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 3l74_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 0.040 nan 4.420 nan 0.000 0.220 3 P C -0.165 177.143 177.300 0.015 0.000 1.152 3 P CA 0.876 63.984 63.100 0.013 0.000 0.812 3 P CB 0.046 31.753 31.700 0.012 0.000 0.792 4 N N 0.157 118.867 118.700 0.017 0.000 2.354 4 N HA 0.084 4.824 4.740 0.000 0.000 0.287 4 N C 0.750 176.274 175.510 0.024 0.000 1.016 4 N CA -0.668 52.393 53.050 0.018 0.000 0.871 4 N CB 1.809 40.305 38.487 0.016 0.000 1.299 4 N HN -0.302 nan 8.380 nan 0.000 0.482 5 I N 1.831 122.414 120.570 0.023 0.000 2.236 5 I HA -0.263 3.907 4.170 0.000 0.000 0.249 5 I C 2.389 178.531 176.117 0.043 0.000 1.102 5 I CA 1.227 62.548 61.300 0.035 0.000 1.365 5 I CB -0.592 37.411 38.000 0.005 0.000 1.051 5 I HN 0.721 nan 8.210 nan 0.000 0.420 6 R N 0.644 121.157 120.500 0.021 0.000 2.226 6 R HA -0.212 4.128 4.340 0.000 0.000 0.246 6 R C 1.930 178.254 176.300 0.040 0.000 1.161 6 R CA 1.478 57.592 56.100 0.023 0.000 0.997 6 R CB 0.124 30.433 30.300 0.015 0.000 0.870 6 R HN 0.417 nan 8.270 nan 0.000 0.465 7 K N -1.690 118.735 120.400 0.042 0.000 2.350 7 K HA 0.058 4.378 4.320 0.000 0.000 0.196 7 K C 2.025 178.650 176.600 0.043 0.000 1.084 7 K CA 0.767 57.077 56.287 0.039 0.000 0.967 7 K CB 0.575 33.092 32.500 0.028 0.000 0.950 7 K HN 0.123 nan 8.250 nan 0.000 0.512 8 S N 0.298 116.029 115.700 0.052 0.000 2.371 8 S HA -0.097 4.373 4.470 0.000 0.000 0.221 8 S C 0.910 175.543 174.600 0.055 0.000 1.036 8 S CA 0.274 58.501 58.200 0.045 0.000 0.965 8 S CB -0.682 62.542 63.200 0.041 0.000 0.845 8 S HN 0.319 nan 8.310 nan 0.000 0.475 9 H N 5.653 124.722 119.070 -0.002 0.000 3.167 9 H HA 0.109 4.665 4.556 0.000 0.000 0.306 9 H C -1.445 173.881 175.328 -0.004 0.000 0.965 9 H CA -0.547 55.499 56.048 -0.004 0.000 1.408 9 H CB 0.770 30.530 29.762 -0.004 0.000 1.406 9 H HN 0.098 nan 8.280 nan 0.000 0.576 10 P HA -0.162 nan 4.420 nan 0.000 0.225 10 P C 1.020 178.250 177.300 -0.117 0.000 1.148 10 P CA 1.178 64.144 63.100 -0.224 0.000 0.779 10 P CB 0.504 32.058 31.700 -0.243 0.000 0.780 11 L N -1.484 119.712 121.223 -0.045 0.000 2.269 11 L HA 0.076 4.416 4.340 0.000 0.000 0.200 11 L C 2.773 179.759 176.870 0.192 0.000 1.069 11 L CA 0.445 55.373 54.840 0.147 0.000 0.804 11 L CB -0.652 41.551 42.059 0.240 0.000 0.987 11 L HN -0.156 nan 8.230 nan 0.000 0.468 12 L N 0.366 121.789 121.223 0.333 0.000 2.046 12 L HA -0.248 4.092 4.340 0.000 0.000 0.208 12 L C 2.639 179.560 176.870 0.085 0.000 1.077 12 L CA 1.332 56.249 54.840 0.127 0.000 0.747 12 L CB -0.627 41.470 42.059 0.063 0.000 