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 3l75_1_P DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.016 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 P HA 0.037 nan 4.420 nan 0.000 0.222 3 P C -0.193 177.116 177.300 0.014 0.000 1.153 3 P CA 0.844 63.952 63.100 0.013 0.000 0.798 3 P CB 0.064 31.771 31.700 0.012 0.000 0.796 4 N N 0.093 118.803 118.700 0.017 0.000 2.346 4 N HA 0.084 4.824 4.740 0.000 0.000 0.289 4 N C 0.694 176.218 175.510 0.023 0.000 1.027 4 N CA -0.702 52.359 53.050 0.017 0.000 0.864 4 N CB 1.702 40.199 38.487 0.016 0.000 1.370 4 N HN -0.321 nan 8.380 nan 0.000 0.481 5 I N 1.765 122.347 120.570 0.021 0.000 2.236 5 I HA -0.255 3.915 4.170 0.000 0.000 0.249 5 I C 2.389 178.532 176.117 0.042 0.000 1.102 5 I CA 1.232 62.552 61.300 0.032 0.000 1.365 5 I CB -0.563 37.437 38.000 0.000 0.000 1.051 5 I HN 0.724 nan 8.210 nan 0.000 0.420 6 R N 0.655 121.168 120.500 0.022 0.000 2.211 6 R HA -0.208 4.132 4.340 0.000 0.000 0.240 6 R C 1.952 178.276 176.300 0.040 0.000 1.144 6 R CA 1.482 57.596 56.100 0.024 0.000 0.992 6 R CB 0.114 30.423 30.300 0.015 0.000 0.869 6 R HN 0.401 nan 8.270 nan 0.000 0.462 7 K N -1.527 118.897 120.400 0.040 0.000 2.350 7 K HA 0.053 4.373 4.320 0.000 0.000 0.196 7 K C 2.020 178.644 176.600 0.040 0.000 1.084 7 K CA 0.796 57.105 56.287 0.036 0.000 0.967 7 K CB 0.595 33.111 32.500 0.027 0.000 0.950 7 K HN 0.138 nan 8.250 nan 0.000 0.512 8 S N 0.163 115.894 115.700 0.051 0.000 2.371 8 S HA -0.088 4.382 4.470 0.000 0.000 0.221 8 S C 0.899 175.532 174.600 0.056 0.000 1.036 8 S CA 0.215 58.442 58.200 0.045 0.000 0.965 8 S CB -0.670 62.554 63.200 0.042 0.000 0.845 8 S HN 0.315 nan 8.310 nan 0.000 0.475 9 H N 5.825 124.894 119.070 -0.003 0.000 3.125 9 H HA 0.116 4.672 4.556 0.000 0.000 0.310 9 H C -1.413 173.912 175.328 -0.006 0.000 0.980 9 H CA -0.620 55.425 56.048 -0.005 0.000 1.422 9 H CB 0.754 30.512 29.762 -0.006 0.000 1.432 9 H HN 0.095 nan 8.280 nan 0.000 0.577 10 P HA -0.188 nan 4.420 nan 0.000 0.221 10 P C 1.007 178.217 177.300 -0.149 0.000 1.145 10 P CA 1.283 64.231 63.100 -0.254 0.000 0.795 10 P CB 0.470 32.008 31.700 -0.269 0.000 0.775 11 L N -1.603 119.560 121.223 -0.101 0.000 2.269 11 L HA 0.069 4.409 4.340 0.000 0.000 0.200 11 L C 2.797 179.779 176.870 0.187 0.000 1.069 11 L CA 0.466 55.382 54.840 0.127 0.000 0.804 11 L CB -0.720 41.481 42.059 0.236 0.000 0.987 11 L HN -0.153 nan 8.230 nan 0.000 0.468 12 L N 0.370 121.800 121.223 0.346 0.000 2.083 12 L HA -0.232 4.108 4.340 0.000 0.000 0.209 12 L C 2.651 179.573 176.870 0.086 0.000 1.083 12 L CA 1.266 56.189 54.840 0.138 0.000 0.752 12 L CB -0.604 41.502 42.059 0.077 0.000 0.899 12 L HN 0.287 nan 8.230 nan 0.000 0.433 13 K N 0.612 121.069 120.400 0.096 0.000 2.089 13 K HA -0.262 4.058 4.320 0.000 0.000 0.210 13 K C 2.107 178.724 176.600 0.027 0.000 1.048 13 K CA 1.914 58.229 56.287 0.046 0.000 0.926 13 K CB -0.124 32.391 32.500 0.025 0.000 0.714 13 K HN 0.271 nan 8.250 nan 0.000 0.448 14 M N 0.232 119.848 119.600 0.028 0.000 2.132 14 M HA -0.105 4.375 4.480 0.000 0.000 0.263 14 M C 2.206 178.512 176.300 0.010 0.000 1.065 14 M CA 1.381 56.691 55.300 0.017 0.000 1.122 14 M CB -0.199 32.409 32.600 0.014 0.000 1.365 14 M HN 0.159 nan 8.290 nan 0.000 0.411 15 I N 0.223 120.800 120.570 0.011 0.000 2.315 15 I HA -0.272 3.898 4.170 0.000 0.000 0.248 15 I C 2.156 178.264 176.117 -0.016 0.000 1.117 15 I CA 1.148 62.443 61.300 -0.009 0.000 1.404 15 I CB -0.578 37.417 38.000 -0.008 0.000 1.071 15 I HN 0.370 nan 8.210 nan 0.000 0.419 16 N N 1.381 120.081 118.700 0.001 0.000 2.142 16 N HA -0.168 4.572 4.740 0.000 0.000 0.186 16 N C 1.444 176.952 175.510 -0.003 0.000 1.023 16 N CA 1.366 54.420 53.050 0.007 0.000 0.852 16 N CB -0.066 38.433 38.487 0.019 0.000 0.998 16 N HN 0.165 nan 8.380 nan 0.000 0.424 17 N N -0.875 117.817 118.700 -0.012 0.000 2.521 17 N HA -0.001 4.739 4.740 0.000 0.000 0.188 17 N C 0.442 175.893 175.510 -0.098 0.000 1.146 17 N CA 0.800 53.828 53.050 -0.036 0.000 0.893 17 N CB 0.213 38.690 38.487 -0.017 0.000 0.975 17 N HN 0.445 nan 8.380 nan 0.000 0.451 18 S N -1.712 113.932 115.700 -0.093 0.000 2.728 18 S HA 0.312 4.782 4.470 0.000 0.000 0.257 18 S C 0.844 175.279 174.600 -0.275 0.000 1.060 18 S CA -0.371 57.739 58.200 -0.150 0.000 1.126 18 S CB 0.420 63.654 63.200 0.057 0.000 1.099 18 S HN 0.092 nan 8.310 nan 0.000 0.617 19 L N 0.307 121.406 121.223 -0.208 0.000 3.664 19 L HA 0.543 4.883 4.340 0.000 0.000 0.341 19 L C 0.509 177.432 176.870 0.089 0.000 1.247 19 L CA 0.213 54.879 54.840 -0.290 0.000 1.133 19 L CB 0.501 42.429 42.059 -0.218 0.000 1.498 19 L HN 0.225 nan 8.230 nan 0.000 0.628 20 I N -1.278 119.359 120.570 0.112 0.000 3.814 20 I HA 0.113 4.283 4.170 0.000 0.000 0.264 20 I C 0.614 176.856 176.117 0.208 0.000 1.145 20 I CA 0.241 61.659 61.300 0.197 0.000 1.375 20 I CB 0.653 38.702 38.000 0.083 0.000 1.638 20 I HN -0.052 nan 8.210 nan 0.000 0.432 21 D N 1.423 121.894 120.400 0.119 0.000 2.349 21 D HA 0.146 4.786 4.640 0.000 0.000 0.214 21 D C 0.398 176.749 176.300 0.086 0.000 1.063 21 D CA -0.038 54.024 54.000 0.103 0.000 0.847 21 D CB 0.304 41.141 40.800 0.061 0.000 0.933 21 D HN -0.043 nan 8.370 nan 0.000 0.513 22 L N 1.975 123.242 121.223 0.074 0.000 2.559 22 L HA 0.185 4.525 4.340 0.000 0.000 0.274 22 L C -2.481 174.443 176.870 0.091 0.000 1.205 22 L CA -1.076 53.770 54.840 0.009 0.000 0.907 22 L CB 0.180 42.185 42.059 -0.090 0.000 1.153 22 L HN -0.201 nan 8.230 nan 0.000 0.490 23 P HA 0.371 nan 4.420 nan 0.000 0.282 23 P C -1.342 175.999 177.300 0.068 0.000 1.274 23 P CA -0.155 62.984 63.100 0.064 0.000 0.770 23 P CB 1.177 32.893 31.700 0.026 0.000 0.867 24 A N 5.380 128.271 122.820 0.118 0.000 2.401 24 A HA 0.750 5.070 4.320 0.000 0.000 0.310 24 A C -2.765 174.846 177.584 0.044 0.000 1.075 24 A CA -2.279 49.801 52.037 0.072 0.000 0.746 24 A CB 0.738 19.804 19.000 0.111 0.000 1.277 24 A HN 0.277 nan 8.150 nan 0.000 0.425 25 P HA 0.052 nan 4.420 nan 0.000 0.266 25 P C 0.959 178.251 177.300 -0.013 0.000 1.195 25 P CA 0.412 63.463 63.100 -0.082 0.000 0.768 25 P CB 0.875 32.455 31.700 -0.201 0.000 0.838 26 S N 1.473 117.154 115.700 -0.031 0.000 2.453 26 S HA -0.116 4.354 4.470 0.000 0.000 0.231 26 S C 1.096 175.671 174.600 -0.041 0.000 1.005 26 S CA 0.755 58.926 58.200 -0.048 0.000 0.949 26 S CB -0.751 62.377 63.200 -0.119 0.000 0.774 26 S HN 0.574 nan 8.310 nan 0.000 0.510 27 N N 2.151 120.800 118.700 -0.086 0.000 2.320 27 N HA 0.129 4.869 4.740 0.000 0.000 0.237 27 N C 0.170 175.550 175.510 -0.216 0.000 1.129 27 N CA -0.551 52.432 53.050 -0.111 0.000 0.854 27 N CB -0.515 37.912 38.487 -0.101 0.000 1.083 27 N HN 0.726 nan 8.380 nan 0.000 0.504 28 I N -0.762 119.637 120.570 -0.285 0.000 2.474 28 I HA 0.315 4.485 4.170 0.000 0.000 0.287 28 I C 0.702 176.736 176.117 -0.138 0.000 1.048 28 I CA -0.853 60.083 61.300 -0.606 0.000 1.383 28 I CB 1.046 38.432 38.000 -1.023 0.000 1.412 28 I HN 0.018 nan 8.210 nan 0.000 0.531 29 S N 4.702 120.412 115.700 0.018 0.000 2.546 29 S HA 0.504 4.974 4.470 0.000 0.000 0.265 29 S C 1.359 176.096 174.600 0.229 0.000 1.190 29 S CA -0.175 58.139 58.200 0.190 0.000 1.014 29 S CB 0.780 64.144 63.200 0.274 0.000 1.087 29 S HN 0.869 nan 8.310 nan 0.000 0.525 30 A N -0.865 121.974 122.820 0.032 0.000 2.119 30 A HA 0.106 4.426 4.320 0.000 0.000 0.217 30 A C 1.576 179.070 177.584 -0.150 0.000 1.153 30 A CA 0.433 52.382 52.037 -0.147 0.000 0.692 30 A CB -1.134 17.674 19.000 -0.320 0.000 0.799 30 A HN 0.848 nan 8.150 nan 0.000 0.458 31 W N -1.714 119.773 121.300 0.313 0.000 2.825 31 W HA -0.000 4.660 4.660 0.000 0.000 0.243 31 W C 1.498 178.081 176.519 0.107 0.000 1.293 31 W CA -0.414 57.112 57.345 0.302 0.000 1.403 31 W CB -0.044 29.491 29.460 0.126 0.000 1.134 31 W HN 0.453 nan 8.180 nan 0.000 0.666 32 W N 0.028 121.436 121.300 0.180 0.000 3.316 32 W HA 0.065 4.725 4.660 0.000 0.000 0.327 32 W C 0.754 177.299 176.519 0.045 0.000 1.232 32 W CA 0.042 57.457 57.345 0.117 0.000 1.805 32 W CB -0.344 29.118 29.460 0.003 0.000 1.090 32 W HN -0.045 nan 8.180 nan 0.000 0.654 33 N N 0.107 118.810 118.700 0.005 0.000 2.333 33 N HA -0.067 4.673 4.740 0.000 0.000 0.178 33 N C 1.247 176.595 175.510 -0.270 0.000 1.018 33 N CA 0.980 53.917 53.050 -0.189 0.000 0.882 33 N CB -0.664 37.576 38.487 -0.412 0.000 0.984 33 N HN -0.099 nan 8.380 nan 0.000 0.434 34 F N 0.534 120.550 119.950 0.111 0.000 2.333 34 F HA 0.032 4.559 4.527 0.000 0.000 0.300 34 F C 2.341 178.102 175.800 -0.064 0.000 1.083 34 F CA 0.782 58.805 58.000 0.038 0.000 1.395 34 F CB -0.975 38.093 39.000 0.114 0.000 1.056 34 F HN 0.059 nan 8.300 nan 0.000 0.529 35 G N -0.031 108.861 108.800 0.153 0.000 2.453 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 35 G C 1.831 176.723 174.900 -0.013 0.000 1.201 35 G CA 1.168 46.284 45.100 0.027 0.000 0.784 35 G HN 0.439 nan 8.290 nan 0.000 0.545 36 S N 0.526 116.254 115.700 0.047 0.000 2.402 36 S HA 0.056 4.526 4.470 0.000 0.000 0.229 36 S C 2.355 176.939 174.600 -0.026 0.000 1.021 36 S CA 0.954 59.174 58.200 0.033 0.000 0.974 36 S CB -0.336 62.929 63.200 0.107 0.000 0.800 36 S HN 0.280 nan 8.310 nan 0.000 0.484 37 L N 0.546 121.739 121.223 -0.049 0.000 2.056 37 L HA 0.006 4.346 4.340 0.000 0.000 0.207 37 L C 2.629 179.392 176.870 -0.179 0.000 1.078 37 L CA 1.049 55.850 54.840 -0.065 0.000 0.749 37 L CB -0.632 41.392 42.059 -0.058 0.000 0.901 37 L HN 0.310 nan 8.230 nan 0.000 0.433 38 L N -0.292 120.789 121.223 -0.238 0.000 2.046 38 L HA -0.217 4.123 4.340 0.000 0.000 0.208 38 L C 2.877 179.500 176.870 -0.411 0.000 1.077 38 L CA 1.228 55.814 54.840 -0.424 0.000 0.747 38 L CB -0.657 41.194 42.059 -0.346 0.000 0.896 38 L HN 0.248 nan 8.230 nan 0.000 0.432 39 A N -0.562 122.127 122.820 -0.217 0.000 1.902 39 A HA -0.149 4.171 4.320 0.000 0.000 0.217 39 A C 2.285 179.776 177.584 -0.155 0.000 1.181 39 A CA 1.782 53.730 52.037 -0.147 0.000 0.623 39 A CB -0.764 18.195 19.000 -0.068 0.000 0.818 39 A HN 0.214 nan 8.150 nan 0.000 0.443 40 V N -1.127 118.706 119.914 -0.135 0.000 2.548 40 V HA -0.263 3.857 4.120 0.000 0.000 0.249 40 V C 2.578 178.580 176.094 -0.152 0.000 1.055 40 V CA 1.728 63.971 62.300 -0.094 0.000 1.065 40 V CB -0.993 30.815 31.823 -0.025 0.000 0.681 40 V HN 0.715 nan 8.190 nan 0.000 0.462 41 C N -0.538 118.573 119.300 -0.314 0.000 2.432 41 C HA -0.135 4.325 4.460 0.000 0.000 0.277 41 C C 2.644 177.396 174.990 -0.396 0.000 1.249 41 C CA 1.073 59.819 59.018 -0.453 0.000 1.725 41 C CB -0.952 26.132 27.740 -1.093 0.000 2.028 41 C HN 0.583 nan 8.230 nan 0.000 0.477 42 L N 0.601 121.556 121.223 -0.446 0.000 1.989 42 L HA -0.181 4.159 4.340 0.000 0.000 0.211 42 L C 2.405 179.220 176.870 -0.092 0.000 1.071 42 L CA 2.079 56.842 54.840 -0.128 0.000 0.749 42 L CB -0.698 41.315 42.059 -0.078 0.000 0.890 42 L HN 0.324 nan 8.230 nan 0.000 0.431 43 M N -1.900 117.644 119.600 -0.094 0.000 2.159 43 M HA -0.189 4.291 4.480 0.000 0.000 0.263 43 M C 2.045 178.324 176.300 -0.036 0.000 1.063 43 M CA 2.037 57.304 55.300 -0.055 0.000 1.110 43 M CB -0.581 31.996 32.600 -0.039 0.000 1.374 43 M HN 0.271 nan 8.290 nan 0.000 0.411 44 T N -0.167 114.366 114.554 -0.034 0.000 2.737 44 T HA -0.131 4.219 4.350 0.000 0.000 0.265 44 T C 1.907 176.635 174.700 0.048 0.000 1.038 44 T CA 1.012 63.118 62.100 0.010 0.000 1.144 44 T CB -0.114 68.771 68.868 0.028 0.000 0.866 44 T HN 0.310 nan 8.240 nan 0.000 0.434 45 Q N 0.530 120.353 119.800 0.038 0.000 2.096 45 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 45 Q C 2.415 178.482 176.000 0.112 0.000 0.982 45 Q CA 1.291 57.151 55.803 0.096 0.000 0.850 45 Q CB -0.627 28.149 28.738 0.064 0.000 0.901 45 Q HN 0.548 nan 8.270 nan 0.000 0.422 46 I N 0.199 120.750 120.570 -0.032 0.000 2.179 46 I HA -0.297 3.873 4.170 0.000 0.000 0.242 46 I C 2.283 178.359 176.117 -0.068 0.000 1.088 46 I CA 0.680 61.899 61.300 -0.136 0.000 1.357 46 I CB -0.297 37.575 38.000 -0.212 0.000 1.051 46 I HN 0.163 nan 8.210 nan 0.000 0.409 47 L N 0.673 121.886 121.223 -0.018 0.000 2.012 47 L HA -0.227 4.113 4.340 0.000 0.000 0.210 47 L C 2.755 179.621 176.870 -0.005 0.000 1.073 47 L CA 2.658 57.496 54.840 -0.004 0.000 0.748 47 L CB -1.021 41.041 42.059 0.004 0.000 0.891 47 L HN 0.453 nan 8.230 nan 0.000 0.431 48 T N -4.067 110.508 114.554 0.036 0.000 2.904 48 T HA -0.006 4.344 4.350 0.000 0.000 0.267 48 T C 1.950 176.570 174.700 -0.134 0.000 1.059 48 T CA 0.687 62.802 62.100 0.026 0.000 1.137 48 T CB -1.249 67.715 68.868 0.159 0.000 0.879 48 T HN 0.379 nan 8.240 nan 0.000 0.467 49 G N 1.752 110.443 108.800 -0.181 0.000 2.421 49 G HA2 -0.050 3.910 3.960 0.000 0.000 0.216 49 G HA3 -0.050 3.910 3.960 0.000 0.000 0.216 49 G C 1.502 176.230 174.900 -0.287 0.000 1.171 49 G CA 0.705 45.529 45.100 -0.460 0.000 0.775 49 G HN 0.503 nan 8.290 nan 0.000 0.543 50 L N -0.043 121.062 121.223 -0.196 0.000 2.017 50 L HA -0.039 4.301 4.340 0.000 0.000 0.208 50 L C 2.938 179.796 176.870 -0.019 0.000 1.073 50 L CA 0.669 55.439 54.840 -0.117 0.000 0.745 50 L CB -0.398 41.639 42.059 -0.037 0.000 0.894 50 L HN 0.183 nan 8.230 nan 0.000 0.432 51 L N -0.692 120.523 121.223 -0.013 