.184 121.300 0.098 0.000 2.322 172 W HA 0.416 4.872 4.660 -0.339 0.000 0.328 172 W C 1.118 177.685 176.519 0.080 0.000 1.395 172 W CA 1.428 58.789 57.345 0.027 0.000 1.267 172 W CB 0.623 30.076 29.460 -0.012 0.000 1.259 172 W HN 1.177 nan 8.180 nan 0.000 0.560 173 G N 0.419 109.361 108.800 0.237 0.000 2.195 173 G HA2 -0.407 3.352 3.960 -0.335 0.000 0.224 173 G HA3 -0.407 3.352 3.960 -0.335 0.000 0.224 173 G C 1.247 176.174 174.900 0.044 0.000 0.990 173 G CA 0.332 45.533 45.100 0.169 0.000 0.639 173 G HN 0.678 nan 8.290 nan 0.000 0.514 174 S N 0.025 115.557 115.700 -0.280 0.000 2.383 174 S HA -0.002 4.267 4.470 -0.335 0.000 0.227 174 S C 2.354 176.878 174.600 -0.126 0.000 1.026 174 S CA 1.735 59.630 58.200 -0.509 0.000 0.981 174 S CB -0.375 62.190 63.200 -1.059 0.000 0.818 174 S HN 0.898 nan 8.310 nan 0.000 0.472 175 M N 1.932 121.528 119.600 -0.007 0.000 2.073 175 M HA -0.219 4.060 4.480 -0.335 0.000 0.258 175 M C 2.556 179.011 176.300 0.257 0.000 1.070 175 M CA 2.180 57.559 55.300 0.132 0.000 1.103 175 M CB -0.314 32.397 32.600 0.184 0.000 1.321 175 M HN 0.412 nan 8.290 nan 0.000 0.405 176 R N 0.217 120.850 120.500 0.221 0.000 2.091 176 R HA -0.195 3.944 4.340 -0.335 0.000 0.238 176 R C 1.682 178.117 176.300 0.225 0.000 1.136 176 R CA 2.338 58.571 56.100 0.222 0.000 0.959 176 R CB -0.430 29.915 30.300 0.075 0.000 0.856 176 R HN 0.593 nan 8.270 nan 0.000 0.437 177 E N -0.375 119.901 120.200 0.127 0.000 2.409 177 E HA -0.133 4.016 4.350 -0.335 0.000 0.198 177 E C 1.887 178.526 176.600 0.065 0.000 1.024 177 E CA 0.584 57.034 56.400 0.082 0.000 0.861 177 E CB 0.120 29.869 29.700 0.082 0.000 0.788 177 E HN 0.381 nan 8.360 nan 0.000 0.521 178 R N -0.151 120.390 120.500 0.068 0.000 2.246 178 R HA 0.063 4.202 4.340 -0.335 0.000 0.199 178 R C 0.046 176.297 176.300 -0.082 0.000 0.984 178 R CA -0.009 56.075 56.100 -0.028 0.000 1.015 178 R CB 0.142 30.394 30.300 -0.080 0.000 0.930 178 R HN 0.024 nan 8.270 nan 0.000 0.475 179 F N 2.088 122.000 119.950 -0.064 0.000 2.533 179 F HA 0.112 4.435 4.527 -0.339 0.000 0.378 179 F C -1.321 174.418 175.800 -0.101 0.000 1.070 179 F CA -2.162 55.787 58.000 -0.085 0.000 1.172 179 F CB 0.867 39.831 39.000 -0.060 0.000 1.085 179 F HN -0.162 nan 8.300 nan 0.000 0.552 180 P HA -0.207 nan 4.420 nan 0.000 0.219 180 P C 1.949 179.244 177.300 -0.009 0.000 1.146 180 P CA 1.265 64.341 63.100 -0.041 0.000 0.808 180 P CB 0.194 31.825 31.700 -0.114 0.000 0.779 181 I N -0.339 120.255 120.570 0.039 0.000 2.830 181 I HA -0.173 3.796 4.170 -0.335 0.000 0.263 181 I C 1.768 177.856 176.117 -0.047 0.000 1.230 181 I CA 1.044 62.347 61.300 0.004 0.000 1.480 181 I CB -0.160 37.856 38.000 0.028 0.000 1.095 181 I HN 0.016 nan 8.210 nan 0.000 0.455 182 S N -0.144 115.539 115.700 -0.028 0.000 2.500 182 S HA -0.240 4.029 4.470 -0.335 0.000 0.239 182 S C 1.671 176.177 174.600 -0.157 0.000 0.989 182 S CA 0.900 59.037 58.200 -0.104 0.000 0.951 182 S CB -0.426 62.753 63.200 -0.035 0.000 0.759 182 S HN 0.602 nan 8.310 nan 0.000 0.523 183 Q N 0.837 120.571 119.800 -0.110 0.000 2.291 183 Q HA -0.036 4.103 4.340 -0.335 0.000 0.205 183 Q C 1.865 177.773 176.000 -0.153 0.000 0.970 183 Q CA 1.621 57.354 55.803 -0.117 0.000 0.876 183 Q CB -0.162 28.529 28.738 -0.078 0.000 0.935 183 Q HN 0.972 nan 8.270 nan 0.000 0.455 184 T N -4.950 109.503 114.554 -0.168 0.000 3.028 184 T HA 0.126 4.275 4.350 -0.335 0.000 0.262 184 T C -0.059 174.511 174.700 -0.216 0.000 0.916 184 T CA -0.456 61.544 62.100 -0.167 0.000 0.873 184 T CB 0.641 69.456 68.868 -0.089 0.000 1.232 184 T HN -0.041 nan 8.240 nan 0.000 0.529 185 D N -0.828 119.430 120.400 -0.235 0.000 2.738 185 D HA 0.293 4.732 4.640 -0.335 0.000 0.237 185 D C -0.649 175.509 176.300 -0.238 0.000 1.123 185 D CA -0.622 53.267 54.000 -0.186 0.000 0.856 185 D CB 1.888 42.655 40.800 -0.056 0.000 1.552 185 D HN 0.195 nan 8.370 nan 0.000 0.480 186 W N 2.821 124.103 121.300 -0.029 0.000 2.800 186 W HA 0.125 4.583 4.660 -0.337 0.000 0.249 186 W C 1.412 177.887 176.519 -0.073 0.000 1.294 186 W CA -0.177 57.142 57.345 -0.043 0.000 1.402 186 W CB -0.121 29.323 29.460 -0.026 0.000 1.126 186 W HN 0.413 nan 8.180 nan 0.000 0.652 187 M N 0.880 120.540 119.600 0.101 0.000 2.302 187 M HA -0.316 3.963 4.480 -0.335 0.000 0.200 187 M C 0.085 176.417 176.300 0.054 0.000 0.366 187 M CA 0.694 55.999 55.300 0.008 0.000 0.440 187 M CB -1.674 30.828 32.600 -0.163 0.000 1.475 187 M HN 0.157 nan 8.290 nan 0.000 0.905 188 Q N 0.648 120.517 119.800 0.115 0.000 2.304 188 Q HA 0.596 4.735 4.340 -0.335 0.000 0.260 188 Q C 0.289 176.344 176.000 0.092 0.000 0.965 188 Q CA 0.113 55.971 55.803 0.092 0.000 0.898 188 Q CB 1.180 29.968 28.738 0.084 0.000 1.196 188 Q HN 0.508 nan 8.270 nan 0.000 0.402 189 A N 2.832 125.708 122.820 0.092 0.000 2.388 189 A HA 0.509 4.628 4.320 -0.335 0.000 0.257 189 A C -0.492 177.132 177.584 0.068 0.000 1.095 189 A CA 0.068 52.190 52.037 0.143 0.000 0.791 189 A CB 0.430 19.535 19.000 0.176 0.000 1.029 189 A HN 0.778 nan 8.150 nan 0.000 0.489 190 S N 0.640 116.386 115.700 0.076 0.000 2.596 190 S HA 0.884 5.153 4.470 -0.335 0.000 0.270 190 S C -0.006 174.570 174.600 -0.040 0.000 1.155 190 S CA 0.051 58.248 58.200 -0.003 0.000 0.827 190 S CB 0.953 64.177 63.200 0.040 0.000 1.130 190 S HN 2.756 nan 8.310 nan 0.000 0.467 191 G N 0.967 109.731 108.800 -0.059 0.000 2.760 191 G HA2 0.172 3.931 3.960 -0.335 0.000 0.246 191 G HA3 0.172 3.931 3.960 -0.335 0.000 0.246 191 G C -1.305 173.514 174.900 -0.135 0.000 1.359 191 G CA -0.104 44.985 45.100 -0.018 0.000 0.861 191 G HN 1.101 nan 8.290 nan 0.000 0.541 192 E N -1.253 118.948 120.200 0.002 0.000 2.299 192 E HA 0.641 4.791 4.350 -0.335 0.000 0.265 192 E C -0.325 176.361 176.600 0.143 0.000 0.911 192 E CA -1.101 55.306 56.400 0.011 0.000 0.789 192 E CB 1.926 31.608 29.700 -0.031 0.000 1.246 192 E HN 0.690 nan 8.360 nan 0.000 0.427 193 L N 2.033 123.332 121.223 0.127 0.000 2.456 193 L HA 0.212 4.351 4.340 -0.335 0.000 0.277 193 L C -0.679 176.128 176.870 -0.105 0.000 1.124 193 L CA 0.761 55.575 54.840 -0.044 0.000 0.880 193 L CB -0.321 41.489 42.059 -0.415 0.000 1.192 193 L HN 0.409 nan 8.230 nan 0.000 0.463 194 R N 3.535 124.001 120.500 -0.057 0.000 2.534 194 R HA 0.534 4.673 4.340 -0.335 0.000 0.301 194 R C -1.124 175.147 176.300 -0.048 0.000 0.961 194 R CA -1.056 54.985 56.100 -0.098 0.000 0.871 194 R CB 1.962 32.216 30.300 -0.076 0.000 1.170 