0.896 12 L HN 0.303 nan 8.230 nan 0.000 0.432 13 K N 0.642 121.100 120.400 0.097 0.000 2.107 13 K HA -0.271 4.049 4.320 0.000 0.000 0.211 13 K C 2.080 178.700 176.600 0.032 0.000 1.049 13 K CA 1.985 58.302 56.287 0.050 0.000 0.927 13 K CB -0.144 32.375 32.500 0.032 0.000 0.714 13 K HN 0.272 nan 8.250 nan 0.000 0.452 14 M N 0.209 119.829 119.600 0.033 0.000 2.175 14 M HA -0.094 4.386 4.480 0.000 0.000 0.264 14 M C 2.180 178.489 176.300 0.016 0.000 1.063 14 M CA 1.332 56.645 55.300 0.022 0.000 1.119 14 M CB -0.162 32.449 32.600 0.018 0.000 1.377 14 M HN 0.169 nan 8.290 nan 0.000 0.415 15 I N 0.085 120.665 120.570 0.016 0.000 2.286 15 I HA -0.262 3.908 4.170 0.000 0.000 0.245 15 I C 2.169 178.279 176.117 -0.010 0.000 1.104 15 I CA 1.140 62.437 61.300 -0.005 0.000 1.397 15 I CB -0.578 37.418 38.000 -0.006 0.000 1.072 15 I HN 0.349 nan 8.210 nan 0.000 0.417 16 N N 1.484 120.187 118.700 0.006 0.000 2.120 16 N HA -0.185 4.555 4.740 0.000 0.000 0.188 16 N C 1.425 176.938 175.510 0.005 0.000 1.024 16 N CA 1.454 54.512 53.050 0.013 0.000 0.852 16 N CB -0.097 38.404 38.487 0.023 0.000 1.003 16 N HN 0.181 nan 8.380 nan 0.000 0.424 17 N N -0.907 117.791 118.700 -0.003 0.000 2.521 17 N HA -0.005 4.735 4.740 0.000 0.000 0.188 17 N C 0.477 175.942 175.510 -0.075 0.000 1.146 17 N CA 0.808 53.844 53.050 -0.023 0.000 0.893 17 N CB 0.195 38.680 38.487 -0.004 0.000 0.975 17 N HN 0.450 nan 8.380 nan 0.000 0.451 18 S N -1.713 113.943 115.700 -0.074 0.000 2.679 18 S HA 0.300 4.770 4.470 0.000 0.000 0.258 18 S C 0.865 175.302 174.600 -0.270 0.000 1.068 18 S CA -0.365 57.761 58.200 -0.123 0.000 1.115 18 S CB 0.435 63.680 63.200 0.076 0.000 1.078 18 S HN 0.095 nan 8.310 nan 0.000 0.603 19 L N 0.414 121.516 121.223 -0.203 0.000 3.520 19 L HA 0.547 4.887 4.340 0.000 0.000 0.323 19 L C 0.498 177.433 176.870 0.109 0.000 1.246 19 L CA 0.198 54.863 54.840 -0.291 0.000 1.085 19 L CB 0.504 42.431 42.059 -0.219 0.000 1.477 19 L HN 0.230 nan 8.230 nan 0.000 0.624 20 I N -1.308 119.337 120.570 0.125 0.000 3.814 20 I HA 0.120 4.290 4.170 0.000 0.000 0.264 20 I C 0.650 176.894 176.117 0.211 0.000 1.145 20 I CA 0.205 61.628 61.300 0.205 0.000 1.375 20 I CB 0.595 38.647 38.000 0.088 0.000 1.638 20 I HN -0.056 nan 8.210 nan 0.000 0.432 21 D N 1.471 121.944 120.400 0.123 0.000 2.349 21 D HA 0.143 4.783 4.640 0.000 0.000 0.214 21 D C 0.457 176.811 176.300 0.090 0.000 1.063 21 D CA -0.031 54.032 54.000 0.105 0.000 0.847 21 D CB 0.259 41.098 40.800 0.064 0.000 0.933 21 D HN -0.040 nan 8.370 nan 0.000 0.513 22 L N 2.032 123.302 121.223 0.079 0.000 2.628 22 L HA 0.150 