0.000 2.079 51 L HA -0.265 4.075 4.340 0.000 0.000 0.210 51 L C 2.478 179.415 176.870 0.111 0.000 1.081 51 L CA 1.259 56.131 54.840 0.053 0.000 0.752 51 L CB -0.443 41.633 42.059 0.027 0.000 0.896 51 L HN 0.309 nan 8.230 nan 0.000 0.433 52 L N -0.728 120.500 121.223 0.007 0.000 2.072 52 L HA -0.121 4.219 4.340 0.000 0.000 0.205 52 L C 2.877 179.829 176.870 0.136 0.000 1.079 52 L CA 0.962 55.824 54.840 0.036 0.000 0.752 52 L CB -0.716 41.258 42.059 -0.142 0.000 0.906 52 L HN 0.220 nan 8.230 nan 0.000 0.436 53 A N -0.139 122.749 122.820 0.113 0.000 1.978 53 A HA -0.236 4.084 4.320 0.000 0.000 0.220 53 A C 2.174 179.921 177.584 0.272 0.000 1.170 53 A CA 1.656 53.872 52.037 0.297 0.000 0.636 53 A CB -0.545 18.650 19.000 0.324 0.000 0.810 53 A HN 0.397 nan 8.150 nan 0.000 0.448 54 M N -1.446 118.241 119.600 0.144 0.000 2.686 54 M HA -0.058 4.422 4.480 0.000 0.000 0.246 54 M C 0.693 176.824 176.300 -0.281 0.000 1.096 54 M CA 0.978 56.251 55.300 -0.044 0.000 1.076 54 M CB -0.075 32.447 32.600 -0.130 0.000 1.504 54 M HN 0.594 nan 8.290 nan 0.000 0.524 55 H N -3.631 115.522 119.070 0.137 0.000 3.540 55 H HA 0.165 4.721 4.556 0.000 0.000 0.259 55 H C -0.674 174.740 175.328 0.143 0.000 1.197 55 H CA -0.417 55.715 56.048 0.140 0.000 1.136 55 H CB 0.561 30.415 29.762 0.152 0.000 1.605 55 H HN 0.168 nan 8.280 nan 0.000 0.657 56 Y N 1.414 121.754 120.300 0.066 0.000 2.307 56 Y HA 0.486 5.036 4.550 0.000 0.000 0.324 56 Y C -0.288 175.515 175.900 -0.162 0.000 1.238 56 Y CA -0.313 57.745 58.100 -0.069 0.000 1.280 56 Y CB 1.238 39.601 38.460 -0.160 0.000 1.248 56 Y HN -0.115 nan 8.280 nan 0.000 0.508 57 T N 4.793 118.632 114.554 -1.191 0.000 2.890 57 T HA 0.541 4.891 4.350 0.000 0.000 0.295 57 T C -0.943 172.994 174.700 -1.273 0.000 0.993 57 T CA -0.476 61.069 62.100 -0.924 0.000 0.979 57 T CB 0.683 69.266 68.868 -0.474 0.000 0.967 57 T HN 0.771 nan 8.240 nan 0.000 0.441 58 A N 3.576 125.829 122.820 -0.945 0.000 2.922 58 A HA 0.561 4.881 4.320 0.000 0.000 0.298 58 A C -0.104 177.242 177.584 -0.398 0.000 1.588 58 A CA -0.178 51.492 52.037 -0.612 0.000 1.288 58 A CB -0.529 18.291 19.000 -0.300 0.000 1.130 58 A HN 0.799 nan 8.150 nan 0.000 0.557 59 D N 0.307 120.448 120.400 -0.432 0.000 2.977 59 D HA 0.298 4.938 4.640 0.000 0.000 0.220 59 D C 1.285 177.335 176.300 -0.416 0.000 1.267 59 D CA 0.283 54.071 54.000 -0.354 0.000 0.884 59 D CB 1.368 42.010 40.800 -0.263 0.000 1.667 59 D HN 0.223 nan 8.370 nan 0.000 0.536 60 T N -0.422 113.834 114.554 -0.496 0.000 2.918 60 T HA -0.196 4.154 4.350 0.000 0.000 0.271 60 T C 1.595 176.146 174.700 -0.248 0.000 1.104 60 T CA 1.537 63.281 62.100 -0.594 0.000 1.114 60 T CB -0.279 68.327 68.868 -0.436 0.000 0.855 60 T HN 0.287 nan 8.240 nan 0.000 0.518 61 S N 0.129 115.721 115.700 -0.179 0.000 2.548 61 S HA 0.329 4.799 4.470 0.000 0.000 0.215 61 S C 1.545 176.100 174.600 -0.075 0.000 0.976 61 S CA -0.318 57.828 58.200 -0.090 0.000 0.908 61 S CB -0.273 62.877 63.200 -0.083 0.000 0.781 61 S HN 0.556 nan 8.310 nan 0.000 0.519 62 L N -0.187 120.958 121.223 -0.129 0.000 2.948 62 L HA 0.480 4.820 4.340 0.000 0.000 0.259 62 L C 2.540 179.339 176.870 -0.119 0.000 1.136 62 L CA 0.479 55.250 54.840 -0.115 0.000 0.959 62 L CB -0.350 41.605 42.059 -0.174 0.000 1.370 62 L HN 0.298 nan 8.230 nan 0.000 0.552 63 A N 1.245 123.966 122.820 -0.163 0.000 1.848 63 A HA -0.315 4.005 4.320 0.000 0.000 0.217 63 A C 2.052 179.721 177.584 0.141 0.000 1.220 63 A CA 2.171 54.158 52.037 -0.082 0.000 0.645 63 A CB -1.083 17.889 19.000 -0.047 0.000 0.842 63 A HN 0.352 nan 8.150 nan 0.000 0.451 64 F N 1.784 121.787 119.950 0.088 0.000 2.087 64 F HA -0.297 4.230 4.527 0.000 0.000 0.299 64 F C 2.853 178.697 175.800 0.072 0.000 1.100 64 F CA 2.727 60.789 58.000 0.103 0.000 1.226 64 F CB -0.221 38.849 39.000 0.117 0.000 0.983 64 F HN 0.340 nan 8.300 nan 0.000 0.479 65 S N -0.751 115.132 115.700 0.305 0.000 2.428 65 S HA -0.155 4.315 4.470 0.000 0.000 0.230 65 S C 2.096 176.756 174.600 0.099 0.000 1.014 65 S CA 0.864 59.182 58.200 0.197 0.000 0.957 65 S CB -1.072 62.232 63.200 0.175 0.000 0.784 65 S HN 0.538 nan 8.310 nan 0.000 0.499 66 S N 1.363 117.098 115.700 0.059 0.000 2.428 66 S HA 0.027 4.497 4.470 0.000 0.000 0.230 66 S C 1.751 176.439 174.600 0.146 0.000 1.014 66 S CA 0.783 59.030 58.200 0.079 0.000 0.957 66 S CB -0.805 62.366 63.200 -0.049 0.000 0.784 66 S HN 0.362 nan 8.310 nan 0.000 0.499 67 V N 2.167 122.127 119.914 0.077 0.000 2.453 67 V HA 0.004 4.124 4.120 0.000 0.000 0.247 67 V C 3.109 179.172 176.094 -0.052 0.000 1.048 67 V CA 1.446 63.749 62.300 0.006 0.000 1.049 67 V CB -1.330 30.430 31.823 -0.106 0.000 0.672 67 V HN 0.648 nan 8.190 nan 0.000 0.457 68 A N -0.433 122.336 122.820 -0.086 0.000 1.902 68 A HA -0.285 4.035 4.320 0.000 0.000 0.217 68 A C 2.258 179.862 177.584 0.033 0.000 1.181 68 A CA 1.915 53.926 52.037 -0.042 0.000 0.623 68 A CB -0.932 18.068 19.000 0.001 0.000 0.818 68 A HN 0.712 nan 8.150 nan 0.000 0.443 69 H N -0.101 118.969 119.070 0.000 0.000 2.387 69 H HA -0.115 4.441 4.556 0.000 0.000 0.299 69 H C 1.891 177.215 175.328 -0.007 0.000 1.099 69 H CA 2.023 58.077 56.048 0.010 0.000 1.315 69 H CB -0.201 29.573 29.762 0.020 0.000 1.380 69 H HN 0.407 nan 8.280 nan 0.000 0.513 70 T N 0.275 114.771 114.554 -0.097 0.000 2.674 70 T HA -0.151 4.199 4.350 0.000 0.000 0.265 70 T C 2.400 176.999 174.700 -0.168 0.000 1.039 70 T CA 1.545 63.531 62.100 -0.191 0.000 1.150 70 T CB -0.672 68.171 68.868 -0.042 0.000 0.864 70 T HN 0.502 nan 8.240 nan 0.000 0.427 71 C N 1.049 120.316 119.300 -0.055 0.000 2.432 71 C HA 0.088 4.548 4.460 0.000 0.000 0.282 71 C C 2.726 177.747 174.990 0.051 0.000 1.388 71 C CA 0.351 59.398 59.018 0.049 0.000 1.777 71 C CB -1.056 26.732 27.740 0.081 0.000 1.882 71 C HN 0.495 nan 8.230 nan 0.000 0.520 72 R N 0.107 120.587 120.500 -0.034 0.000 2.225 72 R HA 0.104 4.444 4.340 0.000 0.000 0.194 72 R C 1.430 177.679 176.300 -0.085 0.000 0.957 72 R CA 0.554 56.633 56.100 -0.034 0.000 1.042 72 R CB 0.017 30.311 30.300 -0.010 0.000 1.004 72 R HN 0.535 nan 8.270 nan 0.000 0.509 73 N N -0.348 118.228 118.700 -0.208 0.000 2.382 73 N HA 0.062 4.802 4.740 0.000 0.000 0.200 73 N C -0.027 175.335 175.510 -0.246 0.000 1.122 73 N CA 0.204 53.119 53.050 -0.226 0.000 0.870 73 N CB 0.884 39.204 38.487 -0.279 0.000 1.176 73 N HN -0.139 nan 8.380 nan 0.000 0.474 74 V N 3.905 123.608 119.914 -0.350 0.000 2.572 74 V HA 0.026 4.146 4.120 0.000 0.000 0.291 74 V C 0.450 176.417 176.094 -0.212 0.000 1.039 74 V CA -0.381 61.723 62.300 -0.326 0.000 1.055 74 V CB 0.848 32.333 31.823 -0.563 0.000 0.969 74 V HN 0.154 nan 8.190 nan 0.000 0.482 75 Q N 4.368 124.073 119.800 -0.157 0.000 2.269 75 Q HA -0.018 4.322 4.340 0.000 0.000 0.300 75 Q C 0.319 176.219 176.000 -0.166 0.000 1.070 75 Q CA 0.484 56.175 55.803 -0.187 0.000 0.957 75 Q CB -0.359 28.350 28.738 -0.048 0.000 1.131 75 Q HN 0.780 nan 8.270 nan 0.000 0.377 76 Y N -0.170 120.054 120.300 -0.128 0.000 4.236 76 Y HA -0.351 4.199 4.550 0.000 0.000 0.220 76 Y C 1.582 177.192 175.900 -0.484 0.000 1.115 76 Y CA 0.518 58.379 58.100 -0.399 0.000 1.811 76 Y CB -1.753 36.507 38.460 -0.333 0.000 1.581 76 Y HN 0.820 nan 8.280 nan 0.000 0.643 77 G N 0.815 109.477 108.800 -0.230 0.000 2.446 77 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 77 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 77 G C 1.340 176.143 174.900 -0.161 0.000 1.168 77 G CA 1.082 46.064 45.100 -0.196 0.000 0.771 77 G HN 0.795 nan 8.290 nan 0.000 0.551 78 W N 0.771 122.038 121.300 -0.056 0.000 2.342 78 W HA -0.045 4.615 4.660 0.000 0.000 0.297 78 W C 1.791 178.319 176.519 0.015 0.000 1.213 78 W CA 0.887 58.219 57.345 -0.021 0.000 1.251 78 W CB -1.235 28.210 29.460 -0.024 0.000 1.136 78 W HN 0.204 nan 8.180 nan 0.000 0.526 79 L N 1.908 122.393 121.223 -1.231 0.000 2.005 79 L HA -0.097 4.243 4.340 0.000 0.000 0.207 79 L C 2.582 179.211 176.870 -0.401 0.000 1.072 79 L CA 1.924 56.119 54.840 -1.074 0.000 0.744 79 L CB -1.169 40.151 42.059 -1.232 0.000 0.895 79 L HN -0.080 nan 8.230 nan 0.000 0.433 80 I N -0.572 119.811 120.570 -0.312 0.000 2.264 80 I HA -0.308 3.862 4.170 0.000 0.000 0.248 80 I C 2.750 178.848 176.117 -0.032 0.000 1.111 80 I CA 1.380 62.596 61.300 -0.139 0.000 1.382 80 I CB -0.401 37.531 38.000 -0.114 0.000 1.060 80 I HN 0.334 nan 8.210 nan 0.000 0.418 81 R N 1.036 121.522 120.500 -0.023 0.000 2.090 81 R HA -0.121 4.219 4.340 0.000 0.000 0.228 81 R C 1.922 178.301 176.300 0.131 0.000 1.110 81 R CA 1.446 57.584 56.100 0.064 0.000 0.973 81 R CB -0.223 30.110 30.300 0.054 0.000 0.869 81 R HN 0.506 nan 8.270 nan 0.000 0.440 82 N N 0.288 119.055 118.700 0.113 0.000 2.080 82 N HA -0.145 4.595 4.740 0.000 0.000 0.189 82 N C 1.956 177.570 175.510 0.174 0.000 1.036 82 N CA 1.165 54.312 53.050 0.160 0.000 0.846 82 N CB -0.100 38.485 38.487 0.163 0.000 1.015 82 N HN 0.133 nan 8.380 nan 0.000 0.423 83 L N 0.150 121.427 121.223 0.090 0.000 2.043 83 L HA -0.241 4.099 4.340 0.000 0.000 0.212 83 L C 2.439 179.495 176.870 0.310 0.000 1.075 83 L CA 1.308 56.236 54.840 0.147 0.000 0.752 83 L CB -0.551 41.509 42.059 0.001 0.000 0.891 83 L HN 0.310 nan 8.230 nan 0.000 0.432 84 H N -0.322 118.835 119.070 0.146 0.000 2.333 84 H HA -0.056 4.500 4.556 0.000 0.000 0.302 84 H C 2.158 177.601 175.328 0.191 0.000 1.075 84 H CA 1.435 57.571 56.048 0.147 0.000 1.348 84 H CB 0.077 29.892 29.762 0.088 0.000 1.393 84 H HN 0.264 nan 8.280 nan 0.000 0.509 85 A N 0.121 123.087 122.820 0.243 0.000 1.902 85 A HA -0.189 4.131 4.320 0.000 0.000 0.217 85 A C 2.109 179.848 177.584 0.258 0.000 1.181 85 A CA 1.951 54.122 52.037 0.223 0.000 0.623 85 A CB -0.551 18.588 19.000 0.231 0.000 0.818 85 A HN 0.647 nan 8.150 nan 0.000 0.443 86 N N -0.641 118.251 118.700 0.320 0.000 2.376 86 N HA 0.048 4.788 4.740 0.000 0.000 0.177 86 N C 1.772 177.431 175.510 0.249 0.000 1.024 86 N CA 0.631 53.913 53.050 0.386 0.000 0.893 86 N CB -0.196 38.604 38.487 0.522 0.000 0.980 86 N HN 0.456 nan 8.380 nan 0.000 0.439 87 G N 0.815 109.733 108.800 0.197 0.000 2.442 87 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 87 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 87 G C 1.569 176.494 174.900 0.041 0.000 1.141 87 G CA 0.915 45.967 45.100 -0.081 0.000 0.763 87 G HN 0.367 nan 8.290 nan 0.000 0.554 88 A N 0.498 123.370 122.820 0.087 0.000 1.933 88 A HA 0.022 4.342 4.320 0.000 0.000 0.218 88 A C 2.689 180.412 177.584 0.232 0.000 1.175 88 A CA 2.232 54.338 52.037 0.115 0.000 0.628 88 A CB -0.580 18.476 19.000 0.094 0.000 0.814 88 A HN 0.316 nan 8.150 nan 0.000 0.444 89 S N -1.497 114.416 115.700 0.355 0.000 2.368 89 S HA -0.078 4.392 4.470 0.000 0.000 0.224 89 S C 1.632 176.539 174.600 0.512 0.000 1.029 89 S CA 1.224 59.784 58.200 0.601 0.000 0.988 89 S CB -0.458 63.199 63.200 0.763 0.000 0.838 89 S HN 0.587 nan 8.310 nan 0.000 0.462 90 F N 1.418 121.417 119.950 0.081 0.000 2.126 90 F HA -0.131 4.396 4.527 0.000 0.000 0.299 90 F C 1.839 177.630 175.800 -0.015 0.000 1.096 90 F CA 1.043 58.993 58.000 -0.084 0.000 1.255 90 F CB -0.505 38.163 39.000 -0.553 0.000 0.997 90 F HN 0.190 nan 8.300 nan 0.000 0.479 91 F N -0.253 119.618 119.950 -0.131 0.000 2.095 91 F HA -0.216 4.311 4.527 0.000 0.000 0.298 91 F C 2.115 177.595 175.800 -0.533 0.000 1.104 91 F CA 1.601 59.383 58.000 -0.364 0.000 1.232 91 F CB -1.146 37.588 39.000 -0.444 0.000 0.987 91 F HN -0.040 nan 8.300 nan 0.000 0.475 92 F N -0.382 119.455 119.950 -0.188 0.000 2.259 92 F HA -0.121 4.407 4.527 0.000 0.000 0.298 92 F C 2.378 177.938 175.800 -0.399 0.000 1.088 92 F CA 0.921 58.573 58.000 -0.580 0.000 1.358 92 F CB -0.598 37.878 39.000 -0.874 0.000 1.040 92 F HN -0.109 nan 8.300 nan 0.000 0.505 93 I N -0.869 119.845 120.570 0.240 0.000 2.127 93 I HA -0.371 3.799 4.170 0.000 0.000 0.241 93 I C 2.358 178.460 176.117 -0.025 0.000 1.075 93 I CA 1.235 62.697 61.300 0.270 0.000 1.334 93 I CB -0.681 37.417 38.000 0.163 0.000 1.040 93 I HN 0.201 nan 8.210 nan 0.000 0.405 94 C N 0.384 119.560 119.300 -0.207 0.000 2.425 94 C HA -0.162 4.298 4.460 0.000 0.000 0.277 94 C C 2.746 177.641 174.990 -0.158 0.000 1.280 94 C CA 0.515 59.400 59.018 -0.223 0.000 1.744 94 C CB -0.836 26.748 27.740 -0.260 0.000 1.989 94 C HN 0.494 nan 8.230 nan 0.000 0.491 95 I N -0.180 120.267 120.570 -0.206 0.000 2.439 95 I HA -0.132 4.038 4.170 0.000 0.000 0.251 95 I C 2.004 178.112 176.117 -0.014 0.000 1.139 95 I CA 1.500 62.698 61.300 -0.170 0.000 1.438 95 I CB -0.134 37.653 38.000 -0.354 0.000 1.085 95 I HN 0.172 nan 8.210 nan 0.000 0.427 96 F N 0.696 120.663 119.950 0.029 0.000 2.146 96 F HA -0.133 4.394 4.527 0.000 0.000 0.298 96 F C 2.224 178.007 175.800 -0.029 0.000 1.096 96 F CA 1.134 59.147 58.000 0.021 0.000 1.275 96 F CB -1.043 38.006 39.000 0.082 0.000 1.008 96 F HN -0.006 nan 8.300 nan 0.000 0.480 97 L N -1.117 120.146 121.223 0.067 0.000 2.056 97 L HA -0.220 4.120 4.340 0.000 0.000 0.207 97 L C 2.505 179.356 176.870 -0.032 0.000 1.078 97 L CA 1.551 56.327 54.840 -0.107 0.000 0.749 97 L CB -0.938 40.750 42.059 -0.618 0.000 0.901 97 L HN 0.153 nan 8.230 nan 0.000 0.433 98 H N 0.618 