194 R HN 0.360 nan 8.270 nan 0.000 0.446 195 V N 5.413 125.285 119.914 -0.070 0.000 2.479 195 V HA 0.049 3.968 4.120 -0.335 0.000 0.281 195 V C 1.419 177.519 176.094 0.010 0.000 1.031 195 V CA 0.284 62.574 62.300 -0.017 0.000 1.038 195 V CB 0.546 32.352 31.823 -0.028 0.000 0.981 195 V HN 0.774 nan 8.190 nan 0.000 0.478 196 I N 1.886 122.480 120.570 0.040 0.000 4.070 196 I HA 0.733 4.702 4.170 -0.335 0.000 0.328 196 I C 0.671 176.817 176.117 0.050 0.000 1.298 196 I CA 0.132 61.461 61.300 0.050 0.000 1.173 196 I CB 0.479 38.512 38.000 0.055 0.000 1.051 196 I HN 0.527 nan 8.210 nan 0.000 0.409 197 A N 0.882 123.732 122.820 0.050 0.000 2.540 197 A HA 0.724 4.843 4.320 -0.335 0.000 0.297 197 A C 0.035 177.644 177.584 0.042 0.000 1.056 197 A CA -0.040 52.023 52.037 0.045 0.000 0.700 197 A CB 0.562 19.591 19.000 0.048 0.000 1.280 197 A HN 0.961 nan 8.150 nan 0.000 0.398 198 G N 0.642 109.460 108.800 0.029 0.000 2.681 198 G HA2 0.330 4.089 3.960 -0.335 0.000 0.220 198 G HA3 0.330 4.089 3.960 -0.335 0.000 0.220 198 G C -0.887 174.021 174.900 0.012 0.000 1.353 198 G CA 0.254 45.367 45.100 0.021 0.000 0.872 198 G HN 1.664 nan 8.290 nan 0.000 0.557 199 D N -0.373 120.029 120.400 0.003 0.000 2.763 199 D HA 0.557 4.997 4.640 -0.335 0.000 0.235 199 D C -1.451 174.834 176.300 -0.025 0.000 1.334 199 D CA -1.579 52.414 54.000 -0.011 0.000 0.950 199 D CB 1.856 42.651 40.800 -0.009 0.000 1.433 199 D HN 0.023 nan 8.370 nan 0.000 0.580 200 P HA -0.084 nan 4.420 nan 0.000 0.217 200 P C 0.994 178.255 177.300 -0.064 0.000 1.148 200 P CA 1.249 64.300 63.100 -0.081 0.000 0.828 200 P CB 0.297 31.924 31.700 -0.122 0.000 0.783 201 A N -1.023 121.769 122.820 -0.047 0.000 2.066 201 A HA -0.063 4.056 4.320 -0.335 0.000 0.218 201 A C 2.115 179.686 177.584 -0.022 0.000 1.157 201 A CA 1.284 53.301 52.037 -0.033 0.000 0.670 201 A CB -1.203 17.780 19.000 -0.027 0.000 0.804 201 A HN 0.097 nan 8.150 nan 0.000 0.453 202 V N -1.416 118.486 119.914 -0.019 0.000 3.174 202 V HA 0.319 4.239 4.120 -0.335 0.000 0.254 202 V C 1.656 177.744 176.094 -0.010 0.000 1.120 202 V CA 0.838 63.131 62.300 -0.012 0.000 1.114 202 V CB -1.114 30.704 31.823 -0.009 0.000 0.756 202 V HN 1.015 nan 8.190 nan 0.000 0.467 203 G N 0.021 108.812 108.800 -0.015 0.000 2.525 203 G HA2 0.197 3.957 3.960 -0.335 0.000 0.248 203 G HA3 0.197 3.957 3.960 -0.335 0.000 0.248 203 G C 0.698 175.598 174.900 -0.000 0.000 1.238 203 G CA -0.321 44.773 45.100 -0.009 0.000 0.926 203 G HN 1.684 nan 8.290 nan 0.000 0.574 204 G N -0.488 108.313 108.800 0.002 0.000 2.566 204 G HA2 -0.094 3.665 3.960 -0.335 0.000 0.280 204 G HA3 -0.094 3.665 3.960 -0.335 0.000 0.280 204 G C 0.262 175.165 174.900 0.005 0.000 1.225 204 G CA 1.033 46.129 45.100 -0.006 0.000 0.966 204 G HN 1.425 nan 8.290 nan 0.000 0.560 205 R N -0.413 120.081 120.500 -0.010 0.000 2.234 205 R HA 0.520 4.660 4.340 -0.335 0.000 0.324 205 R C -0.469 175.862 176.300 0.053 0.000 1.054 205 R CA -0.399 55.705 56.100 0.006 0.000 0.912 205 R CB 1.395 31.669 30.300 -0.043 0.000 1.030 205 R HN 0.414 nan 8.270 nan 0.000 0.455 206 V N 3.870 123.856 119.914 0.120 0.000 2.588 206 V HA 0.367 4.287 4.120 -0.335 0.000 0.304 206 V C -0.364 175.857 176.094 0.212 0.000 1.042 206 V CA -0.898 61.487 62.300 0.140 0.000 0.877 206 V CB 2.208 34.105 31.823 0.124 0.000 0.996 206 V HN 0.416 nan 8.190 nan 0.000 0.425 207 V N 4.946 124.955 119.914 0.159 0.000 2.409 207 V HA 0.528 4.447 4.120 -0.335 0.000 0.291 207 V C -0.312 175.875 176.094 0.155 0.000 1.020 207 V CA -0.585 61.814 62.300 0.166 0.000 0.848 207 V CB 1.847 33.740 31.823 0.116 0.000 0.990 207 V HN 0.618 nan 8.190 nan 0.000 0.430 208 V N 5.231 125.275 119.914 0.216 0.000 2.417 208 V HA 0.547 4.466 4.120 -0.335 0.000 0.291 208 V C 0.067 176.289 176.094 0.213 0.000 1.024 208 V CA -0.780 61.636 62.300 0.195 0.000 0.861 208 V CB 1.828 33.784 31.823 0.222 0.000 0.985 208 V HN 0.907 nan 8.190 nan 0.000 0.436 209 R N 2.993 123.577 120.500 0.140 0.000 2.407 209 R HA 0.657 4.797 4.340 -0.335 0.000 0.303 209 R C 0.432 176.839 176.300 0.179 0.000 0.981 209 R CA -0.047 56.130 56.100 0.128 0.000 0.905 209 R CB 1.354 31.701 30.300 0.078 0.000 1.099 209 R HN 0.889 nan 8.270 nan 0.000 0.459 210 G N 1.610 110.550 108.800 0.233 0.000 2.616 210 G HA2 0.237 3.996 3.960 -0.335 0.000 0.268 210 G HA3 0.237 3.996 3.960 -0.335 0.000 0.268 210 G C -0.898 174.107 174.900 0.176 0.000 1.213 210 G CA -0.475 44.772 45.100 0.245 0.000 0.926 210 G HN 0.844 nan 8.290 nan 0.000 0.523 211 H N -2.093 117.103 119.070 0.211 0.000 2.710 211 H HA 0.544 4.900 4.556 -0.333 0.000 0.361 211 H C -0.805 174.644 175.328 0.202 0.000 1.175 211 H CA -1.221 54.931 56.048 0.173 0.000 1.206 211 H CB 0.646 30.497 29.762 0.148 0.000 1.750 211 H HN 0.226 nan 8.280 nan 0.000 0.553 212 D N 1.582 122.194 120.400 0.354 0.000 2.586 212 D HA -0.052 4.387 4.640 -0.335 0.000 0.234 212 D C 0.108 176.601 176.300 0.322 0.000 1.132 212 D CA 0.962 55.129 54.000 0.278 0.000 0.860 212 D CB -0.164 40.761 40.800 0.209 0.000 1.159 212 D HN 0.639 nan 8.370 nan 0.000 0.490 213 N N 1.069 119.889 118.700 0.200 0.000 2.747 213 N HA -0.215 4.324 4.740 -0.335 0.000 0.249 213 N C -0.191 175.401 175.510 0.137 0.000 1.107 213 N CA 0.339 53.463 53.050 0.124 0.000 0.707 213 N CB -1.409 37.136 38.487 0.096 0.000 1.054 213 N HN 0.534 nan 8.380 nan 0.000 0.555 214 I N 0.744 121.376 120.570 0.104 0.000 2.710 214 I HA 0.072 4.041 4.170 -0.335 0.000 0.286 214 I C 1.177 177.358 176.117 0.107 0.000 1.181 214 I CA 0.355 61.731 61.300 0.127 0.000 1.430 214 I CB 0.501 38.602 38.000 0.169 0.000 1.367 214 I HN 0.235 nan 8.210 nan 0.000 0.577 215 A N 7.254 130.153 122.820 0.131 0.000 2.337 215 A HA 0.731 4.851 4.320 -0.335 0.000 0.329 215 A C -1.004 176.682 177.584 0.170 0.000 1.146 215 A CA -0.505 51.558 52.037 0.042 0.000 0.800 215 A CB 1.387 20.386 19.000 -0.002 0.000 1.220 215 A HN 0.565 nan 8.150 nan 0.000 0.472 216 L N 2.955 124.247 121.223 0.115 0.000 2.349 216 L HA 0.726 4.865 4.340 -0.335 0.000 0.278 216 L C -0.890 176.034 176.870 0.090 0.000 0.996 216 L CA -0.432 54.470 54.840 0.104 0.000 0.825 216 L CB 1.249 43.442 42.059 0.223 0.000 1.243 216 L HN 0.673 nan 8.230 nan 0.000 0.412 217 I N 5.090 125.707 120.570 0.077 0.000 2.404 217 I HA 0.535 4.504 4.170 -0.335 0.000 0.293 217 I C -0.760 175.432 176.117 0.125 0.000 0.992 217 I CA -0.656 60.674 61.300 0.049 0.000 1.149 217 I CB 0.812 38.792 