4.490 4.340 0.000 0.000 0.274 22 L C -2.471 174.453 176.870 0.090 0.000 1.209 22 L CA -0.950 53.897 54.840 0.013 0.000 0.930 22 L CB 0.129 42.138 42.059 -0.084 0.000 1.183 22 L HN -0.205 nan 8.230 nan 0.000 0.492 23 P HA 0.350 nan 4.420 nan 0.000 0.276 23 P C -1.282 176.057 177.300 0.066 0.000 1.243 23 P CA -0.093 63.045 63.100 0.063 0.000 0.768 23 P CB 1.122 32.837 31.700 0.026 0.000 0.856 24 A N 5.424 128.316 122.820 0.119 0.000 2.401 24 A HA 0.752 5.072 4.320 0.000 0.000 0.310 24 A C -2.758 174.852 177.584 0.043 0.000 1.075 24 A CA -2.258 49.822 52.037 0.072 0.000 0.746 24 A CB 0.758 19.832 19.000 0.124 0.000 1.277 24 A HN 0.279 nan 8.150 nan 0.000 0.425 25 P HA 0.076 nan 4.420 nan 0.000 0.268 25 P C 0.930 178.222 177.300 -0.012 0.000 1.205 25 P CA 0.307 63.357 63.100 -0.084 0.000 0.771 25 P CB 0.935 32.512 31.700 -0.205 0.000 0.858 26 S N 1.477 117.160 115.700 -0.027 0.000 2.453 26 S HA -0.116 4.354 4.470 0.000 0.000 0.231 26 S C 1.115 175.688 174.600 -0.046 0.000 1.005 26 S CA 0.794 58.968 58.200 -0.043 0.000 0.949 26 S CB -0.766 62.366 63.200 -0.113 0.000 0.774 26 S HN 0.569 nan 8.310 nan 0.000 0.510 27 N N 2.056 120.700 118.700 -0.092 0.000 2.238 27 N HA 0.122 4.862 4.740 0.000 0.000 0.222 27 N C 0.280 175.654 175.510 -0.227 0.000 1.133 27 N CA -0.514 52.463 53.050 -0.121 0.000 0.854 27 N CB -0.543 37.877 38.487 -0.111 0.000 1.041 27 N HN 0.721 nan 8.380 nan 0.000 0.510 28 I N -0.371 120.006 120.570 -0.322 0.000 2.634 28 I HA 0.248 4.418 4.170 0.000 0.000 0.284 28 I C 0.663 176.671 176.117 -0.180 0.000 1.124 28 I CA -0.791 60.114 61.300 -0.658 0.000 1.417 28 I CB 0.829 38.188 38.000 -1.068 0.000 1.396 28 I HN 0.028 nan 8.210 nan 0.000 0.571 29 S N 4.430 120.113 115.700 -0.028 0.000 2.566 29 S HA 0.580 5.050 4.470 0.000 0.000 0.277 29 S C 1.336 176.067 174.600 0.218 0.000 1.150 29 S CA -0.255 58.043 58.200 0.163 0.000 1.032 29 S CB 0.997 64.339 63.200 0.236 0.000 1.157 29 S HN 0.873 nan 8.310 nan 0.000 0.507 30 A N -0.641 122.192 122.820 0.022 0.000 2.070 30 A HA 0.029 4.349 4.320 0.000 0.000 0.220 30 A C 1.637 179.165 177.584 -0.093 0.000 1.159 30 A CA 0.838 52.792 52.037 -0.138 0.000 0.656 30 A CB -1.230 17.574 19.000 -0.326 0.000 0.800 30 A HN 0.863 nan 8.150 nan 0.000 0.453 31 W N -1.713 119.797 121.300 0.349 0.000 2.721 31 W HA -0.031 4.629 4.660 0.000 0.000 0.245 31 W C 1.511 178.144 176.519 0.190 0.000 1.276 31 W CA -0.393 57.160 57.345 0.345 0.000 1.342 31 W CB -0.054 29.509 29.460 0.173 0.000 1.135 31 W HN 0.453 nan 8.180 nan 0.000 0.654 32 W N -0.158 121.270 121.300 0.213 0.000 3.239 32 W HA 0.087 