119.625 119.070 -0.105 0.000 2.319 98 H HA -0.182 4.374 4.556 0.000 0.000 0.299 98 H C 2.173 177.528 175.328 0.044 0.000 1.092 98 H CA 2.028 58.099 56.048 0.038 0.000 1.302 98 H CB -0.053 29.739 29.762 0.051 0.000 1.373 98 H HN 0.177 nan 8.280 nan 0.000 0.497 99 I N -0.333 120.302 120.570 0.109 0.000 2.179 99 I HA -0.187 3.983 4.170 0.000 0.000 0.242 99 I C 2.798 178.990 176.117 0.125 0.000 1.088 99 I CA 1.177 62.519 61.300 0.069 0.000 1.357 99 I CB -0.672 37.379 38.000 0.084 0.000 1.051 99 I HN 0.460 nan 8.210 nan 0.000 0.409 100 G N 1.023 109.877 108.800 0.090 0.000 2.446 100 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 100 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 100 G C 1.810 176.721 174.900 0.019 0.000 1.168 100 G CA 0.633 45.792 45.100 0.097 0.000 0.771 100 G HN 0.177 nan 8.290 nan 0.000 0.551 101 R N 1.307 121.758 120.500 -0.082 0.000 2.094 101 R HA -0.089 4.251 4.340 0.000 0.000 0.239 101 R C 2.706 179.005 176.300 -0.001 0.000 1.137 101 R CA 2.288 58.322 56.100 -0.110 0.000 0.943 101 R CB -1.463 28.756 30.300 -0.135 0.000 0.850 101 R HN 0.284 nan 8.270 nan 0.000 0.433 102 G N 1.651 110.450 108.800 -0.001 0.000 2.476 102 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 102 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 102 G C 1.559 176.552 174.900 0.155 0.000 1.164 102 G CA 0.976 46.156 45.100 0.133 0.000 0.768 102 G HN 0.403 nan 8.290 nan 0.000 0.560 103 L N -0.913 120.448 121.223 0.229 0.000 2.017 103 L HA 0.031 4.371 4.340 0.000 0.000 0.208 103 L C 2.503 179.362 176.870 -0.019 0.000 1.073 103 L CA 1.837 56.779 54.840 0.170 0.000 0.745 103 L CB -0.793 41.382 42.059 0.192 0.000 0.894 103 L HN 0.296 nan 8.230 nan 0.000 0.432 104 Y N -0.431 119.660 120.300 -0.348 0.000 2.070 104 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 104 Y C 1.865 177.338 175.900 -0.711 0.000 1.148 104 Y CA 2.204 59.813 58.100 -0.817 0.000 1.125 104 Y CB -0.503 37.161 38.460 -1.326 0.000 0.975 104 Y HN 0.295 nan 8.280 nan 0.000 0.492 105 Y N 0.132 120.325 120.300 -0.179 0.000 2.502 105 Y HA 0.218 4.768 4.550 0.000 0.000 0.295 105 Y C 1.730 177.403 175.900 -0.379 0.000 1.193 105 Y CA 0.321 58.306 58.100 -0.192 0.000 1.295 105 Y CB -0.317 38.172 38.460 0.048 0.000 1.059 105 Y HN 0.286 nan 8.280 nan 0.000 0.514 106 G N -0.226 108.265 108.800 -0.515 0.000 2.283 106 G HA2 -0.358 3.602 3.960 0.000 0.000 0.280 106 G HA3 -0.358 3.602 3.960 0.000 0.000 0.280 106 G C 1.121 175.324 174.900 -1.161 0.000 1.029 106 G CA 0.674 45.035 45.100 -1.231 0.000 0.840 106 G HN 0.423 nan 8.290 nan 0.000 0.505 107 S N -0.613 114.698 115.700 -0.648 0.000 2.419 107 S HA -0.115 4.355 4.470 0.000 0.000 0.233 107 S C 1.937 176.287 174.600 -0.418 0.000 1.016 107 S CA 1.716 59.667 58.200 -0.414 0.000 0.974 107 S CB -0.390 62.768 63.200 -0.070 0.000 0.786 107 S HN 1.006 nan 8.310 nan 0.000 0.492 108 Y N 1.006 121.039 120.300 -0.445 0.000 2.651 108 Y HA 0.093 4.643 4.550 0.000 0.000 0.293 108 Y C 1.449 177.028 175.900 -0.535 0.000 1.151 108 Y CA 0.110 57.770 58.100 -0.733 0.000 1.362 108 Y CB -1.061 36.303 38.460 -1.826 0.000 0.973 108 Y HN 0.148 nan 8.280 nan 0.000 0.561 109 L N -0.611 120.216 121.223 -0.659 0.000 2.465 109 L HA -0.107 4.233 4.340 0.000 0.000 0.224 109 L C 0.168 176.924 176.870 -0.191 0.000 1.145 109 L CA 0.465 55.032 54.840 -0.456 0.000 0.834 109 L CB -0.407 41.281 42.059 -0.619 0.000 0.944 109 L HN 0.244 nan 8.230 nan 0.000 0.451 110 Y N 0.772 121.001 120.300 -0.118 0.000 2.724 110 Y HA 0.111 4.661 4.550 0.000 0.000 0.332 110 Y C 1.429 177.340 175.900 0.017 0.000 1.276 110 Y CA -1.028 57.055 58.100 -0.029 0.000 1.597 110 Y CB -0.456 38.012 38.460 0.013 0.000 1.584 110 Y HN 0.000 nan 8.280 nan 0.000 0.478 111 K N 0.675 121.147 120.400 0.120 0.000 2.059 111 K HA -0.275 4.045 4.320 0.000 0.000 0.212 111 K C 1.328 177.969 176.600 0.069 0.000 1.050 111 K CA 2.331 58.666 56.287 0.080 0.000 0.927 111 K CB 0.196 32.699 32.500 0.005 0.000 0.714 111 K HN 0.497 nan 8.250 nan 0.000 0.447 112 E N -0.265 119.863 120.200 -0.121 0.000 2.106 112 E HA -0.096 4.254 4.350 0.000 0.000 0.192 112 E C 1.999 178.430 176.600 -0.282 0.000 0.984 112 E CA 1.430 57.536 56.400 -0.490 0.000 0.806 112 E CB -0.186 28.709 29.700 -1.341 0.000 0.750 112 E HN 0.223 nan 8.360 nan 0.000 0.458 113 T N 0.563 115.099 114.554 -0.031 0.000 2.777 113 T HA -0.161 4.189 4.350 0.000 0.000 0.266 113 T C 1.239 176.101 174.700 0.271 0.000 1.040 113 T CA 0.989 63.154 62.100 0.108 0.000 1.141 113 T CB -0.301 68.600 68.868 0.054 0.000 0.868 113 T HN 0.387 nan 8.240 nan 0.000 0.444 114 W N 2.647 124.009 121.300 0.103 0.000 2.353 114 W HA -0.165 4.495 4.660 0.000 0.000 0.319 114 W C 1.806 178.397 176.519 0.121 0.000 1.207 114 W CA 1.067 58.485 57.345 0.121 0.000 1.291 114 W CB -0.557 28.950 29.460 0.078 0.000 1.159 114 W HN 0.196 nan 8.180 nan 0.000 0.478 115 N N 0.241 119.115 118.700 0.291 0.000 2.094 115 N HA -0.199 4.541 4.740 0.000 0.000 0.191 115 N C 1.779 177.405 175.510 0.194 0.000 1.023 115 N CA 3.166 56.396 53.050 0.300 0.000 0.857 115 N CB -1.138 37.554 38.487 0.342 0.000 1.013 115 N HN 0.306 nan 8.380 nan 0.000 0.426 116 T N -2.482 112.168 114.554 0.161 0.000 2.867 116 T HA -0.012 4.338 4.350 0.000 0.000 0.268 116 T C 2.071 176.784 174.700 0.021 0.000 1.057 116 T CA 1.217 63.416 62.100 0.164 0.000 1.136 116 T CB -0.841 68.205 68.868 0.297 0.000 0.874 116 T HN 0.208 nan 8.240 nan 0.000 0.466 117 G N 1.265 110.063 108.800 -0.003 0.000 2.418 117 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 117 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 117 G C 1.616 176.312 174.900 -0.340 0.000 1.158 117 G CA 0.949 45.902 45.100 -0.244 0.000 0.771 117 G HN 0.492 nan 8.290 nan 0.000 0.545 118 V N 1.487 121.156 119.914 -0.410 0.000 2.427 118 V HA -0.118 4.002 4.120 0.000 0.000 0.248 118 V C 2.782 178.752 176.094 -0.206 0.000 1.051 118 V CA 0.933 62.954 62.300 -0.464 0.000 1.048 118 V CB -0.322 30.958 31.823 -0.904 0.000 0.666 118 V HN 0.259 nan 8.190 nan 0.000 0.456 119 I N -0.208 120.338 120.570 -0.040 0.000 2.208 119 I HA -0.231 3.939 4.170 0.000 0.000 0.245 119 I C 2.394 178.482 176.117 -0.048 0.000 1.097 119 I CA 1.751 63.077 61.300 0.043 0.000 1.363 119 I CB -1.071 36.987 38.000 0.096 0.000 1.051 119 I HN 0.285 nan 8.210 nan 0.000 0.413 120 L N -0.151 121.000 121.223 -0.121 0.000 2.042 120 L HA -0.252 4.089 4.340 0.000 0.000 0.210 120 L C 2.580 179.333 176.870 -0.195 0.000 1.076 120 L CA 1.037 55.774 54.840 -0.173 0.000 0.749 120 L CB -0.604 41.298 42.059 -0.263 0.000 0.893 120 L HN 0.233 nan 8.230 nan 0.000 0.432 121 L N -0.398 120.710 121.223 -0.191 0.000 2.017 121 L HA -0.205 4.135 4.340 0.000 0.000 0.208 121 L C 2.317 179.131 176.870 -0.093 0.000 1.073 121 L CA 1.727 56.467 54.840 -0.167 0.000 0.745 121 L CB -0.440 41.547 42.059 -0.121 0.000 0.894 121 L HN 0.088 nan 8.230 nan 0.000 0.432 122 L N -0.968 120.227 121.223 -0.047 0.000 2.012 122 L HA -0.245 4.095 4.340 0.000 0.000 0.210 122 L C 2.378 179.240 176.870 -0.013 0.000 1.073 122 L CA 1.950 56.796 54.840 0.011 0.000 0.748 122 L CB -1.146 40.946 42.059 0.055 0.000 0.891 122 L HN 0.315 nan 8.230 nan 0.000 0.431 123 T N 0.116 114.642 114.554 -0.047 0.000 2.746 123 T HA -0.190 4.160 4.350 0.000 0.000 0.267 123 T C 1.815 176.440 174.700 -0.124 0.000 1.039 123 T CA 1.368 63.431 62.100 -0.062 0.000 1.142 123 T CB -0.283 68.546 68.868 -0.065 0.000 0.866 123 T HN 0.150 nan 8.240 nan 0.000 0.444 124 L N 0.520 121.604 121.223 -0.233 0.000 2.083 124 L HA 0.062 4.402 4.340 0.000 0.000 0.209 124 L C 2.298 179.037 176.870 -0.219 0.000 1.083 124 L CA 1.689 56.280 54.840 -0.415 0.000 0.752 124 L CB -0.572 41.026 42.059 -0.769 0.000 0.899 124 L HN 0.232 nan 8.230 nan 0.000 0.433 125 M N -1.203 118.366 119.600 -0.051 0.000 2.132 125 M HA -0.150 4.330 4.480 0.000 0.000 0.263 125 M C 2.233 178.570 176.300 0.061 0.000 1.065 125 M CA 1.767 57.132 55.300 0.109 0.000 1.122 125 M CB -0.288 32.386 32.600 0.123 0.000 1.365 125 M HN 0.439 nan 8.290 nan 0.000 0.411 126 A N -0.580 122.258 122.820 0.030 0.000 1.933 126 A HA -0.157 4.163 4.320 0.000 0.000 0.218 126 A C 2.087 179.719 177.584 0.080 0.000 1.175 126 A CA 2.211 54.285 52.037 0.063 0.000 0.628 126 A CB -1.152 17.873 19.000 0.040 0.000 0.814 126 A HN 0.474 nan 8.150 nan 0.000 0.444 127 T N 0.309 114.884 114.554 0.036 0.000 2.708 127 T HA -0.059 4.291 4.350 0.000 0.000 0.266 127 T C 2.245 177.035 174.700 0.150 0.000 1.037 127 T CA 1.726 63.877 62.100 0.086 0.000 1.146 127 T CB -0.475 68.369 68.868 -0.040 0.000 0.865 127 T HN 0.609 nan 8.240 nan 0.000 0.435 128 A N 1.083 123.962 122.820 0.098 0.000 1.902 128 A HA -0.034 4.286 4.320 0.000 0.000 0.217 128 A C 2.013 179.663 177.584 0.109 0.000 1.181 128 A CA 1.448 53.560 52.037 0.125 0.000 0.623 128 A CB -0.955 18.154 19.000 0.182 0.000 0.818 128 A HN 0.471 nan 8.150 nan 0.000 0.443 129 F N 1.501 121.408 119.950 -0.072 0.000 2.046 129 F HA -0.212 4.315 4.527 0.000 0.000 0.297 129 F C 2.367 178.076 175.800 -0.151 0.000 1.123 129 F CA 2.466 60.388 58.000 -0.130 0.000 1.199 129 F CB -0.717 38.158 39.000 -0.208 0.000 0.972 129 F HN 0.132 nan 8.300 nan 0.000 0.474 130 V N -0.598 119.031 119.914 -0.475 0.000 2.594 130 V HA -0.031 4.089 4.120 0.000 0.000 0.253 130 V C 2.382 178.227 176.094 -0.416 0.000 1.069 130 V CA 1.822 63.710 62.300 -0.686 0.000 1.082 130 V CB -2.024 29.508 31.823 -0.486 0.000 0.680 130 V HN 0.439 nan 8.190 nan 0.000 0.469 131 G N -1.304 107.191 108.800 -0.508 0.000 2.403 131 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 131 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 131 G C 1.482 176.166 174.900 -0.359 0.000 1.154 131 G CA 0.900 45.410 45.100 -0.984 0.000 0.784 131 G HN 0.591 nan 8.290 nan 0.000 0.538 132 Y N 1.218 121.354 120.300 -0.273 0.000 2.352 132 Y HA -0.039 4.511 4.550 0.000 0.000 0.292 132 Y C 2.705 178.548 175.900 -0.095 0.000 1.136 132 Y CA 0.800 58.818 58.100 -0.136 0.000 1.227 132 Y CB 0.053 38.464 38.460 -0.082 0.000 0.991 132 Y HN 0.048 nan 8.280 nan 0.000 0.545 133 V N 0.149 119.984 119.914 -0.131 0.000 2.427 133 V HA -0.325 3.795 4.120 0.000 0.000 0.248 133 V C 2.417 178.599 176.094 0.146 0.000 1.051 133 V CA 1.734 64.046 62.300 0.020 0.000 1.048 133 V CB -0.837 31.112 31.823 0.210 0.000 0.666 133 V HN 0.412 nan 8.190 nan 0.000 0.456 134 L N 0.701 121.945 121.223 0.035 0.000 2.030 134 L HA -0.211 4.129 4.340 0.000 0.000 0.222 134 L C 0.255 177.192 176.870 0.111 0.000 1.082 134 L CA 2.217 57.075 54.840 0.031 0.000 0.785 134 L CB -2.408 39.482 42.059 -0.283 0.000 0.895 134 L HN 0.388 nan 8.230 nan 0.000 0.439 135 P HA -0.262 nan 4.420 nan 0.000 0.222 135 P C 0.448 177.925 177.300 0.296 0.000 1.147 135 P CA 0.994 64.114 63.100 0.033 0.000 0.790 135 P CB -0.161 31.438 31.700 -0.169 0.000 0.780 136 W N 0.106 121.411 121.300 0.009 0.000 5.158 136 W HA -0.138 4.522 4.660 0.000 0.000 0.393 136 W C -0.062 176.555 176.519 0.163 0.000 1.508 136 W CA 0.088 57.485 57.345 0.088 0.000 0.901 136 W CB -1.425 28.101 29.460 0.110 0.000 2.676 136 W HN -0.041 nan 8.180 nan 0.000 1.392 137 G N 0.613 109.489 108.800 0.128 0.000 2.537 137 G HA2 0.213 4.173 3.960 0.000 0.000 0.297 137 G HA3 0.213 4.173 3.960 0.000 0.000 0.297 137 G C 0.563 175.466 174.900 0.005 0.000 1.310 137 G CA 0.019 45.200 45.100 0.134 0.000 1.027 137 G HN 0.192 nan 8.290 nan 0.000 0.505 138 Q N -1.187 118.671 119.800 0.096 0.000 2.084 138 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 138 Q C 2.508 178.708 176.000 0.334 0.000 0.978 138 Q CA 1.237 57.175 55.803 0.225 0.000 0.844 138 Q CB -0.277 28.601 28.738 0.233 0.000 0.898 138 Q HN 0.482 nan 8.270 nan 0.000 0.426 139 M N 0.179 119.928 119.600 0.248 0.000 2.132 139 M HA -0.071 4.409 4.480 0.000 0.000 0.263 139 M C 2.092 178.550 176.300 0.263 0.000 1.065 139 M CA 1.313 56.788 55.300 0.291 0.000 1.122 139 M CB -0.427 32.365 32.600 0.320 0.000 1.365 139 M HN -0.020 nan 8.290 nan 0.000 0.411 140 S N -0.113 115.640 115.700 0.089 0.000 2.353 140 S HA -0.176 4.294 4.470 0.000 0.000 0.222 140 S C 1.776 176.318 174.600 -0.097 0.000 1.035 140 S CA 1.694 59.870 58.200 -0.040 0.000 1.025 140 S CB -0.762 62.333 63.200 -0.175 0.000 0.902 140 S HN 0.579 nan 8.310 nan 0.000 0.440 141 F N 0.716 120.400 119.950 -0.443 0.000 2.084 141 F HA -0.080 4.447 4.527 0.000 0.000 0.296 141 F C 1.849 177.309 175.800 -0.566 0.000 1.111 141 F CA 1.319 58.859 58.000 -0.766 0.000 1.224 141 F CB -0.441 37.875 39.000 -1.139 0.000 0.991 141 F HN 0.214 nan 8.300 nan 0.000 0.471 142 W N 0.340 121.639 121.300 -0.001 0.000 2.418 142 W HA 0.059 4.719 4.660 0.000 0.000 0.292 142 W C 2.677 179.183 176.519 -0.022 0.000 1.213 142 W CA 1.216 58.547 57.345 -0.023 0.000 1.283 142 W CB -1.216 28.304 29.460 0.100 0.000 1.119 142 W HN 0.113 nan 8.180 nan 0.000 0.542 143 G N 0.432 109.353 108.800 0.202 0.000 2.421 143 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 143 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 143 G C 1.683 176.715 174.900 0.221 0.000 1.171 143 G CA 1.483 46.694 45.100 0.185 0.000 0.775 143 G HN 0.292 nan 8.290 nan 0.000 0.543 144 A N 0.177 123.092 