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 3btu_1_F DATA FIRST_RESID 16 DATA SEQUENCE APIRVGFVGL NAAKGWAIKT HYPAILQLSS QFQITALYSP KIETSIATIQ DATA SEQUENCE RLKLSNATAF PTLESFASSS TIDMIVIAIQ VASHYEVVMP LLEFSKNNPN DATA SEQUENCE LKYLFVEWAL ACSLDQAESI YKAAAERGVQ TIISLQGRKS PYILRAKELI DATA SEQUENCE SQGYIGDINS IEIAGNGGWY GYERPVKSPK YIYEIGNGVD LVTTTFGHTI DATA SEQUENCE DILQYMTSSY FSRINAMVFN NIPEQELIDE RGNRLGQRVP KTVPDHLLFQ DATA SEQUENCE GTLLNGNVPV SCSFKGGKPT KKFTKNLVID IHGTKGDLKL EGDAGFAEIS DATA SEQUENCE NLVLYYSGTR XXXXXXXXXX XXXXXXXXXX XXEIMKVYHL RNYNAIVGNI DATA SEQUENCE HRLYQSISDF HFNTXXXXXX XXQFVMQGFD FEGFPTLMDA LILHRLIESV DATA SEQUENCE YKSNMMGSTL NVSNISH 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.694 177.584 0.184 0.000 1.274 16 A CA 0.000 52.098 52.037 0.102 0.000 0.836 16 A CB 0.000 19.098 19.000 0.163 0.000 0.831 17 P HA 0.332 nan 4.420 nan 0.000 0.272 17 P C -0.161 177.192 177.300 0.089 0.000 1.239 17 P CA 0.129 63.252 63.100 0.038 0.000 0.807 17 P CB 0.433 32.131 31.700 -0.003 0.000 0.951 18 I N 0.024 120.603 120.570 0.016 0.000 2.562 18 I HA 0.370 4.537 4.170 -0.004 0.000 0.301 18 I C 0.590 176.791 176.117 0.140 0.000 1.003 18 I CA -1.015 60.304 61.300 0.033 0.000 1.127 18 I CB 1.650 39.593 38.000 -0.095 0.000 1.304 18 I HN 0.103 nan 8.210 nan 0.000 0.446 19 R N 4.082 124.662 120.500 0.133 0.000 2.202 19 R HA 0.454 4.791 4.340 -0.004 0.000 0.334 19 R C -1.074 175.334 176.300 0.181 0.000 1.036 19 R CA -0.602 55.587 56.100 0.148 0.000 0.878 19 R CB 1.302 31.665 30.300 0.105 0.000 1.067 19 R HN 0.325 nan 8.270 nan 0.000 0.457 20 V N 2.947 122.999 119.914 0.229 0.000 2.318 20 V HA 0.232 4.349 4.120 -0.004 0.000 0.271 20 V C 0.771 177.029 176.094 0.273 0.000 1.030 20 V CA -0.561 61.904 62.300 0.276 0.000 0.844 20 V CB 1.389 33.435 31.823 0.371 0.000 1.015 20 V HN 0.944 nan 8.190 nan 0.000 0.460 21 G N 4.620 113.538 108.800 0.197 0.000 2.639 21 G HA2 0.358 4.316 3.960 -0.004 0.000 0.312 21 G HA3 0.358 4.316 3.960 -0.004 0.000 0.312 21 G C -0.562 174.612 174.900 0.456 0.000 0.911 21 G CA -0.159 45.082 45.100 0.235 0.000 1.410 21 G HN 0.473 nan 8.290 nan 0.000 0.469 22 F N 2.296 122.434 119.950 0.314 0.000 2.382 22 F HA 0.527 5.051 4.527 -0.005 0.000 0.331 22 F C 0.209 176.076 175.800 0.112 0.000 1.121 22 F CA -0.014 58.116 58.000 0.217 0.000 1.183 22 F CB 1.800 40.894 39.000 0.155 0.000 1.207 22 F HN 0.162 nan 8.300 nan 0.000 0.555 23 V N 3.120 123.068 119.914 0.056 0.000 2.498 23 V HA 0.517 4.635 4.120 -0.004 0.000 0.283 23 V C -0.083 176.038 176.094 0.045 0.000 1.015 23 V CA -0.057 62.232 62.300 -0.019 0.000 0.867 23 V CB 1.113 32.859 31.823 -0.129 0.000 1.025 23 V HN 1.003 nan 8.190 nan 0.000 0.441 24 G N 4.329 113.206 108.800 0.129 0.000 2.186 24 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.130 24 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.130 24 G C -0.809 174.202 174.900 0.185 0.000 1.031 24 G CA -0.192 44.970 45.100 0.103 0.000 0.697 24 G HN 0.743 nan 8.290 nan 0.000 0.494 25 L N 1.563 122.880 121.223 0.157 0.000 2.262 25 L HA 0.700 5.038 4.340 -0.004 0.000 0.288 25 L C -0.223 176.587 176.870 -0.100 0.000 1.035 25 L CA -1.373 53.436 54.840 -0.051 0.000 0.820 25 L CB 1.102 42.959 42.059 -0.337 0.000 1.204 25 L HN 0.237 nan 8.230 nan 0.000 0.424 26 N N 3.831 122.470 118.700 -0.101 0.000 2.399 26 N HA 0.406 5.144 4.740 -0.004 0.000 0.295 26 N C -0.233 175.183 175.510 -0.155 0.000 1.048 26 N CA -0.100 52.886 53.050 -0.105 0.000 0.886 26 N CB 2.168 40.618 38.487 -0.061 0.000 1.185 26 N HN 0.678 nan 8.380 nan 0.000 0.487 27 A N 2.378 125.103 122.820 -0.159 0.000 2.648 27 A HA 0.538 4.855 4.320 -0.004 0.000 0.269 27 A C 0.844 178.348 177.584 -0.133 0.000 1.392 27 A CA 0.569 52.493 52.037 -0.188 0.000 1.019 27 A CB -0.691 18.201 19.000 -0.179 0.000 1.009 27 A HN 0.827 nan 8.150 nan 0.000 0.565 28 A N -1.454 121.301 122.820 -0.108 0.000 1.475 28 A HA 0.295 4.612 4.320 -0.004 0.000 0.201 28 A C 0.842 178.390 177.584 -0.060 0.000 1.981 28 A CA 0.099 52.090 52.037 -0.078 0.000 1.612 28 A CB 0.315 19.278 19.000 -0.062 0.000 1.532 28 A HN 0.192 nan 8.150 nan 0.000 0.294 29 K N -0.950 119.421 120.400 -0.048 0.000 2.209 29 K HA 0.621 4.939 4.320 -0.004 0.000 0.252 29 K C 1.132 177.734 176.600 0.002 0.000 1.062 29 K CA 0.255 56.530 56.287 -0.021 0.000 1.003 29 K CB 0.301 32.795 32.500 -0.010 0.000 1.495 29 K HN 1.186 nan 8.250 nan 0.000 0.641 30 G N 1.064 109.892 108.800 0.046 0.000 2.561 30 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.289 30 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.289 30 G C 0.403 175.429 174.900 0.210 0.000 1.169 30 G CA 0.618 45.786 45.100 0.113 0.000 0.980 30 G HN 0.620 nan 8.290 nan 0.000 0.550 31 W N -0.183 121.102 121.300 -0.026 0.000 3.184 31 W HA 0.417 5.074 4.660 -0.005 0.000 0.182 31 W C 2.321 178.824 176.519 -0.026 0.000 0.992 31 W CA 1.308 58.644 57.345 -0.016 0.000 1.342 31 W CB -0.576 28.883 29.460 -0.002 0.000 0.673 31 W HN 1.042 nan 8.180 nan 0.000 0.830 32 A N 1.588 124.467 122.820 0.099 0.000 1.917 32 A HA -0.235 4.083 4.320 -0.004 0.000 0.219 32 A C 1.723 179.273 177.584 -0.056 0.000 1.182 32 A CA 2.181 54.201 52.037 -0.027 0.000 0.633 32 A CB -0.951 18.060 19.000 0.019 0.000 0.819 32 A HN 0.202 nan 8.150 nan 0.000 0.448 33 I N 0.410 120.919 120.570 -0.101 0.000 2.286 33 I HA -0.198 3.970 4.170 -0.004 0.000 0.248 33 I C 1.977 178.037 176.117 -0.095 0.000 1.115 33 I CA 1.934 63.158 61.300 -0.126 0.000 1.392 33 I CB -0.169 37.729 38.000 -0.170 0.000 1.065 33 I HN 0.486 nan 8.210 nan 0.000 0.418 34 K N -1.151 119.132 120.400 -0.196 0.000 2.437 34 K HA 0.184 4.502 4.320 -0.004 0.000 0.198 34 K C 0.847 177.269 176.600 -0.296 0.000 1.024 34 K CA 0.921 57.055 56.287 -0.255 0.000 1.148 34 K CB -0.150 32.137 32.500 -0.354 0.000 0.860 34 K HN 0.464 nan 8.250 nan 0.000 0.515 35 T N -3.828 110.620 114.554 -0.177 0.000 3.601 35 T HA 0.029 4.377 4.350 -0.004 0.000 0.242 35 T C 1.619 176.415 174.700 0.160 0.000 0.958 35 T CA -0.366 61.709 62.100 -0.042 0.000 1.120 35 T CB -0.523 68.311 68.868 -0.057 0.000 1.154 35 T HN 0.152 nan 8.240 nan 0.000 0.375 36 H N -0.326 118.791 119.070 0.078 0.000 2.319 36 H HA -0.033 4.520 4.556 -0.004 0.000 0.299 36 H C 2.175 177.478 175.328 -0.042 0.000 1.092 36 H CA 1.979 58.105 56.048 0.131 0.000 1.302 36 H CB -0.131 29.809 29.762 0.298 0.000 1.373 36 H HN 0.323 nan 8.280 nan 0.000 0.497 37 Y N 1.731 122.016 120.300 -0.024 0.000 2.114 37 Y HA -0.093 4.454 4.550 -0.004 0.000 0.284 37 Y C -0.844 174.991 175.900 -0.109 0.000 1.143 37 Y CA 0.890 58.914 58.100 -0.126 0.000 1.135 37 Y CB -0.939 37.432 38.460 -0.148 0.000 0.980 37 Y HN 0.105 nan 8.280 nan 0.000 0.499 38 P HA -0.014 nan 4.420 nan 0.000 0.250 38 P C 0.042 177.278 177.300 -0.107 0.000 1.239 38 P CA 1.469 64.509 63.100 -0.101 0.000 0.756 38 P CB -0.147 31.533 31.700 -0.033 0.000 1.013 39 A N -1.293 121.435 122.820 -0.153 0.000 2.026 39 A HA 0.165 4.482 4.320 -0.004 0.000 0.198 39 A C 1.756 179.184 177.584 -0.260 0.000 1.390 39 A CA 0.122 52.090 52.037 -0.116 0.000 0.915 39 A CB -0.619 18.290 19.000 -0.153 0.000 0.974 39 A HN 0.044 nan 8.150 nan 0.000 0.477 40 I N 0.127 120.452 120.570 -0.408 0.000 2.830 40 I HA -0.146 4.021 4.170 -0.004 0.000 0.263 40 I C 1.950 177.941 176.117 -0.209 0.000 1.230 40 I CA 0.472 61.579 61.300 -0.321 0.000 1.480 40 I CB -0.108 37.712 38.000 -0.300 0.000 1.095 40 I HN 0.222 nan 8.210 nan 0.000 0.455 41 L N 0.286 121.340 121.223 -0.281 0.000 1.993 41 L HA -0.163 4.175 4.340 -0.004 0.000 0.206 41 L C 2.373 179.186 176.870 -0.094 0.000 1.074 41 L CA 1.796 56.501 54.840 -0.224 0.000 0.746 41 L CB -0.915 40.971 42.059 -0.288 0.000 0.896 41 L HN 0.199 nan 8.230 nan 0.000 0.435 42 Q N -0.417 119.352 119.800 -0.051 0.000 2.561 42 Q HA -0.061 4.276 4.340 -0.004 0.000 0.217 42 Q C 0.085 176.133 176.000 0.080 0.000 0.980 42 Q CA 0.640 56.459 55.803 0.027 0.000 0.927 42 Q CB -0.097 28.678 28.738 0.062 0.000 0.980 42 Q HN 0.436 nan 8.270 nan 0.000 0.525 43 L N -0.311 120.944 121.223 0.054 0.000 3.025 43 L HA 0.175 4.513 4.340 -0.004 0.000 0.307 43 L C 0.931 177.848 176.870 0.078 0.000 1.303 43 L CA -0.211 54.681 54.840 0.087 0.000 0.817 43 L CB 0.705 42.856 42.059 0.154 0.000 1.227 43 L HN 0.025 nan 8.230 nan 0.000 0.571 44 S N -1.840 113.872 115.700 0.021 0.000 2.481 44 S HA -0.115 4.352 4.470 -0.004 0.000 0.231 44 S C 1.789 176.387 174.600 -0.004 0.000 0.996 44 S CA 0.756 58.963 58.200 0.011 0.000 0.942 44 S CB -0.133 63.056 63.200 -0.017 0.000 0.768 44 S HN 0.542 nan 8.310 nan 0.000 0.520 45 S N 0.164 115.845 115.700 -0.032 0.000 2.650 45 S HA 0.220 4.688 4.470 -0.004 0.000 0.219 45 S C 1.161 175.666 174.600 -0.158 0.000 0.960 45 S CA -0.058 58.093 58.200 -0.082 0.000 0.925 45 S CB -0.152 62.994 63.200 -0.090 0.000 0.775 45 S HN 0.641 nan 8.310 nan 0.000 0.525 46 Q N -1.082 118.636 119.800 -0.137 0.000 2.286 46 Q HA 0.431 4.768 4.340 -0.004 0.000 0.243 46 Q C -0.885 174.862 176.000 -0.422 0.000 0.752 46 Q CA 0.121 55.742 55.803 -0.303 0.000 0.950 46 Q CB 0.853 29.405 28.738 -0.311 0.000 1.253 46 Q HN 0.549 nan 8.270 nan 0.000 0.492 47 F N 0.563 120.540 119.950 0.045 0.000 2.551 47 F HA 0.623 5.148 4.527 -0.004 0.000 0.316 47 F C -0.500 175.319 175.800 0.032 0.000 1.089 47 F CA -0.909 57.123 58.000 0.055 0.000 0.915 47 F CB 2.183 41.210 39.000 0.045 0.000 1.186 47 F HN -0.254 nan 8.300 nan 0.000 0.456 48 Q N 2.688 122.631 119.800 0.240 0.000 2.263 48 Q HA 0.500 4.837 4.340 -0.004 0.000 0.262 48 Q C -1.250 174.857 176.000 0.177 0.000 0.984 48 Q CA -0.290 55.608 55.803 0.157 0.000 0.813 48 Q CB 1.718 30.519 28.738 0.105 0.000 1.299 48 Q HN 0.596 nan 8.270 nan 0.000 0.428 49 I N 3.257 123.926 120.570 0.165 0.000 2.556 49 I HA 0.103 4.270 4.170 -0.004 0.000 0.284 49 I C 0.529 176.757 176.117 0.185 0.000 1.114 49 I CA 0.339 61.756 61.300 0.196 0.000 1.418 49 I CB 1.041 39.148 38.000 0.177 0.000 1.394 49 I HN 0.753 nan 8.210 nan 0.000 0.552 50 T N 4.207 118.886 114.554 0.209 0.000 3.114 50 T HA 0.271 4.618 4.350 -0.004 0.000 0.240 50 T C 0.542 175.411 174.700 0.281 0.000 0.983 50 T CA 0.186 62.409 62.100 0.206 0.000 1.151 50 T CB 0.426 69.394 68.868 0.168 0.000 0.974 50 T HN 0.692 nan 8.240 nan 0.000 0.442 51 A N 0.763 123.758 122.820 0.292 0.000 2.313 51 A HA 0.848 5.165 4.320 -0.004 0.000 0.323 51 A C -1.698 176.139 177.584 0.421 0.000 1.133 51 A CA -0.512 51.758 52.037 0.389 0.000 0.847 51 A CB 1.210 20.195 19.000 -0.024 0.000 1.308 51 A HN 0.287 nan 8.150 nan 0.000 0.475 52 L N 0.627 122.129 121.223 0.464 0.000 2.752 52 L HA 0.432 4.769 4.340 -0.004 0.000 0.257 52 L C -1.823 175.183 176.870 0.227 0.000 0.968 52 L CA -0.149 54.868 54.840 0.294 0.000 0.953 52 L CB 1.174 43.364 42.059 0.218 0.000 1.286 52 L HN 0.741 nan 8.230 nan 0.000 0.443 53 Y N 3.387 123.560 120.300 -0.212 0.000 2.487 53 Y HA 0.888 5.435 4.550 -0.004 0.000 0.337 53 Y C -0.339 175.439 175.900 -0.203 0.000 1.076 53 Y CA -0.271 57.658 58.100 -0.285 0.000 1.115 53 Y CB 2.049 40.052 38.460 -0.763 0.000 1.235 53 Y HN 0.657 nan 8.280 nan 0.000 0.468 54 S N 4.113 119.302 115.700 -0.852 0.000 2.636 54 S HA 0.300 4.767 4.470 -0.004 0.000 0.268 54 S C -2.304 171.856 174.600 -0.732 0.000 1.159 54 S CA -0.896 56.905 58.200 -0.665 0.000 0.815 54 S CB 1.554 64.582 63.200 -0.288 0.000 1.130 54 S HN 0.508 nan 8.310 nan 0.000 0.471 55 P HA -0.062 nan 4.420 nan 0.000 0.211 55 P C -0.451 176.735 177.300 -0.191 0.000 1.181 55 P CA 1.389 64.327 63.100 -0.271 0.000 0.929 55 P CB 0.100 31.701 31.700 -0.164 0.000 0.789 56 K N -0.600 119.717 120.400 -0.140 0.000 2.211 56 K HA 0.253 4.571 4.320 -0.004 0.000 0.275 56 K C 0.995 177.551 176.600 -0.072 0.000 1.024 56 K CA -0.329 55.909 56.287 -0.082 0.000 0.887 56 K CB 0.849 33.314 32.500 -0.059 0.000 1.084 56 K HN -0.032 nan 8.250 nan 0.000 0.463 57 I N 3.106 123.655 120.570 -0.034 0.000 2.700 57 I HA -0.282 3.885 4.170 -0.004 0.000 0.261 57 I C 1.091 177.199 176.117 -0.014 0.000 1.219 57 I CA 1.446 62.742 61.300 -0.007 0.000 1.463 57 I CB 0.159 38.171 38.000 0.021 0.000 1.092 57 I HN 0.717 nan 8.210 nan 0.000 0.452 58 E N 0.091 120.276 120.200 -0.024 0.000 2.028 58 E HA -0.238 4.110 4.350 -0.004 0.000 0.191 58 E C 2.019 178.601 176.600 -0.030 0.000 0.988 58 E CA 1.985 58.371 56.400 -0.024 0.000 0.799 58 E CB -0.638 29.047 29.700 -0.025 0.000 0.755 58 E HN 0.544 nan 8.360 nan 0.000 0.447 59 T N -0.484 114.044 114.554 -0.042 0.000 2.849 59 T HA -0.163 4.184 4.350 -0.004 0.000 0.270 59 T C 2.105 176.778 174.700 -0.046 0.000 1.066 59 T CA 1.409 63.478 62.100 -0.050 0.000 1.130 59 T CB -0.350 68.479 68.868 -0.065 0.000 0.864 59 T HN -0.032 nan 8.240 nan 0.000 0.481 60 S N 1.950 117.629 115.700 -0.035 0.000 2.363 60 S HA -0.001 4.466 4.470 -0.004 0.000 0.218 60 S C 1.959 176.558 174.600 -0.003 0.000 1.035 60 S CA 1.683 59.878 58.200 -0.009 0.000 1.043 60 S CB -0.538 62.678 63.200 0.026 0.000 0.986 60 S HN 0.598 nan 8.310 nan 0.000 0.423 61 I N 1.796 122.365 120.570 -0.001 0.000 2.493 61 I HA -0.139 4.029 4.170 -0.004 0.000 0.254 61 I C 2.480 178.587 176.117 -0.018 0.000 1.160 61 I CA 0.829 62.127 61.300 -0.003 0.000 1.445 61 I CB -0.476 37.522 38.000 -0.004 0.000 1.086 61 I HN 0.240 nan 8.210 nan 0.000 0.433 62 A N 0.519 123.322 122.820 -0.027 0.000 2.019 62 A HA -0.145 4.172 4.320 -0.004 0.000 0.219 62 A C 2.347 179.899 177.584 -0.052 0.000 1.164 62 A CA 2.180 54.195 52.037 -0.037 0.000 0.644 62 A CB -0.742 18.234 19.000 -0.039 0.000 0.805 62 A HN 0.400 nan 8.150 nan 0.000 0.449 63 T N -0.538 113.981 114.554 -0.059 0.000 3.031 63 T