38.000 -0.033 0.000 1.315 217 I HN 0.851 nan 8.210 nan 0.000 0.446 218 R N 5.838 126.437 120.500 0.165 0.000 2.288 218 R HA 0.440 4.580 4.340 -0.335 0.000 0.326 218 R C -1.474 174.922 176.300 0.160 0.000 0.959 218 R CA -0.304 55.947 56.100 0.252 0.000 0.834 218 R CB 1.352 31.838 30.300 0.309 0.000 1.157 218 R HN 0.656 nan 8.270 nan 0.000 0.470 219 S N 2.782 118.579 115.700 0.163 0.000 2.530 219 S HA 0.645 4.914 4.470 -0.335 0.000 0.322 219 S C -0.577 174.015 174.600 -0.013 0.000 1.085 219 S CA -0.491 57.731 58.200 0.037 0.000 1.096 219 S CB 1.382 64.674 63.200 0.154 0.000 0.988 219 S HN 0.809 nan 8.310 nan 0.000 0.466 220 G N 2.888 111.368 108.800 -0.534 0.000 2.473 220 G HA2 0.666 4.425 3.960 -0.335 0.000 0.321 220 G HA3 0.666 4.425 3.960 -0.335 0.000 0.321 220 G C -1.729 173.164 174.900 -0.011 0.000 1.200 220 G CA -0.679 44.248 45.100 -0.289 0.000 0.963 220 G HN 0.578 nan 8.290 nan 0.000 0.483 221 Q N 0.152 120.144 119.800 0.320 0.000 2.323 221 Q HA 0.508 4.647 4.340 -0.335 0.000 0.271 221 Q C -1.596 174.634 176.000 0.383 0.000 1.048 221 Q CA -0.734 55.254 55.803 0.309 0.000 0.792 221 Q CB 2.996 31.921 28.738 0.312 0.000 1.280 221 Q HN 0.506 nan 8.270 nan 0.000 0.441 222 D N 1.535 122.081 120.400 0.243 0.000 2.476 222 D HA 0.275 4.715 4.640 -0.335 0.000 0.251 222 D C -1.117 175.226 176.300 0.071 0.000 1.291 222 D CA -0.659 53.398 54.000 0.096 0.000 0.939 222 D CB 0.484 41.281 40.800 -0.005 0.000 1.221 222 D HN 0.746 nan 8.370 nan 0.000 0.567 223 W N 3.591 124.794 121.300 -0.161 0.000 2.846 223 W HA 0.568 5.018 4.660 -0.350 0.000 0.391 223 W C 0.854 177.336 176.519 -0.060 0.000 1.011 223 W CA -0.091 57.167 57.345 -0.145 0.000 1.832 223 W CB -0.138 29.203 29.460 -0.199 0.000 1.151 223 W HN 0.333 nan 8.180 nan 0.000 0.582 224 A N 0.990 123.603 122.820 -0.345 0.000 2.024 224 A HA -0.178 3.942 4.320 -0.335 0.000 0.220 224 A C 1.580 179.081 177.584 -0.137 0.000 1.164 224 A CA 2.072 53.923 52.037 -0.310 0.000 0.643 224 A CB -0.406 18.416 19.000 -0.298 0.000 0.806 224 A HN 0.360 nan 8.150 nan 0.000 0.451 225 D N -0.994 119.352 120.400 -0.089 0.000 2.433 225 D HA 0.354 4.793 4.640 -0.335 0.000 0.211 225 D C 0.541 176.838 176.300 -0.006 0.000 1.114 225 D CA 0.512 54.480 54.000 -0.053 0.000 0.837 225 D CB 0.242 40.995 40.800 -0.078 0.000 0.984 225 D HN 0.396 nan 8.370 nan 0.000 0.505 226 A N 1.101 123.943 122.820 0.037 0.000 2.407 226 A HA 0.142 4.261 4.320 -0.335 0.000 0.248 226 A C 0.886 178.514 177.584 0.073 0.000 1.082 226 A CA -0.105 51.976 52.037 0.073 0.000 0.785 226 A CB 0.925 20.007 19.000 0.136 0.000 1.020 226 A HN -0.118 nan 8.150 nan 0.000 0.489 227 E N 0.570 120.806 120.200 0.061 0.000 2.376 227 E HA 0.287 4.436 4.350 -0.335 0.000 0.254 227 E C 1.610 178.253 176.600 0.073 0.000 1.213 227 E CA 0.484 56.917 56.400 0.056 0.000 0.945 227 E CB 0.633 30.357 29.700 0.040 0.000 1.057 227 E HN 0.696 nan 8.360 nan 0.000 0.479 228 A N 1.665 124.522 122.820 0.063 0.000 1.917 228 A HA -0.257 3.862 4.320 -0.335 0.000 0.219 228 A C 1.571 179.194 177.584 0.066 0.000 1.182 228 A CA 2.426 54.503 52.037 0.067 0.000 0.633 228 A CB -0.581 18.450 19.000 0.051 0.000 0.819 228 A HN 0.689 nan 8.150 nan 0.000 0.448 229 D N -0.540 119.892 120.400 0.054 0.000 2.149 229 D HA -0.182 4.257 4.640 -0.335 0.000 0.201 229 D C 1.743 178.078 176.300 0.059 0.000 0.972 229 D CA 1.477 55.505 54.000 0.048 0.000 0.835 229 D CB -0.740 40.081 40.800 0.035 0.000 0.966 229 D HN 0.657 nan 8.370 nan 0.000 0.476 230 E N 0.429 120.671 120.200 0.071 0.000 2.107 230 E HA -0.109 4.041 4.350 -0.335 0.000 0.191 230 E C 2.302 178.979 176.600 0.130 0.000 0.982 230 E CA 0.366 56.820 56.400 0.091 0.000 0.809 230 E CB 0.132 29.884 29.700 0.087 0.000 0.756 230 E HN 0.146 nan 8.360 nan 0.000 0.459 231 R N 0.022 120.607 120.500 0.141 0.000 2.096 231 R HA -0.119 4.021 4.340 -0.335 0.000 0.240 231 R C 2.616 178.987 176.300 0.120 0.000 1.139 231 R CA 1.697 57.904 56.100 0.178 0.000 0.952 231 R CB -0.365 30.050 30.300 0.192 0.000 0.854 231 R HN 0.072 nan 8.270 nan 0.000 0.436 232 S N 0.936 116.685 115.700 0.082 0.000 2.382 232 S HA -0.060 4.210 4.470 -0.335 0.000 0.228 232 S C 1.950 176.565 174.600 0.024 0.000 1.027 232 S CA 0.916 59.141 58.200 0.041 0.000 0.991 232 S CB -0.121 63.100 63.200 0.035 0.000 0.823 232 S HN 0.198 nan 8.310 nan 0.000 0.469 233 L N -0.368 120.884 121.223 0.049 0.000 2.046 233 L HA -0.144 3.995 4.340 -0.335 0.000 0.208 233 L C 2.322 179.221 176.870 0.048 0.000 1.077 233 L CA 1.597 56.463 54.840 0.042 0.000 0.747 233 L CB -0.519 41.574 42.059 0.056 0.000 0.896 233 L HN 0.368 nan 8.230 nan 0.000 0.432 234 Y N 0.456 120.735 120.300 -0.035 0.000 2.163 234 Y HA -0.185 4.159 4.550 -0.343 0.000 0.288 234 Y C 2.278 178.089 175.900 -0.147 0.000 1.136 234 Y CA 1.466 59.516 58.100 -0.083 0.000 1.147 234 Y CB -0.162 38.231 38.460 -0.111 0.000 0.987 234 Y HN -0.028 nan 8.280 nan 0.000 0.509 235 L N -0.231 120.842 121.223 -0.251 0.000 2.217 235 L HA -0.141 3.998 4.340 -0.335 0.000 0.211 235 L C 1.536 178.261 176.870 -0.242 0.000 1.107 235 L CA 1.284 55.924 54.840 -0.333 0.000 0.783 235 L CB -0.312 41.657 42.059 -0.151 0.000 0.919 235 L HN 0.250 nan 8.230 nan 0.000 0.442 236 D N -1.095 119.214 120.400 -0.152 0.000 2.379 236 D HA -0.036 4.404 4.640 -0.335 0.000 0.218 236 D C 1.843 178.083 176.300 -0.099 0.000 1.006 236 D CA 0.610 54.550 54.000 -0.100 0.000 0.893 236 D CB 0.481 41.251 40.800 -0.049 0.000 1.019 236 D HN 0.245 nan 8.370 nan 0.000 0.503 237 E N -0.045 120.091 120.200 -0.107 0.000 2.399 237 E HA 0.199 4.349 4.350 -0.335 0.000 0.205 237 E C 2.109 178.655 176.600 -0.091 0.000 0.906 237 E CA 0.064 56.421 56.400 -0.072 0.000 0.998 237 E CB 1.175 30.856 29.700 -0.032 0.000 1.002 237 E HN 0.290 nan 8.360 nan 0.000 0.501 238 I N 0.228 120.695 120.570 -0.172 0.000 2.899 238 I HA -0.061 3.908 4.170 -0.335 0.000 0.257 238 I C 2.183 178.122 176.117 -0.296 0.000 1.115 238 I CA 0.090 61.285 61.300 -0.173 0.000 1.451 238 I CB 0.047 38.011 38.000 -0.060 0.000 1.251 238 I HN 0.010 nan 8.210 nan 0.000 0.456 239 L N 2.720 123.586 121.223 -0.595 0.000 2.013 239 L HA -0.112 4.027 4.340 -0.335 0.000 0.212 239 L C -0.654 176.084 176.870 -0.220 0.000 1.073 239 L CA 2.569 57.107 54.840 -0.503 0.000 0.753 239 L CB -1.702 39.956 42.059 -0.669 0.000 0.890 239 L HN 0.032 nan 8.230 nan 0.000 0.432 240 P HA -0.192 nan 4.420 nan 0.000 0.216 240 P C 1.773 179.043 177.300 -0.051 0.000 1.157 240 P CA 2.653 65.704 63.100 -0.082 0.000 0.880 240 P CB -0.450 31.210 31.700 -0.067 0.000 0.791 241 T N -2.601 111.922 114.554 -0.052 0.000 2.777 241 T HA -0.140 4.009 4.350 -0.335 0.000 0.266 241 T C 1.775 176.475 174.700 0.000 0.000 1.040 241 T CA 0.970 63.063 62.100 -0.011 0.000 1.141 241 T CB -1.295 67.572 68.868 -0.003 0.000 0.868 241 T HN -0.082 nan 8.240 nan 0.000 0.444 242 L N 1.389 122.582 121.223 -0.049 0.000 2.012 242 L HA -0.019 4.120 4.340 -0.335 0.000 0.210 242 L C 2.753 179.509 176.870 -0.191 0.000 1.073 242 L CA 2.125 56.910 54.840 -0.092 0.000 0.748 242 L CB -1.255 40.726 42.059 -0.129 0.000 0.891 242 L HN 0.298 nan 8.230 nan 0.000 0.431 243 Q N -0.725 118.977 119.800 -0.162 0.000 2.096 243 Q HA -0.216 3.923 4.340 -0.335 0.000 0.204 243 Q C 2.522 178.516 176.000 -0.010 0.000 0.982 243 Q CA 2.230 57.972 55.803 -0.102 0.000 0.850 243 Q CB -0.639 28.110 28.738 0.018 0.000 0.901 243 Q HN 0.626 nan 8.270 nan 0.000 0.422 244 S N -1.083 114.636 115.700 0.033 0.000 2.370 244 S HA -0.127 4.143 4.470 -0.335 0.000 0.226 244 S C 1.906 176.614 174.600 0.180 0.000 1.033 244 S CA 1.536 59.796 58.200 0.100 0.000 1.011 244 S CB -0.864 62.389 63.200 0.089 0.000 0.852 244 S HN 0.637 nan 8.310 nan 0.000 0.457 245 G N 1.213 110.127 108.800 0.190 0.000 2.402 245 G HA2 -0.123 3.636 3.960 -0.335 0.000 0.216 245 G HA3 -0.123 3.636 3.960 -0.335 0.000 0.216 245 G C 1.486 176.540 174.900 0.257 0.000 1.162 245 G CA 0.964 46.279 45.100 0.360 0.000 0.777 245 G HN 0.428 nan 8.290 nan 0.000 0.539 246 M N 1.003 120.631 119.600 0.046 0.000 2.132 246 M HA 0.024 4.303 4.480 -0.335 0.000 0.263 246 M C 2.034 178.345 176.300 0.019 0.000 1.065 246 M CA 0.896 56.166 55.300 -0.049 0.000 1.122 246 M CB -1.012 31.428 32.600 -0.266 0.000 1.365 246 M HN 0.083 nan 8.290 nan 0.000 0.411 247 D N 0.061 120.501 120.400 0.066 0.000 2.104 247 D HA -0.178 4.261 4.640 -0.335 0.000 0.194 247 D C 1.798 178.141 176.300 0.070 0.000 0.994 247 D CA 1.060 55.104 54.000 0.074 0.000 0.830 247 D CB -0.509 40.350 40.800 0.098 0.000 0.959 247 D HN 0.299 nan 8.370 nan 0.000 0.452 248 F N 1.282 121.245 119.950 0.023 0.000 2.046 248 F HA -0.184 4.140 4.527 -0.338 0.000 0.297 248 F C 2.147 177.890 175.800 -0.094 0.000 1.123 248 F CA 1.390 59.400 58.000 0.017 0.000 1.199 248 F CB -0.387 38.676 39.000 0.106 0.000 0.972 248 F HN -0.098 nan 8.300 nan 0.000 0.474 249 L N 0.039 121.185 121.223 -0.129 0.000 2.083 249 L HA -0.211 3.929 4.340 -0.335 0.000 0.209 249 L C 2.729 179.370 176.870 -0.382 0.000 1.083 249 L CA 1.585 56.187 54.840 -0.395 0.000 0.752 249 L CB -0.778 41.028 42.059 -0.422 0.000 0.899 249 L HN 0.153 nan 8.230 nan 0.000 0.433 250 R N 0.122 120.484 120.500 -0.230 0.000 2.096 250 R HA -0.171 3.969 4.340 -0.335 0.000 0.235 250 R C 0.974 177.159 176.300 -0.193 0.000 1.127 250 R CA 1.816 57.814 56.100 -0.170 0.000 0.968 250 R CB 0.043 30.304 30.300 -0.065 0.000 0.861 250 R HN 0.368 nan 8.270 nan 0.000 0.440 251 D N -1.203 119.057 120.400 -0.234 0.000 2.441 251 D HA 0.078 4.517 4.640 -0.335 0.000 0.210 251 D C -0.008 176.111 176.300 -0.302 0.000 1.102 251 D CA 0.231 54.106 54.000 -0.208 0.000 0.840 251 D CB 0.477 41.199 40.800 -0.130 0.000 0.990 251 D HN 0.197 nan 8.370 nan 0.000 0.505 252 N N 0.239 118.636 118.700 -0.505 0.000 2.451 252 N HA 0.101 4.640 4.740 -0.335 0.000 0.271 252 N C 1.406 176.603 175.510 -0.522 0.000 1.410 252 N CA -0.040 52.666 53.050 -0.574 0.000 0.884 252 N CB 1.600 39.490 38.487 -0.994 0.000 1.332 252 N HN 0.014 nan 8.380 nan 0.000 0.498 253 G N 2.760 111.302 108.800 -0.430 0.000 2.514 253 G HA2 -0.207 3.552 3.960 -0.335 0.000 0.217 253 G HA3 -0.207 3.552 3.960 -0.335 0.000 0.217 253 G C -0.781 173.924 174.900 -0.325 0.000 1.198 253 G CA 1.018 45.863 45.100 -0.425 0.000 0.780 253 G HN 0.253 nan 8.290 nan 0.000 0.565 254 P HA -0.018 nan 4.420 nan 0.000 0.218 254 P C 2.074 179.314 177.300 -0.100 0.000 1.148 254 P CA 1.797 64.819 63.100 -0.130 0.000 0.822 254 P CB -0.145 31.503 31.700 -0.087 0.000 0.784 255 A N -0.453 122.305 122.820 -0.104 0.000 1.972 255 A HA -0.123 3.996 4.320 -0.335 0.000 0.219 255 A C 2.018 179.617 177.584 0.024 0.000 1.169 255 A CA 2.203 54.223 52.037 -0.028 0.000 0.635 255 A CB -1.425 17.567 19.000 -0.012 0.000 0.810 255 A HN 0.238 nan 8.150 nan 0.000 0.446 256 V N -5.176 114.729 119.914 -0.013 0.000 3.605 256 V HA 0.580 4.500 4.120 -0.335 0.000 0.284 256 V C 1.190 177.327 176.094 0.073 0.000 1.386 256 V CA 0.640 63.006 62.300 0.110 0.000 1.053 256 V CB -0.497 31.472 31.823 0.242 0.000 0.857 256 V HN 1.515 nan 8.190 nan 0.000 0.436 257 G N -0.124 108.598 108.800 -0.130 0.000 2.140 257 G HA2 -0.238 3.521 3.960 -0.335 0.000 0.211 257 G HA3 -0.238 3.521 3.960 -0.335 0.000 0.211 257 G C -0.021 174.545 174.900 -0.557 0.000 1.013 257 G CA -0.004 44.973 45.100 -0.206 0.000 0.705 257 G HN 1.038 nan 8.290 nan 0.000 0.508 258 C N 1.259 120.049 119.300 -0.850 0.000 2.258 258 C HA 0.692 4.951 4.460 -0.335 0.000 0.321 258 C C 1.801 176.386 174.990 -0.674 0.000 1.168 258 C CA -0.948 57.296 59.018 -1.291 0.000 1.531 258 C CB -1.063 25.646 27.740 -1.718 0.000 2.095 258 C HN 0.371 nan 8.230 nan 0.000 0.449 259 Y N 3.040 123.076 120.300 -0.440 0.000 2.224 259 Y HA 0.080 4.424 4.550 -0.344 0.000 0.289 259 Y C 1.815 177.519 175.900 -0.326 0.000 1.146 259 Y CA 1.542 59.459 58.100 -0.305 0.000 1.182 259 Y CB -0.168 38.153 38.460 -0.232 0.000 0.983 259 Y HN 0.668 nan 8.280 nan 0.000 0.524 260 S N -0.566 115.026 115.700 -0.180 0.000 2.566 260 S HA 0.454 4.723 4.470 -0.335 0.000 0.273 260 S C -1.636 172.857 174.600 -0.178 0.000 1.157 260 S CA -0.845 57.249 58.200 -0.176 0.000 0.938 260 S CB 0.854 63.947 63.200 -0.179 0.000 1.087 260 S HN 0.251 nan 8.310 nan 0.000 0.474 261 N N 2.437 121.030 118.700 -0.179 0.000 2.448 261 N HA 0.523 5.063 4.740 -0.335 0.000 0.279 261 N C -1.304 174.155 175.510 -0.084 0.000 1.025 261 N CA -0.504 52.461 53.050 -0.143 0.000 0.898 261 N CB 1.104 39.460 38.487 -0.218 0.000 1.303 261 N HN 0.584 nan 8.380 nan 0.000 0.495 262 R N 2.284 122.744 120.500 -0.067 0.000 2.494 262 R HA 0.438 4.577 4.340 -0.335 0.000 0.305 262 R C -1.371 174.924 176.300 -0.008 0.000 0.959 262 R CA -0.770 55.225 56.100 -0.174 0.000 0.864 262 R CB 1.652 31.717 30.300 -0.392 0.000 1.159 262 R HN 0.385 nan 8.270 nan 0.000 0.446 263 F N 4.584 124.430 119.950 -0.172 0.000 2.366 263 F HA 0.350 4.611 4.527 -0.443 0.000 