122.820 0.159 0.000 1.978 144 A HA -0.021 4.299 4.320 0.000 0.000 0.220 144 A C 2.524 180.227 177.584 0.198 0.000 1.170 144 A CA 2.468 54.669 52.037 0.273 0.000 0.636 144 A CB -0.847 18.179 19.000 0.044 0.000 0.810 144 A HN 0.320 nan 8.150 nan 0.000 0.448 145 T N -0.464 114.028 114.554 -0.104 0.000 2.701 145 T HA -0.106 4.244 4.350 0.000 0.000 0.263 145 T C 1.911 176.731 174.700 0.201 0.000 1.040 145 T CA 1.527 63.587 62.100 -0.068 0.000 1.147 145 T CB -0.500 68.186 68.868 -0.303 0.000 0.865 145 T HN 0.150 nan 8.240 nan 0.000 0.426 146 V N 2.053 122.093 119.914 0.211 0.000 2.255 146 V HA -0.172 3.948 4.120 0.000 0.000 0.247 146 V C 2.544 178.770 176.094 0.220 0.000 1.051 146 V CA 1.402 63.843 62.300 0.234 0.000 1.018 146 V CB -0.627 31.337 31.823 0.236 0.000 0.641 146 V HN 0.414 nan 8.190 nan 0.000 0.445 147 I N 1.147 121.835 120.570 0.197 0.000 2.113 147 I HA -0.232 3.938 4.170 0.000 0.000 0.238 147 I C 2.867 179.129 176.117 0.241 0.000 1.070 147 I CA 2.536 63.897 61.300 0.102 0.000 1.332 147 I CB -1.951 35.941 38.000 -0.180 0.000 1.044 147 I HN 0.561 nan 8.210 nan 0.000 0.402 148 T N -0.964 113.828 114.554 0.397 0.000 2.803 148 T HA -0.162 4.188 4.350 0.000 0.000 0.269 148 T C 1.620 176.539 174.700 0.364 0.000 1.052 148 T CA 1.312 63.686 62.100 0.458 0.000 1.136 148 T CB -0.517 68.726 68.868 0.625 0.000 0.864 148 T HN 0.220 nan 8.240 nan 0.000 0.467 149 N N 0.836 119.747 118.700 0.351 0.000 2.494 149 N HA 0.164 4.904 4.740 0.000 0.000 0.182 149 N C 1.714 177.328 175.510 0.173 0.000 1.076 149 N CA 0.311 53.524 53.050 0.271 0.000 0.908 149 N CB -0.247 38.428 38.487 0.314 0.000 0.967 149 N HN 0.455 nan 8.380 nan 0.000 0.449 150 L N -0.547 120.755 121.223 0.131 0.000 2.046 150 L HA -0.113 4.227 4.340 0.000 0.000 0.208 150 L C 1.585 178.380 176.870 -0.125 0.000 1.077 150 L CA 1.054 55.868 54.840 -0.043 0.000 0.747 150 L CB -0.442 41.508 42.059 -0.182 0.000 0.896 150 L HN 0.054 nan 8.230 nan 0.000 0.432 151 F N -0.061 119.889 119.950 -0.001 0.000 2.408 151 F HA -0.187 4.340 4.527 0.000 0.000 0.300 151 F C 2.744 178.533 175.800 -0.019 0.000 1.090 151 F CA 1.177 59.166 58.000 -0.018 0.000 1.427 151 F CB -0.591 38.387 39.000 -0.037 0.000 1.070 151 F HN 0.170 nan 8.300 nan 0.000 0.549 152 S N -0.343 115.436 115.700 0.130 0.000 2.561 152 S HA 0.042 4.512 4.470 0.000 0.000 0.225 152 S C 2.059 176.708 174.600 0.082 0.000 0.977 152 S CA 0.448 58.712 58.200 0.106 0.000 0.926 152 S CB -0.451 62.824 63.200 0.124 0.000 0.769 152 S HN 0.236 nan 8.310 nan 0.000 0.533 153 A N 1.810 124.653 122.820 0.038 0.000 1.968 153 A HA 0.296 4.616 4.320 0.000 0.000 0.217 153 A C 1.023 178.601 177.584 -0.009 0.000 1.169 153 A CA 0.206 52.246 52.037 0.005 0.000 0.638 153 A CB -0.712 18.267 19.000 -0.034 0.000 0.812 153 A HN 0.621 nan 8.150 nan 0.000 0.446 154 I N 2.655 123.223 120.570 -0.004 0.000 2.741 154 I HA 0.017 4.187 4.170 0.000 0.000 0.288 154 I C -1.856 174.243 176.117 -0.030 0.000 1.192 154 I CA -1.240 60.047 61.300 -0.022 0.000 1.426 154 I CB 0.364 38.377 38.000 0.022 0.000 1.367 154 I HN 0.207 nan 8.210 nan 0.000 0.563 155 P HA -0.041 nan 4.420 nan 0.000 0.268 155 P C 0.051 177.272 177.300 -0.131 0.000 1.205 155 P CA 0.490 63.460 63.100 -0.217 0.000 0.771 155 P CB 0.579 31.956 31.700 -0.538 0.000 0.858 156 Y N 0.247 120.568 120.300 0.034 0.000 2.739 156 Y HA -0.380 4.170 4.550 0.000 0.000 0.479 156 Y C 2.002 177.929 175.900 0.045 0.000 1.139 156 Y CA 0.948 59.069 58.100 0.035 0.000 2.846 156 Y CB -1.894 36.578 38.460 0.021 0.000 1.043 156 Y HN 0.341 nan 8.280 nan 0.000 0.581 157 I N -0.177 120.517 120.570 0.207 0.000 3.059 157 I HA 0.190 4.360 4.170 0.000 0.000 0.270 157 I C 2.126 178.301 176.117 0.097 0.000 1.238 157 I CA 1.251 62.620 61.300 0.116 0.000 1.478 157 I CB -0.706 37.333 38.000 0.064 0.000 1.097 157 I HN 0.357 nan 8.210 nan 0.000 0.455 158 G N 1.891 110.758 108.800 0.110 0.000 2.672 158 G HA2 -0.439 3.521 3.960 0.000 0.000 0.218 158 G HA3 -0.439 3.521 3.960 0.000 0.000 0.218 158 G C 1.510 176.472 174.900 0.104 0.000 1.238 158 G CA 1.830 46.995 45.100 0.108 0.000 0.791 158 G HN 0.625 nan 8.290 nan 0.000 0.606 159 H N 0.657 119.760 119.070 0.054 0.000 2.390 159 H HA -0.070 4.486 4.556 0.000 0.000 0.298 159 H C 2.706 178.056 175.328 0.036 0.000 1.106 159 H CA 2.322 58.397 56.048 0.045 0.000 1.297 159 H CB -0.434 29.376 29.762 0.080 0.000 1.375 159 H HN 0.330 nan 8.280 nan 0.000 0.509 160 T N 0.949 115.497 114.554 -0.009 0.000 2.708 160 T HA -0.110 4.240 4.350 0.000 0.000 0.266 160 T C 2.287 176.962 174.700 -0.043 0.000 1.037 160 T CA 1.483 63.556 62.100 -0.045 0.000 1.146 160 T CB -0.328 68.557 68.868 0.028 0.000 0.865 160 T HN 0.257 nan 8.240 nan 0.000 0.435 161 L N 0.788 121.998 121.223 -0.022 0.000 2.083 161 L HA -0.083 4.257 4.340 0.000 0.000 0.209 161 L C 2.703 179.553 176.870 -0.034 0.000 1.083 161 L CA 0.849 55.701 54.840 0.020 0.000 0.752 161 L CB -0.900 41.170 42.059 0.018 0.000 0.899 161 L HN 0.147 nan 8.230 nan 0.000 0.433 162 V N 0.006 119.789 119.914 -0.219 0.000 2.237 162 V HA -0.285 3.835 4.120 0.000 0.000 0.245 162 V C 2.389 178.037 176.094 -0.744 0.000 1.046 162 V CA 1.899 63.846 62.300 -0.588 0.000 1.007 162 V CB -0.485 30.916 31.823 -0.703 0.000 0.638 162 V HN 0.438 nan 8.190 nan 0.000 0.445 163 E N -1.341 118.576 120.200 -0.472 0.000 2.160 163 E HA -0.283 4.067 4.350 0.000 0.000 0.195 163 E C 1.880 178.455 176.600 -0.042 0.000 0.991 163 E CA 1.599 57.905 56.400 -0.157 0.000 0.810 163 E CB -0.194 29.445 29.700 -0.102 0.000 0.742 163 E HN 0.771 nan 8.360 nan 0.000 0.466 164 W N 1.297 122.480 121.300 -0.195 0.000 2.378 164 W HA -0.142 4.518 4.660 0.000 0.000 0.313 164 W C 2.379 178.834 176.519 -0.107 0.000 1.197 164 W CA 1.962 59.233 57.345 -0.124 0.000 1.304 164 W CB -0.591 28.802 29.460 -0.112 0.000 1.148 164 W HN -0.002 nan 8.180 nan 0.000 0.494 165 A N -0.090 122.615 122.820 -0.190 0.000 1.917 165 A HA -0.243 4.077 4.320 0.000 0.000 0.219 165 A C 1.792 179.244 177.584 -0.219 0.000 1.182 165 A CA 1.863 53.703 52.037 -0.327 0.000 0.633 165 A CB -1.580 17.295 19.000 -0.208 0.000 0.819 165 A HN 0.542 nan 8.150 nan 0.000 0.448 166 W N -1.484 119.683 121.300 -0.221 0.000 2.436 166 W HA 0.230 4.890 4.660 0.000 0.000 0.284 166 W C 1.862 178.205 176.519 -0.293 0.000 1.225 166 W CA 1.001 58.202 57.345 -0.241 0.000 1.271 166 W CB -1.204 28.164 29.460 -0.153 0.000 1.114 166 W HN 0.693 nan 8.180 nan 0.000 0.559 167 G N -0.008 108.742 108.800 -0.083 0.000 2.136 167 G HA2 -0.003 3.957 3.960 0.000 0.000 0.242 167 G HA3 -0.003 3.957 3.960 0.000 0.000 0.242 167 G C 0.450 175.241 174.900 -0.181 0.000 0.989 167 G CA 0.472 45.465 45.100 -0.178 0.000 0.682 167 G HN 0.711 nan 8.290 nan 0.000 0.522 168 G N -1.777 106.928 108.800 -0.158 0.000 2.450 168 G HA2 0.549 4.509 3.960 0.000 0.000 0.273 168 G HA3 0.549 4.509 3.960 0.000 0.000 0.273 168 G C -0.065 174.627 174.900 -0.347 0.000 1.221 168 G CA 0.036 44.875 45.100 -0.434 0.000 0.900 168 G HN 0.439 nan 8.290 nan 0.000 0.483 169 F N 1.971 122.014 119.950 0.155 0.000 2.641 169 F HA 0.530 5.057 4.527 0.000 0.000 0.302 169 F C 1.138 176.948 175.800 0.017 0.000 1.098 169 F CA 0.332 58.461 58.000 0.215 0.000 1.318 169 F CB 0.636 39.722 39.000 0.143 0.000 1.035 169 F HN 0.599 nan 8.300 nan 0.000 0.551 170 S N -2.142 113.379 115.700 -0.297 0.000 2.688 170 S HA 0.309 4.779 4.470 0.000 0.000 0.269 170 S C -1.029 172.882 174.600 -1.147 0.000 1.060 170 S CA -1.291 56.218 58.200 -1.151 0.000 0.844 170 S CB 0.551 63.470 63.200 -0.468 0.000 1.095 170 S HN -0.232 nan 8.310 nan 0.000 0.466 171 V N 2.331 121.469 119.914 -1.292 0.000 2.493 171 V HA 0.398 4.518 4.120 0.000 0.000 0.292 171 V C 0.229 176.241 176.094 -0.137 0.000 1.016 171 V CA 1.178 63.048 62.300 -0.717 0.000 1.097 171 V CB 0.211 31.584 31.823 -0.749 0.000 0.947 171 V HN 0.916 nan 8.190 nan 0.000 0.479 172 D N 3.066 123.447 120.400 -0.033 0.000 3.057 172 D HA 0.171 4.811 4.640 0.000 0.000 0.328 172 D C 0.890 177.146 176.300 -0.074 0.000 1.317 172 D CA -0.659 53.392 54.000 0.085 0.000 0.973 172 D CB 1.142 41.928 40.800 -0.023 0.000 1.424 172 D HN 0.243 nan 8.370 nan 0.000 0.569 173 N N -0.044 118.567 118.700 -0.149 0.000 2.094 173 N HA -0.062 4.678 4.740 0.000 0.000 0.191 173 N C -1.358 174.014 175.510 -0.231 0.000 1.023 173 N CA 1.977 54.870 53.050 -0.262 0.000 0.857 173 N CB -0.380 37.983 38.487 -0.206 0.000 1.013 173 N HN 0.228 nan 8.380 nan 0.000 0.426 174 P HA -0.010 nan 4.420 nan 0.000 0.223 174 P C 0.698 177.864 177.300 -0.224 0.000 1.151 174 P CA 1.197 64.191 63.100 -0.177 0.000 0.787 174 P CB 0.002 31.607 31.700 -0.157 0.000 0.788 175 T N 0.452 114.844 114.554 -0.271 0.000 2.851 175 T HA -0.070 4.280 4.350 0.000 0.000 0.262 175 T C 1.773 176.155 174.700 -0.529 0.000 1.043 175 T CA 0.642 62.468 62.100 -0.456 0.000 1.140 175 T CB -0.783 67.840 68.868 -0.408 0.000 0.872 175 T HN 0.000 nan 8.240 nan 0.000 0.446 176 L N 2.141 123.147 121.223 -0.362 0.000 1.994 176 L HA -0.104 4.236 4.340 0.000 0.000 0.208 176 L C 2.702 179.528 176.870 -0.074 0.000 1.071 176 L CA 2.322 56.995 54.840 -0.279 0.000 0.745 176 L CB -1.393 40.305 42.059 -0.601 0.000 0.892 176 L HN 0.417 nan 8.230 nan 0.000 0.431 177 T N -1.528 112.966 114.554 -0.099 0.000 2.746 177 T HA -0.254 4.096 4.350 0.000 0.000 0.267 177 T C 1.929 176.697 174.700 0.114 0.000 1.039 177 T CA 1.357 63.480 62.100 0.037 0.000 1.142 177 T CB -0.731 68.124 68.868 -0.023 0.000 0.866 177 T HN 0.612 nan 8.240 nan 0.000 0.444 178 R N -0.160 120.352 120.500 0.020 0.000 2.148 178 R HA 0.030 4.370 4.340 0.000 0.000 0.227 178 R C 1.916 178.383 176.300 0.278 0.000 1.103 178 R CA 0.961 57.105 56.100 0.074 0.000 0.983 178 R CB -0.719 29.561 30.300 -0.033 0.000 0.874 178 R HN 0.277 nan 8.270 nan 0.000 0.451 179 F N 0.951 120.945 119.950 0.073 0.000 2.186 179 F HA -0.008 4.519 4.527 0.000 0.000 0.299 179 F C 2.068 177.989 175.800 0.202 0.000 1.090 179 F CA -0.039 58.017 58.000 0.094 0.000 1.307 179 F CB -0.921 38.104 39.000 0.041 0.000 1.019 179 F HN -0.035 nan 8.300 nan 0.000 0.489 180 F N 0.467 120.587 119.950 0.283 0.000 2.102 180 F HA -0.158 4.369 4.527 0.000 0.000 0.298 180 F C 2.358 178.334 175.800 0.294 0.000 1.105 180 F CA 1.415 59.584 58.000 0.281 0.000 1.239 180 F CB -0.197 38.974 39.000 0.284 0.000 0.991 180 F HN -0.075 nan 8.300 nan 0.000 0.474 181 A N 1.120 123.977 122.820 0.061 0.000 1.865 181 A HA -0.200 4.120 4.320 0.000 0.000 0.217 181 A C 2.211 179.811 177.584 0.026 0.000 1.191 181 A CA 1.903 53.892 52.037 -0.079 0.000 0.623 181 A CB -1.300 17.688 19.000 -0.020 0.000 0.826 181 A HN 0.516 nan 8.150 nan 0.000 0.444 182 L N -1.570 119.720 121.223 0.112 0.000 2.043 182 L HA -0.264 4.076 4.340 0.000 0.000 0.212 182 L C 2.715 179.660 176.870 0.126 0.000 1.075 182 L CA 2.022 56.930 54.840 0.114 0.000 0.752 182 L CB -0.696 41.435 42.059 0.120 0.000 0.891 182 L HN 0.649 nan 8.230 nan 0.000 0.432 183 H N -0.682 118.419 119.070 0.052 0.000 2.387 183 H HA -0.230 4.326 4.556 0.000 0.000 0.299 183 H C 1.959 177.311 175.328 0.040 0.000 1.090 183 H CA 1.639 57.709 56.048 0.036 0.000 1.332 183 H CB -0.184 29.626 29.762 0.080 0.000 1.386 183 H HN 0.278 nan 8.280 nan 0.000 0.516 184 F N -0.844 118.996 119.950 -0.184 0.000 2.206 184 F HA -0.106 4.421 4.527 0.000 0.000 0.298 184 F C 2.138 177.929 175.800 -0.015 0.000 1.090 184 F CA 0.677 58.555 58.000 -0.204 0.000 1.323 184 F CB 0.026 38.820 39.000 -0.343 0.000 1.028 184 F HN 0.276 nan 8.300 nan 0.000 0.492 185 L N 0.352 121.750 121.223 0.292 0.000 2.049 185 L HA -0.102 4.238 4.340 0.000 0.000 0.203 185 L C 2.029 179.020 176.870 0.201 0.000 1.074 185 L CA 1.619 56.630 54.840 0.284 0.000 0.749 185 L CB -0.936 41.205 42.059 0.136 0.000 0.907 185 L HN 0.130 nan 8.230 nan 0.000 0.439 186 L N -0.103 121.161 121.223 0.068 0.000 2.051 186 L HA -0.226 4.114 4.340 0.000 0.000 0.214 186 L C -0.121 176.705 176.870 -0.073 0.000 1.076 186 L CA 1.653 56.496 54.840 0.006 0.000 0.758 186 L CB -2.119 39.932 42.059 -0.012 0.000 0.890 186 L HN 0.265 nan 8.230 nan 0.000 0.433 187 P HA -0.199 nan 4.420 nan 0.000 0.216 187 P C 1.459 178.550 177.300 -0.349 0.000 1.150 187 P CA 1.615 64.507 63.100 -0.348 0.000 0.843 187 P CB -0.051 31.316 31.700 -0.555 0.000 0.787 188 F N -0.767 119.168 119.950 -0.025 0.000 2.259 188 F HA -0.048 4.479 4.527 0.000 0.000 0.298 188 F C 2.398 178.194 175.800 -0.006 0.000 1.088 188 F CA 0.899 58.896 58.000 -0.005 0.000 1.358 188 F CB -1.028 37.982 39.000 0.017 0.000 1.040 188 F HN -0.117 nan 8.300 nan 0.000 0.505 189 A N 0.419 123.315 122.820 0.126 0.000 1.930 189 A HA -0.098 4.222 4.320 0.000 0.000 0.217 189 A C 2.189 179.789 177.584 0.027 0.000 1.175 189 A CA 1.238 53.319 52.037 0.074 0.000 0.627 189 A CB -0.935 18.097 19.000 0.054 0.000 0.815 189 A HN 0.378 nan 8.150 nan 0.000 0.443 190 I N -0.211 120.346 120.570 -0.021 0.000 2.179 190 I HA -0.303 3.867 4.170 0.000 0.000 0.242 190 I C 3.011 179.114 176.117 -0.024 0.000 1.088 190 I CA 1.126 62.395 61.300 -0.052 0.000 1.357 190 I CB -0.360 37.578 38.000 -0.103 0.000 1.051 190 I HN 0.363 nan 8.210 nan 0.000 0.409 191 A N 0.888 123.699 122.820 -0.015 0.000 1.908 