HA 0.166 4.514 4.350 -0.004 0.000 0.254 63 T C 1.711 176.360 174.700 -0.084 0.000 1.060 63 T CA 0.643 62.688 62.100 -0.092 0.000 1.135 63 T CB -0.191 68.614 68.868 -0.106 0.000 0.896 63 T HN 0.388 nan 8.240 nan 0.000 0.472 64 I N 1.146 121.692 120.570 -0.040 0.000 2.286 64 I HA -0.197 3.970 4.170 -0.004 0.000 0.248 64 I C 2.648 178.757 176.117 -0.014 0.000 1.115 64 I CA 1.343 62.636 61.300 -0.012 0.000 1.392 64 I CB -0.227 37.784 38.000 0.018 0.000 1.065 64 I HN 0.306 nan 8.210 nan 0.000 0.418 65 Q N 0.656 120.443 119.800 -0.022 0.000 1.911 65 Q HA -0.210 4.127 4.340 -0.004 0.000 0.202 65 Q C 2.112 178.096 176.000 -0.027 0.000 0.976 65 Q CA 1.231 57.023 55.803 -0.018 0.000 0.845 65 Q CB -0.054 28.673 28.738 -0.018 0.000 0.903 65 Q HN 0.130 nan 8.270 nan 0.000 0.437 66 R N 0.583 121.058 120.500 -0.042 0.000 2.344 66 R HA -0.228 4.110 4.340 -0.004 0.000 0.216 66 R C 0.217 176.489 176.300 -0.047 0.000 1.089 66 R CA 2.201 58.271 56.100 -0.051 0.000 0.804 66 R CB -1.646 28.608 30.300 -0.077 0.000 0.929 66 R HN 0.328 nan 8.270 nan 0.000 0.393 67 L N 1.786 122.959 121.223 -0.084 0.000 2.485 67 L HA 0.212 4.550 4.340 -0.004 0.000 0.279 67 L C -0.142 176.738 176.870 0.018 0.000 1.124 67 L CA -0.130 54.683 54.840 -0.045 0.000 0.888 67 L CB 0.241 42.169 42.059 -0.218 0.000 1.217 67 L HN 0.134 nan 8.230 nan 0.000 0.464 68 K N 6.044 126.470 120.400 0.044 0.000 2.315 68 K HA 0.197 4.514 4.320 -0.004 0.000 0.281 68 K C -0.591 176.049 176.600 0.066 0.000 1.086 68 K CA 0.352 56.664 56.287 0.042 0.000 1.042 68 K CB 0.134 32.653 32.500 0.033 0.000 0.949 68 K HN 0.621 nan 8.250 nan 0.000 0.450 69 L N 3.065 124.324 121.223 0.060 0.000 2.387 69 L HA 0.110 4.447 4.340 -0.004 0.000 0.259 69 L C 1.133 178.040 176.870 0.061 0.000 1.050 69 L CA -0.433 54.452 54.840 0.076 0.000 0.922 69 L CB 1.188 43.301 42.059 0.090 0.000 1.280 69 L HN 0.560 nan 8.230 nan 0.000 0.449 70 S N 1.045 116.776 115.700 0.052 0.000 2.389 70 S HA -0.199 4.268 4.470 -0.004 0.000 0.231 70 S C 1.297 175.929 174.600 0.054 0.000 1.052 70 S CA 1.820 60.046 58.200 0.045 0.000 1.053 70 S CB -0.200 63.022 63.200 0.038 0.000 0.886 70 S HN 0.703 nan 8.310 nan 0.000 0.456 71 N N 1.476 120.217 118.700 0.069 0.000 2.268 71 N HA 0.326 5.063 4.740 -0.004 0.000 0.204 71 N C -0.138 175.438 175.510 0.110 0.000 1.124 71 N CA 0.231 53.332 53.050 0.083 0.000 0.838 71 N CB 0.026 38.565 38.487 0.086 0.000 0.994 71 N HN 0.386 nan 8.380 nan 0.000 0.489 72 A N 0.736 123.619 122.820 0.105 0.000 2.347 72 A HA 0.457 4.774 4.320 -0.004 0.000 0.287 72 A C 0.037 177.699 177.584 0.130 0.000 1.199 72 A CA -0.027 52.088 52.037 0.130 0.000 0.851 72 A CB 0.108 19.170 19.000 0.103 0.000 1.118 72 A HN 0.047 nan 8.150 nan 0.000 0.525 73 T N 2.702 117.375 114.554 0.199 0.000 2.809 73 T HA 0.551 4.898 4.350 -0.004 0.000 0.296 73 T C 0.280 175.126 174.700 0.244 0.000 1.015 73 T CA 0.057 62.251 62.100 0.157 0.000 0.954 73 T CB 1.257 70.204 68.868 0.132 0.000 0.950 73 T HN 0.982 nan 8.240 nan 0.000 0.450 74 A N 3.504 126.396 122.820 0.120 0.000 2.440 74 A HA 0.652 4.970 4.320 -0.004 0.000 0.251 74 A C -0.574 177.078 177.584 0.114 0.000 1.089 74 A CA -0.123 52.019 52.037 0.175 0.000 0.779 74 A CB -0.175 18.874 19.000 0.082 0.000 1.022 74 A HN 0.697 nan 8.150 nan 0.000 0.492 75 F N 2.707 122.758 119.950 0.167 0.000 2.480 75 F HA 0.487 5.011 4.527 -0.004 0.000 0.329 75 F C -1.586 174.351 175.800 0.228 0.000 1.091 75 F CA -1.645 56.470 58.000 0.192 0.000 0.972 75 F CB 2.019 41.180 39.000 0.268 0.000 1.150 75 F HN 0.408 nan 8.300 nan 0.000 0.467 76 P HA 0.044 nan 4.420 nan 0.000 0.209 76 P C 0.278 177.743 177.300 0.275 0.000 1.196 76 P CA 0.882 64.103 63.100 0.201 0.000 0.906 76 P CB -0.162 31.585 31.700 0.078 0.000 0.754 77 T N -2.267 112.347 114.554 0.100 0.000 2.824 77 T HA 0.232 4.580 4.350 -0.004 0.000 0.277 77 T C 0.945 175.362 174.700 -0.471 0.000 0.975 77 T CA -0.585 61.496 62.100 -0.032 0.000 0.966 77 T CB 0.159 68.976 68.868 -0.086 0.000 1.054 77 T HN -0.118 nan 8.240 nan 0.000 0.533 78 L N -0.177 120.734 121.223 -0.520 0.000 2.341 78 L HA 0.277 4.615 4.340 -0.004 0.000 0.214 78 L C 2.440 179.002 176.870 -0.513 0.000 1.115 78 L CA 1.449 55.879 54.840 -0.684 0.000 0.820 78 L CB -1.045 40.891 42.059 -0.205 0.000 0.944 78 L HN 0.938 nan 8.230 nan 0.000 0.452 79 E N -0.682 119.125 120.200 -0.656 0.000 2.006 79 E HA -0.219 4.128 4.350 -0.004 0.000 0.192 79 E C 2.287 178.617 176.600 -0.450 0.000 0.993 79 E CA 1.617 57.431 56.400 -0.977 0.000 0.808 79 E CB -0.126 29.103 29.700 -0.784 0.000 0.764 79 E HN 0.635 nan 8.360 nan 0.000 0.449 80 S N 0.162 115.737 115.700 -0.209 0.000 2.365 80 S HA -0.250 4.218 4.470 -0.004 0.000 0.225 80 S C 1.951 176.583 174.600 0.053 0.000 1.039 80 S CA 1.284 59.485 58.200 0.001 0.000 1.033 80 S CB -0.828 62.453 63.200 0.135 0.000 0.887 80 S HN 0.428 nan 8.310 nan 0.000 0.447 81 F N 3.361 123.214 119.950 -0.161 0.000 1.997 81 F HA 0.019 4.543 4.527 -0.004 0.000 0.296 81 F C 2.637 178.224 175.800 -0.355 0.000 1.160 81 F CA 1.632 59.360 58.000 -0.454 0.000 1.176 81 F CB -1.226 37.459 39.000 -0.526 0.000 0.964 81 F HN 0.284 nan 8.300 nan 0.000 0.484 82 A N -1.266 121.356 122.820 -0.330 0.000 2.139 82 A HA -0.179 4.138 4.320 -0.004 0.000 0.221 82 A C 2.223 179.660 177.584 -0.245 0.000 1.159 82 A CA 1.924 53.769 52.037 -0.319 0.000 0.662 82 A CB -1.094 17.951 19.000 0.075 0.000 0.796 82 A HN 0.496 nan 8.150 nan 0.000 0.463 83 S N -0.586 114.991 115.700 -0.205 0.000 2.512 83 S HA 0.113 4.580 4.470 -0.004 0.000 0.216 83 S C 0.939 175.474 174.600 -0.110 0.000 1.006 83 S CA 0.539 58.674 58.200 -0.108 0.000 0.915 83 S CB -0.474 62.691 63.200 -0.058 0.000 0.824 83 S HN 0.739 nan 8.310 nan 0.000 0.497 84 S N 1.168 116.769 115.700 -0.166 0.000 2.533 84 S HA 0.197 4.665 4.470 -0.004 0.000 0.282 84 S C 0.501 175.048 174.600 -0.089 0.000 1.304 84 S CA -0.160 58.000 58.200 -0.066 0.000 1.063 84 S CB 1.219 64.417 63.200 -0.003 0.000 0.881 84 S HN 0.154 nan 8.310 nan 0.000 0.493 85 S N 2.516 118.205 115.700 -0.019 0.000 2.859 85 S HA 0.117 4.585 4.470 -0.004 0.000 0.245 85 S C 1.286 175.890 174.600 0.006 0.000 1.008 85 S CA 0.160 58.350 58.200 -0.016 0.000 1.089 85 S CB -1.125 62.076 63.200 0.002 0.000 0.798 85 S HN 0.975 nan 8.310 nan 0.000 0.477 86 T N -1.200 113.357 114.554 0.005 0.000 3.129 86 T HA 0.457 4.804 4.350 -0.004 0.000 0.267 86 T C 0.187 174.895 174.700 0.014 0.000 1.018 86 T CA -0.343 61.783 62.100 0.043 0.000 0.903 86 T CB -0.274 68.666 68.868 0.121 0.000 1.067 86 T HN 0.307 nan 8.240 nan 0.000 0.549 87 I N 1.192 121.733 120.570 -0.048 0.000 2.465 87 I HA 0.424 4.591 4.170 -0.004 0.000 0.291 87 I C 0.103 176.217 176.117 -0.006 0.000 1.014 87 I CA -0.891 60.377 61.300 -0.054 0.000 1.093 87 I CB 2.208 40.084 38.000 -0.206 0.000 1.267 87 I HN -0.069 nan 8.210 nan 0.000 0.431 88 D N 4.457 124.892 120.400 0.058 0.000 2.269 88 D HA 0.124 4.761 4.640 -0.004 0.000 0.220 88 D C 0.302 176.695 176.300 0.156 0.000 0.962 88 D CA 1.241 55.304 54.000 0.105 0.000 0.884 88 D CB 0.636 41.508 40.800 0.121 0.000 1.023 88 D HN 0.385 nan 8.370 nan 0.000 0.484 89 M N 1.119 120.815 119.600 0.160 0.000 2.395 89 M HA 0.386 4.864 4.480 -0.004 0.000 0.307 89 M C -1.664 174.717 176.300 0.136 0.000 1.091 89 M CA -0.501 54.914 55.300 0.192 0.000 0.919 89 M CB 2.257 34.981 32.600 0.207 0.000 1.662 89 M HN -0.261 nan 8.290 nan 0.000 0.440 90 I N 4.659 125.297 120.570 0.113 0.000 2.392 90 I HA 0.500 4.667 4.170 -0.004 0.000 0.295 90 I C -0.834 175.321 176.117 0.063 0.000 0.985 90 I CA -1.025 60.330 61.300 0.092 0.000 1.221 90 I CB 1.731 39.779 38.000 0.080 0.000 1.366 90 I HN 0.380 nan 8.210 nan 0.000 0.467 91 V N 6.693 126.543 119.914 -0.105 0.000 2.487 91 V HA 0.400 4.517 4.120 -0.004 0.000 0.298 91 V C -0.203 175.635 176.094 -0.426 0.000 1.028 91 V CA -0.569 61.540 62.300 -0.318 0.000 0.860 91 V CB 2.078 33.491 31.823 -0.683 0.000 0.991 91 V HN 0.404 nan 8.190 nan 0.000 0.427 92 I N 4.351 124.770 120.570 -0.251 0.000 2.337 92 I HA 0.479 4.646 4.170 -0.004 0.000 0.285 92 I C 0.805 176.793 176.117 -0.215 0.000 1.041 92 I CA -0.228 60.932 61.300 -0.234 0.000 1.199 92 I CB 0.950 38.804 38.000 -0.243 0.000 1.370 92 I HN 0.717 nan 8.210 nan 0.000 0.470 93 A N 7.371 130.088 122.820 -0.172 0.000 2.594 93 A HA 0.370 4.688 4.320 -0.004 0.000 0.287 93 A C 0.845 178.444 177.584 0.025 0.000 1.227 93 A CA -0.309 51.685 52.037 -0.071 0.000 0.952 93 A CB -0.055 18.895 19.000 -0.085 0.000 1.161 93 A HN 0.677 nan 8.150 nan 0.000 0.524 94 I N -3.428 117.151 120.570 0.016 0.000 3.468 94 I HA 0.284 4.451 4.170 -0.004 0.000 0.276 94 I C -0.060 176.133 176.117 0.128 0.000 1.182 94 I CA -0.788 60.541 61.300 0.049 0.000 0.881 94 I CB 0.143 38.149 38.000 0.009 0.000 1.609 94 I HN 0.131 nan 8.210 nan 0.000 0.780 95 Q N 0.698 120.540 119.800 0.070 0.000 2.313 95 Q HA 0.126 4.464 4.340 -0.004 0.000 0.266 95 Q C 1.187 177.228 176.000 0.068 0.000 0.989 95 Q CA -0.442 55.389 55.803 0.045 0.000 0.890 95 Q CB 1.724 30.366 28.738 -0.160 0.000 1.200 95 Q HN 0.555 nan 8.270 nan 0.000 0.396 96 V N 2.483 122.343 119.914 -0.089 0.000 2.313 96 V HA -0.377 3.741 4.120 -0.004 0.000 0.253 96 V C 1.970 177.911 176.094 -0.256 0.000 1.070 96 V CA 2.374 64.367 62.300 -0.513 0.000 1.057 96 V CB -0.966 30.603 31.823 -0.423 0.000 0.653 96 V HN 0.985 nan 8.190 nan 0.000 0.450 97 A N -0.917 121.841 122.820 -0.103 0.000 2.234 97 A HA -0.126 4.191 4.320 -0.004 0.000 0.216 97 A C 2.174 179.749 177.584 -0.016 0.000 1.167 97 A CA 1.921 53.919 52.037 -0.064 0.000 0.698 97 A CB -0.351 18.611 19.000 -0.064 0.000 0.779 97 A HN 0.562 nan 8.150 nan 0.000 0.475 98 S N -2.248 113.478 115.700 0.042 0.000 2.666 98 S HA 0.150 4.618 4.470 -0.004 0.000 0.239 98 S C 1.169 175.878 174.600 0.182 0.000 1.031 98 S CA -0.357 57.894 58.200 0.085 0.000 1.015 98 S CB -0.281 62.937 63.200 0.030 0.000 0.981 98 S HN 0.756 nan 8.310 nan 0.000 0.547 99 H N 0.420 119.508 119.070 0.031 0.000 2.254 99 H HA -0.212 4.342 4.556 -0.004 0.000 0.294 99 H C 1.994 177.368 175.328 0.077 0.000 1.071 99 H CA 2.252 58.330 56.048 0.049 0.000 1.228 99 H CB -0.294 29.497 29.762 0.049 0.000 1.358 99 H HN 0.418 nan 8.280 nan 0.000 0.495 100 Y N 1.786 122.161 120.300 0.126 0.000 2.040 100 Y HA -0.284 4.263 4.550 -0.004 0.000 0.275 100 Y C 2.482 178.403 175.900 0.035 0.000 1.171 100 Y CA 2.014 60.145 58.100 0.052 0.000 1.123 100 Y CB -0.311 38.157 38.460 0.013 0.000 0.963 100 Y HN 0.228 nan 8.280 nan 0.000 0.493 101 E N -1.019 119.292 120.200 0.185 0.000 2.267 101 E HA -0.184 4.164 4.350 -0.004 0.000 0.197 101 E C 2.038 178.645 176.600 0.012 0.000 0.998 101 E CA 1.283 57.731 56.400 0.080 0.000 0.830 101 E CB -0.086 29.686 29.700 0.120 0.000 0.751 101 E HN 0.388 nan 8.360 nan 0.000 0.491 102 V N -0.238 119.692 119.914 0.027 0.000 2.403 102 V HA -0.133 3.984 4.120 -0.004 0.000 0.239 102 V C 2.176 178.275 176.094 0.008 0.000 1.041 102 V CA 0.671 62.995 62.300 0.040 0.000 1.051 102 V CB -0.110 31.745 31.823 0.053 0.000 0.704 102 V HN 0.068 nan 8.190 nan 0.000 0.472 103 V N 0.155 120.053 119.914 -0.026 0.000 2.255 103 V HA -0.318 3.799 4.120 -0.004 0.000 0.247 103 V C 2.650 178.686 176.094 -0.097 0.000 1.051 103 V CA 2.111 64.386 62.300 -0.042 0.000 1.018 103 V CB -0.653 31.145 31.823 -0.042 0.000 0.641 103 V HN 0.392 nan 8.190 nan 0.000 0.445 104 M N -0.603 118.872 119.600 -0.209 0.000 2.088 104 M HA -0.158 4.320 4.480 -0.004 0.000 0.256 104 M C 0.296 176.464 176.300 -0.221 0.000 1.071 104 M CA 2.428 57.563 55.300 -0.275 0.000 1.097 104 M CB -2.755 29.542 32.600 -0.504 0.000 1.315 104 M HN 0.301 nan 8.290 nan 0.000 0.406 105 P HA -0.093 nan 4.420 nan 0.000 0.216 105 P C 2.014 179.175 177.300 -0.231 0.000 1.153 105 P CA 0.935 63.882 63.100 -0.254 0.000 0.848 105 P CB -0.200 31.450 31.700 -0.085 0.000 0.787 106 L N -0.552 120.689 121.223 0.030 0.000 1.956 106 L HA -0.192 4.145 4.340 -0.004 0.000 0.216 106 L C 2.203 179.100 176.870 0.045 0.000 1.073 106 L CA 1.705 56.646 54.840 0.167 0.000 0.762 106 L CB -1.123 41.025 42.059 0.149 0.000 0.889 106 L HN -0.093 nan 8.230 nan 0.000 0.433 107 L N 0.179 121.384 121.223 -0.030 0.000 2.123 107 L HA -0.317 4.021 4.340 -0.004 0.000 0.217 107 L C 2.530 179.346 176.870 -0.090 0.000 1.081 107 L CA 2.252 57.055 54.840 -0.061 0.000 0.772 107 L CB -1.170 40.836 42.059 -0.089 0.000 0.890 107 L HN 0.516 nan 8.230 nan 0.000 0.437 108 E N -0.323 119.775 120.200 -0.171 0.000 2.015 108 E HA -0.201 4.146 4.350 -0.004 0.000 0.191 108 E C 2.164 178.672 176.600 -0.153 0.000 0.991 108 E CA 1.519 57.784 56.400 -0.226 0.000 0.802 108 E CB -0.640 28.828 29.700 -0.386 0.000 0.759 108 E HN 0.486 nan 8.360 nan 0.000 0.447 109 F N 1.138 121.059 119.950 -0.049 0.000 2.184 109 F HA -0.260 4.264 4.527 -0.004 0.000 0.301 109 F C 2.480 178.242 175.800 -0.063 0.000 1.076 109 F CA 1.128 59.099 58.000 -0.050 0.000 1.295 109 F CB -0.482 38.489 39.000 -0.048 0.000 1.026 109 F HN 0.120 nan 8.300 nan 0.000 0.494 110 S N -0.043 115.714 115.700 0.094 0.000 2.537 110 S HA -0.161 4.307 4.470 -0.004 0.000 0.240 110 S C 1.597 176.192 174.600 -0.008 0.000 0.981 110 S CA 0.664 58.871 58.200 0.011 0.000 0.948 110 S CB -0.533 62.653 63.200 -0.022 0.000 0.759 110 S HN 0.425 nan 8.310 nan 0.000 0.531 111 K N 1.414 121.816 120.400 0.002 0.000 2.280 111 K HA 0.000 4.318 4.320 -0.004 0.000 0.202 111 K C 0.765 177.364 176.600 -0.003 0.000 1.047 111 K CA 1.304 57.585 56.287 -0.010 0.000 0.942 111 K CB -0.322 32.170 32.500 -0.014 0.000 0.739 111 K HN 0.667 nan 8.250 nan 0.000 0.457 112 N N 0.766 119.473 118.700 0.011 