4.747 4.660 0.000 0.000 0.348 32 W C 0.751 177.317 176.519 0.078 0.000 1.183 32 W CA -0.020 57.411 57.345 0.144 0.000 1.819 32 W CB -0.345 29.125 29.460 0.017 0.000 1.091 32 W HN -0.068 nan 8.180 nan 0.000 0.629 33 N N -0.085 118.664 118.700 0.081 0.000 2.415 33 N HA -0.041 4.699 4.740 0.000 0.000 0.176 33 N C 1.159 176.510 175.510 -0.265 0.000 1.042 33 N CA 0.822 53.785 53.050 -0.146 0.000 0.902 33 N CB -0.476 37.788 38.487 -0.372 0.000 0.986 33 N HN -0.092 nan 8.380 nan 0.000 0.447 34 F N 0.037 120.063 119.950 0.127 0.000 2.604 34 F HA 0.148 4.675 4.527 0.000 0.000 0.298 34 F C 2.270 178.021 175.800 -0.081 0.000 1.131 34 F CA 0.439 58.463 58.000 0.039 0.000 1.457 34 F CB -0.702 38.372 39.000 0.124 0.000 1.095 34 F HN 0.045 nan 8.300 nan 0.000 0.574 35 G N -0.068 108.816 108.800 0.140 0.000 2.414 35 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 35 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 35 G C 1.835 176.717 174.900 -0.030 0.000 1.188 35 G CA 1.006 46.114 45.100 0.013 0.000 0.783 35 G HN 0.420 nan 8.290 nan 0.000 0.537 36 S N 0.705 116.424 115.700 0.032 0.000 2.383 36 S HA 0.030 4.500 4.470 0.000 0.000 0.227 36 S C 2.360 176.928 174.600 -0.054 0.000 1.026 36 S CA 0.982 59.192 58.200 0.017 0.000 0.981 36 S CB -0.405 62.849 63.200 0.091 0.000 0.818 36 S HN 0.269 nan 8.310 nan 0.000 0.472 37 L N 0.629 121.800 121.223 -0.086 0.000 2.083 37 L HA -0.014 4.326 4.340 0.000 0.000 0.209 37 L C 2.636 179.362 176.870 -0.240 0.000 1.083 37 L CA 1.090 55.858 54.840 -0.120 0.000 0.752 37 L CB -0.672 41.306 42.059 -0.136 0.000 0.899 37 L HN 0.309 nan 8.230 nan 0.000 0.433 38 L N -0.338 120.707 121.223 -0.298 0.000 2.083 38 L HA -0.196 4.144 4.340 0.000 0.000 0.209 38 L C 2.890 179.485 176.870 -0.459 0.000 1.083 38 L CA 1.116 55.654 54.840 -0.502 0.000 0.752 38 L CB -0.643 41.156 42.059 -0.433 0.000 0.899 38 L HN 0.240 nan 8.230 nan 0.000 0.433 39 A N -0.444 122.226 122.820 -0.250 0.000 1.877 39 A HA -0.164 4.156 4.320 0.000 0.000 0.216 39 A C 2.302 179.783 177.584 -0.172 0.000 1.186 39 A CA 1.849 53.785 52.037 -0.168 0.000 0.620 39 A CB -0.841 18.109 19.000 -0.083 0.000 0.822 39 A HN 0.196 nan 8.150 nan 0.000 0.443 40 V N -1.028 118.796 119.914 -0.150 0.000 2.515 40 V HA -0.285 3.835 4.120 0.000 0.000 0.250 40 V C 2.604 178.607 176.094 -0.152 0.000 1.058 40 V CA 1.832 64.070 62.300 -0.103 0.000 1.064 40 V CB -0.972 30.829 31.823 -0.036 0.000 0.675 40 V HN 0.724 nan 8.190 nan 0.000 0.461 41 C N -0.697 118.415 119.300 -0.314 0.000 2.429 41 C HA -0.125 4.335 4.460 0.000 0.000 0.277 41 C C 2.621 177.430 174.990 -0.303 