191 A HA -0.170 4.150 4.320 0.000 0.000 0.218 191 A C 2.418 180.023 177.584 0.035 0.000 1.181 191 A CA 2.077 54.122 52.037 0.012 0.000 0.627 191 A CB -1.508 17.516 19.000 0.039 0.000 0.818 191 A HN 0.483 nan 8.150 nan 0.000 0.445 192 G N 0.029 108.863 108.800 0.056 0.000 2.433 192 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 192 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 192 G C 1.492 176.414 174.900 0.036 0.000 1.186 192 G CA 1.150 46.280 45.100 0.049 0.000 0.779 192 G HN 0.482 nan 8.290 nan 0.000 0.543 193 I N 1.036 121.627 120.570 0.035 0.000 2.454 193 I HA -0.152 4.018 4.170 0.000 0.000 0.254 193 I C 2.853 178.999 176.117 0.048 0.000 1.156 193 I CA 1.160 62.486 61.300 0.043 0.000 1.433 193 I CB -0.273 37.743 38.000 0.027 0.000 1.082 193 I HN 0.094 nan 8.210 nan 0.000 0.432 194 T N 1.096 115.663 114.554 0.022 0.000 2.788 194 T HA -0.092 4.258 4.350 0.000 0.000 0.268 194 T C 1.962 176.705 174.700 0.071 0.000 1.044 194 T CA 1.039 63.161 62.100 0.038 0.000 1.139 194 T CB -0.045 68.827 68.868 0.008 0.000 0.867 194 T HN 0.148 nan 8.240 nan 0.000 0.454 195 I N 1.435 122.022 120.570 0.029 0.000 2.226 195 I HA -0.113 4.057 4.170 0.000 0.000 0.245 195 I C 2.276 178.377 176.117 -0.026 0.000 1.100 195 I CA 1.125 62.419 61.300 -0.009 0.000 1.374 195 I CB -1.096 36.894 38.000 -0.016 0.000 1.057 195 I HN 0.236 nan 8.210 nan 0.000 0.413 196 I N 0.186 120.764 120.570 0.013 0.000 2.226 196 I HA -0.294 3.876 4.170 0.000 0.000 0.245 196 I C 2.617 178.810 176.117 0.126 0.000 1.100 196 I CA 1.511 62.810 61.300 -0.002 0.000 1.374 196 I CB -1.771 36.285 38.000 0.093 0.000 1.057 196 I HN 0.281 nan 8.210 nan 0.000 0.413 197 H N 1.718 120.844 119.070 0.093 0.000 2.251 197 H HA -0.141 4.415 4.556 0.000 0.000 0.294 197 H C 2.238 177.599 175.328 0.054 0.000 1.078 197 H CA 1.946 58.076 56.048 0.137 0.000 1.246 197 H CB -0.403 29.406 29.762 0.079 0.000 1.358 197 H HN 0.177 nan 8.280 nan 0.000 0.488 198 L N -0.707 120.514 121.223 -0.003 0.000 2.191 198 L HA -0.173 4.167 4.340 0.000 0.000 0.212 198 L C 2.447 179.029 176.870 -0.478 0.000 1.103 198 L CA 1.571 56.243 54.840 -0.279 0.000 0.769 198 L CB -0.538 41.365 42.059 -0.261 0.000 0.908 198 L HN 0.380 nan 8.230 nan 0.000 0.438 199 T N -0.507 113.868 114.554 -0.297 0.000 2.777 199 T HA -0.117 4.233 4.350 0.000 0.000 0.266 199 T C 1.604 176.156 174.700 -0.248 0.000 1.040 199 T CA 1.238 63.149 62.100 -0.316 0.000 1.141 199 T CB -0.177 68.501 68.868 -0.317 0.000 0.868 199 T HN 0.090 nan 8.240 nan 0.000 0.444 200 F N 0.908 120.788 119.950 -0.116 0.000 2.146 200 F HA 0.065 4.592 4.527 0.000 0.000 0.298 200 F C 2.054 177.763 175.800 -0.151 0.000 1.096 200 F CA 0.297 58.244 58.000 -0.088 0.000 1.275 200 F CB -0.878 38.101 39.000 -0.035 0.000 1.008 200 F HN 0.069 nan 8.300 nan 0.000 0.480 201 L N 0.062 121.272 121.223 -0.022 0.000 2.013 201 L HA -0.273 4.067 4.340 0.000 0.000 0.212 201 L C 2.228 179.075 176.870 -0.038 0.000 1.073 201 L CA 2.127 56.895 54.840 -0.120 0.000 0.753 201 L CB -1.084 40.897 42.059 -0.130 0.000 0.890 201 L HN 0.274 nan 8.230 nan 0.000 0.432 202 H N -1.183 117.834 119.070 -0.088 0.000 2.560 202 H HA -0.080 4.476 4.556 0.000 0.000 0.283 202 H C 1.616 176.897 175.328 -0.079 0.000 1.028 202 H CA 0.354 56.354 56.048 -0.079 0.000 1.221 202 H CB 0.257 29.982 29.762 -0.062 0.000 1.363 202 H HN 0.441 nan 8.280 nan 0.000 0.594 203 E N 0.392 120.611 120.200 0.032 0.000 2.204 203 E HA -0.101 4.249 4.350 0.000 0.000 0.194 203 E C 2.024 178.601 176.600 -0.039 0.000 0.989 203 E CA 1.300 57.704 56.400 0.006 0.000 0.824 203 E CB 0.176 29.893 29.700 0.028 0.000 0.756 203 E HN 0.556 nan 8.360 nan 0.000 0.477 204 S N -1.820 113.803 115.700 -0.129 0.000 2.628 204 S HA 0.404 4.874 4.470 0.000 0.000 0.246 204 S C 0.982 175.513 174.600 -0.116 0.000 1.062 204 S CA 0.270 58.371 58.200 -0.164 0.000 1.028 204 S CB 1.148 64.110 63.200 -0.396 0.000 0.985 204 S HN 0.325 nan 8.310 nan 0.000 0.551 205 G N 1.449 110.189 108.800 -0.100 0.000 2.828 205 G HA2 -0.097 3.863 3.960 0.000 0.000 0.463 205 G HA3 -0.097 3.863 3.960 0.000 0.000 0.463 205 G C -0.378 174.544 174.900 0.036 0.000 1.394 205 G CA -0.484 44.607 45.100 -0.014 0.000 0.862 205 G HN 0.698 nan 8.290 nan 0.000 0.540 206 S N -0.330 115.436 115.700 0.110 0.000 2.584 206 S HA 0.348 4.818 4.470 0.000 0.000 0.270 206 S C 0.953 175.714 174.600 0.268 0.000 1.346 206 S CA 0.140 58.483 58.200 0.238 0.000 1.018 206 S CB 1.034 64.319 63.200 0.141 0.000 0.899 206 S HN 0.822 nan 8.310 nan 0.000 0.542 207 N N 0.525 119.467 118.700 0.403 0.000 2.447 207 N HA 0.322 5.062 4.740 0.000 0.000 0.271 207 N C -0.687 174.811 175.510 -0.020 0.000 1.226 207 N CA -0.585 52.599 53.050 0.224 0.000 0.980 207 N CB 0.491 39.100 38.487 0.203 0.000 1.206 207 N HN 0.789 nan 8.380 nan 0.000 0.558 208 N N -1.158 117.457 118.700 -0.142 0.000 2.455 208 N HA 0.412 5.152 4.740 0.000 0.000 0.278 208 N C -2.509 172.821 175.510 -0.300 0.000 1.291 208 N CA -1.289 51.453 53.050 -0.513 0.000 0.780 208 N CB 1.856 40.134 38.487 -0.349 0.000 1.520 208 N HN 0.192 nan 8.380 nan 0.000 0.486 209 P HA -0.158 nan 4.420 nan 0.000 0.218 209 P C 0.806 178.184 177.300 0.130 0.000 1.146 209 P CA 1.223 64.319 63.100 -0.006 0.000 0.813 209 P CB 0.281 31.985 31.700 0.007 0.000 0.778 210 L N -2.011 119.216 121.223 0.007 0.000 2.558 210 L HA 0.196 4.536 4.340 0.000 0.000 0.225 210 L C 1.730 178.611 176.870 0.019 0.000 1.128 210 L CA 0.720 55.558 54.840 -0.002 0.000 0.868 210 L CB -1.036 41.076 42.059 0.088 0.000 1.006 210 L HN 0.092 nan 8.230 nan 0.000 0.454 211 G N 1.822 110.633 108.800 0.018 0.000 2.180 211 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 211 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 211 G C 0.342 175.251 174.900 0.014 0.000 0.989 211 G CA 0.805 45.905 45.100 0.000 0.000 0.692 211 G HN 0.515 nan 8.290 nan 0.000 0.526 212 I N -2.415 118.176 120.570 0.034 0.000 2.603 212 I HA 0.787 4.957 4.170 0.000 0.000 0.300 212 I C 0.612 176.740 176.117 0.018 0.000 1.017 212 I CA -0.793 60.531 61.300 0.039 0.000 1.098 212 I CB 1.940 39.984 38.000 0.073 0.000 1.279 212 I HN 0.095 nan 8.210 nan 0.000 0.437 213 S N 2.705 118.416 115.700 0.018 0.000 2.593 213 S HA -0.013 4.457 4.470 0.000 0.000 0.300 213 S C 1.053 175.658 174.600 0.007 0.000 1.267 213 S CA 0.306 58.516 58.200 0.016 0.000 1.065 213 S CB 0.135 63.346 63.200 0.019 0.000 0.807 213 S HN 0.851 nan 8.310 nan 0.000 0.499 214 S N 2.720 118.421 115.700 0.001 0.000 2.568 214 S HA 0.177 4.647 4.470 0.000 0.000 0.232 214 S C 0.673 175.270 174.600 -0.005 0.000 0.975 214 S CA -0.415 57.778 58.200 -0.012 0.000 0.949 214 S CB 0.162 63.340 63.200 -0.037 0.000 0.829 214 S HN 0.720 nan 8.310 nan 0.000 0.479 215 D N 3.118 123.521 120.400 0.005 0.000 2.265 215 D HA -0.089 4.551 4.640 0.000 0.000 0.208 215 D C 1.863 178.165 176.300 0.004 0.000 0.977 215 D CA 1.553 55.557 54.000 0.007 0.000 0.871 215 D CB -0.248 40.559 40.800 0.012 0.000 0.925 215 D HN 0.664 nan 8.370 nan 0.000 0.485 216 S N -1.010 114.690 115.700 0.001 0.000 2.603 216 S HA -0.004 4.466 4.470 0.000 0.000 0.220 216 S C 0.474 175.069 174.600 -0.008 0.000 0.967 216 S CA -0.102 58.097 58.200 -0.001 0.000 0.920 216 S CB 0.564 63.764 63.200 0.000 0.000 0.773 216 S HN -0.028 nan 8.310 nan 0.000 0.529 217 D N 0.816 121.208 120.400 -0.013 0.000 2.934 217 D HA 0.318 4.958 4.640 0.000 0.000 0.249 217 D C -1.032 175.251 176.300 -0.029 0.000 1.293 217 D CA -0.164 53.821 54.000 -0.026 0.000 0.812 217 D CB 0.323 41.102 40.800 -0.035 0.000 1.439 217 D HN 0.156 nan 8.370 nan 0.000 0.555 218 K N 0.820 121.212 120.400 -0.013 0.000 2.166 218 K HA 0.768 5.088 4.320 0.000 0.000 0.245 218 K C 0.031 176.638 176.600 0.012 0.000 0.967 218 K CA -0.991 55.299 56.287 0.005 0.000 0.863 218 K CB 2.129 34.641 32.500 0.020 0.000 1.107 218 K HN 0.335 nan 8.250 nan 0.000 0.436 219 I N -1.743 118.859 120.570 0.053 0.000 2.802 219 I HA 0.474 4.644 4.170 0.000 0.000 0.298 219 I C -2.723 173.524 176.117 0.216 0.000 1.176 219 I CA -2.951 58.400 61.300 0.085 0.000 1.025 219 I CB 2.273 40.207 38.000 -0.110 0.000 1.243 219 I HN 0.375 nan 8.210 nan 0.000 0.424 220 P HA -0.042 nan 4.420 nan 0.000 0.265 220 P C 0.451 177.965 177.300 0.358 0.000 1.193 220 P CA 0.158 63.418 63.100 0.267 0.000 0.765 220 P CB 0.721 32.543 31.700 0.204 0.000 0.823 221 F N 3.366 123.466 119.950 0.249 0.000 2.120 221 F HA -0.195 4.332 4.527 0.000 0.000 0.300 221 F C 1.222 177.198 175.800 0.294 0.000 1.095 221 F CA 1.569 59.764 58.000 0.324 0.000 1.249 221 F CB -0.479 38.645 39.000 0.206 0.000 0.995 221 F HN 0.416 nan 8.300 nan 0.000 0.480 222 H N 1.325 120.519 119.070 0.207 0.000 2.458 222 H HA 0.300 4.856 4.556 0.000 0.000 0.330 222 H C -1.973 173.318 175.328 -0.062 0.000 1.111 222 H CA -2.634 53.438 56.048 0.039 0.000 1.245 222 H CB 1.492 31.334 29.762 0.133 0.000 1.456 222 H HN -0.116 nan 8.280 nan 0.000 0.488 223 P HA -0.014 nan 4.420 nan 0.000 0.267 223 P C 0.445 177.531 177.300 -0.357 0.000 1.289 223 P CA 0.348 63.006 63.100 -0.737 0.000 0.866 223 P CB 0.220 31.544 31.700 -0.627 0.000 1.309 224 Y N -0.096 120.032 120.300 -0.287 0.000 2.070 224 Y HA -0.221 4.329 4.550 0.000 0.000 0.280 224 Y C 2.248 177.776 175.900 -0.621 0.000 1.148 224 Y CA 1.689 59.505 58.100 -0.473 0.000 1.125 224 Y CB -1.217 36.864 38.460 -0.630 0.000 0.975 224 Y HN -0.087 nan 8.280 nan 0.000 0.492 225 Y N -0.762 119.361 120.300 -0.295 0.000 2.517 225 Y HA -0.103 4.447 4.550 0.000 0.000 0.281 225 Y C 2.570 178.106 175.900 -0.607 0.000 1.125 225 Y CA 0.436 58.238 58.100 -0.497 0.000 1.283 225 Y CB -0.187 37.890 38.460 -0.638 0.000 1.042 225 Y HN 0.131 nan 8.280 nan 0.000 0.547 226 S N -0.348 115.021 115.700 -0.553 0.000 2.368 226 S HA -0.187 4.283 4.470 0.000 0.000 0.224 226 S C 1.722 176.231 174.600 -0.152 0.000 1.029 226 S CA 1.010 59.088 58.200 -0.203 0.000 0.988 226 S CB -0.969 62.251 63.200 0.032 0.000 0.838 226 S HN 0.301 nan 8.310 nan 0.000 0.462 227 F N 2.242 122.122 119.950 -0.118 0.000 2.113 227 F HA 0.160 4.687 4.527 0.000 0.000 0.297 227 F C 2.635 178.392 175.800 -0.070 0.000 1.103 227 F CA 1.317 59.264 58.000 -0.088 0.000 1.248 227 F CB -0.334 38.582 39.000 -0.140 0.000 0.999 227 F HN 0.144 nan 8.300 nan 0.000 0.475 228 K N 0.179 120.636 120.400 0.095 0.000 2.103 228 K HA -0.200 4.120 4.320 0.000 0.000 0.207 228 K C 1.472 178.111 176.600 0.066 0.000 1.048 228 K CA 1.898 58.222 56.287 0.061 0.000 0.930 228 K CB -0.164 32.362 32.500 0.043 0.000 0.716 228 K HN 0.118 nan 8.250 nan 0.000 0.444 229 D N 0.482 120.923 120.400 0.069 0.000 2.183 229 D HA -0.065 4.575 4.640 0.000 0.000 0.203 229 D C 1.786 178.112 176.300 0.043 0.000 0.969 229 D CA 0.823 54.865 54.000 0.070 0.000 0.842 229 D CB 0.037 40.919 40.800 0.137 0.000 0.957 229 D HN 0.270 nan 8.370 nan 0.000 0.484 230 I N 0.310 120.896 120.570 0.027 0.000 2.394 230 I HA -0.192 3.978 4.170 0.000 0.000 0.251 230 I C 2.163 178.302 176.117 0.035 0.000 1.136 230 I CA 0.331 61.640 61.300 0.015 0.000 1.425 230 I CB 0.007 37.989 38.000 -0.030 0.000 1.079 230 I HN 0.028 nan 8.210 nan 0.000 0.425 231 L N 1.171 122.423 121.223 0.049 0.000 2.027 231 L HA -0.025 4.315 4.340 0.000 0.000 0.206 231 L C 2.377 179.266 176.870 0.030 0.000 1.074 231 L CA 2.232 57.100 54.840 0.047 0.000 0.745 231 L CB -1.330 40.758 42.059 0.049 0.000 0.898 231 L HN 0.157 nan 8.230 nan 0.000 0.433 232 G N -0.245 108.561 108.800 0.010 0.000 2.442 232 G HA2 -0.299 3.662 3.960 0.000 0.000 0.219 232 G HA3 -0.299 3.662 3.960 0.000 0.000 0.219 232 G C 1.581 176.494 174.900 0.023 0.000 1.141 232 G CA 1.073 46.159 45.100 -0.024 0.000 0.763 232 G HN 0.428 nan 8.290 nan 0.000 0.554 233 L N 1.634 122.884 121.223 0.044 0.000 1.976 233 L HA -0.071 4.269 4.340 0.000 0.000 0.209 233 L C 3.201 180.134 176.870 0.105 0.000 1.071 233 L CA 3.056 57.949 54.840 0.089 0.000 0.746 233 L CB -1.273 40.824 42.059 0.064 0.000 0.890 233 L HN 0.360 nan 8.230 nan 0.000 0.432 234 T N -2.701 111.895 114.554 0.069 0.000 2.833 234 T HA -0.188 4.163 4.350 0.000 0.000 0.269 234 T C 2.058 176.806 174.700 0.080 0.000 1.054 234 T CA 1.623 63.761 62.100 0.063 0.000 1.135 234 T CB -0.780 68.114 68.868 0.044 0.000 0.869 234 T HN 0.390 nan 8.240 nan 0.000 0.466 235 L N -0.368 120.905 121.223 0.083 0.000 2.056 235 L HA 0.053 4.393 4.340 0.000 0.000 0.207 235 L C 2.927 179.886 176.870 0.149 0.000 1.078 235 L CA 1.102 55.997 54.840 0.092 0.000 0.749 235 L CB -0.477 41.620 42.059 0.064 0.000 0.901 235 L HN 0.257 nan 8.230 nan 0.000 0.433 236 M N -1.082 118.645 119.600 0.212 0.000 2.492 236 M HA -0.067 4.413 4.480 0.000 0.000 0.262 236 M C 2.030 178.543 176.300 0.356 0.000 1.090 236 M CA 0.968 56.500 55.300 0.386 0.000 1.110 236 M CB -0.545 32.381 32.600 0.543 0.000 1.407 236 M HN 0.205 nan 8.290 nan 0.000 0.470 237 L N 0.191 121.526 121.223 0.188 0.000 2.240 237 L HA -0.022 4.318 4.340 0.000 0.000 0.211 237 L C 2.158 179.069 176.870 0.069 0.000 1.106 237 L CA 1.562 56.445 54.840 0.072 0.000 0.793 237 L CB -0.703 41.381 42.059 0.042 0.000 0.927 237 L HN 0.210 nan 8.230 nan 0.000 0.446 238 T N 0.268 114.882 114.554 0.100 0.000 2.674 238 T HA -0.086 4.264 4.350 