0.000 2.276 112 N HA -0.042 4.695 4.740 -0.004 0.000 0.212 112 N C -0.110 175.394 175.510 -0.011 0.000 1.127 112 N CA -0.132 52.922 53.050 0.007 0.000 0.834 112 N CB 0.234 38.735 38.487 0.023 0.000 1.014 112 N HN -0.012 nan 8.380 nan 0.000 0.491 113 N N 0.847 119.532 118.700 -0.024 0.000 2.844 113 N HA 0.252 4.989 4.740 -0.004 0.000 0.268 113 N C -2.305 173.186 175.510 -0.031 0.000 1.574 113 N CA -2.282 50.746 53.050 -0.037 0.000 0.838 113 N CB 0.889 39.333 38.487 -0.072 0.000 1.177 113 N HN -0.149 nan 8.380 nan 0.000 0.495 114 P HA -0.045 nan 4.420 nan 0.000 0.227 114 P C 0.096 177.385 177.300 -0.017 0.000 1.145 114 P CA 1.081 64.169 63.100 -0.020 0.000 0.769 114 P CB 0.029 31.721 31.700 -0.013 0.000 0.769 115 N N -0.956 117.736 118.700 -0.013 0.000 2.313 115 N HA 0.062 4.799 4.740 -0.004 0.000 0.207 115 N C -0.091 175.418 175.510 -0.002 0.000 1.141 115 N CA -0.486 52.563 53.050 -0.001 0.000 0.830 115 N CB -0.089 38.404 38.487 0.011 0.000 1.008 115 N HN 0.035 nan 8.380 nan 0.000 0.481 116 L N 1.017 122.226 121.223 -0.023 0.000 2.380 116 L HA 0.145 4.482 4.340 -0.004 0.000 0.273 116 L C 0.488 177.331 176.870 -0.046 0.000 1.138 116 L CA 0.896 55.719 54.840 -0.027 0.000 0.832 116 L CB 0.823 42.854 42.059 -0.047 0.000 1.124 116 L HN -0.088 nan 8.230 nan 0.000 0.454 117 K N 3.520 123.895 120.400 -0.042 0.000 2.588 117 K HA 0.239 4.557 4.320 -0.004 0.000 0.216 117 K C -1.306 174.952 176.600 -0.569 0.000 1.382 117 K CA -0.201 55.939 56.287 -0.244 0.000 1.008 117 K CB 0.795 33.198 32.500 -0.162 0.000 1.138 117 K HN 0.488 nan 8.250 nan 0.000 0.619 118 Y N -0.012 120.301 120.300 0.021 0.000 2.581 118 Y HA 0.478 5.026 4.550 -0.004 0.000 0.337 118 Y C -1.469 174.441 175.900 0.017 0.000 1.108 118 Y CA -1.290 56.826 58.100 0.026 0.000 1.033 118 Y CB 1.913 40.392 38.460 0.033 0.000 1.318 118 Y HN -0.236 nan 8.280 nan 0.000 0.459 119 L N 3.269 124.597 121.223 0.176 0.000 2.439 119 L HA 0.563 4.900 4.340 -0.004 0.000 0.270 119 L C -2.141 174.823 176.870 0.158 0.000 0.972 119 L CA -0.817 54.101 54.840 0.130 0.000 0.836 119 L CB 1.252 43.350 42.059 0.064 0.000 1.255 119 L HN 0.659 nan 8.230 nan 0.000 0.404 120 F N 5.435 125.396 119.950 0.017 0.000 2.467 120 F HA 0.803 5.327 4.527 -0.005 0.000 0.336 120 F C -0.911 174.884 175.800 -0.008 0.000 1.123 120 F CA -0.798 57.197 58.000 -0.008 0.000 0.964 120 F CB 1.741 40.696 39.000 -0.075 0.000 1.136 120 F HN 0.258 nan 8.300 nan 0.000 0.447 121 V N 4.347 124.591 119.914 0.551 0.000 2.760 121 V HA 0.204 4.321 4.120 -0.004 0.000 0.309 121 V C -0.456 175.839 176.094 0.336 0.000 1.077 121 V CA -0.908 61.542 62.300 0.250 0.000 0.910 121 V CB 1.995 33.908 31.823 0.149 0.000 1.008 121 V HN 0.724 nan 8.190 nan 0.000 0.424 122 E N 3.137 123.478 120.200 0.234 0.000 2.422 122 E HA 0.033 4.380 4.350 -0.004 0.000 0.260 122 E C 0.016 176.847 176.600 0.385 0.000 1.108 122 E CA -0.004 56.573 56.400 0.294 0.000 0.943 122 E CB 0.651 30.473 29.700 0.203 0.000 0.961 122 E HN 0.650 nan 8.360 nan 0.000 0.443 123 W N 3.194 124.591 121.300 0.162 0.000 2.005 123 W HA 0.101 4.758 4.660 -0.004 0.000 0.358 123 W C -0.072 176.456 176.519 0.016 0.000 1.343 123 W CA -0.023 57.351 57.345 0.049 0.000 1.355 123 W CB 0.125 29.522 29.460 -0.106 0.000 1.263 123 W HN 0.776 nan 8.180 nan 0.000 0.643 124 A N 3.136 124.882 122.820 -1.789 0.000 2.429 124 A HA -0.267 4.050 4.320 -0.004 0.000 0.290 124 A C 0.409 177.659 177.584 -0.556 0.000 1.439 124 A CA 0.617 51.816 52.037 -1.397 0.000 0.731 124 A CB -1.932 16.548 19.000 -0.867 0.000 1.138 124 A HN 1.014 nan 8.150 nan 0.000 0.384 125 L N -0.343 120.757 121.223 -0.205 0.000 2.127 125 L HA 0.351 4.689 4.340 -0.004 0.000 0.211 125 L C 1.231 178.178 176.870 0.130 0.000 1.089 125 L CA 3.224 58.198 54.840 0.223 0.000 0.757 125 L CB -0.422 41.874 42.059 0.395 0.000 0.899 125 L HN 1.847 nan 8.230 nan 0.000 0.434 126 A N -3.879 118.916 122.820 -0.040 0.000 2.568 126 A HA 0.403 4.721 4.320 -0.004 0.000 0.291 126 A C 0.813 178.271 177.584 -0.210 0.000 1.159 126 A CA -0.001 51.936 52.037 -0.167 0.000 0.679 126 A CB 0.047 18.936 19.000 -0.184 0.000 1.285 126 A HN 0.059 nan 8.150 nan 0.000 0.428 127 C N 0.827 120.012 119.300 -0.192 0.000 2.468 127 C HA 0.423 4.880 4.460 -0.004 0.000 0.277 127 C C 1.225 176.113 174.990 -0.169 0.000 1.400 127 C CA 0.793 59.711 59.018 -0.166 0.000 1.770 127 C CB -1.565 26.087 27.740 -0.146 0.000 1.905 127 C HN 1.073 nan 8.230 nan 0.000 0.519 128 S N -1.705 113.859 115.700 -0.227 0.000 2.552 128 S HA 0.397 4.865 4.470 -0.004 0.000 0.272 128 S C -0.019 174.417 174.600 -0.273 0.000 1.150 128 S CA -0.673 57.401 58.200 -0.210 0.000 0.849 128 S CB 0.639 63.724 63.200 -0.192 0.000 1.113 128 S HN 0.123 nan 8.310 nan 0.000 0.458 129 L N 0.879 121.989 121.223 -0.188 0.000 2.013 129 L HA -0.186 4.151 4.340 -0.004 0.000 0.212 129 L C 1.920 178.702 176.870 -0.146 0.000 1.073 129 L CA 2.297 57.040 54.840 -0.162 0.000 0.753 129 L CB -0.651 41.377 42.059 -0.052 0.000 0.890 129 L HN 0.854 nan 8.230 nan 0.000 0.432 130 D N -0.321 120.002 120.400 -0.129 0.000 2.160 130 D HA -0.291 4.347 4.640 -0.004 0.000 0.189 130 D C 2.218 178.447 176.300 -0.120 0.000 1.003 130 D CA 1.726 55.658 54.000 -0.114 0.000 0.846 130 D CB -0.237 40.480 40.800 -0.138 0.000 0.949 130 D HN 0.477 nan 8.370 nan 0.000 0.446 131 Q N -0.294 119.387 119.800 -0.199 0.000 2.224 131 Q HA -0.008 4.329 4.340 -0.004 0.000 0.203 131 Q C 2.133 178.130 176.000 -0.005 0.000 0.970 131 Q CA 1.115 56.814 55.803 -0.173 0.000 0.865 131 Q CB -0.028 28.512 28.738 -0.329 0.000 0.922 131 Q HN 0.251 nan 8.270 nan 0.000 0.445 132 A N 1.359 124.095 122.820 -0.140 0.000 1.873 132 A HA -0.191 4.127 4.320 -0.004 0.000 0.215 132 A C 1.961 179.572 177.584 0.045 0.000 1.186 132 A CA 1.117 53.086 52.037 -0.114 0.000 0.616 132 A CB -0.260 18.505 19.000 -0.391 0.000 0.823 132 A HN 0.171 nan 8.150 nan 0.000 0.442 133 E N 0.303 120.517 120.200 0.024 0.000 2.058 133 E HA -0.144 4.203 4.350 -0.004 0.000 0.194 133 E C 2.390 179.071 176.600 0.135 0.000 0.997 133 E CA 1.422 57.872 56.400 0.083 0.000 0.801 133 E CB -0.512 29.211 29.700 0.039 0.000 0.746 133 E HN 0.537 nan 8.360 nan 0.000 0.450 134 S N 0.878 116.652 115.700 0.124 0.000 2.351 134 S HA -0.143 4.324 4.470 -0.004 0.000 0.220 134 S C 2.159 176.835 174.600 0.127 0.000 1.035 134 S CA 0.994 59.284 58.200 0.151 0.000 1.031 134 S CB -0.325 63.045 63.200 0.284 0.000 0.928 134 S HN 0.201 nan 8.310 nan 0.000 0.433 135 I N 0.051 120.715 120.570 0.158 0.000 2.113 135 I HA -0.293 3.874 4.170 -0.004 0.000 0.242 135 I C 2.256 178.427 176.117 0.091 0.000 1.064 135 I CA 1.968 63.329 61.300 0.102 0.000 1.320 135 I CB -0.487 37.601 38.000 0.147 0.000 1.028 135 I HN 0.335 nan 8.210 nan 0.000 0.406 136 Y N 1.584 121.909 120.300 0.042 0.000 2.128 136 Y HA -0.320 4.228 4.550 -0.004 0.000 0.284 136 Y C 2.595 178.503 175.900 0.012 0.000 1.154 136 Y CA 1.995 60.114 58.100 0.031 0.000 1.149 136 Y CB -0.220 38.263 38.460 0.039 0.000 0.976 136 Y HN -0.006 nan 8.280 nan 0.000 0.505 137 K N -0.300 120.148 120.400 0.080 0.000 2.283 137 K HA -0.071 4.246 4.320 -0.004 0.000 0.202 137 K C 2.005 178.553 176.600 -0.087 0.000 1.048 137 K CA 0.801 57.085 56.287 -0.004 0.000 0.948 137 K CB -0.197 32.347 32.500 0.075 0.000 0.742 137 K HN 0.418 nan 8.250 nan 0.000 0.458 138 A N 0.568 123.338 122.820 -0.082 0.000 1.935 138 A HA 0.077 4.394 4.320 -0.004 0.000 0.214 138 A C 2.201 179.702 177.584 -0.139 0.000 1.178 138 A CA 1.185 53.162 52.037 -0.099 0.000 0.640 138 A CB -0.400 18.545 19.000 -0.091 0.000 0.825 138 A HN 0.368 nan 8.150 nan 0.000 0.447 139 A N 0.236 122.947 122.820 -0.182 0.000 1.855 139 A HA 0.203 4.521 4.320 -0.004 0.000 0.215 139 A C 2.520 179.941 177.584 -0.272 0.000 1.191 139 A CA 2.005 53.915 52.037 -0.211 0.000 0.613 139 A CB -1.178 17.689 19.000 -0.222 0.000 0.829 139 A HN 1.022 nan 8.150 nan 0.000 0.442 140 A N 0.969 123.534 122.820 -0.425 0.000 1.884 140 A HA -0.268 4.049 4.320 -0.004 0.000 0.219 140 A C 1.911 179.380 177.584 -0.192 0.000 1.197 140 A CA 2.491 54.307 52.037 -0.367 0.000 0.637 140 A CB -0.861 17.893 19.000 -0.409 0.000 0.827 140 A HN 0.772 nan 8.150 nan 0.000 0.450 141 E N -0.308 119.801 120.200 -0.151 0.000 2.209 141 E HA -0.225 4.122 4.350 -0.004 0.000 0.196 141 E C 1.872 178.415 176.600 -0.094 0.000 0.993 141 E CA 1.681 58.022 56.400 -0.099 0.000 0.819 141 E CB -0.279 29.374 29.700 -0.079 0.000 0.745 141 E HN 0.509 nan 8.360 nan 0.000 0.477 142 R N 0.734 121.168 120.500 -0.110 0.000 2.090 142 R HA 0.083 4.420 4.340 -0.004 0.000 0.228 142 R C 1.433 177.675 176.300 -0.095 0.000 1.110 142 R CA 1.443 57.486 56.100 -0.096 0.000 0.973 142 R CB -0.606 29.635 30.300 -0.097 0.000 0.869 142 R HN 0.383 nan 8.270 nan 0.000 0.440 143 G N 0.050 108.780 108.800 -0.116 0.000 2.198 143 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.257 143 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.257 143 G C -0.094 174.738 174.900 -0.114 0.000 1.042 143 G CA 0.368 45.402 45.100 -0.110 0.000 0.791 143 G HN 0.656 nan 8.290 nan 0.000 0.502 144 V N -2.407 117.432 119.914 -0.125 0.000 2.532 144 V HA 0.853 4.970 4.120 -0.004 0.000 0.295 144 V C 0.537 176.538 176.094 -0.156 0.000 1.041 144 V CA -0.935 61.281 62.300 -0.141 0.000 0.926 144 V CB 1.905 33.658 31.823 -0.116 0.000 0.992 144 V HN 0.570 nan 8.190 nan 0.000 0.457 145 Q N 3.346 123.023 119.800 -0.205 0.000 2.369 145 Q HA 0.337 4.674 4.340 -0.004 0.000 0.295 145 Q C 0.240 176.194 176.000 -0.076 0.000 1.075 145 Q CA 1.171 56.861 55.803 -0.189 0.000 0.941 145 Q CB 0.571 29.208 28.738 -0.169 0.000 1.260 145 Q HN 1.243 nan 8.270 nan 0.000 0.417 146 T N 0.977 115.481 114.554 -0.083 0.000 2.912 146 T HA 0.801 5.149 4.350 -0.004 0.000 0.288 146 T C -0.246 174.497 174.700 0.072 0.000 1.030 146 T CA -0.882 61.221 62.100 0.005 0.000 1.020 146 T CB 0.793 69.666 68.868 0.008 0.000 1.056 146 T HN 0.503 nan 8.240 nan 0.000 0.480 147 I N 1.772 122.356 120.570 0.023 0.000 2.548 147 I HA 0.472 4.639 4.170 -0.004 0.000 0.287 147 I C -1.375 174.716 176.117 -0.044 0.000 1.103 147 I CA -0.981 60.234 61.300 -0.142 0.000 1.049 147 I CB 1.983 39.491 38.000 -0.820 0.000 1.232 147 I HN 0.567 nan 8.210 nan 0.000 0.429 148 I N 4.024 124.647 120.570 0.088 0.000 2.441 148 I HA 0.302 4.469 4.170 -0.004 0.000 0.295 148 I C 0.988 177.322 176.117 0.361 0.000 0.994 148 I CA 0.172 61.641 61.300 0.282 0.000 1.144 148 I CB 2.194 40.359 38.000 0.275 0.000 1.314 148 I HN 0.575 nan 8.210 nan 0.000 0.445 149 S N 7.328 123.353 115.700 0.542 0.000 3.188 149 S HA 0.173 4.640 4.470 -0.004 0.000 0.257 149 S C 0.468 175.293 174.600 0.374 0.000 1.163 149 S CA -0.253 58.259 58.200 0.519 0.000 1.259 149 S CB -1.205 62.265 63.200 0.450 0.000 0.995 149 S HN 0.497 nan 8.310 nan 0.000 0.474 150 L N 2.758 124.121 121.223 0.233 0.000 2.376 150 L HA 0.121 4.458 4.340 -0.004 0.000 0.250 150 L C 1.586 178.506 176.870 0.083 0.000 1.335 150 L CA -0.320 54.582 54.840 0.104 0.000 1.214 150 L CB -0.261 41.750 42.059 -0.080 0.000 1.395 150 L HN 0.462 nan 8.230 nan 0.000 0.424 151 Q N 1.493 121.378 119.800 0.141 0.000 2.112 151 Q HA -0.208 4.130 4.340 -0.004 0.000 0.206 151 Q C 2.326 178.349 176.000 0.038 0.000 0.987 151 Q CA 1.725 57.588 55.803 0.100 0.000 0.858 151 Q CB -0.295 28.515 28.738 0.120 0.000 0.905 151 Q HN 0.824 nan 8.270 nan 0.000 0.420 152 G N 1.339 110.139 108.800 0.000 0.000 2.656 152 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.223 152 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.223 152 G C 1.285 176.160 174.900 -0.042 0.000 1.130 152 G CA 1.280 46.373 45.100 -0.011 0.000 0.758 152 G HN 0.275 nan 8.290 nan 0.000 0.608 153 R N -0.329 120.061 120.500 -0.183 0.000 2.377 153 R HA 0.023 4.361 4.340 -0.004 0.000 0.207 153 R C 0.861 177.074 176.300 -0.144 0.000 1.075 153 R CA 0.728 56.562 56.100 -0.444 0.000 1.035 153 R CB 0.127 29.928 30.300 -0.832 0.000 0.857 153 R HN 0.091 nan 8.270 nan 0.000 0.475 154 K N -0.560 119.844 120.400 0.007 0.000 2.676 154 K HA 0.170 4.487 4.320 -0.004 0.000 0.205 154 K C -0.501 176.198 176.600 0.166 0.000 1.084 154 K CA -0.031 56.318 56.287 0.103 0.000 1.057 154 K CB 1.345 33.911 32.500 0.111 0.000 0.791 154 K HN -0.130 nan 8.250 nan 0.000 0.484 155 S N 1.613 117.419 115.700 0.177 0.000 2.525 155 S HA 0.293 4.760 4.470 -0.004 0.000 0.278 155 S C -1.723 173.029 174.600 0.252 0.000 1.234 155 S CA -1.635 56.723 58.200 0.264 0.000 1.058 155 S CB 1.114 64.473 63.200 0.265 0.000 0.983 155 S HN -0.082 nan 8.310 nan 0.000 0.495 156 P HA -0.177 nan 4.420 nan 0.000 0.216 156 P C 0.598 177.866 177.300 -0.053 0.000 1.167 156 P CA 1.760 64.866 63.100 0.010 0.000 0.914 156 P CB -0.126 31.458 31.700 -0.193 0.000 0.793 157 Y N -1.387 118.916 120.300 0.005 0.000 2.128 157 Y HA -0.164 4.383 4.550 -0.005 0.000 0.284 157 Y C 2.346 178.219 175.900 -0.045 0.000 1.154 157 Y CA 0.585 58.633 58.100 -0.085 0.000 1.149 157 Y CB -1.870 36.589 38.460 -0.001 0.000 0.976 157 Y HN -0.135 nan 8.280 nan 0.000 0.505 158 I N 0.083 120.790 120.570 0.229 0.000 2.091 158 I HA -0.322 3.845 4.170 -0.004 0.000 0.239 158 I C 2.462 178.665 176.117 0.143 0.000 1.061 158 I CA 1.443 62.840 61.300 0.161 0.000 1.317 158 I CB -1.125 36.975 38.000 0.166 0.000 1.031 158 I HN 0.185 nan 8.210 nan 0.000 0.401 159 L N -0.671 120.652 121.223 0.165 0.000 2.012 159 L HA -0.260 4.077 4.340 -0.004 0.000 0.210 159 L C 2.822 179.773 176.870 0.135 0.000 1.073 159 L CA 1.296 56.262 54.840 0.210 0.000 0.748 159 L CB -0.565 41.623 42.059 0.215 0.000 0.891 159 L HN 0.243 nan 8.230 nan 0.000 0.431 160 R N -0.085 120.403 120.500 -0.020 0.000 2.082 160 R HA -0.176 4.161 4.340 -0.004 0.000 0.234 160 R C 2.304 178.538 176.300 -0.109 0.000 1.136 160 R CA 1.655 57.664 56.100 -0.151 0.000 0.935 160 R CB -0.994 29.064 30.300 -0.402 0.000 0.842 160 R HN 0.386 nan 8.270 nan 0.000 0.430 161 A N 1.533 124.301 122.820 -0.086 0.000 1.940 161 A HA -0.294 4.024 4.320 -0.004 0.000 0.221 161 A C 2.233 179.814 177.584 -0.006 0.000 1.190 161 A CA 2.215 54.229 52.037 -0.038 0.000 0.647 161 A CB -0.519 18.484 19.000 0.005 0.000 0.821 161 A HN 0.370 nan 8.150 nan 0.000 0.457 162 K N -0.479 119.931 120.400 0.016 0.000 1.985 162 K HA -0.199 4.118 4.320 -0.004 0.000 0.210 162 K C 2.039 178.719 176.600 0.133 0.000 1.047 162 K CA 1.735 58.013 56.287 -0.015 0.000 0.932 162 K CB -0.259 32.160 32.500 -0.134 0.000 0.716 162 K HN 0.631 nan 8.250 nan 0.000 0.439 163 E N 0.632 120.992 120.200 0.267 0.000 2.049 163 E HA -0.245 4.103 4.350 -0.004 0.000 0.198 163 E C 2.119 178.756 176.600 0.062 0.000 1.007 163 E CA 1.820 58.332 56.400 0.187 0.000 0.809 163 E CB -0.243 29.451 29.700 -0.011 0.000 0.749 163 E HN 0.256 nan 8.360 nan 0.000 0.450 164 L N 0.733 121.957 121.223 0.001 0.000 1.951 164 L HA -0.279 4.058 4.340 -0.004 0.000 0.222 164 L C 2.582 179.517 176.870 0.108 0.000 1.078 164 L CA 1.416 56.270 54.840 0.023 0.000 0.778 164 L CB -0.755 41.314 42.059 0.018 0.000 0.893 164 L HN 0.170 nan 8.230 nan 0.000 0.436 165 I N 0.182 120.804 120.570 0.087 0.000 2.091 165 I HA -0.408 3.760 4.170 -0.004 0.000 0.240 165 I C 2.930 179.075 176.117 0.047 0.000 1.046 165 I CA 2.027 63.366 61.300 0.064 0.000 1.306 165 I CB -0.670 37.329 38.000 -0.001 0.000 1.018 165 I HN 0.500 nan 8.210 nan 0.000 0.404 166 S N 0.605 116.324 115.700 0.032 0.000 2.387 166 S HA -0.289 4.178 4.470 -0.004 0.000 0.230 166 S C 1.694 176.327 174.600 0.054 0.000 1.035 166 S CA 1.349 59.569 58.200 0.034 0.000 1.014 166 S CB -0.661 62.586 63.200 0.079 0.000 0.836 166 S HN 0.572 nan 8.310 nan 0.000 0.466 167 Q N 0.843 120.686 119.800 0.072 0.000 2.291 167 Q HA 0.352 4.689 4.340 -0.004 0.000 0.211 167 Q C 1.314 177.374 176.000 0.101 0.000 0.925 167 Q CA 0.188 56.032 55.803 0.070 0.000 0.949 167 Q CB -0.345 28.423 28.738 0.050 0.000 1.015 167 Q HN 0.803 nan 8.270 nan 0.000 0.477 168 G N 0.499 109.355 108.800 0.093 0.000 2.196 168 G HA2 -0.427 3.530 3.960 -0.004 0.000 0.268 168 G HA3 -0.427 3.530 3.960 -0.004 0.000 0.268 168 G C 0.490 175.468 174.900 0.130 0.000 0.975 168 G CA 0.728 45.880 45.100 0.087 0.000 0.648 168 G HN 0.545 nan 8.290 nan 0.000 0.538 169 Y N 1.337 121.660 120.300 0.039 0.000 2.096 169 Y HA -0.267 4.281 4.550 -0.003 0.000 0.278 169 Y C 2.654 178.584 175.900 0.050 0.000 1.192 169 Y CA 2.625 60.758 58.100 0.055 0.000 1.143 169 Y CB -0.197 38.320 38.460 0.095 0.000 0.963 169 Y HN 0.679 nan 8.280 nan 0.000 0.505 170 I N -3.045 117.570 120.570 0.075 0.000 3.860 170 I HA 0.421 4.589 4.170 -0.004 0.000 0.319 170 I C 1.330 177.439 176.117 -0.014 0.000 1.279 170 I CA 0.524 61.817 61.300 -0.011 0.000 1.220 170 I CB -0.348 37.694 38.000 0.070 0.000 1.027 170 I HN 0.297 nan 8.210 nan 0.000 0.428 171 G N 2.086 110.888 108.800 0.004 0.000 2.496 171 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.243 171 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.243 171 G C -1.032 173.869 174.900 0.002 0.000 1.176 171 G CA 0.117 45.216 45.100 -0.002 0.000 0.940 171 G HN 0.378 nan 8.290 nan 0.000 0.573 172 D N 1.272 121.669 120.400 -0.004 0.000 2.280 172 D HA 0.528 5.165 4.640 -0.004 0.000 0.236 172 D C 0.849 177.146 176.300 -0.005 0.000 1.082 172 D CA -0.280 53.715 54.000 -0.008 0.000 0.834 172 D CB 1.012 41.806 40.800 -0.010 0.000 1.100 172 D HN 0.554 nan 8.370 nan 0.000 0.486 173 I N 2.817 123.379 120.570 -0.014 0.000 2.845 173 I HA -0.152 4.016 4.170 -0.004 0.000 0.290 173 I C 1.879 177.996 176.117 0.001 0.000 1.202 173 I CA 0.199 61.493 61.300 -0.008 0.000 1.406 173 I CB 0.236 38.212 38.000 -0.040 0.000 1.383 173 I HN 0.333 nan 8.210 nan 0.000 0.549 174 N N 4.523 123.243 118.700 0.033 0.000 2.409 174 N HA -0.049 4.688 4.740 -0.004 0.000 0.174 174 N C 0.149 175.690 175.510 0.052 0.000 1.037 174 N CA 0.831 53.904 53.050 0.039 0.000 0.898 174 N CB 0.588 39.103 38.487 0.046 0.000 1.010 174 N HN 0.799 nan 8.380 nan 0.000 0.445 175 S N -0.875 114.866 115.700 0.068 0.000 2.627 175 S HA 0.546 5.013 4.470 -0.004 0.000 0.268 175 S C -1.424 173.151 174.600 -0.041 0.000 1.130 175 S CA -0.955 57.278 58.200 0.054 0.000 0.819 175 S CB 1.000 64.276 63.200 0.126 0.000 1.100 175 S HN 0.014 nan 8.310 nan 0.000 0.465 176 I N 0.803 121.343 120.570 -0.051 0.000 2.656 176 I HA 0.555 4.722 4.170 -0.004 0.000 0.292 176 I C -1.337 174.748 176.117 -0.053 0.000 1.144 176 I CA -0.518 60.715 61.300 -0.111 0.000 1.038 176 I CB 2.476 40.456 38.000 -0.034 0.000 1.244 176 I HN 0.734 nan 8.210 nan 0.000 0.420 177 E N 5.616 125.755 120.200 -0.101 0.000 2.272 177 E HA 0.705 5.052 4.350 -0.004 0.000 0.269 177 E C -1.312 175.272 176.600 -0.026 0.000 0.877 177 E CA -0.432 55.953 56.400 -0.025 0.000 0.755 177 E CB 3.130 32.819 29.700 -0.019 0.000 1.192 177 E HN 0.366 nan 8.360 nan 0.000 0.422 178 I N 1.585 122.157 120.570 0.003 0.000 2.647 178 I HA 0.788 4.955 4.170 -0.004 0.000 0.295 178 I C -0.826 175.188 176.117 -0.172 0.000 1.078 178 I CA -0.995 60.272 61.300 -0.054 0.000 1.048 178 I CB 2.007 40.029 38.000 0.037 0.000 1.239 178 I HN 0.572 nan 8.210 nan 0.000 0.421 179 A N 3.374 126.020 122.820 -0.289 0.000 2.454 179 A HA 0.986 5.303 4.320 -0.004 0.000 0.302 179 A C -0.490 176.695 177.584 -0.664 0.000 1.079 179 A CA -0.346 51.420 52.037 -0.451 0.000 0.731 179 A CB 1.941 20.795 19.000 -0.244 0.000 1.299 179 A HN 0.876 nan 8.150 nan 0.000 0.413 180 G N -0.082 108.149 108.800 -0.948 0.000 2.947 180 G HA2 0.613 4.571 3.960 -0.004 0.000 0.293 180 G HA3 0.613 4.571 3.960 -0.004 0.000 0.293 180 G C -1.486 173.211 174.900 -0.338 0.000 1.243 180 G CA -0.397 44.264 45.100 -0.731 0.000 0.802 180 G HN 0.876 nan 8.290 nan 0.000 0.560 181 N N -0.804 117.818 118.700 -0.129 0.000 3.063 181 N HA 0.132 4.870 4.740 -0.004 0.000 0.242 181 N C 0.806 176.133 175.510 -0.305 0.000 1.146 181 N CA 0.283 53.237 53.050 -0.160 0.000 0.974 181 N CB 1.455 39.810 38.487 -0.219 0.000 1.584 181 N HN 0.757 nan 8.380 nan 0.000 0.636 182 G N 1.214 109.961 108.800 -0.088 0.000 2.535 182 G HA2 0.107 4.064 3.960 -0.004 0.000 0.218 182 G HA3 0.107 4.064 3.960 -0.004 0.000 0.218 182 G C 1.169 175.915 174.900 -0.257 0.000 1.122 182 G CA 1.342 46.437 45.100 -0.008 0.000 0.769 182 G HN 1.064 nan 8.290 nan 0.000 0.549 183 G N -0.267 108.290 108.800 -0.405 0.000 4.655 183 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.220 183 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.220 183 G C 0.997 175.596 174.900 -0.501 0.000 1.403 183 G CA 0.569 45.286 45.100 -0.637 0.000 0.931 183 G HN 0.677 nan 8.290 nan 0.000 0.654 184 W N 0.980 122.117 121.300 -0.271 0.000 3.388 184 W HA 0.667 5.325 4.660 -0.003 0.000 0.324 184 W C 0.711 176.946 176.519 -0.473 0.000 1.250 184 W CA -0.481 56.627 57.345 -0.395 0.000 1.809 184 W CB -0.234 28.910 29.460 -0.526 0.000 1.083 184 W HN 0.322 nan 8.180 nan 0.000 0.685 185 Y N 0.645 121.055 120.300 0.184 0.000 2.774 185 Y HA 0.480 5.027 4.550 -0.005 0.000 0.305 185 Y C 1.494 177.439 175.900 0.074 0.000 1.067 185 Y CA -0.786 57.403 58.100 0.149 0.000 1.304 185 Y CB -0.274 38.226 38.460 0.067 0.000 1.209 185 Y HN -0.063 nan 8.280 nan 0.000 0.543 186 G N -0.659 108.244 108.800 0.171 0.000 2.624 186 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.217 186 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.217 186 G C 0.067 174.971 174.900 0.007 0.000 1.506 186 G CA -0.122 45.039 45.100 0.102 0.000 1.072 186 G HN 0.328 nan 8.290 nan 0.000 0.568 187 Y N 0.160 120.532 120.300 0.120 0.000 2.510 187 Y HA 0.281 4.828 4.550 -0.005 0.000 0.273 187 Y C 1.195 177.146 175.900 0.085 0.000 1.119 187 Y CA 0.366 58.525 58.100 0.098 0.000 1.286 187 Y CB 0.466 38.970 38.460 0.072 0.000 1.061 187 Y HN 0.331 nan 8.280 nan 0.000 0.542 188 E N -0.120 120.207 120.200 0.211 0.000 2.378 188 E HA 0.569 4.917 4.350 -0.004 0.000 0.265 188 E C -0.867 175.796 176.600 0.105 0.000 0.932 188 E CA -1.238 55.243 56.400 0.135 0.000 0.795 188 E CB 2.517 32.290 29.700 0.121 0.000 1.296 188 E HN -0.129 nan 8.360 nan 0.000 0.438 189 R N 1.337 121.864 120.500 0.045 0.000 2.536 189 R HA 0.336 4.673 4.340 -0.004 0.000 0.269 189 R C -3.063 173.224 176.300 -0.022 0.000 1.113 189 R CA -1.903 54.196 56.100 -0.001 0.000 0.948 189 R CB 1.646 31.839 30.300 -0.178 0.000 1.237 189 R HN 0.258 nan 8.270 nan 0.000 0.441 190 P HA -0.008 nan 4.420 nan 0.000 0.269 190 P C 0.628 177.898 177.300 -0.050 0.000 1.215 190 P CA -0.336 62.759 63.100 -0.009 0.000 0.780 190 P CB 0.781 32.486 31.700 0.008 0.000 0.898 191 V N 1.837 121.730 119.914 -0.036 0.000 2.970 191 V HA -0.156 3.961 4.120 -0.004 0.000 0.260 191 V C 1.826 177.893 176.094 -0.045 0.000 1.100 191 V CA 1.600 63.874 62.300 -0.043 0.000 1.122 191 V CB -1.020 30.788 31.823 -0.026 0.000 0.721 191 V HN 0.561 nan 8.190 nan 0.000 0.483 192 K N 0.749 121.125 120.400 -0.041 0.000 2.128 192 K HA 0.117 4.434 4.320 -0.004 0.000 0.202 192 K C 1.199 177.767 176.600 -0.053 0.000 1.050 192 K CA 0.732 56.996 56.287 -0.038 0.000 0.966 192 K CB -0.477 32.005 32.500 -0.030 0.000 0.759 192 K HN 0.605 nan 8.250 nan 0.000 0.454 193 S N 4.074 119.729 115.700 -0.075 0.000 3.074 193 S HA -0.014 4.453 4.470 -0.004 0.000 0.359 193 S C -2.511 172.046 174.600 -0.071 0.000 1.207 193 S CA -0.928 57.211 58.200 -0.102 0.000 1.061 193 S CB -0.803 62.353 63.200 -0.073 0.000 0.769 193 S HN 0.024 nan 8.310 nan 0.000 0.512 194 P HA 0.027 nan 4.420 nan 0.000 0.256 194 P C 0.687 177.967 177.300 -0.034 0.000 1.173 194 P CA -0.141 62.943 63.100 -0.027 0.000 0.768 194 P CB 0.263 31.936 31.700 -0.044 0.000 0.758 195 K N 3.229 123.659 120.400 0.051 0.000 2.515 195 K HA -0.185 4.133 4.320 -0.004 0.000 0.196 195 K C 1.332 178.026 176.600 0.157 0.000 1.038 195 K CA 1.152 57.485 56.287 0.077 0.000 0.967 195 K CB -0.776 31.741 32.500 0.028 0.000 0.780 195 K HN 0.457 nan 8.250 nan 0.000 0.483 196 Y N 0.843 121.203 120.300 0.100 0.000 2.516 196 Y HA 0.119 4.667 4.550 -0.004 0.000 0.291 196 Y C 1.452 177.402 175.900 0.082 0.000 1.131 196 Y CA -0.066 58.078 58.100 0.074 0.000 1.281 196 Y CB -0.396 38.080 38.460 0.027 0.000 1.013 196 Y HN 0.177 nan 8.280 nan 0.000 0.554 197 I N -3.545 116.754 120.570 -0.452 0.000 3.812 197 I HA 0.175 4.342 4.170 -0.004 0.000 0.320 197 I C 0.231 176.247 176.117 -0.169 0.000 1.276 197 I CA 0.310 61.385 61.300 -0.375 0.000 1.164 197 I CB -0.512 37.133 38.000 -0.593 0.000 1.009 197 I HN 0.040 nan 8.210 nan 0.000 0.431 198 Y N 1.179 121.495 120.300 0.027 0.000 2.453 198 Y HA 0.393 4.940 4.550 -0.004 0.000 0.247 198 Y C 0.405 176.363 175.900 0.097 0.000 1.124 198 Y CA -0.498 57.684 58.100 0.135 0.000 1.243 198 Y CB 0.489 39.007 38.460 0.096 0.000 1.213 198 Y HN 0.198 nan 8.280 nan 0.000 0.523 199 E N 1.459 121.774 120.200 0.191 0.000 2.174 199 E HA 0.234 4.582 4.350 -0.004 0.000 0.282 199 E C -0.345 176.299 176.600 0.074 0.000 0.992 199 E CA -0.579 55.895 56.400 0.124 0.000 0.803 199 E CB 1.837 31.606 29.700 0.114 0.000 1.090 199 E HN 0.172 nan 8.360 nan 0.000 0.396 200 I N 1.805 122.399 120.570 0.040 0.000 3.045 200 I HA -0.006 4.161 4.170 -0.004 0.000 0.288 200 I C 1.125 177.229 176.117 -0.021 0.000 1.238 200 I CA 1.310 62.607 61.300 -0.004 0.000 1.396 200 I CB 0.289 38.274 38.000 -0.026 0.000 1.355 200 I HN 0.845 nan 8.210 nan 0.000 0.601 201 G N 4.541 113.306 108.800 -0.059 0.000 2.179 201 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.257 201 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.257 201 G C 0.402 175.275 174.900 -0.046 0.000 1.010 201 G CA 0.804 45.859 45.100 -0.075 0.000 0.736 201 G HN 0.877 nan 8.290 nan 0.000 0.513 202 N N -0.493 118.199 118.700 -0.013 0.000 2.205 202 N HA 0.383 5.121 4.740 -0.004 0.000 0.201 202 N C 1.859 177.367 175.510 -0.002 0.000 1.128 202 N CA 0.635 53.701 53.050 0.027 0.000 0.867 202 N CB 0.257 38.819 38.487 0.125 0.000 0.996 202 N HN 1.052 nan 8.380 nan 0.000 0.503 203 G N 0.471 109.240 108.800 -0.052 0.000 2.284 203 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.230 203 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.230 203 G C -0.012 174.825 174.900 -0.105 0.000 1.021 203 G CA -0.130 44.903 45.100 -0.112 0.000 0.619 203 G HN 0.146 nan 8.290 nan 0.000 0.510 204 V N 2.720 122.617 119.914 -0.029 0.000 2.384 204 V HA 0.678 4.795 4.120 -0.004 0.000 0.287 204 V C -0.143 175.988 176.094 0.061 0.000 1.020 204 V CA 0.394 62.700 62.300 0.011 0.000 0.850 204 V CB 1.530 33.365 31.823 0.020 0.000 0.987 204 V HN 0.816 nan 8.190 nan 0.000 0.436 205 D N 3.179 123.629 120.400 0.083 0.000 2.738 205 D HA 0.125 4.762 4.640 -0.004 0.000 0.308 205 D C 0.403 176.681 176.300 -0.037 0.000 1.311 205 D CA -0.748 53.239 54.000 -0.022 0.000 0.799 205 D CB 0.934 41.661 40.800 -0.122 0.000 1.332 205 D HN 0.271 nan 8.370 nan 0.000 0.441 206 L N 0.188 121.205 121.223 -0.342 0.000 2.081 206 L HA -0.054 4.284 4.340 -0.004 0.000 0.212 206 L C 1.282 178.051 176.870 -0.168 0.000 1.080 206 L CA 1.895 56.617 54.840 -0.196 0.000 0.754 206 L CB -0.421 41.450 42.059 -0.314 0.000 0.893 206 L HN 0.466 nan 8.230 nan 0.000 0.433 207 V N -1.244 118.563 119.914 -0.178 0.000 2.341 207 V HA -0.153 3.965 4.120 -0.004 0.000 0.240 207 V C 2.414 178.520 176.094 0.021 0.000 1.035 207 V CA 1.857 64.029 62.300 -0.212 0.000 