0.366 263 F C -0.491 175.272 175.800 -0.062 0.000 1.096 263 F CA -1.113 56.849 58.000 -0.062 0.000 1.060 263 F CB 0.941 39.952 39.000 0.017 0.000 1.282 263 F HN 0.276 nan 8.300 nan 0.000 0.450 264 V N 3.619 123.318 119.914 -0.359 0.000 2.881 264 V HA 0.753 4.672 4.120 -0.335 0.000 0.316 264 V C -0.985 174.900 176.094 -0.350 0.000 1.070 264 V CA -1.003 61.114 62.300 -0.305 0.000 0.976 264 V CB 1.942 33.599 31.823 -0.276 0.000 1.038 264 V HN 0.752 nan 8.190 nan 0.000 0.446 265 R N 2.208 122.635 120.500 -0.123 0.000 2.480 265 R HA 0.496 4.636 4.340 -0.335 0.000 0.306 265 R C -0.373 176.002 176.300 0.124 0.000 0.958 265 R CA -0.276 55.797 56.100 -0.045 0.000 0.861 265 R CB 1.087 31.294 30.300 -0.156 0.000 1.171 265 R HN 0.961 nan 8.270 nan 0.000 0.445 266 N N 3.165 121.938 118.700 0.121 0.000 2.441 266 N HA 0.229 4.768 4.740 -0.335 0.000 0.251 266 N C -0.388 175.246 175.510 0.206 0.000 1.242 266 N CA 0.385 53.535 53.050 0.167 0.000 0.898 266 N CB 0.526 39.101 38.487 0.146 0.000 1.100 266 N HN 0.513 nan 8.380 nan 0.000 0.443 267 I N -2.627 118.048 120.570 0.175 0.000 3.042 267 I HA 0.573 4.542 4.170 -0.335 0.000 0.310 267 I C -0.651 175.502 176.117 0.059 0.000 1.117 267 I CA -1.285 60.091 61.300 0.128 0.000 1.003 267 I CB 2.013 40.081 38.000 0.114 0.000 1.228 267 I HN 0.378 nan 8.210 nan 0.000 0.443 268 D N 2.531 122.941 120.400 0.017 0.000 2.447 268 D HA 0.124 4.563 4.640 -0.335 0.000 0.265 268 D C 0.826 177.127 176.300 0.002 0.000 1.250 268 D CA -0.439 53.561 54.000 0.000 0.000 1.046 268 D CB 0.927 41.717 40.800 -0.016 0.000 1.095 268 D HN 0.653 nan 8.370 nan 0.000 0.555 269 I N -0.520 120.050 120.570 -0.001 0.000 2.567 269 I HA -0.177 3.793 4.170 -0.335 0.000 0.257 269 I C 0.658 176.767 176.117 -0.014 0.000 1.184 269 I CA 1.370 62.670 61.300 0.001 0.000 1.451 269 I CB -0.237 37.764 38.000 0.000 0.000 1.089 269 I HN 0.241 nan 8.210 nan 0.000 0.441 270 D N -0.036 120.347 120.400 -0.028 0.000 2.369 270 D HA 0.257 4.696 4.640 -0.335 0.000 0.211 270 D C 1.612 177.869 176.300 -0.072 0.000 1.077 270 D CA 0.868 54.841 54.000 -0.045 0.000 0.842 270 D CB 0.423 41.195 40.800 -0.047 0.000 0.947 270 D HN 0.378 nan 8.370 nan 0.000 0.509 271 G N 1.311 110.067 108.800 -0.074 0.000 2.157 271 G HA2 -0.254 3.506 3.960 -0.335 0.000 0.248 271 G HA3 -0.254 3.506 3.960 -0.335 0.000 0.248 271 G C 0.162 174.890 174.900 -0.286 0.000 0.979 271 G CA -0.463 44.553 45.100 -0.140 0.000 0.650 271 G HN 0.197 nan 8.290 nan 0.000 0.529 272 N N 0.574 119.154 118.700 -0.201 0.000 2.497 272 N HA 0.406 4.946 4.740 -0.335 0.000 0.271 272 N C 0.242 175.665 175.510 -0.145 0.000 1.142 272 N CA 0.018 52.933 53.050 -0.225 0.000 0.965 272 N CB 0.304 38.728 38.487 -0.104 0.000 1.077 272 N HN 0.042 nan 8.380 nan 0.000 0.462 273 F N 1.490 121.429 119.950 -0.019 0.000 2.572 273 F HA 0.138 4.464 4.527 -0.335 0.000 0.370 273 F C 1.089 176.870 175.800 -0.031 0.000 1.103 273 F CA -0.142 57.854 58.000 -0.006 0.000 1.286 273 F CB 0.096 39.111 39.000 0.025 0.000 1.105 273 F HN 0.121 nan 8.300 nan 0.000 0.583 274 L N 2.562 123.883 121.223 0.163 0.000 2.332 274 L HA 0.398 4.537 4.340 -0.335 0.000 0.269 274 L C 0.116 176.864 176.870 -0.203 0.000 1.016 274 L CA -0.972 53.853 54.840 -0.026 0.000 0.809 274 L CB 1.011 43.043 42.059 -0.045 0.000 1.280 274 L HN 0.346 nan 8.230 nan 0.000 0.447 275 D N 2.502 122.615 120.400 -0.478 0.000 3.085 275 D HA 0.411 4.850 4.640 -0.335 0.000 0.243 275 D C -0.760 174.627 176.300 -1.523 0.000 1.232 275 D CA 0.312 53.545 54.000 -1.279 0.000 0.913 275 D CB -0.030 39.978 40.800 -1.320 0.000 1.108 275 D HN 0.089 nan 8.370 nan 0.000 0.468 276 L N 0.067 120.823 121.223 -0.778 0.000 2.422 276 L HA 0.438 4.577 4.340 -0.335 0.000 0.264 276 L C 0.091 177.019 176.870 0.096 0.000 0.984 276 L CA -0.597 54.090 54.840 -0.255 0.000 0.819 276 L CB 2.240 44.279 42.059 -0.032 0.000 1.330 276 L HN -0.082 nan 8.230 nan 0.000 0.410 277 S N 0.420 116.356 115.700 0.394 0.000 2.651 277 S HA 0.950 5.219 4.470 -0.335 0.000 0.279 277 S C -1.415 173.485 174.600 0.500 0.000 1.148 277 S CA -0.768 57.622 58.200 0.317 0.000 0.837 277 S CB 2.216 65.563 63.200 0.245 0.000 1.138 277 S HN 0.649 nan 8.310 nan 0.000 0.478 278 Y N -1.275 119.172 120.300 0.246 0.000 2.604 278 Y HA 0.551 4.927 4.550 -0.290 0.000 0.331 278 Y C -0.984 175.143 175.900 0.377 0.000 1.158 278 Y CA -1.139 57.155 58.100 0.322 0.000 1.056 278 Y CB 0.616 39.248 38.460 0.287 0.000 1.330 278 Y HN 0.863 nan 8.280 nan 0.000 0.457 279 N N 1.980 121.015 118.700 0.558 0.000 2.520 279 N HA 0.402 4.941 4.740 -0.335 0.000 0.273 279 N C -1.266 174.475 175.510 0.385 0.000 1.155 279 N CA -0.238 53.056 53.050 0.408 0.000 0.967 279 N CB 0.628 39.289 38.487 0.289 0.000 1.092 279 N HN 0.726 nan 8.380 nan 0.000 0.457 280 I N 2.285 123.001 120.570 0.243 0.000 2.390 280 I HA 0.320 4.289 4.170 -0.335 0.000 0.283 280 I C 0.319 176.485 176.117 0.082 0.000 1.016 280 I CA -0.724 60.682 61.300 0.177 0.000 1.151 280 I CB 1.758 39.833 38.000 0.126 0.000 1.293 280 I HN 0.505 nan 8.210 nan 0.000 0.458 281 G N 4.342 113.185 108.800 0.070 0.000 2.626 281 G HA2 0.551 4.310 3.960 -0.335 0.000 0.304 281 G HA3 0.551 4.310 3.960 -0.335 0.000 0.304 281 G C -1.253 173.688 174.900 0.069 0.000 1.385 281 G CA -0.419 44.739 45.100 0.095 0.000 0.957 281 G HN 0.544 nan 8.290 nan 0.000 0.504 282 H N 0.901 119.960 119.070 -0.017 0.000 2.517 282 H HA 0.508 4.849 4.556 -0.359 0.000 0.317 282 H C -1.011 174.232 175.328 -0.143 0.000 1.080 282 H CA 0.018 56.100 56.048 0.058 0.000 1.301 282 H CB 1.178 30.946 29.762 0.010 0.000 1.425 282 H HN 0.566 nan 8.280 nan 0.000 0.471 283 W N 0.946 122.248 121.300 0.003 0.000 2.736 283 W HA 0.505 4.964 4.660 -0.336 0.000 0.335 283 W C 0.826 177.180 176.519 -0.274 0.000 1.059 283 W CA -0.787 56.443 57.345 -0.192 0.000 1.226 283 W CB 1.435 30.814 29.460 -0.136 0.000 1.416 283 W HN 0.733 nan 8.180 nan 0.000 0.505 284 A N 1.552 124.144 122.820 -0.380 0.000 2.019 284 A HA 0.073 4.192 4.320 -0.335 0.000 0.219 284 A C 0.728 178.415 177.584 0.172 0.000 1.164 284 A CA 1.810 53.688 52.037 -0.265 0.000 0.644 284 A CB -0.482 18.287 19.000 -0.384 0.000 0.805 284 A HN 0.555 nan 8.150 nan 0.000 0.449 285 S N -3.364 112.426 115.700 0.148 0.000 2.596 285 S HA 0.483 4.752 4.470 -0.335 0.000 0.270 285 S C 0.150 174.783 174.600 0.055 0.000 1.155 285 S CA -0.166 58.108 58.200 0.124 0.000 0.827 285 S CB 0.782 64.034 63.200 0.088 