0.000 1.262 41 C CA 0.992 59.766 59.018 -0.406 0.000 1.733 41 C CB -0.942 26.184 27.740 -1.023 0.000 2.010 41 C HN 0.577 nan 8.230 nan 0.000 0.483 42 L N 0.611 121.622 121.223 -0.352 0.000 2.012 42 L HA -0.161 4.179 4.340 0.000 0.000 0.210 42 L C 2.394 179.221 176.870 -0.072 0.000 1.073 42 L CA 2.053 56.853 54.840 -0.066 0.000 0.748 42 L CB -0.708 41.316 42.059 -0.059 0.000 0.891 42 L HN 0.325 nan 8.230 nan 0.000 0.431 43 M N -1.979 117.569 119.600 -0.086 0.000 2.175 43 M HA -0.175 4.305 4.480 0.000 0.000 0.264 43 M C 2.038 178.318 176.300 -0.033 0.000 1.063 43 M CA 1.970 57.236 55.300 -0.057 0.000 1.119 43 M CB -0.657 31.917 32.600 -0.043 0.000 1.377 43 M HN 0.246 nan 8.290 nan 0.000 0.415 44 T N -0.003 114.536 114.554 -0.025 0.000 2.737 44 T HA -0.132 4.218 4.350 0.000 0.000 0.265 44 T C 1.932 176.668 174.700 0.060 0.000 1.038 44 T CA 1.035 63.147 62.100 0.020 0.000 1.144 44 T CB -0.138 68.748 68.868 0.030 0.000 0.866 44 T HN 0.315 nan 8.240 nan 0.000 0.434 45 Q N 0.518 120.353 119.800 0.058 0.000 2.061 45 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 45 Q C 2.442 178.515 176.000 0.120 0.000 0.984 45 Q CA 1.306 57.180 55.803 0.118 0.000 0.846 45 Q CB -0.645 28.144 28.738 0.086 0.000 0.902 45 Q HN 0.543 nan 8.270 nan 0.000 0.421 46 I N 0.306 120.855 120.570 -0.034 0.000 2.163 46 I HA -0.300 3.870 4.170 0.000 0.000 0.243 46 I C 2.305 178.376 176.117 -0.076 0.000 1.085 46 I CA 0.753 61.962 61.300 -0.151 0.000 1.347 46 I CB -0.300 37.544 38.000 -0.259 0.000 1.044 46 I HN 0.161 nan 8.210 nan 0.000 0.408 47 L N 0.574 121.784 121.223 -0.022 0.000 2.046 47 L HA -0.208 4.132 4.340 0.000 0.000 0.208 47 L C 2.702 179.572 176.870 -0.001 0.000 1.077 47 L CA 2.569 57.407 54.840 -0.003 0.000 0.747 47 L CB -0.958 41.105 42.059 0.007 0.000 0.896 47 L HN 0.451 nan 8.230 nan 0.000 0.432 48 T N -4.238 110.342 114.554 0.042 0.000 2.942 48 T HA 0.021 4.371 4.350 0.000 0.000 0.265 48 T C 1.954 176.573 174.700 -0.135 0.000 1.062 48 T CA 0.628 62.747 62.100 0.032 0.000 1.139 48 T CB -1.193 67.780 68.868 0.175 0.000 0.883 48 T HN 0.359 nan 8.240 nan 0.000 0.468 49 G N 1.804 110.485 108.800 -0.198 0.000 2.421 49 G HA2 -0.041 3.919 3.960 0.000 0.000 0.216 49 G HA3 -0.041 3.919 3.960 0.000 0.000 0.216 49 G C 1.505 176.244 174.900 -0.267 0.000 1.171 49 G CA 0.713 45.542 45.100 -0.450 0.000 0.775 49 G HN 0.497 nan 8.290 nan 0.000 0.543 50 L N -0.048 121.060 121.223 -0.192 0.000 1.989 50 L HA -0.081 4.259 4.340 0.000 0.000 0.211 50 L C 2.958 179.819 176.870 -0.014 0.000 1.071 50 L CA 0.845 55.617 54.840 -0.114 0.000 0.749 50 L CB -0.490 