1.033 207 V CB -0.545 30.997 31.823 -0.469 0.000 0.678 207 V HN 0.480 nan 8.190 nan 0.000 0.464 208 T N -0.112 114.494 114.554 0.086 0.000 2.684 208 T HA -0.178 4.169 4.350 -0.004 0.000 0.267 208 T C 1.821 176.665 174.700 0.240 0.000 1.036 208 T CA 2.348 64.541 62.100 0.155 0.000 1.148 208 T CB -0.196 68.721 68.868 0.081 0.000 0.863 208 T HN 0.533 nan 8.240 nan 0.000 0.436 209 T N 1.024 115.701 114.554 0.204 0.000 2.896 209 T HA 0.003 4.350 4.350 -0.004 0.000 0.238 209 T C 2.270 177.159 174.700 0.315 0.000 1.045 209 T CA 1.183 63.498 62.100 0.358 0.000 1.248 209 T CB -0.855 68.182 68.868 0.281 0.000 0.955 209 T HN 0.262 nan 8.240 nan 0.000 0.416 210 T N 2.629 117.343 114.554 0.267 0.000 2.516 210 T HA -0.171 4.176 4.350 -0.004 0.000 0.261 210 T C 1.641 176.314 174.700 -0.044 0.000 1.130 210 T CA 2.097 64.298 62.100 0.168 0.000 1.193 210 T CB -0.793 68.085 68.868 0.015 0.000 0.864 210 T HN 0.362 nan 8.240 nan 0.000 0.410 211 F N 2.009 121.630 119.950 -0.548 0.000 2.154 211 F HA -0.056 4.468 4.527 -0.005 0.000 0.301 211 F C 2.267 177.801 175.800 -0.443 0.000 1.087 211 F CA 1.429 58.853 58.000 -0.959 0.000 1.274 211 F CB -0.966 37.262 39.000 -1.287 0.000 1.009 211 F HN 0.179 nan 8.300 nan 0.000 0.485 212 G N 0.145 108.674 108.800 -0.451 0.000 2.514 212 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.217 212 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.217 212 G C 1.606 176.115 174.900 -0.651 0.000 1.198 212 G CA 1.256 46.038 45.100 -0.530 0.000 0.780 212 G HN 0.475 nan 8.290 nan 0.000 0.565 213 H N 0.343 119.142 119.070 -0.452 0.000 2.265 213 H HA -0.100 4.453 4.556 -0.004 0.000 0.293 213 H C 2.999 178.151 175.328 -0.293 0.000 1.089 213 H CA 1.990 57.806 56.048 -0.387 0.000 1.244 213 H CB -0.852 28.829 29.762 -0.136 0.000 1.355 213 H HN 0.269 nan 8.280 nan 0.000 0.485 214 T N 1.224 115.737 114.554 -0.068 0.000 2.622 214 T HA -0.143 4.204 4.350 -0.004 0.000 0.266 214 T C 2.200 176.807 174.700 -0.155 0.000 1.047 214 T CA 1.339 63.420 62.100 -0.033 0.000 1.159 214 T CB -0.487 68.488 68.868 0.178 0.000 0.863 214 T HN 0.088 nan 8.240 nan 0.000 0.422 215 I N 1.601 121.908 120.570 -0.438 0.000 2.335 215 I HA -0.139 4.028 4.170 -0.004 0.000 0.251 215 I C 2.046 178.009 176.117 -0.256 0.000 1.129 215 I CA 1.232 62.253 61.300 -0.465 0.000 1.402 215 I CB -0.434 36.866 38.000 -1.167 0.000 1.069 215 I HN 0.229 nan 8.210 nan 0.000 0.424 216 D N 0.348 120.560 120.400 -0.313 0.000 2.117 216 D HA -0.211 4.427 4.640 -0.004 0.000 0.197 216 D C 2.187 178.458 176.300 -0.049 0.000 0.987 216 D CA 2.165 56.056 54.000 -0.182 0.000 0.829 216 D CB -0.257 40.355 40.800 -0.313 0.000 0.961 216 D HN 0.524 nan 8.370 nan 0.000 0.460 217 I N -1.116 119.423 120.570 -0.052 0.000 2.252 217 I HA -0.110 4.058 4.170 -0.004 0.000 0.245 217 I C 2.425 178.564 176.117 0.037 0.000 1.102 217 I CA 0.682 62.001 61.300 0.032 0.000 1.385 217 I CB -0.800 37.216 38.000 0.027 0.000 1.064 217 I HN 0.067 nan 8.210 nan 0.000 0.414 218 L N 1.237 122.463 121.223 0.005 0.000 2.043 218 L HA -0.273 4.065 4.340 -0.004 0.000 0.212 218 L C 2.668 179.503 176.870 -0.059 0.000 1.075 218 L CA 2.009 56.849 54.840 -0.001 0.000 0.752 218 L CB -0.701 41.394 42.059 0.059 0.000 0.891 218 L HN 0.307 nan 8.230 nan 0.000 0.432 219 Q N -1.929 117.855 119.800 -0.027 0.000 1.990 219 Q HA -0.257 4.080 4.340 -0.004 0.000 0.200 219 Q C 2.211 178.030 176.000 -0.303 0.000 0.980 219 Q CA 2.041 57.762 55.803 -0.136 0.000 0.832 219 Q CB -0.506 28.279 28.738 0.077 0.000 0.897 219 Q HN 0.646 nan 8.270 nan 0.000 0.427 220 Y N 0.537 120.713 120.300 -0.208 0.000 2.315 220 Y HA -0.220 4.327 4.550 -0.005 0.000 0.288 220 Y C 1.857 177.588 175.900 -0.281 0.000 1.154 220 Y CA 1.380 59.364 58.100 -0.194 0.000 1.229 220 Y CB 0.100 38.518 38.460 -0.071 0.000 0.980 220 Y HN 0.098 nan 8.280 nan 0.000 0.540 221 M N -1.207 118.266 119.600 -0.212 0.000 2.248 221 M HA -0.092 4.385 4.480 -0.004 0.000 0.265 221 M C 2.056 178.155 176.300 -0.335 0.000 1.079 221 M CA 1.831 56.985 55.300 -0.244 0.000 1.150 221 M CB -0.298 32.252 32.600 -0.084 0.000 1.366 221 M HN 0.347 nan 8.290 nan 0.000 0.433 222 T N -3.058 111.280 114.554 -0.359 0.000 3.100 222 T HA 0.108 4.455 4.350 -0.004 0.000 0.253 222 T C 0.668 175.044 174.700 -0.540 0.000 1.118 222 T CA 0.405 62.288 62.100 -0.361 0.000 1.058 222 T CB -0.188 68.501 68.868 -0.299 0.000 0.953 222 T HN 0.296 nan 8.240 nan 0.000 0.515 223 S N 0.437 115.599 115.700 -0.896 0.000 3.711 223 S HA -0.090 4.377 4.470 -0.004 0.000 0.374 223 S C -0.029 173.712 174.600 -1.432 0.000 0.969 223 S CA 0.612 57.939 58.200 -1.454 0.000 1.198 223 S CB -1.966 60.864 63.200 -0.617 0.000 0.903 223 S HN 1.114 nan 8.310 nan 0.000 0.493 224 S N -0.006 114.802 115.700 -1.485 0.000 2.563 224 S HA 0.612 5.079 4.470 -0.004 0.000 0.279 224 S C -0.643 173.714 174.600 -0.406 0.000 1.155 224 S CA -0.754 57.067 58.200 -0.632 0.000 0.928 224 S CB 0.904 63.880 63.200 -0.372 0.000 1.107 224 S HN 0.329 nan 8.310 nan 0.000 0.462 225 Y N 2.335 122.727 120.300 0.153 0.000 2.295 225 Y HA 0.503 5.050 4.550 -0.004 0.000 0.331 225 Y C 0.622 176.571 175.900 0.082 0.000 1.311 225 Y CA -0.620 57.588 58.100 0.180 0.000 1.430 225 Y CB 0.537 39.140 38.460 0.238 0.000 1.339 225 Y HN 0.602 nan 8.280 nan 0.000 0.552 226 F N -0.246 119.879 119.950 0.292 0.000 2.403 226 F HA 0.110 4.634 4.527 -0.005 0.000 0.320 226 F C 1.216 177.117 175.800 0.169 0.000 1.176 226 F CA 0.553 58.677 58.000 0.207 0.000 1.206 226 F CB 1.248 40.392 39.000 0.241 0.000 1.235 226 F HN 0.472 nan 8.300 nan 0.000 0.565 227 S N 0.776 116.668 115.700 0.320 0.000 3.036 227 S HA 0.388 4.855 4.470 -0.004 0.000 0.194 227 S C 0.231 174.950 174.600 0.197 0.000 0.797 227 S CA -0.160 58.163 58.200 0.205 0.000 0.822 227 S CB 0.246 63.519 63.200 0.122 0.000 0.810 227 S HN 0.523 nan 8.310 nan 0.000 0.629 228 R N 1.547 122.155 120.500 0.179 0.000 2.393 228 R HA 0.596 4.933 4.340 -0.004 0.000 0.315 228 R C -0.580 175.789 176.300 0.115 0.000 0.952 228 R CA -0.325 55.847 56.100 0.121 0.000 0.842 228 R CB 1.596 31.938 30.300 0.069 0.000 1.163 228 R HN 0.579 nan 8.270 nan 0.000 0.450 229 I N -0.319 120.281 120.570 0.049 0.000 2.785 229 I HA 0.563 4.731 4.170 -0.004 0.000 0.302 229 I C -1.239 174.787 176.117 -0.151 0.000 1.069 229 I CA -0.811 60.423 61.300 -0.111 0.000 1.045 229 I CB 2.675 40.637 38.000 -0.064 0.000 1.236 229 I HN 0.531 nan 8.210 nan 0.000 0.429 230 N N 4.074 122.597 118.700 -0.295 0.000 2.478 230 N HA 0.626 5.364 4.740 -0.004 0.000 0.291 230 N C -1.704 173.675 175.510 -0.219 0.000 1.090 230 N CA -0.217 52.722 53.050 -0.184 0.000 0.911 230 N CB 2.446 40.859 38.487 -0.123 0.000 1.546 230 N HN 0.993 nan 8.380 nan 0.000 0.500 231 A N 3.226 125.983 122.820 -0.104 0.000 2.313 231 A HA 0.877 5.194 4.320 -0.004 0.000 0.323 231 A C -0.638 176.922 177.584 -0.040 0.000 1.133 231 A CA -0.565 51.440 52.037 -0.053 0.000 0.847 231 A CB 1.336 20.319 19.000 -0.028 0.000 1.308 231 A HN 0.672 nan 8.150 nan 0.000 0.475 232 M N 0.969 120.569 119.600 -0.001 0.000 2.324 232 M HA 0.399 4.877 4.480 -0.004 0.000 0.288 232 M C -1.617 174.671 176.300 -0.021 0.000 1.097 232 M CA -0.462 54.818 55.300 -0.034 0.000 0.928 232 M CB 2.199 34.854 32.600 0.091 0.000 1.648 232 M HN 0.352 nan 8.290 nan 0.000 0.460 233 V N 3.008 122.793 119.914 -0.214 0.000 2.555 233 V HA 0.631 4.749 4.120 -0.004 0.000 0.302 233 V C -1.186 174.758 176.094 -0.250 0.000 1.038 233 V CA -0.490 61.752 62.300 -0.096 0.000 0.887 233 V CB 2.055 33.836 31.823 -0.070 0.000 0.991 233 V HN 0.629 nan 8.190 nan 0.000 0.434 234 F N 2.562 122.521 119.950 0.015 0.000 2.540 234 F HA 0.537 5.062 4.527 -0.004 0.000 0.317 234 F C 0.310 176.122 175.800 0.019 0.000 1.104 234 F CA -0.718 57.300 58.000 0.031 0.000 0.913 234 F CB 1.889 40.929 39.000 0.066 0.000 1.170 234 F HN 0.360 nan 8.300 nan 0.000 0.450 235 N N 2.375 121.175 118.700 0.168 0.000 2.746 235 N HA 0.238 4.975 4.740 -0.004 0.000 0.250 235 N C -0.532 175.044 175.510 0.110 0.000 1.146 235 N CA -0.012 53.105 53.050 0.111 0.000 0.828 235 N CB 0.510 39.034 38.487 0.061 0.000 1.158 235 N HN 0.739 nan 8.380 nan 0.000 0.519 236 N N 1.092 119.862 118.700 0.116 0.000 2.322 236 N HA 0.231 4.969 4.740 -0.004 0.000 0.181 236 N C -0.309 175.229 175.510 0.047 0.000 1.088 236 N CA 0.294 53.401 53.050 0.096 0.000 0.885 236 N CB 0.771 39.323 38.487 0.108 0.000 1.013 236 N HN 0.363 nan 8.380 nan 0.000 0.472 237 I N 1.115 121.675 120.570 -0.016 0.000 2.578 237 I HA 0.236 4.403 4.170 -0.004 0.000 0.284 237 I C -1.986 174.142 176.117 0.018 0.000 1.156 237 I CA -1.784 59.479 61.300 -0.062 0.000 1.165 237 I CB 1.337 39.159 38.000 -0.297 0.000 1.567 237 I HN -0.138 nan 8.210 nan 0.000 0.546 238 P HA -0.042 nan 4.420 nan 0.000 0.223 238 P C -0.078 177.258 177.300 0.059 0.000 1.151 238 P CA 1.022 64.155 63.100 0.055 0.000 0.787 238 P CB 0.333 32.064 31.700 0.051 0.000 0.788 239 E N -0.466 119.770 120.200 0.060 0.000 2.218 239 E HA 0.262 4.609 4.350 -0.004 0.000 0.263 239 E C -0.479 176.162 176.600 0.069 0.000 0.879 239 E CA -0.534 55.901 56.400 0.059 0.000 0.762 239 E CB 1.511 31.243 29.700 0.054 0.000 1.166 239 E HN 0.110 nan 8.360 nan 0.000 0.415 240 Q N 1.452 121.287 119.800 0.057 0.000 2.260 240 Q HA 0.245 4.583 4.340 -0.004 0.000 0.238 240 Q C -0.588 175.441 176.000 0.049 0.000 0.948 240 Q CA -0.453 55.389 55.803 0.064 0.000 0.895 240 Q CB 1.344 30.108 28.738 0.043 0.000 1.218 240 Q HN 0.343 nan 8.270 nan 0.000 0.470 241 E N 1.161 121.403 120.200 0.071 0.000 2.197 241 E HA 0.244 4.592 4.350 -0.004 0.000 0.281 241 E C -1.144 175.470 176.600 0.024 0.000 0.995 241 E CA -0.327 56.103 56.400 0.050 0.000 0.808 241 E CB 0.701 30.442 29.700 0.069 0.000 1.093 241 E HN 0.403 nan 8.360 nan 0.000 0.394 242 L N 5.029 126.254 121.223 0.002 0.000 2.456 242 L HA 0.230 4.567 4.340 -0.004 0.000 0.272 242 L C -0.091 176.783 176.870 0.007 0.000 1.189 242 L CA -0.223 54.610 54.840 -0.012 0.000 0.846 242 L CB -0.052 41.994 42.059 -0.021 0.000 1.111 242 L HN 0.569 nan 8.230 nan 0.000 0.475 243 I N -1.188 119.387 120.570 0.008 0.000 3.074 243 I HA 0.534 4.702 4.170 -0.004 0.000 0.310 243 I C -0.437 175.687 176.117 0.012 0.000 1.153 243 I CA -0.912 60.398 61.300 0.018 0.000 0.993 243 I CB 1.424 39.444 38.000 0.034 0.000 1.237 243 I HN 0.503 nan 8.210 nan 0.000 0.443 244 D N 1.695 122.104 120.400 0.015 0.000 2.475 244 D HA 0.218 4.856 4.640 -0.004 0.000 0.286 244 D C 0.612 176.923 176.300 0.018 0.000 1.205 244 D CA 0.083 54.090 54.000 0.012 0.000 1.092 244 D CB 0.259 41.065 40.800 0.009 0.000 1.147 244 D HN 0.569 nan 8.370 nan 0.000 0.575 245 E N -0.076 120.133 120.200 0.016 0.000 2.028 245 E HA -0.108 4.239 4.350 -0.004 0.000 0.191 245 E C 2.222 178.836 176.600 0.025 0.000 0.988 245 E CA 0.951 57.363 56.400 0.020 0.000 0.799 245 E CB -0.386 29.323 29.700 0.015 0.000 0.755 245 E HN 0.369 nan 8.360 nan 0.000 0.447 246 R N -0.427 120.085 120.500 0.020 0.000 2.096 246 R HA -0.092 4.245 4.340 -0.004 0.000 0.240 246 R C 1.308 177.624 176.300 0.026 0.000 1.139 246 R CA 1.522 57.635 56.100 0.021 0.000 0.952 246 R CB -0.203 30.107 30.300 0.017 0.000 0.854 246 R HN 0.359 nan 8.270 nan 0.000 0.436 247 G N -0.467 108.349 108.800 0.027 0.000 2.330 247 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.125 247 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.125 247 G C -0.992 173.925 174.900 0.028 0.000 1.060 247 G CA -0.757 44.362 45.100 0.033 0.000 0.743 247 G HN 0.222 nan 8.290 nan 0.000 0.480 248 N N 0.494 119.208 118.700 0.023 0.000 2.362 248 N HA 0.376 5.113 4.740 -0.004 0.000 0.298 248 N C 0.002 175.524 175.510 0.019 0.000 1.048 248 N CA -0.765 52.296 53.050 0.020 0.000 0.858 248 N CB 1.449 39.945 38.487 0.015 0.000 1.218 248 N HN 0.206 nan 8.380 nan 0.000 0.488 249 R N 1.843 122.355 120.500 0.020 0.000 2.351 249 R HA 0.113 4.450 4.340 -0.004 0.000 0.318 249 R C 0.735 177.043 176.300 0.014 0.000 1.055 249 R CA -0.418 55.694 56.100 0.020 0.000 0.968 249 R CB 0.573 30.887 30.300 0.023 0.000 0.974 249 R HN 0.375 nan 8.270 nan 0.000 0.439 250 L N 2.674 123.903 121.223 0.011 0.000 2.737 250 L HA 0.054 4.391 4.340 -0.004 0.000 0.246 250 L C 1.059 177.934 176.870 0.007 0.000 1.153 250 L CA 0.650 55.494 54.840 0.007 0.000 0.920 250 L CB -1.583 40.478 42.059 0.003 0.000 1.090 250 L HN 1.014 nan 8.230 nan 0.000 0.430 251 G N 1.647 110.453 108.800 0.011 0.000 2.334 251 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.279 251 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.279 251 G C 0.126 175.032 174.900 0.010 0.000 0.918 251 G CA 0.770 45.877 45.100 0.012 0.000 1.314 251 G HN 0.588 nan 8.290 nan 0.000 0.463 252 Q N -0.356 119.450 119.800 0.010 0.000 2.597 252 Q HA 0.363 4.700 4.340 -0.004 0.000 0.227 252 Q C -0.153 175.850 176.000 0.005 0.000 0.803 252 Q CA -0.513 55.294 55.803 0.006 0.000 1.030 252 Q CB 0.720 29.458 28.738 0.001 0.000 1.559 252 Q HN 0.614 nan 8.270 nan 0.000 0.481 253 R N 1.135 121.641 120.500 0.010 0.000 2.573 253 R HA 0.868 5.205 4.340 -0.004 0.000 0.272 253 R C -0.356 175.945 176.300 0.001 0.000 1.009 253 R CA -0.700 55.407 56.100 0.012 0.000 1.059 253 R CB 1.582 31.898 30.300 0.027 0.000 1.112 253 R HN 0.469 nan 8.270 nan 0.000 0.517 254 V N -1.317 118.594 119.914 -0.005 0.000 2.925 254 V HA 0.512 4.630 4.120 -0.004 0.000 0.311 254 V C -2.725 173.368 176.094 -0.001 0.000 1.104 254 V CA -2.953 59.336 62.300 -0.018 0.000 0.954 254 V CB 1.939 33.725 31.823 -0.061 0.000 1.022 254 V HN 0.612 nan 8.190 nan 0.000 0.427 255 P HA 0.414 nan 4.420 nan 0.000 0.280 255 P C -1.144 176.192 