0.000 0.000 0.265 238 T C -0.453 174.326 174.700 0.131 0.000 1.039 238 T CA 1.715 63.871 62.100 0.094 0.000 1.150 238 T CB -1.004 67.922 68.868 0.097 0.000 0.864 238 T HN 0.235 nan 8.240 nan 0.000 0.427 239 P HA -0.036 nan 4.420 nan 0.000 0.215 239 P C 1.345 178.797 177.300 0.253 0.000 1.157 239 P CA 0.830 64.056 63.100 0.211 0.000 0.863 239 P CB -0.181 31.665 31.700 0.245 0.000 0.787 240 F N 0.404 120.366 119.950 0.019 0.000 2.011 240 F HA -0.268 4.259 4.527 0.000 0.000 0.296 240 F C 1.929 177.698 175.800 -0.051 0.000 1.144 240 F CA 1.331 59.266 58.000 -0.107 0.000 1.185 240 F CB -0.599 38.074 39.000 -0.545 0.000 0.961 240 F HN -0.257 nan 8.300 nan 0.000 0.485 241 L N -0.107 121.008 121.223 -0.179 0.000 2.127 241 L HA -0.231 4.109 4.340 0.000 0.000 0.211 241 L C 2.324 179.147 176.870 -0.079 0.000 1.089 241 L CA 1.646 56.312 54.840 -0.290 0.000 0.757 241 L CB -1.162 40.745 42.059 -0.254 0.000 0.899 241 L HN 0.297 nan 8.230 nan 0.000 0.434 242 T N 0.264 114.870 114.554 0.087 0.000 2.737 242 T HA -0.174 4.176 4.350 0.000 0.000 0.265 242 T C 1.838 176.689 174.700 0.251 0.000 1.038 242 T CA 1.243 63.500 62.100 0.261 0.000 1.144 242 T CB -0.182 68.849 68.868 0.272 0.000 0.866 242 T HN 0.117 nan 8.240 nan 0.000 0.434 243 L N 1.465 122.811 121.223 0.205 0.000 1.976 243 L HA 0.055 4.395 4.340 0.000 0.000 0.209 243 L C 2.677 179.651 176.870 0.175 0.000 1.071 243 L CA 2.092 57.059 54.840 0.212 0.000 0.746 243 L CB -1.085 41.123 42.059 0.248 0.000 0.890 243 L HN 0.224 nan 8.230 nan 0.000 0.432 244 A N -0.836 122.059 122.820 0.125 0.000 1.940 244 A HA -0.185 4.135 4.320 0.000 0.000 0.219 244 A C 2.219 179.820 177.584 0.029 0.000 1.176 244 A CA 2.249 54.326 52.037 0.067 0.000 0.631 244 A CB -0.829 18.106 19.000 -0.108 0.000 0.814 244 A HN 0.528 nan 8.150 nan 0.000 0.446 245 L N -3.213 117.959 121.223 -0.086 0.000 2.513 245 L HA 0.193 4.533 4.340 0.000 0.000 0.222 245 L C 1.531 178.203 176.870 -0.331 0.000 1.096 245 L CA 0.367 55.069 54.840 -0.230 0.000 0.857 245 L CB 0.057 41.836 42.059 -0.465 0.000 1.026 245 L HN 0.430 nan 8.230 nan 0.000 0.469 246 F N -2.264 117.729 119.950 0.072 0.000 2.746 246 F HA 0.181 4.708 4.527 0.000 0.000 0.313 246 F C 1.239 177.076 175.800 0.062 0.000 1.095 246 F CA -0.083 57.951 58.000 0.057 0.000 1.224 246 F CB 0.960 39.987 39.000 0.046 0.000 1.060 246 F HN -0.173 nan 8.300 nan 0.000 0.584 247 S N -0.121 115.718 115.700 0.232 0.000 2.593 247 S HA 0.254 4.724 4.470 0.000 0.000 0.178 247 S C -2.167 172.538 174.600 0.174 0.000 1.114 247 S CA -0.858 57.450 58.200 0.180 0.000 1.199 247 S CB -0.140 63.161 63.200 0.170 0.000 1.564 247 S HN -0.161 nan 8.310 nan 0.000 0.407 248 P HA -0.086 nan 4.420 nan 0.000 0.217 248 P C 0.583 178.015 177.300 0.220 0.000 1.151 248 P CA 1.313 64.530 63.100 0.194 0.000 0.849 248 P CB 0.063 31.877 31.700 0.190 0.000 0.787 249 N N -1.640 117.181 118.700 0.202 0.000 2.234 249 N HA 0.080 4.820 4.740 0.000 0.000 0.227 249 N C 1.228 176.852 175.510 0.189 0.000 1.151 249 N CA -0.202 52.984 53.050 0.226 0.000 0.865 249 N CB -0.056 38.565 38.487 0.224 0.000 1.066 249 N HN 0.087 nan 8.380 nan 0.000 0.515 250 L N 0.671 121.995 121.223 0.169 0.000 2.042 250 L HA -0.039 4.301 4.340 0.000 0.000 0.210 250 L C 1.499 178.458 176.870 0.148 0.000 1.076 250 L CA 1.736 56.659 54.840 0.139 0.000 0.749 250 L CB -0.126 42.008 42.059 0.126 0.000 0.893 250 L HN 0.134 nan 8.230 nan 0.000 0.432 251 L N -0.846 120.489 121.223 0.187 0.000 2.592 251 L HA 0.289 4.629 4.340 0.000 0.000 0.227 251 L C 0.922 177.938 176.870 0.243 0.000 1.127 251 L CA -0.046 54.923 54.840 0.214 0.000 0.884 251 L CB -0.562 41.662 42.059 0.275 0.000 1.065 251 L HN 0.304 nan 8.230 nan 0.000 0.457 252 G N -1.060 107.886 108.800 0.243 0.000 2.400 252 G HA2 0.217 4.177 3.960 0.000 0.000 0.333 252 G HA3 0.217 4.177 3.960 0.000 0.000 0.333 252 G C -1.247 173.805 174.900 0.254 0.000 1.143 252 G CA -0.369 44.890 45.100 0.265 0.000 0.914 252 G HN -0.151 nan 8.290 nan 0.000 0.480 253 D N 1.701 122.252 120.400 0.252 0.000 2.390 253 D HA 0.137 4.777 4.640 0.000 0.000 0.249 253 D C -0.897 175.589 176.300 0.309 0.000 1.144 253 D CA -1.524 52.617 54.000 0.235 0.000 0.880 253 D CB 2.144 43.074 40.800 0.216 0.000 1.182 253 D HN 0.096 nan 8.370 nan 0.000 0.451 254 P HA -0.107 nan 4.420 nan 0.000 0.226 254 P C 0.950 178.457 177.300 0.344 0.000 1.153 254 P CA 0.552 63.832 63.100 0.301 0.000 0.777 254 P CB 0.539 32.316 31.700 0.129 0.000 0.794 255 E N 0.762 121.118 120.200 0.260 0.000 2.265 255 E HA -0.161 4.189 4.350 0.000 0.000 0.196 255 E C 1.582 178.337 176.600 0.258 0.000 0.996 255 E CA 0.815 57.350 56.400 0.225 0.000 0.832 255 E CB -0.881 28.928 29.700 0.182 0.000 0.756 255 E HN 0.015 nan 8.360 nan 0.000 0.491 256 N N -0.917 117.955 118.700 0.287 0.000 2.434 256 N HA 0.021 4.761 4.740 0.000 0.000 0.196 256 N C -0.424 175.182 175.510 0.161 0.000 1.183 256 N CA 0.155 53.319 53.050 0.190 0.000 0.849 256 N CB -0.048 38.502 38.487 0.105 0.000 0.992 256 N HN 0.119 nan 8.380 nan 0.000 0.460 257 F N -0.929 119.162 119.950 0.234 0.000 2.641 257 F HA 0.292 4.819 4.527 0.000 0.000 0.302 257 F C 0.320 176.328 175.800 0.347 0.000 1.098 257 F CA 0.020 58.204 58.000 0.306 0.000 1.318 257 F CB 0.628 39.747 39.000 0.198 0.000 1.035 257 F HN -0.246 nan 8.300 nan 0.000 0.551 258 T N 1.758 116.518 114.554 0.344 0.000 2.786 258 T HA 0.299 4.649 4.350 0.000 0.000 0.283 258 T C -2.547 172.094 174.700 -0.099 0.000 0.992 258 T CA -1.745 60.410 62.100 0.091 0.000 0.954 258 T CB 1.659 70.582 68.868 0.091 0.000 0.934 258 T HN -0.306 nan 8.240 nan 0.000 0.440 259 P HA 0.079 nan 4.420 nan 0.000 0.263 259 P C -0.439 176.720 177.300 -0.235 0.000 1.175 259 P CA -0.093 62.685 63.100 -0.537 0.000 0.761 259 P CB 0.313 31.641 31.700 -0.620 0.000 0.794 260 A N 3.329 126.002 122.820 -0.245 0.000 2.567 260 A HA 0.059 4.379 4.320 0.000 0.000 0.240 260 A C 0.559 177.917 177.584 -0.377 0.000 1.053 260 A CA 0.493 52.286 52.037 -0.407 0.000 0.755 260 A CB -0.563 17.864 19.000 -0.956 0.000 0.978 260 A HN 0.566 nan 8.150 nan 0.000 0.507 261 N N 3.175 121.717 118.700 -0.263 0.000 2.483 261 N HA 0.372 5.112 4.740 0.000 0.000 0.267 261 N C -2.492 172.926 175.510 -0.152 0.000 0.998 261 N CA -2.113 50.838 53.050 -0.164 0.000 0.918 261 N CB 1.963 40.445 38.487 -0.009 0.000 1.215 261 N HN 0.115 nan 8.380 nan 0.000 0.500 262 P HA 0.024 nan 4.420 nan 0.000 0.225 262 P C 1.019 178.453 177.300 0.223 0.000 1.148 262 P CA 0.902 63.815 63.100 -0.313 0.000 0.779 262 P CB 0.473 31.984 31.700 -0.315 0.000 0.780 263 L N -2.426 118.891 121.223 0.157 0.000 2.554 263 L HA 0.120 4.460 4.340 0.000 0.000 0.225 263 L C 0.258 177.194 176.870 0.110 0.000 1.104 263 L CA 0.105 55.033 54.840 0.147 0.000 0.866 263 L CB 0.327 42.419 42.059 0.054 0.000 1.047 263 L HN -0.264 nan 8.230 nan 0.000 0.468 264 V N -0.397 119.587 119.914 0.116 0.000 2.443 264 V HA 0.283 4.403 4.120 0.000 0.000 0.293 264 V C -0.191 175.703 176.094 -0.334 0.000 1.021 264 V CA -0.509 61.749 62.300 -0.070 0.000 0.848 264 V CB 1.663 33.460 31.823 -0.043 0.000 0.998 264 V HN 0.011 nan 8.190 nan 0.000 0.424 265 T N 6.882 121.030 114.554 -0.677 0.000 2.799 265 T HA 0.434 4.785 4.350 0.000 0.000 0.286 265 T C -2.405 171.924 174.700 -0.619 0.000 0.973 265 T CA -1.112 60.250 62.100 -1.230 0.000 1.035 265 T CB 1.481 69.650 68.868 -1.165 0.000 0.932 265 T HN 0.413 nan 8.240 nan 0.000 0.469 266 P HA 0.117 nan 4.420 nan 0.000 0.267 266 P C -1.750 175.411 177.300 -0.232 0.000 1.200 266 P CA -1.091 61.871 63.100 -0.229 0.000 0.772 266 P CB 0.119 31.764 31.700 -0.092 0.000 0.855 267 P HA -0.135 nan 4.420 nan 0.000 0.214 267 P C -0.339 176.625 177.300 -0.560 0.000 1.163 267 P CA 1.542 64.418 63.100 -0.373 0.000 0.883 267 P CB -0.014 31.499 31.700 -0.311 0.000 0.788 268 H N -1.509 117.555 119.070 -0.011 0.000 2.792 268 H HA 0.367 4.923 4.556 0.000 0.000 0.298 268 H C -0.320 175.023 175.328 0.026 0.000 1.042 268 H CA -0.527 55.527 56.048 0.011 0.000 1.300 268 H CB 0.118 29.889 29.762 0.016 0.000 1.431 268 H HN -0.012 nan 8.280 nan 0.000 0.496 269 I N 4.760 125.393 120.570 0.105 0.000 2.347 269 I HA 0.071 4.241 4.170 0.000 0.000 0.294 269 I C -0.198 175.978 176.117 0.099 0.000 1.090 269 I CA -0.017 61.343 61.300 0.101 0.000 1.314 269 I CB -0.069 37.994 38.000 0.105 0.000 1.423 269 I HN 0.524 nan 8.210 nan 0.000 0.503 270 K N 8.741 129.170 120.400 0.047 0.000 2.426 270 K HA 0.645 4.965 4.320 0.000 0.000 0.254 270 K C -2.860 173.663 176.600 -0.128 0.000 0.936 270 K CA -1.594 54.675 56.287 -0.029 0.000 0.801 270 K CB 2.018 34.532 32.500 0.023 0.000 1.139 270 K HN 0.107 nan 8.250 nan 0.000 0.424 271 P HA 0.040 nan 4.420 nan 0.000 0.273 271 P C -0.668 176.455 177.300 -0.295 0.000 1.250 271 P CA -0.291 62.627 63.100 -0.304 0.000 0.793 271 P CB 0.513 32.035 31.700 -0.297 0.000 1.011 272 E N 0.478 120.379 120.200 -0.499 0.000 2.418 272 E HA -0.069 4.281 4.350 0.000 0.000 0.261 272 E C 1.620 177.857 176.600 -0.605 0.000 1.070 272 E CA 0.005 56.016 56.400 -0.649 0.000 0.931 272 E CB 0.179 29.157 29.700 -1.203 0.000 0.954 272 E HN 0.660 nan 8.360 nan 0.000 0.439 273 W N 4.249 125.319 121.300 -0.384 0.000 2.308 273 W HA -0.306 4.354 4.660 0.000 0.000 0.301 273 W C 1.269 177.735 176.519 -0.087 0.000 1.220 273 W CA 1.440 58.688 57.345 -0.162 0.000 1.240 273 W CB -1.047 28.412 29.460 -0.002 0.000 1.142 273 W HN 0.621 nan 8.180 nan 0.000 0.521 274 Y N -2.173 117.473 120.300 -1.090 0.000 2.632 274 Y HA 0.161 4.711 4.550 0.000 0.000 0.301 274 Y C 1.651 177.428 175.900 -0.205 0.000 1.172 274 Y CA 0.223 57.775 58.100 -0.912 0.000 1.328 274 Y CB -1.783 35.650 38.460 -1.712 0.000 1.016 274 Y HN -0.037 nan 8.280 nan 0.000 0.529 275 F N -0.258 119.417 119.950 -0.458 0.000 2.728 275 F HA 0.312 4.839 4.527 0.000 0.000 0.314 275 F C 1.366 176.965 175.800 -0.335 0.000 1.094 275 F CA -0.755 57.035 58.000 -0.349 0.000 1.217 275 F CB -0.038 38.710 39.000 -0.420 0.000 1.056 275 F HN 0.022 nan 8.300 nan 0.000 0.577 276 L N 0.191 121.269 121.223 -0.242 0.000 1.978 276 L HA -0.290 4.050 4.340 0.000 0.000 0.218 276 L C 2.650 179.366 176.870 -0.258 0.000 1.075 276 L CA 2.476 57.214 54.840 -0.170 0.000 0.767 276 L CB -1.212 40.859 42.059 0.020 0.000 0.890 276 L HN 0.373 nan 8.230 nan 0.000 0.434 277 F N 0.174 119.985 119.950 -0.232 0.000 2.154 277 F HA -0.217 4.310 4.527 0.000 0.000 0.301 277 F C 2.338 177.919 175.800 -0.366 0.000 1.087 277 F CA 1.076 58.912 58.000 -0.273 0.000 1.274 277 F CB -1.005 37.820 39.000 -0.293 0.000 1.009 277 F HN -0.030 nan 8.300 nan 0.000 0.485 278 A N -0.473 121.250 122.820 -1.828 0.000 1.968 278 A HA -0.110 4.210 4.320 0.000 0.000 0.217 278 A C 2.126 179.175 177.584 -0.891 0.000 1.169 278 A CA 1.212 52.359 52.037 -1.483 0.000 0.638 278 A CB -1.496 16.451 19.000 -1.754 0.000 0.812 278 A HN 0.587 nan 8.150 nan 0.000 0.446 279 Y N 0.724 120.389 120.300 -1.057 0.000 2.163 279 Y HA -0.083 4.467 4.550 0.000 0.000 0.288 279 Y C 2.734 178.414 175.900 -0.367 0.000 1.136 279 Y CA 0.865 58.604 58.100 -0.603 0.000 1.147 279 Y CB -0.821 37.376 38.460 -0.438 0.000 0.987 279 Y HN 0.312 nan 8.280 nan 0.000 0.509 280 A N 0.408 123.047 122.820 -0.301 0.000 1.917 280 A HA -0.223 4.097 4.320 0.000 0.000 0.219 280 A C 2.380 179.816 177.584 -0.248 0.000 1.182 280 A CA 2.174 54.046 52.037 -0.276 0.000 0.633 280 A CB -1.215 17.670 19.000 -0.192 0.000 0.819 280 A HN 0.543 nan 8.150 nan 0.000 0.448 281 I N -0.876 119.549 120.570 -0.241 0.000 2.286 281 I HA -0.226 3.944 4.170 0.000 0.000 0.248 281 I C 2.450 178.481 176.117 -0.144 0.000 1.115 281 I CA 1.342 62.557 61.300 -0.142 0.000 1.392 281 I CB -0.334 37.596 38.000 -0.116 0.000 1.065 281 I HN 0.439 nan 8.210 nan 0.000 0.418 282 L N 1.157 122.250 121.223 -0.217 0.000 2.083 282 L HA -0.179 4.161 4.340 0.000 0.000 0.209 282 L C 2.525 179.272 176.870 -0.205 0.000 1.083 282 L CA 1.827 56.555 54.840 -0.186 0.000 0.752 282 L CB -0.494 41.459 42.059 -0.177 0.000 0.899 282 L HN 0.078 nan 8.230 nan 0.000 0.433 283 R N -0.676 119.646 120.500 -0.295 0.000 2.200 283 R HA -0.015 4.325 4.340 0.000 0.000 0.208 283 R C 2.426 178.631 176.300 -0.158 0.000 1.033 283 R CA 0.949 56.892 56.100 -0.261 0.000 1.000 283 R CB -0.421 29.656 30.300 -0.372 0.000 0.906 283 R HN 0.660 nan 8.270 nan 0.000 0.462 284 S N 1.383 117.004 115.700 -0.131 0.000 2.374 284 S HA -0.130 4.340 4.470 0.000 0.000 0.227 284 S C 1.170 175.734 174.600 -0.060 0.000 1.037 284 S CA 0.822 58.977 58.200 -0.075 0.000 1.024 284 S CB -0.320 62.856 63.200 -0.040 0.000 0.861 284 S HN 0.182 nan 8.310 nan 0.000 0.456 285 I N 4.101 124.630 120.570 -0.068 0.000 2.281 285 I HA 0.200 4.371 4.170 0.000 0.000 0.293 285 I C -1.365 174.717 176.117 -0.060 0.000 1.085 285 I CA -2.063 59.201 61.300 -0.060 0.000 1.257 285 I CB 1.274 39.234 38.000 -0.066 0.000 1.430 285 I HN 0.183 nan 8.210 nan 0.000 0.489 286 P HA -0.185 nan 4.420 nan 0.000 0.224 286 P C 0.273 177.552 177.300 -0.034 0.000 1.142 286 P CA 0.991 64.066 63.100 -0.041 0.000 0.778 286 P CB 0.057 31.740 31.700 -0.029 0.000 0.764 287 N N 0.948 119.627 118.700 -0.036 0.000 2.444 287 N HA 0.014 4.754 4.740 0.000 0.000 0.271 287 