41.549 42.059 -0.034 0.000 0.890 50 L HN 0.181 nan 8.230 nan 0.000 0.431 51 L N -0.654 120.565 121.223 -0.006 0.000 2.081 51 L HA -0.273 4.067 4.340 0.000 0.000 0.212 51 L C 2.489 179.427 176.870 0.114 0.000 1.080 51 L CA 1.264 56.137 54.840 0.056 0.000 0.754 51 L CB -0.433 41.646 42.059 0.033 0.000 0.893 51 L HN 0.316 nan 8.230 nan 0.000 0.433 52 L N -0.842 120.389 121.223 0.015 0.000 2.095 52 L HA -0.101 4.239 4.340 0.000 0.000 0.204 52 L C 2.855 179.805 176.870 0.133 0.000 1.080 52 L CA 0.922 55.788 54.840 0.043 0.000 0.759 52 L CB -0.700 41.280 42.059 -0.132 0.000 0.914 52 L HN 0.210 nan 8.230 nan 0.000 0.439 53 A N -0.069 122.816 122.820 0.109 0.000 2.032 53 A HA -0.222 4.098 4.320 0.000 0.000 0.221 53 A C 2.151 179.888 177.584 0.256 0.000 1.165 53 A CA 1.578 53.788 52.037 0.288 0.000 0.645 53 A CB -0.550 18.672 19.000 0.369 0.000 0.807 53 A HN 0.414 nan 8.150 nan 0.000 0.453 54 M N -1.365 118.309 119.600 0.123 0.000 2.686 54 M HA -0.026 4.454 4.480 0.000 0.000 0.246 54 M C 0.588 176.669 176.300 -0.366 0.000 1.096 54 M CA 0.918 56.167 55.300 -0.086 0.000 1.076 54 M CB -0.140 32.359 32.600 -0.168 0.000 1.504 54 M HN 0.593 nan 8.290 nan 0.000 0.524 55 H N -3.611 115.539 119.070 0.134 0.000 3.540 55 H HA 0.163 4.719 4.556 0.000 0.000 0.259 55 H C -0.559 174.851 175.328 0.137 0.000 1.197 55 H CA -0.447 55.684 56.048 0.139 0.000 1.136 55 H CB 0.507 30.358 29.762 0.148 0.000 1.605 55 H HN 0.163 nan 8.280 nan 0.000 0.657 56 Y N 1.620 121.951 120.300 0.052 0.000 2.300 56 Y HA 0.466 5.016 4.550 0.000 0.000 0.328 56 Y C -0.215 175.591 175.900 -0.157 0.000 1.270 56 Y CA -0.196 57.852 58.100 -0.087 0.000 1.352 56 Y CB 1.150 39.480 38.460 -0.217 0.000 1.286 56 Y HN -0.092 nan 8.280 nan 0.000 0.536 57 T N 4.522 118.369 114.554 -1.179 0.000 3.066 57 T HA 0.512 4.862 4.350 0.000 0.000 0.318 57 T C -1.006 172.970 174.700 -1.206 0.000 0.979 57 T CA -0.452 61.129 62.100 -0.864 0.000 1.025 57 T CB 0.507 69.104 68.868 -0.450 0.000 1.002 57 T HN 0.783 nan 8.240 nan 0.000 0.453 58 A N 3.540 125.805 122.820 -0.925 0.000 2.805 58 A HA 0.572 4.892 4.320 0.000 0.000 0.301 58 A C -0.036 177.315 177.584 -0.388 0.000 1.557 58 A CA -0.079 51.603 52.037 -0.591 0.000 1.254 58 A CB -0.513 18.357 19.000 -0.218 0.000 1.114 58 A HN 0.830 nan 8.150 nan 0.000 0.553 59 D N 0.603 120.742 120.400 -0.434 0.000 2.878 59 D HA 0.262 4.902 4.640 0.000 0.000 0.211 59 D C 1.259 177.306 176.300 -0.423 0.000 1.271 59 D CA 0.275 54.059 54.000 -0.359 0.000 0.845 59 D CB 1.176 41.820 40.800 -0.261 0.000 1.679 59 D HN 0.260 nan 8.370 nan 0.000 0.536 60 T N -0.179 