0.000 1.130 285 S HN 0.377 nan 8.310 nan 0.000 0.467 286 L N 1.631 122.840 121.223 -0.023 0.000 2.046 286 L HA -0.020 4.119 4.340 -0.335 0.000 0.208 286 L C 2.239 179.042 176.870 -0.111 0.000 1.077 286 L CA 2.659 57.429 54.840 -0.116 0.000 0.747 286 L CB -0.908 41.026 42.059 -0.208 0.000 0.896 286 L HN 0.938 nan 8.230 nan 0.000 0.432 287 D N -1.569 118.800 120.400 -0.052 0.000 2.144 287 D HA -0.275 4.164 4.640 -0.335 0.000 0.200 287 D C 1.852 178.128 176.300 -0.039 0.000 0.978 287 D CA 1.243 55.221 54.000 -0.036 0.000 0.833 287 D CB -0.423 40.372 40.800 -0.008 0.000 0.961 287 D HN 0.536 nan 8.370 nan 0.000 0.470 288 Q N -0.187 119.614 119.800 0.001 0.000 2.124 288 Q HA -0.101 4.038 4.340 -0.335 0.000 0.202 288 Q C 2.363 178.298 176.000 -0.108 0.000 0.977 288 Q CA 0.860 56.705 55.803 0.070 0.000 0.850 288 Q CB -0.131 28.740 28.738 0.222 0.000 0.901 288 Q HN 0.236 nan 8.270 nan 0.000 0.429 289 L N 1.094 122.042 121.223 -0.458 0.000 2.056 289 L HA -0.173 3.966 4.340 -0.335 0.000 0.207 289 L C 1.751 178.347 176.870 -0.455 0.000 1.078 289 L CA 1.822 56.022 54.840 -1.066 0.000 0.749 289 L CB -0.292 41.058 42.059 -1.182 0.000 0.901 289 L HN 0.134 nan 8.230 nan 0.000 0.433 290 E N -0.733 119.321 120.200 -0.243 0.000 2.058 290 E HA -0.238 3.911 4.350 -0.335 0.000 0.194 290 E C 2.212 178.737 176.600 -0.124 0.000 0.997 290 E CA 1.212 57.544 56.400 -0.113 0.000 0.801 290 E CB -0.154 29.518 29.700 -0.046 0.000 0.746 290 E HN 0.382 nan 8.360 nan 0.000 0.450 291 R N 0.134 120.581 120.500 -0.089 0.000 2.083 291 R HA -0.172 3.967 4.340 -0.335 0.000 0.237 291 R C 1.946 178.210 176.300 -0.060 0.000 1.137 291 R CA 1.294 57.353 56.100 -0.068 0.000 0.951 291 R CB -1.010 29.295 30.300 0.008 0.000 0.851 291 R HN 0.387 nan 8.270 nan 0.000 0.434 292 W N 2.174 123.382 121.300 -0.154 0.000 2.355 292 W HA -0.238 4.239 4.660 -0.305 0.000 0.309 292 W C 2.494 178.918 176.519 -0.158 0.000 1.206 292 W CA 2.488 59.783 57.345 -0.083 0.000 1.284 292 W CB -0.391 29.087 29.460 0.029 0.000 1.145 292 W HN 0.212 nan 8.180 nan 0.000 0.502 293 S N 0.259 115.837 115.700 -0.203 0.000 2.399 293 S HA -0.294 3.976 4.470 -0.335 0.000 0.231 293 S C 1.622 175.846 174.600 -0.627 0.000 1.022 293 S CA 1.555 59.474 58.200 -0.470 0.000 0.983 293 S CB -0.961 62.084 63.200 -0.257 0.000 0.803 293 S HN 0.692 nan 8.310 nan 0.000 0.480 294 E N 1.161 120.846 120.200 -0.858 0.000 2.447 294 E HA 0.062 4.211 4.350 -0.335 0.000 0.195 294 E C 1.621 177.625 176.600 -0.993 0.000 1.028 294 E CA 0.827 56.270 56.400 -1.594 0.000 0.876 294 E CB -0.031 28.888 29.700 -1.302 0.000 0.885 294 E HN 0.701 nan 8.360 nan 0.000 0.500 295 S N -0.841 114.490 115.700 -0.614 0.000 2.631 295 S HA 0.032 4.301 4.470 -0.335 0.000 0.246 295 S C 0.626 175.008 174.600 -0.364 0.000 1.068 295 S CA -0.567 57.384 58.200 -0.415 0.000 0.995 295 S CB -0.440 62.593 63.200 -0.277 0.000 0.944 295 S HN 0.313 nan 8.310 nan 0.000 0.529 296 H N 4.218 122.940 119.070 -0.580 0.000 2.722 296 H HA 0.236 4.595 4.556 -0.328 0.000 0.328 296 H C -1.731 173.313 175.328 -0.473 0.000 1.067 296 H CA -1.073 54.617 56.048 -0.596 0.000 1.447 296 H CB 1.555 30.719 29.762 -0.997 0.000 1.469 296 H HN 0.107 nan 8.280 nan 0.000 0.544 297 P HA -0.196 nan 4.420 nan 0.000 0.217 297 P C 1.447 178.602 177.300 -0.242 0.000 1.148 297 P CA 1.949 64.803 63.100 -0.410 0.000 0.828 297 P CB 0.009 31.464 31.700 -0.409 0.000 0.783 298 T N -2.822 111.637 114.554 -0.157 0.000 2.622 298 T HA -0.257 3.892 4.350 -0.335 0.000 0.266 298 T C 1.988 176.697 174.700 0.016 0.000 1.047 298 T CA 1.358 63.492 62.100 0.058 0.000 1.159 298 T CB -1.639 67.415 68.868 0.309 0.000 0.863 298 T HN 0.187 nan 8.240 nan 0.000 0.422 299 H N 1.305 120.209 119.070 -0.276 0.000 2.389 299 H HA 0.098 4.452 4.556 -0.337 0.000 0.299 299 H C 2.308 177.639 175.328 0.006 0.000 1.081 299 H CA 1.275 57.194 56.048 -0.215 0.000 1.345 299 H CB -0.188 29.220 29.762 -0.590 0.000 1.393 299 H HN 0.343 nan 8.280 nan 0.000 0.520 300 L N 0.259 121.426 121.223 -0.092 0.000 2.046 300 L HA -0.179 3.961 4.340 -0.335 0.000 0.208 300 L C 3.004 179.944 176.870 0.117 0.000 1.077 300 L CA 1.177 56.030 54.840 0.021 0.000 0.747 300 L CB -0.428 41.577 42.059 -0.090 0.000 0.896 300 L HN 0.215 nan 8.230 nan 0.000 0.432 301 R N 0.831 121.346 120.500 0.025 0.000 2.082 301 R HA -0.195 3.944 4.340 -0.335 0.000 0.234 301 R C 2.364 178.707 176.300 0.071 0.000 1.136 301 R CA 1.789 57.915 56.100 0.044 0.000 0.935 301 R CB -0.350 29.952 30.300 0.004 0.000 0.842 301 R HN 0.222 nan 8.270 nan 0.000 0.430 302 I N 0.183 120.775 120.570 0.036 0.000 2.113 302 I HA -0.355 3.614 4.170 -0.335 0.000 0.242 302 I C 2.307 178.459 176.117 0.058 0.000 1.064 302 I CA 1.776 63.087 61.300 0.018 0.000 1.320 302 I CB -0.414 37.572 38.000 -0.022 0.000 1.028 302 I HN 0.235 nan 8.210 nan 0.000 0.406 303 F N 1.594 121.482 119.950 -0.104 0.000 2.134 303 F HA -0.279 4.046 4.527 -0.338 0.000 0.299 303 F C 2.747 178.730 175.800 0.305 0.000 1.097 303 F CA 2.136 60.179 58.000 0.071 0.000 1.264 303 F CB -0.348 38.731 39.000 0.132 0.000 1.001 303 F HN 0.157 nan 8.300 nan 0.000 0.479 304 T N -3.788 111.002 114.554 0.394 0.000 2.937 304 T HA -0.086 4.064 4.350 -0.335 0.000 0.260 304 T C 1.789 176.590 174.700 0.169 0.000 1.051 304 T CA 1.398 63.682 62.100 0.307 0.000 1.141 304 T CB -0.957 68.059 68.868 0.247 0.000 0.879 304 T HN 0.207 nan 8.240 nan 0.000 0.459 305 T N 1.596 116.221 114.554 0.119 0.000 2.915 305 T HA 0.076 4.226 4.350 -0.335 0.000 0.269 305 T C 1.290 176.022 174.700 0.053 0.000 1.071 305 T CA 0.717 62.857 62.100 0.066 0.000 1.132 305 T CB -0.522 68.374 68.868 0.046 0.000 0.878 305 T HN 0.362 nan 8.240 nan 0.000 0.479 306 F N 1.583 121.439 119.950 -0.155 0.000 2.075 306 F HA 0.031 4.361 4.527 -0.328 0.000 0.297 306 F C 1.500 177.069 175.800 -0.386 0.000 1.113 306 F CA 0.677 58.482 58.000 -0.325 0.000 1.218 306 F CB -0.635 38.041 39.000 -0.540 0.000 0.984 306 F HN 0.110 nan 8.300 nan 0.000 0.472 307 F N 0.291 120.022 119.950 -0.365 0.000 2.502 307 F HA 0.040 4.367 4.527 -0.333 0.000 0.298 307 F C 2.590 178.232 175.800 -0.264 0.000 1.111 307 F CA 1.038 58.775 58.000 -0.440 0.000 1.445 307 F CB -0.694 38.110 39.000 -0.326 0.000 1.081 307 F HN -0.080 nan 8.300 nan 0.000 0.558 308 R N 0.630 121.122 120.500 -0.014 0.000 2.073 308 R HA -0.089 4.050 4.340 -0.335 0.000 0.229 308 R C 1.945 178.212 176.300 -0.056 0.000 1.120 308 R CA 1.849 57.942 