N C 1.144 176.634 175.510 -0.033 0.000 1.069 287 N CA -0.091 52.941 53.050 -0.030 0.000 0.965 287 N CB 1.101 39.569 38.487 -0.031 0.000 1.092 287 N HN -0.093 nan 8.380 nan 0.000 0.476 288 K N 3.109 123.496 120.400 -0.021 0.000 2.015 288 K HA -0.228 4.093 4.320 0.000 0.000 0.220 288 K C 1.706 178.287 176.600 -0.033 0.000 1.055 288 K CA 1.685 57.961 56.287 -0.018 0.000 0.951 288 K CB -0.181 32.319 32.500 0.002 0.000 0.725 288 K HN 0.521 nan 8.250 nan 0.000 0.449 289 L N 0.697 121.900 121.223 -0.033 0.000 2.141 289 L HA 0.011 4.351 4.340 0.000 0.000 0.209 289 L C 2.121 178.957 176.870 -0.058 0.000 1.094 289 L CA 2.175 56.987 54.840 -0.048 0.000 0.763 289 L CB -0.823 41.209 42.059 -0.046 0.000 0.908 289 L HN 0.374 nan 8.230 nan 0.000 0.437 290 G N -0.973 107.794 108.800 -0.054 0.000 2.418 290 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 290 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 290 G C 1.504 176.362 174.900 -0.071 0.000 1.158 290 G CA 0.521 45.583 45.100 -0.063 0.000 0.771 290 G HN 0.569 nan 8.290 nan 0.000 0.545 291 G N 0.377 109.136 108.800 -0.067 0.000 2.402 291 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 291 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 291 G C 1.774 176.630 174.900 -0.074 0.000 1.162 291 G CA 1.117 46.172 45.100 -0.075 0.000 0.777 291 G HN 0.306 nan 8.290 nan 0.000 0.539 292 V N 1.064 120.931 119.914 -0.078 0.000 2.255 292 V HA -0.169 3.951 4.120 0.000 0.000 0.247 292 V C 2.953 179.001 176.094 -0.077 0.000 1.051 292 V CA 1.676 63.918 62.300 -0.097 0.000 1.018 292 V CB -0.506 31.241 31.823 -0.127 0.000 0.641 292 V HN 0.358 nan 8.190 nan 0.000 0.445 293 L N 0.000 121.182 121.223 -0.069 0.000 2.012 293 L HA -0.216 4.124 4.340 0.000 0.000 0.210 293 L C 2.758 179.606 176.870 -0.037 0.000 1.073 293 L CA 1.730 56.539 54.840 -0.052 0.000 0.748 293 L CB -0.924 41.096 42.059 -0.064 0.000 0.891 293 L HN 0.382 nan 8.230 nan 0.000 0.431 294 A N 0.026 122.810 122.820 -0.061 0.000 1.883 294 A HA -0.248 4.072 4.320 0.000 0.000 0.217 294 A C 2.212 179.847 177.584 0.084 0.000 1.186 294 A CA 1.951 53.959 52.037 -0.048 0.000 0.624 294 A CB -0.747 18.213 19.000 -0.066 0.000 0.822 294 A HN 0.333 nan 8.150 nan 0.000 0.444 295 L N -0.195 121.040 121.223 0.020 0.000 2.017 295 L HA -0.049 4.291 4.340 0.000 0.000 0.208 295 L C 2.687 179.598 176.870 0.068 0.000 1.073 295 L CA 2.278 57.126 54.840 0.014 0.000 0.745 295 L CB -1.253 40.782 42.059 -0.039 0.000 0.894 295 L HN 0.374 nan 8.230 nan 0.000 0.432 296 A N -0.115 122.733 122.820 0.047 0.000 1.869 296 A HA -0.246 4.074 4.320 0.000 0.000 0.218 296 A C 2.478 180.156 177.584 0.156 0.000 1.203 296 A CA 2.692 54.775 52.037 0.077 0.000 0.638 296 A CB -1.475 17.549 19.000 0.041 0.000 0.831 296 A HN 0.635 nan 8.150 nan 0.000 0.450 297 A N 0.109 123.039 122.820 0.185 0.000 1.978 297 A HA -0.119 4.201 4.320 0.000 0.000 0.220 297 A C 2.464 180.327 177.584 0.464 0.000 1.170 297 A CA 2.489 54.708 52.037 0.304 0.000 0.636 297 A CB -1.109 18.041 19.000 0.250 0.000 0.810 297 A HN 1.242 nan 8.150 nan 0.000 0.448 298 S N -0.970 115.011 115.700 0.468 0.000 2.440 298 S HA -0.094 4.376 4.470 0.000 0.000 0.238 298 S C 1.501 176.263 174.600 0.270 0.000 1.010 298 S CA 1.689 60.104 58.200 0.359 0.000 0.972 298 S CB -0.372 62.924 63.200 0.159 0.000 0.774 298 S HN 0.289 nan 8.310 nan 0.000 0.501 299 V N 0.630 120.679 119.914 0.226 0.000 3.151 299 V HA 0.285 4.405 4.120 0.000 0.000 0.241 299 V C 2.145 178.319 176.094 0.134 0.000 1.173 299 V CA 0.417 62.824 62.300 0.178 0.000 1.154 299 V CB -0.285 31.633 31.823 0.159 0.000 0.898 299 V HN 0.409 nan 8.190 nan 0.000 0.473 300 L N 0.000 121.344 121.223 0.202 0.000 2.362 300 L HA -0.108 4.232 4.340 0.000 0.000 0.219 300 L C 2.357 179.399 176.870 0.287 0.000 1.134 300 L CA 1.085 56.096 54.840 0.286 0.000 0.807 300 L CB -0.530 41.725 42.059 0.327 0.000 0.927 300 L HN 0.355 nan 8.230 nan 0.000 0.447 301 I N 0.387 121.103 120.570 0.244 0.000 2.335 301 I HA -0.301 3.869 4.170 0.000 0.000 0.251 301 I C 2.249 178.467 176.117 0.169 0.000 1.129 301 I CA 1.543 62.974 61.300 0.218 0.000 1.402 301 I CB -0.092 38.019 38.000 0.184 0.000 1.069 301 I HN 0.137 nan 8.210 nan 0.000 0.424 302 L N -0.769 120.523 121.223 0.115 0.000 2.129 302 L HA -0.255 4.085 4.340 0.000 0.000 0.212 302 L C 2.359 179.384 176.870 0.258 0.000 1.087 302 L CA 1.500 56.423 54.840 0.139 0.000 0.757 302 L CB -0.761 41.273 42.059 -0.042 0.000 0.896 302 L HN 0.234 nan 8.230 nan 0.000 0.434 303 F N -0.527 119.592 119.950 0.282 0.000 2.293 303 F HA -0.190 4.337 4.527 0.000 0.000 0.300 303 F C 2.226 178.175 175.800 0.248 0.000 1.086 303 F CA 0.669 58.842 58.000 0.288 0.000 1.375 303 F CB -0.061 39.075 39.000 0.227 0.000 1.045 303 F HN 0.010 nan 8.300 nan 0.000 0.516 304 L N -0.601 120.841 121.223 0.364 0.000 2.240 304 L HA -0.158 4.182 4.340 0.000 0.000 0.211 304 L C 2.270 179.163 176.870 0.039 0.000 1.106 304 L CA 0.076 55.099 54.840 0.304 0.000 0.793 304 L CB -0.426 41.775 42.059 0.237 0.000 0.927 304 L HN 0.100 nan 8.230 nan 0.000 0.446 305 I N 0.812 121.292 120.570 -0.151 0.000 2.113 305 I HA -0.248 3.922 4.170 0.000 0.000 0.242 305 I C -0.068 175.578 176.117 -0.785 0.000 1.057 305 I CA 2.074 63.051 61.300 -0.538 0.000 1.314 305 I CB -2.629 34.876 38.000 -0.825 0.000 1.022 305 I HN 0.188 nan 8.210 nan 0.000 0.408 306 P HA -0.155 nan 4.420 nan 0.000 0.219 306 P C 1.486 178.447 177.300 -0.565 0.000 1.146 306 P CA 1.366 64.029 63.100 -0.729 0.000 0.808 306 P CB -0.166 31.050 31.700 -0.805 0.000 0.779 307 F N -2.064 117.832 119.950 -0.091 0.000 2.765 307 F HA 0.175 4.702 4.527 0.000 0.000 0.302 307 F C 1.539 177.320 175.800 -0.032 0.000 1.111 307 F CA 0.473 58.454 58.000 -0.031 0.000 1.359 307 F CB -0.658 38.337 39.000 -0.008 0.000 1.097 307 F HN -0.154 nan 8.300 nan 0.000 0.577 308 L N -1.021 120.214 121.223 0.020 0.000 2.857 308 L HA 0.188 4.528 4.340 0.000 0.000 0.249 308 L C -0.129 176.732 176.870 -0.014 0.000 1.172 308 L CA -0.184 54.659 54.840 0.005 0.000 0.980 308 L CB -0.366 41.672 42.059 -0.035 0.000 1.299 308 L HN 0.013 nan 8.230 nan 0.000 0.535 309 H N 1.208 120.224 119.070 -0.089 0.000 2.864 309 H HA 0.168 4.724 4.556 0.000 0.000 0.281 309 H C 0.758 176.072 175.328 -0.023 0.000 1.093 309 H CA 0.139 56.156 56.048 -0.052 0.000 1.453 309 H CB 0.744 30.519 29.762 0.021 0.000 1.462 309 H HN -0.130 nan 8.280 nan 0.000 0.480 310 K N 2.659 122.878 120.400 -0.302 0.000 2.399 310 K HA 0.053 4.374 4.320 0.000 0.000 0.196 310 K C 0.704 177.148 176.600 -0.260 0.000 1.103 310 K CA 0.011 56.188 56.287 -0.184 0.000 0.986 310 K CB 0.392 32.835 32.500 -0.095 0.000 0.952 310 K HN 0.496 nan 8.250 nan 0.000 0.541 311 S N 1.537 116.932 115.700 -0.508 0.000 2.563 311 S HA 0.006 4.476 4.470 0.000 0.000 0.284 311 S C 1.029 175.523 174.600 -0.177 0.000 1.331 311 S CA 0.091 58.090 58.200 -0.336 0.000 1.047 311 S CB 0.590 63.561 63.200 -0.382 0.000 0.859 311 S HN 0.023 nan 8.310 nan 0.000 0.514 312 K N 2.048 122.398 120.400 -0.084 0.000 2.426 312 K HA 0.154 4.474 4.320 0.000 0.000 0.193 312 K C 0.246 176.825 176.600 -0.036 0.000 1.028 312 K CA 0.454 56.687 56.287 -0.092 0.000 1.047 312 K CB 0.145 32.514 32.500 -0.218 0.000 0.821 312 K HN 0.662 nan 8.250 nan 0.000 0.513 313 Q N -0.076 119.734 119.800 0.018 0.000 2.301 313 Q HA 0.293 4.633 4.340 0.000 0.000 0.267 313 Q C 0.750 176.801 176.000 0.086 0.000 1.035 313 Q CA -0.400 55.435 55.803 0.053 0.000 0.856 313 Q CB 2.474 31.266 28.738 0.090 0.000 1.337 313 Q HN -0.055 nan 8.270 nan 0.000 0.450 314 R N 0.439 120.946 120.500 0.010 0.000 2.052 314 R HA -0.039 4.301 4.340 0.000 0.000 0.226 314 R C 0.920 177.131 176.300 -0.148 0.000 1.145 314 R CA 1.693 57.731 56.100 -0.102 0.000 0.952 314 R CB -0.016 30.170 30.300 -0.189 0.000 0.847 314 R HN 0.803 nan 8.270 nan 0.000 0.431 315 T N -2.612 111.845 114.554 -0.162 0.000 2.849 315 T HA 0.229 4.579 4.350 0.000 0.000 0.276 315 T C 0.943 175.395 174.700 -0.413 0.000 0.971 315 T CA -0.656 61.265 62.100 -0.299 0.000 0.949 315 T CB 1.083 69.823 68.868 -0.214 0.000 1.093 315 T HN 0.134 nan 8.240 nan 0.000 0.545 316 M N 0.258 119.394 119.600 -0.772 0.000 2.383 316 M HA 0.115 4.595 4.480 0.000 0.000 0.247 316 M C 1.752 177.666 176.300 -0.644 0.000 1.117 316 M CA -0.159 54.671 55.300 -0.784 0.000 0.995 316 M CB -0.144 31.700 32.600 -1.260 0.000 1.480 316 M HN 0.755 nan 8.290 nan 0.000 0.485 317 T N 0.572 114.773 114.554 -0.588 0.000 2.720 317 T HA -0.114 4.236 4.350 0.000 0.000 0.268 317 T C 0.840 175.317 174.700 -0.372 0.000 1.037 317 T CA 1.504 63.319 62.100 -0.474 0.000 1.144 317 T CB -0.215 68.225 68.868 -0.714 0.000 0.864 317 T HN 0.408 nan 8.240 nan 0.000 0.444 318 F N 0.720 120.653 119.950 -0.029 0.000 2.750 318 F HA 0.382 4.909 4.527 0.000 0.000 0.297 318 F C 0.861 176.652 175.800 -0.014 0.000 1.138 318 F CA -0.654 57.346 58.000 0.000 0.000 1.346 318 F CB 0.314 39.322 39.000 0.013 0.000 0.965 318 F HN -0.303 nan 8.300 nan 0.000 0.514 319 R N 1.787 122.323 120.500 0.061 0.000 2.564 319 R HA 0.178 4.518 4.340 0.000 0.000 0.282 319 R C -2.002 174.321 176.300 0.039 0.000 1.573 319 R CA -1.399 54.721 56.100 0.033 0.000 1.588 319 R CB 0.573 30.852 30.300 -0.036 0.000 1.154 319 R HN -0.027 nan 8.270 nan 0.000 0.606 320 P HA -0.218 nan 4.420 nan 0.000 0.216 320 P C 1.140 178.498 177.300 0.095 0.000 1.150 320 P CA 1.315 64.474 63.100 0.098 0.000 0.843 320 P CB 0.380 32.136 31.700 0.093 0.000 0.787 321 L N -0.516 120.750 121.223 0.071 0.000 2.027 321 L HA -0.100 4.240 4.340 0.000 0.000 0.206 321 L C 2.775 179.690 176.870 0.075 0.000 1.074 321 L CA 1.634 56.511 54.840 0.061 0.000 0.745 321 L CB -1.291 40.792 42.059 0.039 0.000 0.898 321 L HN -0.006 nan 8.230 nan 0.000 0.433 322 S N -0.503 115.251 115.700 0.090 0.000 2.382 322 S HA -0.224 4.246 4.470 0.000 0.000 0.228 322 S C 1.940 176.663 174.600 0.205 0.000 1.027 322 S CA 1.223 59.531 58.200 0.180 0.000 0.991 322 S CB -0.199 63.082 63.200 0.135 0.000 0.823 322 S HN 0.428 nan 8.310 nan 0.000 0.469 323 Q N 0.347 120.233 119.800 0.142 0.000 2.096 323 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 323 Q C 2.327 178.553 176.000 0.377 0.000 0.982 323 Q CA 1.779 57.733 55.803 0.252 0.000 0.850 323 Q CB -0.521 28.394 28.738 0.294 0.000 0.901 323 Q HN 0.510 nan 8.270 nan 0.000 0.422 324 T N 1.386 116.108 114.554 0.281 0.000 2.708 324 T HA -0.143 4.207 4.350 0.000 0.000 0.266 324 T C 1.735 176.539 174.700 0.173 0.000 1.037 324 T CA 0.869 63.128 62.100 0.265 0.000 1.146 324 T CB -0.314 68.641 68.868 0.144 0.000 0.865 324 T HN 0.073 nan 8.240 nan 0.000 0.435 325 L N 0.677 121.929 121.223 0.048 0.000 2.081 325 L HA -0.006 4.334 4.340 0.000 0.000 0.212 325 L C 1.982 178.771 176.870 -0.135 0.000 1.080 325 L CA 1.463 56.200 54.840 -0.171 0.000 0.754 325 L CB -0.938 40.862 42.059 -0.430 0.000 0.893 325 L HN 0.270 nan 8.230 nan 0.000 0.433 326 F N -1.450 118.481 119.950 -0.031 0.000 2.113 326 F HA -0.232 4.295 4.527 0.000 0.000 0.297 326 F C 1.908 177.553 175.800 -0.257 0.000 1.103 326 F CA 1.591 59.555 58.000 -0.059 0.000 1.248 326 F CB -0.566 38.309 39.000 -0.208 0.000 0.999 326 F HN 0.083 nan 8.300 nan 0.000 0.475 327 W N 0.435 121.822 121.300 0.145 0.000 2.425 327 W HA -0.064 4.596 4.660 0.000 0.000 0.277 327 W C 2.252 178.717 176.519 -0.090 0.000 1.231 327 W CA 0.567 57.911 57.345 -0.001 0.000 1.248 327 W CB -0.500 29.028 29.460 0.113 0.000 1.117 327 W HN 0.038 nan 8.180 nan 0.000 0.568 328 L N -0.415 120.861 121.223 0.088 0.000 2.017 328 L HA -0.247 4.093 4.340 0.000 0.000 0.208 328 L C 2.461 179.292 176.870 -0.065 0.000 1.073 328 L CA 0.973 55.821 54.840 0.013 0.000 0.745 328 L CB -1.061 40.976 42.059 -0.037 0.000 0.894 328 L HN 0.053 nan 8.230 nan 0.000 0.432 329 L N -0.400 120.720 121.223 -0.172 0.000 2.013 329 L HA -0.212 4.128 4.340 0.000 0.000 0.212 329 L C 2.396 179.140 176.870 -0.210 0.000 1.073 329 L CA 1.739 56.458 54.840 -0.203 0.000 0.753 329 L CB -0.500 41.394 42.059 -0.277 0.000 0.890 329 L HN -0.055 nan 8.230 nan 0.000 0.432 330 V N -0.075 119.643 119.914 -0.326 0.000 2.295 330 V HA -0.316 3.804 4.120 0.000 0.000 0.246 330 V C 2.779 178.832 176.094 -0.068 0.000 1.049 330 V CA 1.756 63.914 62.300 -0.236 0.000 1.024 330 V CB -1.404 30.313 31.823 -0.176 0.000 0.648 330 V HN 0.623 nan 8.190 nan 0.000 0.447 331 A N 0.001 122.825 122.820 0.006 0.000 1.933 331 A HA -0.265 4.055 4.320 0.000 0.000 0.218 331 A C 2.190 179.784 177.584 0.016 0.000 1.175 331 A CA 1.960 54.015 52.037 0.030 0.000 0.628 331 A CB -0.785 18.246 19.000 0.052 0.000 0.814 331 A HN 0.581 nan 8.150 nan 0.000 0.444 332 N N 0.176 118.877 118.700 0.002 0.000 2.149 332 N HA -0.113 4.627 4.740 0.000 0.000 0.188 332 N C 1.682 177.198 175.510 0.010 0.000 1.019 332 N CA 1.466 54.531 53.050 0.025 0.000 0.857 332 N CB -0.243 38.264 38.487 0.033 0.000 0.997 332 N HN 0.533 nan 8.380 nan 0.000 0.426 333 L N 0.605 121.797 121.223 -0.051 0.000 2.141 333 L HA -0.074 4.266 4.340 0.000 0.000 0.209 333 L C 2.522 179.358 176.870 -0.058 0.000 1.094 333 L CA 0.392 55.151 54.840 -0.135 0.000 0.763 333 L CB -0.287 41.597 42.059 -0.291 0.000 0.908 333 L HN 0.208 nan 