114.074 114.554 -0.501 0.000 2.778 60 T HA -0.241 4.109 4.350 0.000 0.000 0.269 60 T C 1.774 176.349 174.700 -0.208 0.000 1.050 60 T CA 1.717 63.483 62.100 -0.557 0.000 1.137 60 T CB -0.383 68.280 68.868 -0.341 0.000 0.860 60 T HN 0.326 nan 8.240 nan 0.000 0.468 61 S N 0.631 116.240 115.700 -0.151 0.000 2.527 61 S HA 0.254 4.724 4.470 0.000 0.000 0.222 61 S C 1.654 176.218 174.600 -0.060 0.000 0.985 61 S CA 0.078 58.236 58.200 -0.070 0.000 0.921 61 S CB -0.408 62.750 63.200 -0.069 0.000 0.772 61 S HN 0.584 nan 8.310 nan 0.000 0.529 62 L N -0.250 120.902 121.223 -0.118 0.000 2.878 62 L HA 0.479 4.819 4.340 0.000 0.000 0.253 62 L C 2.523 179.320 176.870 -0.121 0.000 1.135 62 L CA 0.448 55.223 54.840 -0.109 0.000 0.943 62 L CB -0.289 41.672 42.059 -0.163 0.000 1.307 62 L HN 0.299 nan 8.230 nan 0.000 0.545 63 A N 1.126 123.850 122.820 -0.160 0.000 1.842 63 A HA -0.299 4.021 4.320 0.000 0.000 0.217 63 A C 2.057 179.718 177.584 0.130 0.000 1.206 63 A CA 2.033 54.010 52.037 -0.099 0.000 0.630 63 A CB -0.982 17.980 19.000 -0.063 0.000 0.839 63 A HN 0.350 nan 8.150 nan 0.000 0.447 64 F N 1.888 121.896 119.950 0.097 0.000 2.087 64 F HA -0.282 4.245 4.527 0.000 0.000 0.299 64 F C 2.827 178.674 175.800 0.079 0.000 1.100 64 F CA 2.586 60.654 58.000 0.112 0.000 1.226 64 F CB -0.237 38.839 39.000 0.127 0.000 0.983 64 F HN 0.329 nan 8.300 nan 0.000 0.479 65 S N -0.865 114.979 115.700 0.239 0.000 2.428 65 S HA -0.138 4.332 4.470 0.000 0.000 0.230 65 S C 2.110 176.752 174.600 0.070 0.000 1.014 65 S CA 0.770 59.055 58.200 0.142 0.000 0.957 65 S CB -1.041 62.254 63.200 0.158 0.000 0.784 65 S HN 0.530 nan 8.310 nan 0.000 0.499 66 S N 1.414 117.137 115.700 0.038 0.000 2.428 66 S HA 0.017 4.487 4.470 0.000 0.000 0.230 66 S C 1.747 176.425 174.600 0.129 0.000 1.014 66 S CA 0.800 59.037 58.200 0.063 0.000 0.957 66 S CB -0.785 62.374 63.200 -0.068 0.000 0.784 66 S HN 0.361 nan 8.310 nan 0.000 0.499 67 V N 2.176 122.126 119.914 0.060 0.000 2.407 67 V HA 0.034 4.154 4.120 0.000 0.000 0.245 67 V C 3.135 179.193 176.094 -0.060 0.000 1.041 67 V CA 1.384 63.686 62.300 0.003 0.000 1.040 67 V CB -1.355 30.416 31.823 -0.086 0.000 0.671 67 V HN 0.643 nan 8.190 nan 0.000 0.455 68 A N -0.389 122.363 122.820 -0.115 0.000 1.902 68 A HA -0.301 4.019 4.320 0.000 0.000 0.217 68 A C 2.254 179.849 177.584 0.018 0.000 1.181 68 A CA 2.034 54.028 52.037 -0.072 0.000 0.623 68 A CB -0.957 18.013 19.000 -0.050 0.000 0.818 68 A HN 0.720 nan 8.150 nan 0.000 0.443 69 H N -0.183 118.877 119.070 -0.016 0.000 2.387 69 H HA -0.117 4.439 4.556 0.000 0.000 0.299 69 H C 1.929 177.248 