56.100 -0.012 0.000 0.967 308 R CB -0.183 30.124 30.300 0.013 0.000 0.862 308 R HN 0.284 nan 8.270 nan 0.000 0.436 309 V N -2.864 116.995 119.914 -0.092 0.000 3.590 309 V HA 0.343 4.262 4.120 -0.335 0.000 0.265 309 V C 2.041 178.049 176.094 -0.144 0.000 1.239 309 V CA 0.726 62.976 62.300 -0.084 0.000 1.117 309 V CB 0.077 31.876 31.823 -0.040 0.000 0.818 309 V HN 0.269 nan 8.190 nan 0.000 0.451 310 A N 1.635 124.280 122.820 -0.292 0.000 2.001 310 A HA -0.289 3.830 4.320 -0.335 0.000 0.224 310 A C 2.514 179.970 177.584 -0.212 0.000 1.203 310 A CA 3.151 54.938 52.037 -0.418 0.000 0.667 310 A CB -1.187 17.431 19.000 -0.636 0.000 0.823 310 A HN 1.201 nan 8.150 nan 0.000 0.473 311 A N -1.023 121.717 122.820 -0.134 0.000 1.948 311 A HA 0.065 4.184 4.320 -0.335 0.000 0.220 311 A C 2.164 179.720 177.584 -0.047 0.000 1.177 311 A CA 1.917 53.910 52.037 -0.073 0.000 0.636 311 A CB -1.171 17.801 19.000 -0.047 0.000 0.815 311 A HN 1.095 nan 8.150 nan 0.000 0.449 312 G N -1.043 107.732 108.800 -0.041 0.000 3.327 312 G HA2 0.436 4.195 3.960 -0.335 0.000 0.240 312 G HA3 0.436 4.195 3.960 -0.335 0.000 0.240 312 G C 0.228 175.130 174.900 0.003 0.000 1.222 312 G CA -0.280 44.813 45.100 -0.011 0.000 0.871 312 G HN 0.366 nan 8.290 nan 0.000 0.525 313 L N -0.160 121.057 121.223 -0.010 0.000 2.332 313 L HA 0.680 4.819 4.340 -0.335 0.000 0.269 313 L C 1.055 177.943 176.870 0.029 0.000 1.016 313 L CA -0.251 54.601 54.840 0.020 0.000 0.809 313 L CB 2.160 44.233 42.059 0.024 0.000 1.280 313 L HN 0.200 nan 8.230 nan 0.000 0.447 314 S N -1.194 114.537 115.700 0.051 0.000 2.338 314 S HA 0.045 4.314 4.470 -0.335 0.000 0.144 314 S C 0.693 175.322 174.600 0.049 0.000 0.669 314 S CA -0.470 57.759 58.200 0.049 0.000 1.465 314 S CB 0.049 63.270 63.200 0.035 0.000 0.950 314 S HN 0.522 nan 8.310 nan 0.000 0.294 315 K N 0.632 121.060 120.400 0.046 0.000 2.502 315 K HA 0.487 4.606 4.320 -0.335 0.000 0.211 315 K C 0.052 176.662 176.600 0.017 0.000 1.259 315 K CA -0.153 56.147 56.287 0.021 0.000 0.983 315 K CB 0.324 32.832 32.500 0.012 0.000 1.054 315 K HN 0.474 nan 8.250 nan 0.000 0.572 316 L N 2.746 124.003 121.223 0.056 0.000 2.513 316 L HA 0.033 4.172 4.340 -0.335 0.000 0.272 316 L C -0.441 176.470 176.870 0.068 0.000 1.187 316 L CA 0.622 55.496 54.840 0.057 0.000 0.895 316 L CB 0.204 42.312 42.059 0.081 0.000 1.147 316 L HN -0.022 nan 8.230 nan 0.000 0.483 317 R N 5.915 126.428 120.500 0.021 0.000 2.310 317 R HA 0.639 4.778 4.340 -0.335 0.000 0.324 317 R C -1.253 175.226 176.300 0.297 0.000 0.955 317 R CA -0.448 55.673 56.100 0.035 0.000 0.830 317 R CB 0.961 30.947 30.300 -0.524 0.000 1.154 317 R HN 0.610 nan 8.270 nan 0.000 0.458 318 L N 4.295 125.806 121.223 0.481 0.000 2.362 318 L HA 0.674 4.813 4.340 -0.335 0.000 0.271 318 L C -0.857 176.313 176.870 0.501 0.000 1.002 318 L CA -1.150 53.910 54.840 0.368 0.000 0.818 318 L CB 1.295 43.397 42.059 0.072 0.000 1.298 318 L HN 0.610 nan 8.230 nan 0.000 0.420 319 Y N -0.414 120.017 120.300 0.217 0.000 2.713 319 Y HA 0.669 5.020 4.550 -0.330 0.000 0.335 319 Y C -1.245 174.680 175.900 0.042 0.000 1.222 319 Y CA -1.200 56.928 58.100 0.047 0.000 1.061 319 Y CB 1.199 39.808 38.460 0.247 0.000 1.314 319 Y HN 0.684 nan 8.280 nan 0.000 0.453 320 H N -0.468 118.547 119.070 -0.091 0.000 3.008 320 H HA 0.693 5.048 4.556 -0.335 0.000 0.354 320 H C -1.961 173.353 175.328 -0.023 0.000 1.252 320 H CA -0.957 55.041 56.048 -0.083 0.000 1.117 320 H CB 2.978 32.698 29.762 -0.070 0.000 1.857 320 H HN 0.905 nan 8.280 nan 0.000 0.547 321 E N 1.865 122.236 120.200 0.286 0.000 2.248 321 E HA 0.545 4.695 4.350 -0.335 0.000 0.267 321 E C -1.509 175.120 176.600 0.047 0.000 0.877 321 E CA -1.127 55.382 56.400 0.182 0.000 0.759 321 E CB 3.037 32.851 29.700 0.190 0.000 1.182 321 E HN 0.326 nan 8.360 nan 0.000 0.418 322 V N 1.955 121.858 119.914 -0.020 0.000 2.588 322 V HA 0.489 4.408 4.120 -0.335 0.000 0.304 322 V C -0.613 175.554 176.094 0.122 0.000 1.042 322 V CA -0.669 61.628 62.300 -0.005 0.000 0.877 322 V CB 1.903 33.678 31.823 -0.080 0.000 0.996 322 V HN 0.811 nan 8.190 nan 0.000 0.425 323 S N 2.450 118.273 115.700 0.206 0.000 2.548 323 S HA 0.850 5.120 4.470 -0.335 0.000 0.286 323 S C -0.500 173.988 174.600 -0.187 0.000 1.098 323 S CA -0.748 57.564 58.200 0.187 0.000 0.930 323 S CB 2.202 65.530 63.200 0.215 0.000 1.070 323 S HN 0.927 nan 8.310 nan 0.000 0.480 324 V N -0.220 119.561 119.914 -0.222 0.000 2.960 324 V HA 0.931 4.851 4.120 -0.335 0.000 0.315 324 V C -1.534 174.203 176.094 -0.594 0.000 1.087 324 V CA -0.963 61.014 62.300 -0.538 0.000 0.982 324 V CB 1.089 32.765 31.823 -0.245 0.000 1.039 324 V HN 0.764 nan 8.190 nan 0.000 0.437 325 F N -0.349 119.699 119.950 0.164 0.000 2.601 325 F HA 0.629 4.951 4.527 -0.342 0.000 0.309 325 F C -0.213 175.660 175.800 0.120 0.000 1.089 325 F CA -0.997 57.091 58.000 0.146 0.000 0.940 325 F CB 0.954 40.039 39.000 0.141 0.000 1.273 325 F HN 0.442 nan 8.300 nan 0.000 0.450 326 D N 0.854 121.418 120.400 0.273 0.000 2.400 326 D HA 0.254 4.694 4.640 -0.335 0.000 0.238 326 D C 1.131 177.546 176.300 0.193 0.000 1.157 326 D CA 0.407 54.524 54.000 0.196 0.000 0.889 326 D CB 1.118 42.007 40.800 0.149 0.000 1.199 326 D HN 0.704 nan 8.370 nan 0.000 0.436 327 A N 2.010 124.929 122.820 0.164 0.000 1.917 327 A HA -0.200 3.919 4.320 -0.335 0.000 0.219 327 A C 2.001 179.638 177.584 0.088 0.000 1.182 327 A CA 2.390 54.513 52.037 0.143 0.000 0.633 327 A CB -0.793 18.294 19.000 0.145 0.000 0.819 327 A HN 0.609 nan 8.150 nan 0.000 0.448 328 A N -0.937 121.929 122.820 0.076 0.000 2.121 328 A HA -0.064 4.055 4.320 -0.335 0.000 0.218 328 A C 1.215 178.807 177.584 0.013 0.000 1.154 328 A CA 1.518 53.580 52.037 0.041 0.000 0.679 328 A CB -0.301 18.726 19.000 0.045 0.000 0.795 328 A HN 0.422 nan 8.150 nan 0.000 0.458 329 D N -0.188 120.231 120.400 0.030 0.000 2.358 329 D HA 0.142 4.581 4.640 -0.335 0.000 0.224 329 D C -0.119 176.094 176.300 -0.144 0.000 1.123 329 D CA 0.370 54.366 54.000 -0.007 0.000 0.833 329 D CB 0.272 41.129 40.800 0.094 0.000 0.946 329 D HN 0.588 nan 8.370 nan 0.000 0.505 330 Q N 0.648 120.337 119.800 -0.185 0.000 2.323 330 Q HA 0.593 4.733 4.340 -0.335 0.000 0.271 330 Q C -0.931 174.781 176.000 -0.479 0.000 1.048 330 Q CA -0.643 54.905 55.803 -0.425 0.000 0.792 330 Q CB 3.269 31.808 28.738 -0.333 0.000 1.280 330 Q HN 0.054 nan 8.270 nan 0.000 0.441 331 L N 1.919 122.743 121.223 -0.666 0.000 2.439 331 L HA 0.569 4.708 4.340 -0.335 0.000 0.270 331 L C -2.008 174.490 176.870 -0.621 0.000 0.972 331 L CA -0.631 53.923 54.840 -0.478 0.000 0.836 331 L CB 1.166 43.076 42.059 -0.248 0.000 1.255 331 L HN 0.600 nan 8.230 nan 0.000 0.404 332 Y N 3.149 123.426 120.300 -0.040 0.000 2.376 332 Y HA 0.533 4.885 4.550 -0.330 0.000 0.326 332 Y C -0.368 175.433 175.900 -0.165 0.000 0.970 332 Y CA -0.685 57.353 58.100 -0.102 0.000 1.248 332 Y CB 1.429 39.913 38.460 0.039 0.000 1.117 332 Y HN 0.514 nan 8.280 nan 0.000 0.476 333 E N 3.024 123.080 120.200 -0.240 0.000 2.222 333 E HA 0.498 4.647 4.350 -0.335 0.000 0.267 333 E C -1.623 174.844 176.600 -0.221 0.000 0.884 333 E CA -1.047 55.330 56.400 -0.038 0.000 0.764 333 E CB 2.162 32.017 29.700 0.257 0.000 1.169 333 E HN 0.504 nan 8.360 nan 0.000 0.413 334 Y N 1.420 121.915 120.300 0.325 0.000 2.442 334 Y HA 0.496 4.838 4.550 -0.346 0.000 0.344 334 Y C -0.239 175.759 175.900 0.163 0.000 0.976 334 Y CA -0.857 57.410 58.100 0.279 0.000 1.040 334 Y CB 1.496 40.029 38.460 0.121 0.000 1.228 334 Y HN 0.328 nan 8.280 nan 0.000 0.451 335 I N 3.139 123.880 120.570 0.284 0.000 2.447 335 I HA 0.303 4.272 4.170 -0.335 0.000 0.287 335 I C -0.553 175.650 176.117 0.143 0.000 1.023 335 I CA -0.960 60.409 61.300 0.115 0.000 1.083 335 I CB 1.440 39.414 38.000 -0.042 0.000 1.245 335 I HN 0.666 nan 8.210 nan 0.000 0.434 336 N N 2.900 121.646 118.700 0.077 0.000 2.727 336 N HA -0.166 4.373 4.740 -0.335 0.000 0.249 336 N C -0.796 174.733 175.510 0.032 0.000 1.048 336 N CA 0.561 53.639 53.050 0.045 0.000 0.714 336 N CB -1.068 37.443 38.487 0.040 0.000 0.959 336 N HN 0.518 nan 8.380 nan 0.000 0.544 337 C N 0.325 119.638 119.300 0.021 0.000 2.365 337 C HA 0.400 4.659 4.460 -0.335 0.000 0.349 337 C C 1.095 175.951 174.990 -0.223 0.000 1.191 337 C CA -0.975 57.986 59.018 -0.095 0.000 2.114 337 C CB 0.434 28.145 27.740 -0.048 0.000 2.367 337 C HN 0.593 nan 8.230 nan 0.000 0.530 338 H N 0.638 119.494 119.070 -0.358 0.000 2.871 338 H HA 0.175 4.523 4.556 -0.348 0.000 0.355 338 H C -2.320 172.835 175.328 -0.289 0.000 1.092 338 H CA -1.264 54.563 56.048 -0.370 0.000 1.420 338 H CB -0.302 29.088 29.762 -0.619 0.000 1.400 338 H HN 0.329 nan 8.280 nan 0.000 0.604 339 P HA -0.031 nan 4.420 nan 0.000 0.229 339 P C 1.119 178.301 177.300 -0.197 0.000 1.150 339 P CA 1.757 64.757 63.100 -0.168 0.000 0.765 339 P CB 0.120 31.768 31.700 -0.087 0.000 0.783 340 G N -1.705 107.039 108.800 -0.093 0.000 3.189 340 G HA2 -0.001 3.758 3.960 -0.335 0.000 0.225 340 G HA3 -0.001 3.758 3.960 -0.335 0.000 0.225 340 G C 0.216 174.930 174.900 -0.309 0.000 1.159 340 G CA 0.057 45.093 45.100 -0.108 0.000 0.763 340 G HN 0.146 nan 8.290 nan 0.000 0.549 341 T N 1.642 115.791 114.554 -0.674 0.000 2.799 341 T HA 0.450 4.599 4.350 -0.335 0.000 0.296 341 T C 1.445 175.745 174.700 -0.667 0.000 0.947 341 T CA 0.597 62.255 62.100 -0.737 0.000 1.141 341 T CB 0.943 69.297 68.868 -0.856 0.000 0.891 341 T HN 0.691 nan 8.240 nan 0.000 0.533 342 G N 3.760 112.267 108.800 -0.488 0.000 2.672 342 G HA2 -0.343 3.416 3.960 -0.335 0.000 0.324 342 G HA3 -0.343 3.416 3.960 -0.335 0.000 0.324 342 G C 0.874 175.486 174.900 -0.481 0.000 1.286 342 G CA 0.633 45.463 45.100 -0.449 0.000 1.004 342 G HN 0.603 nan 8.290 nan 0.000 0.548 343 M N 1.232 120.527 119.600 -0.508 0.000 2.618 343 M HA 0.369 4.648 4.480 -0.335 0.000 0.240 343 M C 2.351 178.366 176.300 -0.475 0.000 1.123 343 M CA 0.509 55.497 55.300 -0.521 0.000 1.060 343 M CB -0.399 31.807 32.600 -0.656 0.000 1.535 343 M HN 0.412 nan 8.290 nan 0.000 0.507 344 L N -1.143 119.696 121.223 -0.640 0.000 2.141 344 L HA -0.183 3.956 4.340 -0.335 0.000 0.209 344 L C 2.574 179.235 176.870 -0.348 0.000 1.094 344 L CA 1.059 55.584 54.840 -0.525 0.000 0.763 344 L CB -0.553 41.109 42.059 -0.661 0.000 0.908 344 L HN 0.322 nan 8.230 nan 0.000 0.437 345 R N 0.176 120.479 120.500 -0.328 0.000 2.075 345 R HA -0.151 3.989 4.340 -0.335 0.000 0.232 345 R C 1.135 177.325 176.300 -0.183 0.000 1.126 345 R CA 1.785 57.750 56.100 -0.224 0.000 0.963 345 R CB 0.102 30.286 30.300 -0.194 0.000 0.858 345 R HN 0.294 nan 8.270 nan 0.000 0.435 346 D N -0.303 119.971 120.400 -0.210 0.000 2.407 346 D HA 0.164 4.604 4.640 -0.335 0.000 0.208 346 D C -0.209 175.957 176.300 -0.223 0.000 1.083 346 D CA 0.208 54.107 54.000 -0.168 0.000 0.844 346 D CB 0.634 41.391 40.800 -0.072 0.000 0.967 346 D HN 0.255 nan 8.370 nan 0.000 0.506 347 A N 1.118 123.776 122.820 -0.270 0.000 2.531 347 A HA 0.288 4.407 4.320 -0.335 0.000 0.236 347 A C 0.612 178.092 177.584 -0.175 0.000 1.062 347 A CA -0.299 51.594 52.037 -0.239 0.000 0.760 347 A CB 0.255 19.129 19.000 -0.211 0.000 0.995 347 A HN 0.091 nan 8.150 nan 0.000 0.501 348 V N 2.292 122.098 119.914 -0.180 0.000 2.432 348 V HA 0.546 4.465 4.120 -0.335 0.000 0.271 348 V C 0.596 176.583 176.094 -0.180 0.000 1.046 348 V CA -0.072 62.119 62.300 -0.182 0.000 0.945 348 V CB -0.209 31.469 31.823 -0.242 0.000 0.992 348 V HN 1.125 nan 8.190 nan 0.000 0.471 349 T N 2.114 116.608 114.554 -0.100 0.000 2.748 349 T HA 0.210 4.360 4.350 -0.335 0.000 0.304 349 T C 1.032 175.731 174.700 -0.002 0.000 1.041 349 T CA 0.151 62.221 62.100 -0.050 0.000 1.033 349 T CB 0.614 69.467 68.868 -0.025 0.000 0.995 349 T HN 0.675 nan 8.240 nan 0.000 0.536 350 I N 0.976 121.571 120.570 0.041 0.000 2.761 350 I HA -0.046 3.923 4.170 -0.335 0.000 0.266 350 I C 2.093 178.321 176.117 0.185 0.000 1.239 350 I CA 1.497 62.868 61.300 0.119 0.000 1.451 350 I CB -0.766 37.278 38.000 0.073 0.000 1.096 350 I HN 0.872 nan 8.210 nan 0.000 0.465 351 A N -1.330 121.577 122.820 0.144 0.000 2.419 351 A HA 0.257 4.376 4.320 -0.335 0.000 0.233 351 A C 1.228 178.918 177.584 0.177 0.000 1.217 351 A CA -0.265 51.845 52.037 0.123 0.000 0.944 351 A CB -0.116 18.917 19.000 0.055 0.000 1.025 351 A HN 0.390 nan 8.150 nan 0.000 0.524 352 E N 1.134 121.474 120.200 0.233 0.000 2.325 352 E HA 0.311 4.461 4.350 -0.335 0.000 0.295 352 E C -0.593 176.161 176.600 0.257 0.000 1.461 352 E CA -0.094 56.400 56.400 0.156 0.000 1.698 352 E CB -0.369 29.352 29.700 0.035 0.000 1.496 352 E HN 0.920 nan 8.360 nan 0.000 0.474 353 H N 0.000 119.068 119.070 -0.004 0.000 2.539 353 H HA 0.000 4.357 4.556 -0.332 0.000 0.296 353 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 353 H CB 0.000 29.763 29.762 0.001 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496