8.230 nan 0.000 0.437 334 L N -0.248 120.968 121.223 -0.013 0.000 2.017 334 L HA -0.257 4.084 4.340 0.000 0.000 0.208 334 L C 2.508 179.454 176.870 0.127 0.000 1.073 334 L CA 1.629 56.496 54.840 0.046 0.000 0.745 334 L CB -0.179 41.901 42.059 0.035 0.000 0.894 334 L HN 0.237 nan 8.230 nan 0.000 0.432 335 I N -0.371 120.283 120.570 0.140 0.000 2.179 335 I HA -0.369 3.802 4.170 0.000 0.000 0.242 335 I C 2.460 178.723 176.117 0.243 0.000 1.088 335 I CA 1.310 62.777 61.300 0.278 0.000 1.357 335 I CB -0.188 37.950 38.000 0.230 0.000 1.051 335 I HN 0.253 nan 8.210 nan 0.000 0.409 336 L N -0.082 121.208 121.223 0.111 0.000 2.042 336 L HA -0.239 4.101 4.340 0.000 0.000 0.210 336 L C 2.628 179.530 176.870 0.052 0.000 1.076 336 L CA 1.607 56.473 54.840 0.042 0.000 0.749 336 L CB -0.910 41.153 42.059 0.008 0.000 0.893 336 L HN 0.275 nan 8.230 nan 0.000 0.432 337 T N -1.209 113.415 114.554 0.117 0.000 2.652 337 T HA -0.269 4.081 4.350 0.000 0.000 0.267 337 T C 1.302 176.079 174.700 0.129 0.000 1.039 337 T CA 1.833 64.018 62.100 0.142 0.000 1.153 337 T CB -0.441 68.535 68.868 0.180 0.000 0.863 337 T HN 0.546 nan 8.240 nan 0.000 0.428 338 W N 2.111 123.405 121.300 -0.010 0.000 2.333 338 W HA -0.122 4.538 4.660 0.000 0.000 0.316 338 W C 1.707 178.157 176.519 -0.115 0.000 1.215 338 W CA 0.648 57.965 57.345 -0.047 0.000 1.278 338 W CB -0.716 28.727 29.460 -0.030 0.000 1.154 338 W HN 0.061 nan 8.180 nan 0.000 0.486 339 I N 1.546 121.821 120.570 -0.491 0.000 2.335 339 I HA -0.202 3.968 4.170 0.000 0.000 0.251 339 I C 2.491 178.303 176.117 -0.509 0.000 1.129 339 I CA 1.903 62.744 61.300 -0.765 0.000 1.402 339 I CB -2.064 35.692 38.000 -0.407 0.000 1.069 339 I HN 0.286 nan 8.210 nan 0.000 0.424 340 G N 0.181 108.821 108.800 -0.267 0.000 2.509 340 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 340 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 340 G C 1.559 176.400 174.900 -0.098 0.000 1.124 340 G CA 0.940 45.955 45.100 -0.142 0.000 0.776 340 G HN 0.555 nan 8.290 nan 0.000 0.547 341 S N -0.996 114.587 115.700 -0.194 0.000 2.556 341 S HA 0.278 4.748 4.470 0.000 0.000 0.216 341 S C 0.723 175.162 174.600 -0.269 0.000 0.970 341 S CA -0.267 57.845 58.200 -0.147 0.000 0.912 341 S CB 0.294 63.451 63.200 -0.071 0.000 0.790 341 S HN 0.185 nan 8.310 nan 0.000 0.504 342 Q N 2.162 121.665 119.800 -0.495 0.000 2.204 342 Q HA 0.566 4.906 4.340 0.000 0.000 0.254 342 Q C -2.712 173.060 176.000 -0.379 0.000 0.981 342 Q CA -2.387 53.015 55.803 -0.667 0.000 0.897 342 Q CB 0.607 28.355 28.738 -1.649 0.000 1.273 342 Q HN 0.212 nan 8.270 nan 0.000 0.464 343 P HA 0.090 nan 4.420 nan 0.000 0.277 343 P C -0.238 177.093 177.300 0.052 0.000 1.240 343 P CA -0.425 62.683 63.100 0.014 0.000 0.798 343 P CB 0.585 32.355 31.700 0.117 0.000 0.979 344 V N -0.764 119.178 119.914 0.047 0.000 2.324 344 V HA 0.275 4.395 4.120 0.000 0.000 0.244 344 V C 0.111 176.260 176.094 0.091 0.000 1.144 344 V CA 0.279 62.604 62.300 0.041 0.000 1.158 344 V CB -1.627 30.195 31.823 -0.002 0.000 1.254 344 V HN 0.487 nan 8.190 nan 0.000 0.492 345 E N 1.436 121.728 120.200 0.154 0.000 2.390 345 E HA 0.351 4.701 4.350 0.000 0.000 0.280 345 E C -1.111 175.530 176.600 0.067 0.000 0.992 345 E CA -1.044 55.429 56.400 0.121 0.000 0.790 345 E CB 1.772 31.548 29.700 0.127 0.000 1.248 345 E HN 0.837 nan 8.360 nan 0.000 0.447 346 H N 3.073 122.108 119.070 -0.057 0.000 2.972 346 H HA 0.048 4.604 4.556 0.000 0.000 0.343 346 H C -1.475 173.664 175.328 -0.316 0.000 1.054 346 H CA -0.640 55.332 56.048 -0.126 0.000 1.412 346 H CB 0.905 30.615 29.762 -0.086 0.000 1.385 346 H HN 0.259 nan 8.280 nan 0.000 0.600 347 P HA -0.055 nan 4.420 nan 0.000 0.245 347 P C 1.157 178.218 177.300 -0.398 0.000 1.203 347 P CA 0.625 63.086 63.100 -1.064 0.000 0.792 347 P CB 0.190 31.350 31.700 -0.900 0.000 0.997 348 F N 0.962 120.778 119.950 -0.223 0.000 2.063 348 F HA -0.244 4.283 4.527 0.000 0.000 0.298 348 F C 2.518 178.218 175.800 -0.166 0.000 1.105 348 F CA 0.832 58.688 58.000 -0.240 0.000 1.215 348 F CB -1.173 37.658 39.000 -0.280 0.000 0.972 348 F HN -0.227 nan 8.300 nan 0.000 0.483 349 I N -0.290 120.334 120.570 0.090 0.000 2.151 349 I HA -0.321 3.849 4.170 0.000 0.000 0.243 349 I C 2.401 178.537 176.117 0.032 0.000 1.080 349 I CA 1.310 62.634 61.300 0.040 0.000 1.339 349 I CB -0.480 37.548 38.000 0.047 0.000 1.039 349 I HN 0.153 nan 8.210 nan 0.000 0.409 350 I N 0.936 121.534 120.570 0.047 0.000 2.233 350 I HA -0.219 3.951 4.170 0.000 0.000 0.243 350 I C 2.292 178.437 176.117 0.046 0.000 1.093 350 I CA 1.530 62.861 61.300 0.051 0.000 1.380 350 I CB -0.232 37.817 38.000 0.081 0.000 1.067 350 I HN 0.069 nan 8.210 nan 0.000 0.413 351 I N 0.330 120.929 120.570 0.049 0.000 2.208 351 I HA -0.264 3.906 4.170 0.000 0.000 0.245 351 I C 2.508 178.663 176.117 0.063 0.000 1.097 351 I CA 1.494 62.845 61.300 0.085 0.000 1.363 351 I CB -1.275 36.816 38.000 0.152 0.000 1.051 351 I HN 0.378 nan 8.210 nan 0.000 0.413 352 G N 0.242 109.052 108.800 0.018 0.000 2.433 352 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 352 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 352 G C 1.539 176.444 174.900 0.009 0.000 1.186 352 G CA 0.472 45.561 45.100 -0.017 0.000 0.779 352 G HN 0.417 nan 8.290 nan 0.000 0.543 353 Q N -0.645 119.164 119.800 0.015 0.000 2.170 353 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 353 Q C 2.709 178.741 176.000 0.053 0.000 0.976 353 Q CA 0.953 56.773 55.803 0.028 0.000 0.858 353 Q CB -0.190 28.560 28.738 0.019 0.000 0.907 353 Q HN 0.338 nan 8.270 nan 0.000 0.433 354 M N 0.296 119.930 119.600 0.056 0.000 2.066 354 M HA -0.129 4.351 4.480 0.000 0.000 0.259 354 M C 2.423 178.772 176.300 0.083 0.000 1.074 354 M CA 1.751 57.090 55.300 0.066 0.000 1.114 354 M CB -1.398 31.242 32.600 0.066 0.000 1.306 354 M HN 0.268 nan 8.290 nan 0.000 0.411 355 A N -0.019 122.851 122.820 0.084 0.000 1.917 355 A HA -0.175 4.145 4.320 0.000 0.000 0.219 355 A C 2.501 180.158 177.584 0.122 0.000 1.182 355 A CA 2.459 54.551 52.037 0.092 0.000 0.633 355 A CB -0.951 18.098 19.000 0.081 0.000 0.819 355 A HN 0.549 nan 8.150 nan 0.000 0.448 356 S N -0.612 115.158 115.700 0.118 0.000 2.343 356 S HA -0.147 4.323 4.470 0.000 0.000 0.219 356 S C 1.872 176.677 174.600 0.342 0.000 1.033 356 S CA 1.430 59.752 58.200 0.202 0.000 1.014 356 S CB -0.529 62.766 63.200 0.158 0.000 0.915 356 S HN 0.477 nan 8.310 nan 0.000 0.435 357 L N 2.453 123.811 121.223 0.226 0.000 2.043 357 L HA -0.141 4.199 4.340 0.000 0.000 0.212 357 L C 2.367 179.357 176.870 0.201 0.000 1.075 357 L CA 2.252 57.217 54.840 0.208 0.000 0.752 357 L CB -1.096 41.028 42.059 0.107 0.000 0.891 357 L HN 0.430 nan 8.230 nan 0.000 0.432 358 S N -2.171 113.617 115.700 0.146 0.000 2.428 358 S HA -0.232 4.238 4.470 0.000 0.000 0.230 358 S C 2.012 176.655 174.600 0.072 0.000 1.014 358 S CA 0.887 59.138 58.200 0.086 0.000 0.957 358 S CB -1.152 62.081 63.200 0.054 0.000 0.784 358 S HN 0.576 nan 8.310 nan 0.000 0.499 359 Y N 2.155 122.446 120.300 -0.015 0.000 2.070 359 Y HA -0.113 4.437 4.550 0.000 0.000 0.280 359 Y C 1.769 177.561 175.900 -0.181 0.000 1.148 359 Y CA 1.394 59.409 58.100 -0.142 0.000 1.125 359 Y CB -0.795 37.529 38.460 -0.226 0.000 0.975 359 Y HN 0.222 nan 8.280 nan 0.000 0.492 360 F N -0.169 119.777 119.950 -0.008 0.000 2.293 360 F HA -0.171 4.356 4.527 0.000 0.000 0.300 360 F C 2.403 178.143 175.800 -0.100 0.000 1.086 360 F CA 1.737 59.682 58.000 -0.092 0.000 1.375 360 F CB -0.834 38.195 39.000 0.049 0.000 1.045 360 F HN 0.010 nan 8.300 nan 0.000 0.516 361 T N 0.625 115.235 114.554 0.094 0.000 2.701 361 T HA -0.127 4.223 4.350 0.000 0.000 0.263 361 T C 2.147 176.809 174.700 -0.063 0.000 1.040 361 T CA 1.350 63.466 62.100 0.025 0.000 1.147 361 T CB -0.431 68.450 68.868 0.021 0.000 0.865 361 T HN 0.148 nan 8.240 nan 0.000 0.426 362 I N 0.888 121.375 120.570 -0.138 0.000 2.151 362 I HA -0.185 3.985 4.170 0.000 0.000 0.243 362 I C 2.328 178.337 176.117 -0.180 0.000 1.080 362 I CA 1.419 62.571 61.300 -0.247 0.000 1.339 362 I CB -0.459 37.347 38.000 -0.323 0.000 1.039 362 I HN 0.198 nan 8.210 nan 0.000 0.409 363 L N -0.054 121.081 121.223 -0.146 0.000 2.044 363 L HA -0.175 4.165 4.340 0.000 0.000 0.205 363 L C 2.456 179.337 176.870 0.019 0.000 1.075 363 L CA 1.248 56.074 54.840 -0.024 0.000 0.747 363 L CB -0.399 41.522 42.059 -0.230 0.000 0.903 363 L HN 0.256 nan 8.230 nan 0.000 0.435 364 L N -1.016 120.210 121.223 0.006 0.000 2.240 364 L HA -0.064 4.276 4.340 0.000 0.000 0.211 364 L C 1.971 178.862 176.870 0.035 0.000 1.106 364 L CA 0.988 55.854 54.840 0.043 0.000 0.793 364 L CB 0.079 42.186 42.059 0.079 0.000 0.927 364 L HN 0.257 nan 8.230 nan 0.000 0.446 365 I N -2.073 118.506 120.570 0.015 0.000 3.650 365 I HA -0.068 4.102 4.170 0.000 0.000 0.261 365 I C 1.997 178.106 176.117 -0.013 0.000 1.154 365 I CA 0.049 61.352 61.300 0.005 0.000 1.418 365 I CB 0.044 38.043 38.000 -0.002 0.000 1.539 365 I HN -0.048 nan 8.210 nan 0.000 0.449 366 L N 0.553 121.738 121.223 -0.063 0.000 2.012 366 L HA -0.208 4.132 4.340 0.000 0.000 0.210 366 L C 2.631 179.452 176.870 -0.080 0.000 1.073 366 L CA 1.952 56.724 54.840 -0.113 0.000 0.748 366 L CB -0.683 41.245 42.059 -0.219 0.000 0.891 366 L HN 0.187 nan 8.230 nan 0.000 0.431 367 F N 0.569 120.478 119.950 -0.069 0.000 2.069 367 F HA -0.173 4.354 4.527 0.000 0.000 0.298 367 F C 0.103 175.853 175.800 -0.083 0.000 1.113 367 F CA 1.524 59.476 58.000 -0.080 0.000 1.214 367 F CB -1.314 37.625 39.000 -0.102 0.000 0.978 367 F HN 0.152 nan 8.300 nan 0.000 0.474 368 P HA -0.092 nan 4.420 nan 0.000 0.217 368 P C 1.396 178.709 177.300 0.022 0.000 1.151 368 P CA 1.696 64.821 63.100 0.043 0.000 0.828 368 P CB -0.269 31.450 31.700 0.032 0.000 0.788 369 T N 1.233 115.801 114.554 0.022 0.000 2.622 369 T HA -0.103 4.247 4.350 0.000 0.000 0.266 369 T C 1.933 176.637 174.700 0.006 0.000 1.047 369 T CA 1.208 63.312 62.100 0.006 0.000 1.159 369 T CB -0.673 68.192 68.868 -0.004 0.000 0.863 369 T HN -0.061 nan 8.240 nan 0.000 0.422 370 I N 1.668 122.243 120.570 0.009 0.000 2.264 370 I HA -0.116 4.054 4.170 0.000 0.000 0.248 370 I C 2.850 178.978 176.117 0.019 0.000 1.111 370 I CA 1.319 62.627 61.300 0.013 0.000 1.382 370 I CB -1.890 36.117 38.000 0.012 0.000 1.060 370 I HN 0.336 nan 8.210 nan 0.000 0.418 371 G N 0.075 108.886 108.800 0.017 0.000 2.422 371 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 371 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 371 G C 1.706 176.585 174.900 -0.035 0.000 1.146 371 G CA 1.343 46.422 45.100 -0.036 0.000 0.769 371 G HN 0.331 nan 8.290 nan 0.000 0.547 372 T N 0.844 115.387 114.554 -0.019 0.000 2.812 372 T HA -0.065 4.285 4.350 0.000 0.000 0.264 372 T C 2.224 176.929 174.700 0.008 0.000 1.042 372 T CA 1.022 63.119 62.100 -0.006 0.000 1.140 372 T CB -0.196 68.671 68.868 -0.002 0.000 0.870 372 T HN 0.126 nan 8.240 nan 0.000 0.445 373 L N 1.501 122.729 121.223 0.008 0.000 2.046 373 L HA -0.018 4.322 4.340 0.000 0.000 0.208 373 L C 2.205 179.085 176.870 0.018 0.000 1.077 373 L CA 1.819 56.666 54.840 0.011 0.000 0.747 373 L CB -0.635 41.428 42.059 0.007 0.000 0.896 373 L HN 0.244 nan 8.230 nan 0.000 0.432 374 E N -0.805 119.407 120.200 0.019 0.000 2.106 374 E HA -0.188 4.162 4.350 0.000 0.000 0.192 374 E C 1.860 178.490 176.600 0.050 0.000 0.984 374 E CA 0.954 57.371 56.400 0.029 0.000 0.806 374 E CB -0.046 29.669 29.700 0.026 0.000 0.750 374 E HN 0.532 nan 8.360 nan 0.000 0.458 375 N N 0.923 119.657 118.700 0.057 0.000 2.120 375 N HA -0.147 4.593 4.740 0.000 0.000 0.188 375 N C 1.450 177.028 175.510 0.114 0.000 1.024 375 N CA 1.055 54.176 53.050 0.118 0.000 0.852 375 N CB -0.066 38.475 38.487 0.090 0.000 1.003 375 N HN 0.139 nan 8.380 nan 0.000 0.424 376 K N 0.336 120.772 120.400 0.060 0.000 2.097 376 K HA 0.041 4.361 4.320 0.000 0.000 0.205 376 K C 1.847 178.450 176.600 0.006 0.000 1.050 376 K CA 0.832 57.140 56.287 0.035 0.000 0.938 376 K CB -0.115 32.398 32.500 0.022 0.000 0.718 376 K HN 0.191 nan 8.250 nan 0.000 0.442 377 M N 0.512 120.116 119.600 0.007 0.000 2.630 377 M HA -0.060 4.421 4.480 0.000 0.000 0.254 377 M C 1.413 177.690 176.300 -0.038 0.000 1.092 377 M CA 0.993 56.287 55.300 -0.010 0.000 1.087 377 M CB 0.153 32.755 32.600 0.002 0.000 1.453 377 M HN 0.091 nan 8.290 nan 0.000 0.509 378 L N -0.865 120.329 121.223 -0.048 0.000 2.640 378 L HA 0.153 4.493 4.340 0.000 0.000 0.230 378 L C 0.291 176.967 176.870 -0.323 0.000 1.123 378 L CA -0.163 54.589 54.840 -0.147 0.000 0.900 378 L CB 0.024 42.044 42.059 -0.064 0.000 1.146 378 L HN 0.356 nan 8.230 nan 0.000 0.484 379 N N -0.523 118.065 118.700 -0.187 0.000 2.816 379 N HA -0.236 4.504 4.740 0.000 0.000 0.247 379 N C -0.793 174.604 175.510 -0.190 0.000 1.100 379 N CA 0.589 53.533 53.050 -0.176 0.000 0.687 379 N CB -1.370 37.001 38.487 -0.193 0.000 1.003 379 N HN 0.354 nan 8.380 nan 0.000 0.554 380 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 380 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 380 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 380 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758