177.300 0.061 0.000 1.244 255 P CA -0.267 62.854 63.100 0.035 0.000 0.784 255 P CB 0.718 32.438 31.700 0.033 0.000 0.913 256 K N 1.712 122.168 120.400 0.093 0.000 2.559 256 K HA 0.285 4.602 4.320 -0.004 0.000 0.249 256 K C 0.181 176.855 176.600 0.123 0.000 0.958 256 K CA -0.328 56.056 56.287 0.162 0.000 0.901 256 K CB 0.610 33.252 32.500 0.238 0.000 1.124 256 K HN 0.412 nan 8.250 nan 0.000 0.437 257 T N -0.576 114.044 114.554 0.109 0.000 3.235 257 T HA 0.160 4.508 4.350 -0.004 0.000 0.251 257 T C 0.376 175.105 174.700 0.047 0.000 1.060 257 T CA -0.300 61.839 62.100 0.064 0.000 0.949 257 T CB -0.034 68.863 68.868 0.047 0.000 1.020 257 T HN 0.126 nan 8.240 nan 0.000 0.564 258 V N 2.453 122.402 119.914 0.059 0.000 2.667 258 V HA 0.461 4.578 4.120 -0.004 0.000 0.308 258 V C -2.415 173.637 176.094 -0.071 0.000 1.048 258 V CA -2.626 59.659 62.300 -0.024 0.000 0.928 258 V CB 2.178 33.964 31.823 -0.061 0.000 1.004 258 V HN 0.145 nan 8.190 nan 0.000 0.444 259 P HA 0.117 nan 4.420 nan 0.000 0.265 259 P C -0.578 176.635 177.300 -0.144 0.000 1.193 259 P CA 0.179 63.230 63.100 -0.081 0.000 0.765 259 P CB 0.327 31.983 31.700 -0.075 0.000 0.823 260 D N -0.312 120.095 120.400 0.012 0.000 2.469 260 D HA 0.141 4.779 4.640 -0.004 0.000 0.215 260 D C -0.256 176.129 176.300 0.141 0.000 1.154 260 D CA -0.015 54.020 54.000 0.058 0.000 0.832 260 D CB -0.143 40.693 40.800 0.060 0.000 1.008 260 D HN 0.398 nan 8.370 nan 0.000 0.506 261 H N -0.935 118.163 119.070 0.047 0.000 3.121 261 H HA 0.447 5.000 4.556 -0.005 0.000 0.337 261 H C -2.325 173.080 175.328 0.128 0.000 1.198 261 H CA -1.063 54.999 56.048 0.022 0.000 1.274 261 H CB 1.574 31.233 29.762 -0.172 0.000 1.954 261 H HN 0.030 nan 8.280 nan 0.000 0.531 262 L N 4.966 126.115 121.223 -0.123 0.000 2.442 262 L HA 0.442 4.779 4.340 -0.004 0.000 0.261 262 L C -1.899 175.014 176.870 0.073 0.000 1.000 262 L CA -0.627 54.214 54.840 0.002 0.000 0.882 262 L CB 0.589 42.496 42.059 -0.252 0.000 1.207 262 L HN 0.453 nan 8.230 nan 0.000 0.443 263 L N 4.920 126.308 121.223 0.275 0.000 2.410 263 L HA 0.437 4.775 4.340 -0.004 0.000 0.273 263 L C -0.185 176.789 176.870 0.172 0.000 1.152 263 L CA 0.783 55.763 54.840 0.233 0.000 0.855 263 L CB 0.520 42.755 42.059 0.294 0.000 1.129 263 L HN 0.688 nan 8.230 nan 0.000 0.463 264 F N 2.747 122.692 119.950 -0.009 0.000 2.691 264 F HA 0.741 5.265 4.527 -0.005 0.000 0.334 264 F C -0.691 175.120 175.800 0.018 0.000 1.107 264 F CA -0.432 57.525 58.000 -0.072 0.000 0.991 264 F CB 1.553 40.443 39.000 -0.183 0.000 1.400 264 F HN 0.504 nan 8.300 nan 0.000 0.503 265 Q N 1.425 120.459 119.800 -1.277 0.000 2.837 265 Q HA 0.504 4.841 4.340 -0.004 0.000 0.239 265 Q C -1.412 174.142 176.000 -0.742 0.000 1.001 265 Q CA -0.037 55.381 55.803 -0.640 0.000 0.960 265 Q CB 1.436 30.002 28.738 -0.286 0.000 1.923 265 Q HN 1.401 nan 8.270 nan 0.000 0.471 266 G N 0.597 109.266 108.800 -0.218 0.000 2.336 266 G HA2 0.458 4.416 3.960 -0.004 0.000 0.286 266 G HA3 0.458 4.416 3.960 -0.004 0.000 0.286 266 G C -1.350 173.664 174.900 0.190 0.000 1.269 266 G CA 0.074 45.176 45.100 0.003 0.000 0.873 266 G HN 0.918 nan 8.290 nan 0.000 0.494 267 T N -1.557 113.140 114.554 0.239 0.000 2.893 267 T HA 0.748 5.096 4.350 -0.004 0.000 0.291 267 T C -0.301 174.381 174.700 -0.030 0.000 1.028 267 T CA -0.691 61.465 62.100 0.094 0.000 0.995 267 T CB 1.762 70.664 68.868 0.057 0.000 1.051 267 T HN 0.602 nan 8.240 nan 0.000 0.470 268 L N 3.059 124.168 121.223 -0.190 0.000 2.375 268 L HA 0.320 4.657 4.340 -0.004 0.000 0.271 268 L C 1.323 178.117 176.870 -0.126 0.000 1.107 268 L CA -0.981 53.668 54.840 -0.320 0.000 0.806 268 L CB 1.117 42.973 42.059 -0.338 0.000 1.146 268 L HN 0.650 nan 8.230 nan 0.000 0.447 269 L N 2.467 123.642 121.223 -0.080 0.000 2.012 269 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 269 L C 0.754 177.612 176.870 -0.020 0.000 1.073 269 L CA 1.546 56.389 54.840 0.004 0.000 0.748 269 L CB -0.548 41.554 42.059 0.072 0.000 0.891 269 L HN 0.598 nan 8.230 nan 0.000 0.431 270 N N 0.000 118.662 118.700 -0.063 0.000 2.416 270 N HA 0.372 5.109 4.740 -0.004 0.000 0.265 270 N C 0.857 176.330 175.510 -0.062 0.000 1.195 270 N CA 0.918 53.930 53.050 -0.062 0.000 0.943 270 N CB 0.350 38.778 38.487 -0.098 0.000 1.115 270 N HN 0.376 nan 8.380 nan 0.000 0.481 271 G N 2.930 111.709 108.800 -0.035 0.000 2.155 271 G HA2 -0.411 3.547 3.960 -0.004 0.000 0.257 271 G HA3 -0.411 3.547 3.960 -0.004 0.000 0.257 271 G C 0.336 175.221 174.900 -0.025 0.000 0.983 271 G CA 0.252 45.335 45.100 -0.028 0.000 0.676 271 G HN 1.006 nan 8.290 nan 0.000 0.528 272 N N -1.737 116.948 118.700 -0.024 0.000 2.725 272 N HA -0.195 4.543 4.740 -0.004 0.000 0.251 272 N C 0.158 175.657 175.510 -0.019 0.000 1.031 272 N CA 0.391 53.434 53.050 -0.013 0.000 0.720 272 N CB -0.785 37.702 38.487 0.001 0.000 0.930 272 N HN 0.570 nan 8.380 nan 0.000 0.543 273 V N 2.057 121.943 119.914 -0.045 0.000 2.415 273 V HA 0.200 4.318 4.120 -0.004 0.000 0.267 273 V C -1.730 174.353 176.094 -0.019 0.000 1.042 273 V CA -0.806 61.468 62.300 -0.043 0.000 1.000 273 V CB 1.047 32.821 31.823 -0.082 0.000 1.015 273 V HN 0.212 nan 8.190 nan 0.000 0.478 274 P HA 0.091 nan 4.420 nan 0.000 0.263 274 P C -0.673 176.657 177.300 0.051 0.000 1.195 274 P CA 0.340 63.459 63.100 0.032 0.000 0.762 274 P CB 0.512 32.231 31.700 0.032 0.000 0.799 275 V N 3.418 123.391 119.914 0.099 0.000 2.525 275 V HA 0.376 4.493 4.120 -0.004 0.000 0.299 275 V C 0.141 176.332 176.094 0.162 0.000 1.034 275 V CA -0.348 62.051 62.300 0.164 0.000 0.863 275 V CB 1.920 33.948 31.823 0.342 0.000 0.999 275 V HN 0.477 nan 8.190 nan 0.000 0.423 276 S N 3.358 119.139 115.700 0.136 0.000 2.651 276 S HA 0.797 5.264 4.470 -0.004 0.000 0.291 276 S C -0.538 174.180 174.600 0.197 0.000 1.141 276 S CA -0.183 58.090 58.200 0.122 0.000 1.027 276 S CB 1.376 64.620 63.200 0.073 0.000 1.043 276 S HN 0.860 nan 8.310 nan 0.000 0.530 277 C N 0.918 120.344 119.300 0.210 0.000 3.332 277 C HA 0.925 5.382 4.460 -0.004 0.000 0.329 277 C C -0.709 174.383 174.990 0.169 0.000 1.434 277 C CA -0.380 58.797 59.018 0.265 0.000 1.314 277 C CB 1.632 29.717 27.740 0.574 0.000 1.664 277 C HN 0.889 nan 8.230 nan 0.000 0.457 278 S N 0.253 116.018 115.700 0.108 0.000 2.669 278 S HA 0.612 5.079 4.470 -0.004 0.000 0.304 278 S C -2.194 172.263 174.600 -0.239 0.000 1.021 278 S CA -0.351 57.853 58.200 0.007 0.000 0.854 278 S CB 0.406 63.607 63.200 0.002 0.000 1.048 278 S HN 0.516 nan 8.310 nan 0.000 0.452 279 F N 3.234 122.955 119.950 -0.382 0.000 2.828 279 F HA 0.434 4.960 4.527 -0.003 0.000 0.355 279 F C 0.163 175.599 175.800 -0.607 0.000 1.200 279 F CA -0.574 57.202 58.000 -0.374 0.000 1.062 279 F CB 1.679 40.526 39.000 -0.255 0.000 1.351 279 F HN 0.469 nan 8.300 nan 0.000 0.504 280 K N 1.617 121.886 120.400 -0.219 0.000 2.412 280 K HA 0.201 4.518 4.320 -0.004 0.000 0.281 280 K C 1.342 177.956 176.600 0.024 0.000 1.027 280 K CA 0.453 56.724 56.287 -0.027 0.000 0.989 280 K CB 1.052 33.582 32.500 0.050 0.000 0.935 280 K HN 0.873 nan 8.250 nan 0.000 0.475 281 G N 2.836 111.701 108.800 0.107 0.000 2.529 281 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 281 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 281 G C 0.663 175.659 174.900 0.160 0.000 1.177 281 G CA 1.196 46.389 45.100 0.155 0.000 0.773 281 G HN 0.834 nan 8.290 nan 0.000 0.573 282 G N -1.399 107.461 108.800 0.100 0.000 2.565 282 G HA2 0.387 4.344 3.960 -0.004 0.000 0.142 282 G HA3 0.387 4.344 3.960 -0.004 0.000 0.142 282 G C -0.913 174.029 174.900 0.069 0.000 1.181 282 G CA -0.561 44.566 45.100 0.044 0.000 1.066 282 G HN 0.287 nan 8.290 nan 0.000 0.530 283 K N 1.126 121.580 120.400 0.089 0.000 2.180 283 K HA 0.388 4.705 4.320 -0.004 0.000 0.251 283 K C -2.335 174.379 176.600 0.190 0.000 1.014 283 K CA -1.001 55.353 56.287 0.111 0.000 0.913 283 K CB 0.594 33.158 32.500 0.108 0.000 1.008 283 K HN 0.106 nan 8.250 nan 0.000 0.490 284 P HA -0.035 nan 4.420 nan 0.000 0.271 284 P C -0.219 177.126 177.300 0.076 0.000 1.216 284 P CA -0.241 62.918 63.100 0.097 0.000 0.776 284 P CB 0.590 32.334 31.700 0.073 0.000 0.881 285 T N 1.027 115.610 114.554 0.047 0.000 2.734 285 T HA 0.104 4.451 4.350 -0.004 0.000 0.314 285 T C 0.182 174.902 174.700 0.034 0.000 1.057 285 T CA -0.351 61.765 62.100 0.026 0.000 1.047 285 T CB 0.112 68.984 68.868 0.007 0.000 0.991 285 T HN 0.201 nan 8.240 nan 0.000 0.540 286 K N 1.854 122.268 120.400 0.024 0.000 2.297 286 K HA 0.204 4.521 4.320 -0.004 0.000 0.286 286 K C 1.026 177.649 176.600 0.038 0.000 1.053 286 K CA -0.781 55.534 56.287 0.046 0.000 0.940 286 K CB 0.750 33.270 32.500 0.035 0.000 1.019 286 K HN 0.494 nan 8.250 nan 0.000 0.475 287 K N 2.081 122.533 120.400 0.086 0.000 2.352 287 K HA 0.063 4.381 4.320 -0.004 0.000 0.194 287 K C 0.391 176.821 176.600 -0.283 0.000 1.038 287 K CA 0.748 56.999 56.287 -0.059 0.000 1.023 287 K CB 0.383 32.871 32.500 -0.021 0.000 0.840 287 K HN 0.451 nan 8.250 nan 0.000 0.519 288 F N 0.716 120.662 119.950 -0.006 0.000 2.791 288 F HA 0.240 4.763 4.527 -0.007 0.000 0.316 288 F C -0.119 175.675 175.800 -0.011 0.000 1.134 288 F CA -0.267 57.729 58.000 -0.006 0.000 1.222 288 F CB 0.982 39.978 39.000 -0.007 0.000 1.034 288 F HN -0.313 nan 8.300 nan 0.000 0.516 289 T N -0.583 114.034 114.554 0.106 0.000 2.885 289 T HA 0.242 4.589 4.350 -0.004 0.000 0.322 289 T C -0.554 174.154 174.700 0.013 0.000 1.387 289 T CA -1.172 60.961 62.100 0.054 0.000 1.041 289 T CB 2.381 71.280 68.868 0.051 0.000 1.287 289 T HN -0.345 nan 8.240 nan 0.000 0.491 290 K N 1.685 122.084 120.400 -0.002 0.000 2.344 290 K HA 0.201 4.518 4.320 -0.004 0.000 0.260 290 K C 0.935 177.514 176.600 -0.036 0.000 0.988 290 K CA -0.114 56.163 56.287 -0.017 0.000 0.909 290 K CB 0.315 32.808 32.500 -0.012 0.000 0.968 290 K HN 0.441 nan 8.250 nan 0.000 0.505 291 N N -0.069 118.600 118.700 -0.051 0.000 2.409 291 N HA -0.009 4.729 4.740 -0.004 0.000 0.174 291 N C -0.148 175.288 175.510 -0.122 0.000 1.037 291 N CA 0.271 53.273 53.050 -0.080 0.000 0.898 291 N CB 0.076 38.517 38.487 -0.078 0.000 1.010 291 N HN 0.240 nan 8.380 nan 0.000 0.445 292 L N 1.113 122.274 121.223 -0.103 0.000 2.325 292 L HA 0.510 4.847 4.340 -0.004 0.000 0.281 292 L C -1.302 175.516 176.870 -0.087 0.000 1.004 292 L CA -0.574 54.194 54.840 -0.119 0.000 0.823 292 L CB 1.692 43.695 42.059 -0.094 0.000 1.236 292 L HN -0.284 nan 8.230 nan 0.000 0.415 293 V N 6.643 126.495 119.914 -0.104 0.000 2.612 293 V HA 0.459 4.576 4.120 -0.004 0.000 0.301 293 V C -0.366 175.689 176.094 -0.066 0.000 1.059 293 V CA -0.413 61.846 62.300 -0.067 0.000 0.886 293 V CB 1.865 33.648 31.823 -0.067 0.000 1.007 293 V HN 0.567 nan 8.190 nan 0.000 0.426 294 I N 3.243 123.793 120.570 -0.034 0.000 2.502 294 I HA 0.337 4.505 4.170 -0.004 0.000 0.276 294 I C -0.409 175.682 176.117 -0.044 0.000 1.057 294 I CA -0.102 61.179 61.300 -0.032 0.000 1.163 294 I CB 1.368 39.363 38.000 -0.008 0.000 1.288 294 I HN 0.533 nan 8.210 nan 0.000 0.479 295 D N 6.486 126.824 120.400 -0.103 0.000 3.057 295 D HA 0.262 4.900 4.640 -0.004 0.000 0.246 295 D C 0.583 176.647 176.300 -0.393 0.000 1.238 295 D CA -0.261 53.632 54.000 -0.177 0.000 0.949 295 D CB 0.123 40.827 40.800 -0.160 0.000 1.086 295 D HN 0.358 nan 8.370 nan 0.000 0.487 296 I N 2.991 123.449 120.570 -0.186 0.000 2.948 296 I HA -0.131 4.036 4.170 -0.004 0.000 0.284 296 I C 1.051 177.120 176.117 -0.080 0.000 1.181 296 I CA 0.399 61.610 61.300 -0.149 0.000 1.372 296 I CB -0.092 37.884 38.000 -0.039 0.000 1.443 296 I HN 0.124 nan 8.210 nan 0.000 0.554 297 H N 4.862 123.940 119.070 0.012 0.000 2.490 297 H HA 0.764 5.319 4.556 -0.001 0.000 0.354 297 H C 0.605 175.932 175.328 -0.000 0.000 1.365 297 H CA -0.692 55.360 56.048 0.006 0.000 1.413 297 H CB 1.175 30.937 29.762 -0.001 0.000 1.631 297 H HN 0.678 nan 8.280 nan 0.000 0.607 298 G N -1.420 107.463 108.800 0.139 0.000 2.550 298 G HA2 0.266 4.223 3.960 -0.004 0.000 0.293 298 G HA3 0.266 4.223 3.960 -0.004 0.000 0.293 298 G C 0.514 175.425 174.900 0.017 0.000 1.402 298 G CA -0.004 45.129 45.100 0.056 0.000 0.784 298 G HN 0.573 nan 8.290 nan 0.000 0.482 299 T N -2.306 112.247 114.554 -0.001 0.000 2.976 299 T HA 0.155 4.502 4.350 -0.004 0.000 0.257 299 T C 1.718 176.398 174.700 -0.033 0.000 1.051 299 T CA 1.144 63.234 62.100 -0.016 0.000 1.141 299 T CB 0.070 68.930 68.868 -0.014 0.000 0.881 299 T HN 0.344 nan 8.240 nan 0.000 0.461 300 K N 0.598 120.969 120.400 -0.047 0.000 2.354 300 K HA 0.472 4.790 4.320 -0.004 0.000 0.194 300 K C 0.542 177.074 176.600 -0.114 0.000 1.038 300 K CA 0.100 56.340 56.287 -0.079 0.000 1.052 300 K CB 1.004 33.450 32.500 -0.089 0.000 0.861 300 K HN 0.505 nan 8.250 nan 0.000 0.535 301 G N 0.636 109.381 108.800 -0.090 0.000 2.433 301 G HA2 0.064 4.022 3.960 -0.004 0.000 0.306 301 G HA3 0.064 4.022 3.960 -0.004 0.000 0.306 301 G C -1.475 173.419 174.900 -0.011 0.000 1.627 301 G CA -0.815 44.231 45.100 -0.089 0.000 0.893 301 G HN -0.164 nan 8.290 nan 0.000 0.648 302 D N -0.624 119.794 120.400 0.029 0.000 2.181 302 D HA 0.703 5.340 4.640 -0.004 0.000 0.262 302 D C 0.532 176.920 176.300 0.147 0.000 1.222 302 D CA 0.428 54.496 54.000 0.113 0.000 0.993 302 D CB 0.531 41.416 40.800 0.143 0.000 1.160 302 D HN 0.746 nan 8.370 nan 0.000 0.528 303 L N -1.296 120.035 121.223 0.180 0.000 3.285 303 L HA 0.234 4.572 4.340 -0.004 0.000 0.232 303 L C -2.043 174.926 176.870 0.165 0.000 0.996 303 L CA -0.566 54.404 54.840 0.216 0.000 1.046 303 L CB 0.853 43.045 42.059 0.221 0.000 1.549 303 L HN 0.438 nan 8.230 nan 0.000 0.427 304 K N 4.432 124.954 120.400 0.204 0.000 2.561 304 K HA 0.598 4.915 4.320 -0.004 0.000 0.254 304 K C -2.208 174.527 176.600 0.224 0.000 0.942 304 K CA -0.749 55.627 56.287 0.148 0.000 0.818 304 K CB 1.838 34.377 32.500 0.066 0.000 1.306 304 K HN 0.634 nan 8.250 nan 0.000 0.435 305 L N 2.731 124.036 121.223 0.137 0.000 2.375 305 L HA 0.535 4.873 4.340 -0.004 0.000 0.268 305 L C -0.015 176.918 176.870 0.105 0.000 1.058 305 L CA -0.556 54.362 54.840 0.129 0.000 0.803 305 L CB 1.601 43.693 42.059 0.055 0.000 1.212 305 L HN 0.719 nan 8.230 nan 0.000 0.451 306 E N 0.114 120.369 120.200 0.092 0.000 2.433 306 E HA 0.746 5.093 4.350 -0.004 0.000 0.273 306 E C -0.962 175.623 176.600 -0.024 0.000 0.950 306 E CA -0.938 55.494 56.400 0.054 0.000 0.796 306 E CB 2.640 32.431 29.700 0.152 0.000 1.330 306 E HN 0.680 nan 8.360 nan 0.000 0.455 307 G N 0.465 109.246 108.800 -0.032 0.000 2.703 307 G HA2 0.409 4.366 3.960 -0.004 0.000 0.294 307 G HA3 0.409 4.366 3.960 -0.004 0.000 0.294 307 G C -1.619 173.259 174.900 -0.037 0.000 1.451 307 G CA -0.586 44.483 45.100 -0.051 0.000 0.869 307 G HN 0.342 nan 8.290 nan 0.000 0.516 308 D N 0.723 121.107 120.400 -0.027 0.000 2.863 308 D HA 0.587 5.224 4.640 -0.004 0.000 0.323 308 D C 0.916 177.215 176.300 -0.002 0.000 1.286 308 D CA 0.510 54.501 54.000 -0.015 0.000 0.921 308 D CB 1.135 41.932 40.800 -0.005 0.000 1.024 308 D HN 0.662 nan 8.370 nan 0.000 0.505 309 A N -0.804 122.009 122.820 -0.012 0.000 1.459 309 A HA 0.525 4.843 4.320 -0.004 0.000 0.204 309 A C 1.699 179.258 177.584 -0.040 0.000 1.955 309 A CA 0.572 52.623 52.037 0.022 0.000 1.576 309 A CB -0.116 18.931 19.000 0.078 0.000 1.510 309 A HN 0.465 nan 8.150 nan 0.000 0.301 310 G N -1.077 107.669 108.800 -0.089 0.000 2.268 310 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.240 310 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.240 310 G C 0.031 174.767 174.900 -0.273 0.000 1.010 310 G CA 0.433 45.402 45.100 -0.219 0.000 0.618 310 G HN 0.756 nan 8.290 nan 0.000 0.516 311 F N 2.273 122.211 119.950 -0.020 0.000 2.425 311 F HA 0.654 5.179 4.527 -0.004 0.000 0.354 311 F C 1.761 177.548 175.800 -0.021 0.000 1.162 311 F CA 0.040 58.036 58.000 -0.006 0.000 1.250 311 F CB 0.685 39.685 39.000 -0.001 0.000 1.579 311 F HN 0.248 nan 8.300 nan 0.000 0.589 312 A N 1.619 124.493 122.820 0.090 0.000 1.997 312 A HA -0.233 4.084 4.320 -0.004 0.000 0.221 312 A C 2.331 179.939 177.584 0.040 0.000 1.172 312 A CA 2.015 54.077 52.037 0.041 0.000 0.645 312 A CB -0.442 18.572 19.000 0.025 0.000 0.813 312 A HN 0.657 nan 8.150 nan 0.000 0.454 313 E N 0.283 120.487 120.200 0.007 0.000 2.338 313 E HA -0.080 4.268 4.350 -0.004 0.000 0.197 313 E C 0.529 177.146 176.600 0.030 0.000 1.007 313 E CA 1.248 57.605 56.400 -0.072 0.000 0.849 313 E CB -0.410 29.026 29.700 -0.440 0.000 0.774 313 E HN 0.891 nan 8.360 nan 0.000 0.506 314 I N -2.041 118.583 120.570 0.090 0.000 2.884 314 I HA 0.438 4.605 4.170 -0.004 0.000 0.317 314 I C -0.798 175.375 176.117 0.093 0.000 1.498 314 I CA -0.787 60.583 61.300 0.116 0.000 0.796 314 I CB 1.488 39.611 38.000 0.205 0.000 2.162 314 I HN -0.028 nan 8.210 nan 0.000 0.603 315 S N 2.115 117.844 115.700 0.048 0.000 2.626 315 S HA 0.436 4.904 4.470 -0.004 0.000 0.275 315 S C -1.045 173.536 174.600 -0.032 0.000 1.175 315 S CA -0.568 57.645 58.200 0.021 0.000 0.982 315 S CB 1.102 64.328 63.200 0.043 0.000 1.093 315 S HN 0.445 nan 8.310 nan 0.000 0.472 316 N N 4.943 123.633 118.700 -0.016 0.000 2.423 316 N HA 0.182 4.920 4.740 -0.004 0.000 0.275 316 N C -0.253 175.199 175.510 -0.098 0.000 1.283 316 N CA 0.414 53.487 53.050 0.038 0.000 0.932 316 N CB -0.295 38.288 38.487 0.159 0.000 1.185 316 N HN 0.637 nan 8.380 nan 0.000 0.483 317 L N 1.955 122.897 121.223 -0.467 0.000 2.448 317 L HA 0.529 4.867 4.340 -0.004 0.000 0.258 317 L C -0.001 176.614 176.870 -0.425 0.000 1.104 317 L CA -1.197 53.299 54.840 -0.574 0.000 0.800 317 L CB 1.031 42.614 42.059 -0.793 0.000 1.241 317 L HN 0.095 nan 8.230 nan 0.000 0.472 318 V N 2.091 121.877 119.914 -0.215 0.000 2.443 318 V HA 0.259 4.376 4.120 -0.004 0.000 0.293 318 V C -0.526 175.612 176.094 0.074 0.000 1.021 318 V CA -0.395 61.864 62.300 -0.068 0.000 0.848 318 V CB 1.819 33.503 31.823 -0.231 0.000 0.998 318 V HN 0.391 nan 8.190 nan 0.000 0.424 319 L N 7.193 128.572 121.223 0.260 0.000 2.287 319 L HA 0.574 4.912 4.340 -0.004 0.000 0.280 319 L C -0.555 176.444 176.870 0.215 0.000 1.055 319 L CA 0.128 55.115 54.840 0.245 0.000 0.863 319 L CB 0.019 42.215 42.059 0.227 0.000 1.245 319 L HN 0.514 nan 8.230 nan 0.000 0.432 320 Y N 4.443 124.893 120.300 0.249 0.000 2.330 320 Y HA 0.434 4.982 4.550 -0.003 0.000 0.341 320 Y C -0.314 175.857 175.900 0.452 0.000 1.278 320 Y CA 0.138 58.426 58.100 0.314 0.000 1.453 320 Y CB 0.551 39.126 38.460 0.192 0.000 1.342 320 Y HN 0.578 nan 8.280 nan 0.000 0.590 321 Y N -1.720 118.755 120.300 0.292 0.000 2.072 321 Y HA 0.366 4.915 4.550 -0.002 0.000 0.311 321 Y C -1.519 174.536 175.900 0.259 0.000 1.223 321 Y CA -1.181 57.065 58.100 0.244 0.000 1.599 321 Y CB -0.126 38.468 38.460 0.223 0.000 1.302 321 Y HN 0.492 nan 8.280 nan 0.000 0.372 322 S N 2.381 118.092 115.700 0.018 0.000 2.461 322 S HA 0.853 5.321 4.470 -0.004 0.000 0.322 322 S C 0.231 174.718 174.600 -0.188 0.000 1.063 322 S CA 0.137 58.273 58.200 -0.108 0.000 1.120 322 S CB 1.146 64.313 63.200 -0.055 0.000 0.968 322 S HN 1.242 nan 8.310 nan 0.000 0.467 323 G N 1.206 109.738 108.800 -0.447 0.000 3.019 323 G HA2 0.537 4.494 3.960 -0.004 0.000 0.152 323 G HA3 0.537 4.494 3.960 -0.004 0.000 0.152 323 G C -0.219 174.289 174.900 -0.653 0.000 1.320 323 G CA -0.728 43.736 45.100 -1.060 0.000 1.013 323 G HN 0.846 nan 8.290 nan 0.000 0.593 324 T N 1.921 116.059 114.554 -0.694 0.000 1.861 324 T HA -0.148 4.200 4.350 -0.004 0.000 0.607 324 T C 1.022 175.631 174.700 -0.151 0.000 0.930 324 T CA 0.563 62.525 62.100 -0.231 0.000 3.333 324 T CB -0.629 68.222 68.868 -0.028 0.000 1.727 324 T HN 0.464 nan 8.240 nan 0.000 0.336 349 I N 1.108 121.658 120.570 -0.033 0.000 3.045 349 I HA 0.059 4.227 4.170 -0.004 0.000 0.288 349 I C 0.642 176.730 176.117 -0.048 0.000 1.238 349 I CA 1.109 62.394 61.300 -0.025 0.000 1.396 349 I CB 0.193 38.190 38.000 -0.004 0.000 1.355 349 I HN 0.064 nan 8.210 nan 0.000 0.601 350 M N 4.039 123.614 119.600 -0.042 0.000 2.531 350 M HA 0.500 4.977 4.480 -0.004 0.000 0.286 350 M C -0.672 175.585 176.300 -0.073 0.000 1.232 350 M CA -0.825 54.439 55.300 -0.061 0.000 0.877 350 M CB 2.627 35.222 32.600 -0.009 0.000 1.726 350 M HN 0.450 nan 8.290 nan 0.000 0.463 351 K N 0.251 120.560 120.400 -0.151 0.000 2.213 351 K HA 0.942 5.260 4.320 -0.004 0.000 0.254 351 K C -1.451 175.225 176.600 0.126 0.000 1.062 351 K CA -0.886 55.358 56.287 -0.072 0.000 0.884 351 K CB 2.729 35.106 32.500 -0.205 0.000 1.437 351 K HN 0.438 nan 8.250 nan 0.000 0.464 352 V N -0.575 119.496 119.914 0.262 0.000 3.258 352 V HA 0.476 4.594 4.120 -0.004 0.000 0.298 352 V C -1.998 174.292 176.094 0.327 0.000 1.489 352 V CA -0.886 61.539 62.300 0.208 0.000 1.062 352 V CB 2.249 34.071 31.823 -0.002 0.000 1.116 352 V HN 0.854 nan 8.190 nan 0.000 0.464 353 Y N 0.653 120.978 120.300 0.042 0.000 2.643 353 Y HA 0.619 5.166 4.550 -0.006 0.000 0.347 353 Y C -1.281 174.719 175.900 0.167 0.000 1.208 353 Y CA -0.320 57.825 58.100 0.075 0.000 1.245 353 Y CB 1.249 39.724 38.460 0.026 0.000 1.369 353 Y HN 0.894 nan 8.280 nan 0.000 0.487 354 H N 5.848 124.850 119.070 -0.114 0.000 3.057 354 H HA 0.381 4.934 4.556 -0.004 0.000 0.308 354 H C -1.989 173.291 175.328 -0.081 0.000 1.276 354 H CA -0.830 55.287 56.048 0.115 0.000 1.325 354 H CB 1.205 31.025 29.762 0.097 0.000 1.963 354 H HN 0.728 nan 8.280 nan 0.000 0.524 355 L N 5.310 126.496 121.223 -0.063 0.000 2.603 355 L HA 0.302 4.640 4.340 -0.004 0.000 0.242 355 L C 0.702 177.319 176.870 -0.422 0.000 1.169 355 L CA -0.535 54.178 54.840 -0.212 0.000 1.029 355 L CB 0.321 42.382 42.059 0.005 0.000 1.361 355 L HN 0.363 nan 8.230 nan 0.000 0.439 356 R N 3.286 123.301 120.500 -0.808 0.000 2.730 356 R HA -0.172 4.166 4.340 -0.004 0.000 0.327 356 R C -0.077 176.129 176.300 -0.158 0.000 0.825 356 R CA 0.862 56.656 56.100 -0.511 0.000 1.130 356 R CB -0.435 29.705 30.300 -0.267 0.000 0.883 356 R HN 0.759 nan 8.270 nan 0.000 0.407 357 N N 2.594 121.277 118.700 -0.029 0.000 2.791 357 N HA -0.276 4.462 4.740 -0.004 0.000 0.250 357 N C -1.779 173.804 175.510 0.121 0.000 1.082 357 N CA 0.637 53.712 53.050 0.043 0.000 0.680 357 N CB -0.818 37.678 38.487 0.015 0.000 0.918 357 N HN 0.610 nan 8.380 nan 0.000 0.555 358 Y N 1.585 121.904 120.300 0.031 0.000 2.464 358 Y HA 0.440 4.987 4.550 -0.005 0.000 0.326 358 Y C -0.173 175.777 175.900 0.084 0.000 0.969 358 Y CA -1.734 56.403 58.100 0.060 0.000 1.270 358 Y CB 0.270 38.796 38.460 0.109 0.000 1.103 358 Y HN 0.133 nan 8.280 nan 0.000 0.491 359 N N 4.436 122.988 118.700 -0.248 0.000 2.412 359 N HA 0.077 4.814 4.740 -0.004 0.000 0.279 359 N C 0.771 175.861 175.510 -0.698 0.000 1.287 359 N CA 0.871 53.720 53.050 -0.335 0.000 0.948 359 N CB 0.938 39.333 38.487 -0.153 0.000 1.255 359 N HN 0.812 nan 8.380 nan 0.000 0.485 360 A N 4.192 126.638 122.820 -0.624 0.000 1.970 360 A HA -0.056 4.261 4.320 -0.004 0.000 0.216 360 A C 1.877 179.362 177.584 -0.165 0.000 1.170 360 A CA 0.677 52.406 52.037 -0.513 0.000 0.645 360 A CB -0.310 18.563 19.000 -0.212 0.000 0.816 360 A HN 0.679 nan 8.150 nan 0.000 0.447 361 I N -0.303 120.202 120.570 -0.109 0.000 2.399 361 I HA -0.204 3.963 4.170 -0.004 0.000 0.254 361 I C 1.985 178.087 176.117 -0.024 0.000 1.146 361 I CA 1.182 62.465 61.300 -0.027 0.000 1.412 361 I CB -0.294 37.654 38.000 -0.086 0.000 1.076 361 I HN 0.149 nan 8.210 nan 0.000 0.432 362 V N -0.403 119.477 119.914 -0.057 0.000 2.922 362 V HA 0.202 4.320 4.120 -0.004 0.000 0.242 362 V C 2.377 178.525 176.094 0.090 0.000 1.094 362 V CA 1.186 63.484 62.300 -0.004 0.000 1.106 362 V CB -0.660 31.133 31.823 -0.050 0.000 0.799 362 V HN 0.427 nan 8.190 nan 0.000 0.474 363 G N 0.162 109.009 108.800 0.077 0.000 2.421 363 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.217 363 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.217 363 G C 1.313 176.456 174.900 0.405 0.000 1.143 363 G CA 0.906 46.198 45.100 0.320 0.000 0.784 363 G HN 0.561 nan 8.290 nan 0.000 0.541 364 N N 0.165 119.038 118.700 0.288 0.000 2.080 364 N HA -0.041 4.697 4.740 -0.004 0.000 0.189 364 N C 2.087 177.748 175.510 0.251 0.000 1.036 364 N CA 0.617 53.830 53.050 0.272 0.000 0.846 364 N CB -0.078 38.533 38.487 0.205 0.000 1.015 364 N HN 0.073 nan 8.380 nan 0.000 0.423 365 I N 1.387 122.106 120.570 0.248 0.000 2.315 365 I HA -0.306 3.861 4.170 -0.004 0.000 0.251 365 I C 2.266 178.579 176.117 0.327 0.000 1.125 365 I CA 1.405 62.860 61.300 0.258 0.000 1.392 365 I CB -1.290 36.870 38.000 0.266 0.000 1.065 365 I HN 0.393 nan 8.210 nan 0.000 0.424 366 H N 1.693 120.892 119.070 0.216 0.000 2.253 366 H HA -0.202 4.351 4.556 -0.004 0.000 0.296 366 H C 2.451 177.909 175.328 0.217 0.000 1.067 366 H CA 2.151 58.322 56.048 0.204 0.000 1.245 366 H CB 0.172 30.033 29.762 0.164 0.000 1.364 366 H HN 0.097 nan 8.280 nan 0.000 0.494 367 R N 0.293 120.924 120.500 0.218 0.000 2.134 367 R HA -0.197 4.140 4.340 -0.004 0.000 0.248 367 R C 2.592 178.952 176.300 0.099 0.000 1.143 367 R CA 1.604 57.784 56.100 0.132 0.000 0.957 367 R CB -0.854 29.557 30.300 0.184 0.000 0.867 367 R HN 0.292 nan 8.270 nan 0.000 0.441 368 L N -0.651 120.640 121.223 0.114 0.000 2.013 368 L HA -0.216 4.122 4.340 -0.004 0.000 0.212 368 L C 1.792 178.638 176.870 -0.040 0.000 1.073 368 L CA 1.805 56.672 54.840 0.044 0.000 0.753 368 L CB -0.522 41.566 42.059 0.048 0.000 0.890 368 L HN 0.237 nan 8.230 nan 0.000 0.432 369 Y N -0.913 119.360 120.300 -0.044 0.000 2.333 369 Y HA -0.290 4.258 4.550 -0.004 0.000 0.290 369 Y C 2.741 178.644 175.900 0.005 0.000 1.144 369 Y CA 1.498 59.524 58.100 -0.122 0.000 1.228 369 Y CB -0.074 38.255 38.460 -0.218 0.000 0.985 369 Y HN 0.390 nan 8.280 nan 0.000 0.542 370 Q N 0.401 120.274 119.800 0.122 0.000 2.016 370 Q HA -0.177 4.160 4.340 -0.004 0.000 0.200 370 Q C 2.316 178.424 176.000 0.181 0.000 0.978 370 Q CA 2.360 58.237 55.803 0.122 0.000 0.833 370 Q CB -0.381 28.367 28.738 0.017 0.000 0.895 370 Q HN 0.386 nan 8.270 nan 0.000 0.427 371 S N -0.465 115.325 115.700 0.151 0.000 2.469 371 S HA -0.101 4.367 4.470 -0.004 0.000 0.238 371 S C 1.865 176.604 174.600 0.231 0.000 0.998 371 S CA 1.004 59.333 58.200 0.214 0.000 0.957 371 S CB -0.463 62.878 63.200 0.236 0.000 0.764 371 S HN 0.440 nan 8.310 nan 0.000 0.514 372 I N 1.340 121.944 120.570 0.057 0.000 2.277 372 I HA -0.112 4.056 4.170 -0.004 0.000 0.243 372 I C 2.963 179.202 176.117 0.204 0.000 1.094 372 I CA 1.216 62.474 61.300 -0.071 0.000 1.393 372 I CB -0.576 37.278 38.000 -0.244 0.000 1.078 372 I HN 0.443 nan 8.210 nan 0.000 0.417 373 S N 0.834 116.734 115.700 0.334 0.000 2.359 373 S HA -0.231 4.236 4.470 -0.004 0.000 0.224 373 S C 1.654 176.468 174.600 0.357 0.000 1.035 373 S CA 1.845 60.229 58.200 0.307 0.000 1.018 373 S CB -0.285 63.112 63.200 0.330 0.000 0.876 373 S HN 0.361 nan 8.310 nan 0.000 0.448 374 D N 0.098 120.695 120.400 0.329 0.000 2.264 374 D HA -0.044 4.593 4.640 -0.004 0.000 0.208 374 D C 1.376 177.871 176.300 0.324 0.000 0.966 374 D CA 0.640 54.820 54.000 0.300 0.000 0.864 374 D CB -0.336 40.612 40.800 0.246 0.000 0.933 374 D HN 0.572 nan 8.370 nan 0.000 0.499 375 F N 0.184 120.288 119.950 0.257 0.000 2.615 375 F HA -0.005 4.520 4.527 -0.004 0.000 0.297 375 F C 1.927 177.873 175.800 0.243 0.000 1.124 375 F CA 0.852 59.038 58.000 0.309 0.000 1.451 375 F CB 0.056 39.402 39.000 0.576 0.000 1.103 375 F HN -0.097 nan 8.300 nan 0.000 0.569 376 H N -0.342 118.601 119.070 -0.212 0.000 2.297 376 H HA 0.197 4.750 4.556 -0.004 0.000 0.317 376 H C 0.119 175.137 175.328 -0.516 0.000 1.062 376 H CA 1.282 57.002 56.048 -0.547 0.000 1.431 376 H CB -0.469 28.805 29.762 -0.813 0.000 1.452 376 H HN 0.008 nan 8.280 nan 0.000 0.565 377 F N 1.875 121.834 119.950 0.015 0.000 2.652 377 F HA 0.129 4.653 4.527 -0.005 0.000 0.352 377 F C 0.970 176.758 175.800 -0.020 0.000 1.259 377 F CA -0.300 57.678 58.000 -0.038 0.000 1.249 377 F CB -0.645 38.352 39.000 -0.006 0.000 1.628 377 F HN 0.211 nan 8.300 nan 0.000 0.654 378 N N 2.662 121.380 118.700 0.030 0.000 2.718 378 N HA -0.078 4.660 4.740 -0.004 0.000 0.315 378 N C 0.090 175.643 175.510 0.071 0.000 1.191 378 N CA 0.231 53.300 53.050 0.032 0.000 1.172 378 N CB 0.146 38.617 38.487 -0.027 0.000 1.441 378 N HN 0.447 nan 8.380 nan 0.000 0.519 389 F N -2.990 116.959 119.950 -0.001 0.000 3.069 389 F HA 0.430 4.954 4.527 -0.004 0.000 0.333 389 F C -1.380 174.369 175.800 -0.086 0.000 1.111 389 F CA -0.703 57.259 58.000 -0.062 0.000 0.868 389 F CB -0.298 38.628 39.000 -0.123 0.000 1.409 389 F HN 0.316 nan 8.300 nan 0.000 0.450 390 V N 1.425 121.444 119.914 0.176 0.000 2.581 390 V HA 0.387 4.505 4.120 -0.004 0.000 0.240 390 V C 0.293 176.444 176.094 0.095 0.000 1.054 390 V CA 1.705 64.047 62.300 0.070 0.000 1.076 390 V CB 0.367 32.244 31.823 0.089 0.000 0.748 390 V HN 0.787 nan 8.190 nan 0.000 0.474 391 M N -1.908 117.820 119.600 0.213 0.000 2.520 391 M HA 0.393 4.871 4.480 -0.004 0.000 0.280 391 M C 0.206 176.585 176.300 0.132 0.000 1.232 391 M CA -0.415 54.972 55.300 0.145 0.000 0.892 391 M CB 1.677 34.301 32.600 0.041 0.000 1.728 391 M HN -0.091 nan 8.290 nan 0.000 0.475 392 Q N 1.459 121.307 119.800 0.079 0.000 2.123 392 Q HA 0.231 4.569 4.340 -0.004 0.000 0.199 392 Q C 1.003 176.973 176.000 -0.050 0.000 0.966 392 Q CA 2.178 57.957 55.803 -0.039 0.000 0.845 392 Q CB -0.006 28.734 28.738 0.002 0.000 0.907 392 Q HN 1.143 nan 8.270 nan 0.000 0.439 393 G N 0.316 109.100 108.800 -0.028 0.000 2.556 393 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.283 393 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.283 393 G C -0.156 174.694 174.900 -0.083 0.000 1.177 393 G CA 0.227 45.204 45.100 -0.206 0.000 0.978 393 G HN 0.369 nan 8.290 nan 0.000 0.554 394 F N 2.830 122.691 119.950 -0.149 0.000 2.925 394 F HA 0.422 4.947 4.527 -0.003 0.000 0.302 394 F C 0.293 175.858 175.800 -0.392 0.000 1.189 394 F CA -1.272 56.518 58.000 -0.350 0.000 1.346 394 F CB 0.190 38.947 39.000 -0.406 0.000 0.954 394 F HN 0.080 nan 8.300 nan 0.000 0.506 395 D N -0.384 119.967 120.400 -0.082 0.000 2.168 395 D HA 0.203 4.840 4.640 -0.004 0.000 0.246 395 D C 1.090 177.377 176.300 -0.021 0.000 1.050 395 D CA -0.393 53.559 54.000 -0.080 0.000 0.857 395 D CB 1.270 42.029 40.800 -0.069 0.000 1.169 395 D HN 0.014 nan 8.370 nan 0.000 0.453 396 F N 0.769 120.739 119.950 0.033 0.000 2.102 396 F HA -0.162 4.362 4.527 -0.005 0.000 0.298 396 F C 1.255 177.111 175.800 0.093 0.000 1.105 396 F CA 0.881 58.939 58.000 0.097 0.000 1.239 396 F CB -0.163 38.862 39.000 0.041 0.000 0.991 396 F HN 0.247 nan 8.300 nan 0.000 0.474 397 E N -0.064 120.265 120.200 0.216 0.000 2.409 397 E HA 0.395 4.742 4.350 -0.004 0.000 0.257 397 E C 0.883 177.471 176.600 -0.019 0.000 1.150 397 E CA 0.545 57.004 56.400 0.098 0.000 0.942 397 E CB -0.163 29.555 29.700 0.031 0.000 0.979 397 E HN 0.321 nan 8.360 nan 0.000 0.447 398 G N 0.026 108.810 108.800 -0.028 0.000 2.553 398 G HA2 -0.056 3.901 3.960 -0.004 0.000 0.242 398 G HA3 -0.056 3.901 3.960 -0.004 0.000 0.242 398 G C -0.644 174.309 174.900 0.087 0.000 1.277 398 G CA -0.105 44.869 45.100 -0.211 0.000 0.910 398 G HN 0.960 nan 8.290 nan 0.000 0.576 399 F N -3.686 116.295 119.950 0.051 0.000 2.744 399 F HA 0.692 5.216 4.527 -0.005 0.000 0.311 399 F C -3.020 172.799 175.800 0.032 0.000 1.144 399 F CA -2.210 55.799 58.000 0.015 0.000 0.938 399 F CB 0.655 39.633 39.000 -0.036 0.000 1.292 399 F HN 0.519 nan 8.300 nan 0.000 0.444 400 P HA 0.214 nan 4.420 nan 0.000 0.267 400 P C -0.232 177.142 177.300 0.123 0.000 1.205 400 P CA 0.193 63.344 63.100 0.084 0.000 0.765 400 P CB 1.008 32.735 31.700 0.045 0.000 0.828 401 T N 0.038 114.633 114.554 0.069 0.000 2.919 401 T HA 0.347 4.695 4.350 -0.004 0.000 0.282 401 T C 1.292 176.064 174.700 0.121 0.000 1.020 401 T CA -0.841 61.294 62.100 0.058 0.000 0.994 401 T CB 0.421 69.257 68.868 -0.055 0.000 1.180 401 T HN 0.108 nan 8.240 nan 0.000 0.566 402 L N 0.156 121.479 121.223 0.166 0.000 2.187 402 L HA -0.068 4.270 4.340 -0.004 0.000 0.213 402 L C 2.684 179.698 176.870 0.240 0.000 1.100 402 L CA 1.379 56.377 54.840 0.263 0.000 0.765 402 L CB -0.642 41.611 42.059 0.323 0.000 0.904 402 L HN 0.718 nan 8.230 nan 0.000 0.437 403 M N 0.432 120.149 119.600 0.194 0.000 2.059 403 M HA -0.223 4.255 4.480 -0.004 0.000 0.259 403 M C 1.808 178.074 176.300 -0.057 0.000 1.072 403 M CA 1.873 57.132 55.300 -0.069 0.000 1.117 403 M CB -0.605 31.995 32.600 -0.001 0.000 1.320 403 M HN 0.135 nan 8.290 nan 0.000 0.408 404 D N 0.177 120.586 120.400 0.014 0.000 2.203 404 D HA -0.199 4.438 4.640 -0.004 0.000 0.199 404 D C 1.813 178.130 176.300 0.028 0.000 0.997 404 D CA 1.739 55.752 54.000 0.022 0.000 0.863 404 D CB -0.263 40.567 40.800 0.050 0.000 0.928 404 D HN 0.557 nan 8.370 nan 0.000 0.458 405 A N 1.121 123.999 122.820 0.097 0.000 1.855 405 A HA -0.132 4.185 4.320 -0.004 0.000 0.215 405 A C 2.212 179.931 177.584 0.224 0.000 1.191 405 A CA 0.816 52.982 52.037 0.215 0.000 0.613 405 A CB -0.783 18.421 19.000 0.339 0.000 0.829 405 A HN 0.195 nan 8.150 nan 0.000 0.442 406 L N 0.347 121.650 121.223 0.134 0.000 2.013 406 L HA -0.198 4.139 4.340 -0.004 0.000 0.212 406 L C 2.294 179.193 176.870 0.049 0.000 1.073 406 L CA 1.920 56.810 54.840 0.084 0.000 0.753 406 L CB -0.485 41.463 42.059 -0.184 0.000 0.890 406 L HN 0.475 nan 8.230 nan 0.000 0.432 407 I N -1.282 119.255 120.570 -0.056 0.000 2.118 407 I HA -0.386 3.781 4.170 -0.004 0.000 0.241 407 I C 2.544 178.645 176.117 -0.027 0.000 1.070 407 I CA 1.660 62.897 61.300 -0.104 0.000 1.327 407 I CB -0.479 37.387 38.000 -0.223 0.000 1.034 407 I HN 0.345 nan 8.210 nan 0.000 0.405 408 L N 0.145 121.366 121.223 -0.002 0.000 1.971 408 L HA -0.324 4.014 4.340 -0.004 0.000 0.215 408 L C 2.843 179.775 176.870 0.103 0.000 1.072 408 L CA 1.786 56.621 54.840 -0.009 0.000 0.758 408 L CB -0.861 41.113 42.059 -0.141 0.000 0.889 408 L HN 0.384 nan 8.230 nan 0.000 0.433 409 H N -0.002 119.193 119.070 0.209 0.000 2.362 409 H HA -0.240 4.313 4.556 -0.004 0.000 0.294 409 H C 2.447 177.829 175.328 0.090 0.000 1.113 409 H CA 2.012 58.152 56.048 0.154 0.000 1.253 409 H CB -0.149 29.668 29.762 0.091 0.000 1.363 409 H HN 0.353 nan 8.280 nan 0.000 0.494 410 R N -0.275 120.326 120.500 0.170 0.000 2.073 410 R HA -0.119 4.218 4.340 -0.004 0.000 0.234 410 R C 2.477 178.831 176.300 0.090 0.000 1.134 410 R CA 1.091 57.248 56.100 0.094 0.000 0.952 410 R CB -0.362 29.958 30.300 0.033 0.000 0.850 410 R HN 0.125 nan 8.270 nan 0.000 0.433 411 L N 1.204 122.471 121.223 0.072 0.000 2.046 411 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 411 L C 1.948 178.875 176.870 0.096 0.000 1.077 411 L CA 1.691 56.572 54.840 0.068 0.000 0.747 411 L CB -0.340 41.739 42.059 0.033 0.000 0.896 411 L HN 0.116 nan 8.230 nan 0.000 0.432 412 I N -0.371 120.276 120.570 0.128 0.000 2.179 412 I HA -0.247 3.921 4.170 -0.004 0.000 0.242 412 I C 2.511 178.746 176.117 0.198 0.000 1.088 412 I CA 1.486 62.883 61.300 0.163 0.000 1.357 412 I CB -1.269 36.865 38.000 0.223 0.000 1.051 412 I HN 0.381 nan 8.210 nan 0.000 0.409 413 E N 1.702 122.033 120.200 0.219 0.000 2.038 413 E HA -0.191 4.157 4.350 -0.004 0.000 0.195 413 E C 2.288 178.984 176.600 0.160 0.000 1.000 413 E CA 2.100 58.625 56.400 0.208 0.000 0.803 413 E CB -0.133 29.645 29.700 0.129 0.000 0.750 413 E HN 0.276 nan 8.360 nan 0.000 0.448 414 S N -0.677 115.091 115.700 0.113 0.000 2.387 414 S HA -0.169 4.298 4.470 -0.004 0.000 0.230 414 S C 1.926 176.572 174.600 0.078 0.000 1.035 414 S CA 1.118 59.370 58.200 0.088 0.000 1.014 414 S CB -0.347 62.903 63.200 0.083 0.000 0.836 414 S HN 0.164 nan 8.310 nan 0.000 0.466 415 V N 0.583 120.533 119.914 0.061 0.000 2.216 415 V HA -0.222 3.895 4.120 -0.004 0.000 0.243 415 V C 1.801 177.867 176.094 -0.047 0.000 1.044 415 V CA 1.831 64.117 62.300 -0.023 0.000 0.995 415 V CB -0.967 30.746 31.823 -0.183 0.000 0.633 415 V HN 0.468 nan 8.190 nan 0.000 0.446 416 Y N 0.461 120.745 120.300 -0.026 0.000 2.002 416 Y HA -0.352 4.195 4.550 -0.004 0.000 0.268 416 Y C 2.754 178.636 175.900 -0.030 0.000 1.177 416 Y CA 2.348 60.425 58.100 -0.038 0.000 1.111 416 Y CB -0.456 37.984 38.460 -0.032 0.000 0.952 416 Y HN 0.080 nan 8.280 nan 0.000 0.491 417 K N 0.395 120.897 120.400 0.170 0.000 2.107 417 K HA -0.295 4.022 4.320 -0.004 0.000 0.211 417 K C 2.416 179.044 176.600 0.047 0.000 1.049 417 K CA 1.933 58.270 56.287 0.082 0.000 0.927 417 K CB -0.589 31.951 32.500 0.067 0.000 0.714 417 K HN 0.361 nan 8.250 nan 0.000 0.452 418 S N 0.768 116.491 115.700 0.039 0.000 2.368 418 S HA -0.193 4.274 4.470 -0.004 0.000 0.225 418 S C 1.809 176.406 174.600 -0.004 0.000 1.030 418 S CA 1.792 60.000 58.200 0.012 0.000 0.999 418 S CB -0.418 62.785 63.200 0.004 0.000 0.844 418 S HN 0.495 nan 8.310 nan 0.000 0.459 419 N N 0.700 119.397 118.700 -0.005 0.000 2.137 419 N HA -0.103 4.634 4.740 -0.004 0.000 0.190 419 N C 1.852 177.345 175.510 -0.029 0.000 1.017 419 N CA 1.956 54.987 53.050 -0.030 0.000 0.859 419 N CB -0.304 38.164 38.487 -0.031 0.000 1.002 419 N HN 0.375 nan 8.380 nan 0.000 0.428 420 M N 0.097 119.694 119.600 -0.005 0.000 2.066 420 M HA -0.122 4.355 4.480 -0.004 0.000 0.259 420 M C 2.105 178.394 176.300 -0.019 0.000 1.074 420 M CA 1.379 56.671 55.300 -0.013 0.000 1.114 420 M CB -1.094 31.504 32.600 -0.004 0.000 1.306 420 M HN 0.298 nan 8.290 nan 0.000 0.411 421 M N -0.491 119.103 119.600 -0.011 0.000 2.195 421 M HA -0.050 4.428 4.480 -0.004 0.000 0.260 421 M C 1.325 177.615 176.300 -0.017 0.000 1.066 421 M CA 1.509 56.802 55.300 -0.011 0.000 1.089 421 M CB -1.327 31.270 32.600 -0.005 0.000 1.377 421 M HN 0.592 nan 8.290 nan 0.000 0.411 422 G N 2.195 110.981 108.800 -0.023 0.000 2.225 422 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.264 422 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.264 422 G C 0.022 174.908 174.900 -0.022 0.000 1.060 422 G CA 0.349 45.432 45.100 -0.029 0.000 0.833 422 G HN 0.757 nan 8.290 nan 0.000 0.498 423 S N -1.516 114.173 115.700 -0.019 0.000 2.564 423 S HA 0.800 5.268 4.470 -0.004 0.000 0.274 423 S C 0.007 174.598 174.600 -0.016 0.000 1.124 423 S CA 0.172 58.363 58.200 -0.015 0.000 0.869 423 S CB 2.037 65.233 63.200 -0.008 0.000 1.105 423 S HN 0.727 nan 8.310 nan 0.000 0.472 424 T N 2.278 116.822 114.554 -0.018 0.000 2.791 424 T HA 0.378 4.725 4.350 -0.004 0.000 0.323 424 T C -0.362 174.338 174.700 -0.000 0.000 1.082 424 T CA -0.025 62.064 62.100 -0.018 0.000 1.084 424 T CB -0.284 68.575 68.868 -0.016 0.000 0.992 424 T HN 0.569 nan 8.240 nan 0.000 0.547 425 L N 2.542 123.772 121.223 0.011 0.000 2.482 425 L HA 0.338 4.676 4.340 -0.004 0.000 0.269 425 L C -0.022 176.878 176.870 0.050 0.000 0.967 425 L CA -0.990 53.867 54.840 0.029 0.000 0.851 425 L CB 1.672 43.751 42.059 0.033 0.000 1.242 425 L HN 0.567 nan 8.230 nan 0.000 0.404 426 N N 2.450 121.180 118.700 0.050 0.000 2.434 426 N HA 0.027 4.765 4.740 -0.004 0.000 0.268 426 N C -0.028 175.530 175.510 0.079 0.000 1.256 426 N CA 0.287 53.377 53.050 0.066 0.000 0.914 426 N CB 1.560 40.079 38.487 0.054 0.000 1.088 426 N HN 0.415 nan 8.380 nan 0.000 0.478 427 V N 2.905 122.885 119.914 0.110 0.000 3.176 427 V HA 0.009 4.127 4.120 -0.004 0.000 0.332 427 V C 1.648 177.822 176.094 0.134 0.000 1.414 427 V CA -0.030 62.343 62.300 0.121 0.000 1.133 427 V CB -0.187 31.726 31.823 0.150 0.000 1.088 427 V HN 0.645 nan 8.190 nan 0.000 0.473 428 S N 1.983 117.759 115.700 0.127 0.000 2.400 428 S HA -0.202 4.266 4.470 -0.004 0.000 0.234 428 S C 1.367 176.060 174.600 0.154 0.000 1.049 428 S CA 1.880 60.163 58.200 0.137 0.000 1.039 428 S CB -0.198 63.066 63.200 0.107 0.000 0.856 428 S HN 0.729 nan 8.310 nan 0.000 0.465 429 N N 0.627 119.407 118.700 0.134 0.000 2.321 429 N HA 0.297 5.034 4.740 -0.004 0.000 0.242 429 N C 0.560 176.163 175.510 0.155 0.000 1.141 429 N CA -0.089 53.070 53.050 0.181 0.000 0.864 429 N CB 0.153 38.703 38.487 0.105 0.000 1.100 429 N HN 0.302 nan 8.380 nan 0.000 0.510 430 I N 0.673 121.285 120.570 0.070 0.000 2.333 430 I HA -0.143 4.024 4.170 -0.004 0.000 0.246 430 I C 1.761 177.799 176.117 -0.131 0.000 1.106 430 I CA 0.964 62.253 61.300 -0.018 0.000 1.411 430 I CB -0.684 37.295 38.000 -0.034 0.000 1.082 430 I HN 0.089 nan 8.210 nan 0.000 0.420 431 S N -0.667 114.866 115.700 -0.278 0.000 2.584 431 S HA -0.091 4.376 4.470 -0.004 0.000 0.240 431 S C 0.625 174.951 174.600 -0.456 0.000 0.975 431 S CA 0.344 58.253 58.200 -0.486 0.000 0.949 431 S CB -0.778 62.031 63.200 -0.651 0.000 0.761 431 S HN 0.493 nan 8.310 nan 0.000 0.536 432 H N 0.000 119.020 119.070 -0.083 0.000 2.539 432 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 432 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 432 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 432 H HN 0.000 nan 8.280 nan 0.000 0.496