175.328 -0.016 0.000 1.099 69 H CA 2.021 58.069 56.048 -0.001 0.000 1.315 69 H CB -0.171 29.597 29.762 0.011 0.000 1.380 69 H HN 0.417 nan 8.280 nan 0.000 0.513 70 T N 0.318 114.799 114.554 -0.121 0.000 2.674 70 T HA -0.161 4.189 4.350 0.000 0.000 0.265 70 T C 2.444 177.038 174.700 -0.177 0.000 1.039 70 T CA 1.549 63.522 62.100 -0.212 0.000 1.150 70 T CB -0.681 68.155 68.868 -0.053 0.000 0.864 70 T HN 0.501 nan 8.240 nan 0.000 0.427 71 C N 1.073 120.338 119.300 -0.059 0.000 2.435 71 C HA 0.053 4.513 4.460 0.000 0.000 0.279 71 C C 2.843 177.864 174.990 0.052 0.000 1.321 71 C CA 0.394 59.443 59.018 0.051 0.000 1.752 71 C CB -1.004 26.787 27.740 0.084 0.000 1.959 71 C HN 0.510 nan 8.230 nan 0.000 0.500 72 R N 0.444 120.926 120.500 -0.029 0.000 2.140 72 R HA 0.063 4.403 4.340 0.000 0.000 0.213 72 R C 1.595 177.845 176.300 -0.083 0.000 1.059 72 R CA 0.785 56.865 56.100 -0.033 0.000 1.000 72 R CB -0.060 30.234 30.300 -0.011 0.000 0.910 72 R HN 0.565 nan 8.270 nan 0.000 0.455 73 N N -0.333 118.243 118.700 -0.205 0.000 2.460 73 N HA 0.052 4.792 4.740 0.000 0.000 0.193 73 N C -0.027 175.333 175.510 -0.251 0.000 1.080 73 N CA 0.232 53.145 53.050 -0.227 0.000 0.869 73 N CB 0.758 39.076 38.487 -0.282 0.000 1.201 73 N HN -0.121 nan 8.380 nan 0.000 0.457 74 V N 3.909 123.608 119.914 -0.358 0.000 2.521 74 V HA 0.021 4.141 4.120 0.000 0.000 0.286 74 V C 0.420 176.384 176.094 -0.216 0.000 1.034 74 V CA -0.391 61.708 62.300 -0.335 0.000 1.045 74 V CB 0.853 32.330 31.823 -0.577 0.000 0.974 74 V HN 0.161 nan 8.190 nan 0.000 0.480 75 Q N 4.439 124.143 119.800 -0.161 0.000 2.269 75 Q HA -0.033 4.307 4.340 0.000 0.000 0.300 75 Q C 0.318 176.217 176.000 -0.169 0.000 1.070 75 Q CA 0.508 56.194 55.803 -0.195 0.000 0.957 75 Q CB -0.380 28.332 28.738 -0.044 0.000 1.131 75 Q HN 0.772 nan 8.270 nan 0.000 0.377 76 Y N -0.243 119.982 120.300 -0.124 0.000 4.236 76 Y HA -0.347 4.203 4.550 0.000 0.000 0.220 76 Y C 1.568 177.174 175.900 -0.490 0.000 1.115 76 Y CA 0.564 58.424 58.100 -0.400 0.000 1.811 76 Y CB -1.795 36.467 38.460 -0.331 0.000 1.581 76 Y HN 0.809 nan 8.280 nan 0.000 0.643 77 G N 0.708 109.362 108.800 -0.242 0.000 2.421 77 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 77 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 77 G C 1.358 176.153 174.900 -0.174 0.000 1.171 77 G CA 0.997 45.974 45.100 -0.204 0.000 0.775 77 G HN 0.784 nan 8.290 nan 0.000 0.543 78 W N 0.961 122.224 121.300 -0.061 0.000 2.338 78 W HA -0.069 4.592 4.660 0.000 0.000 0.304 78 W C 1.841 178.364 176.519 0.008 0.000 1.212 78 W CA 0.943 58.272 57.345 -0.027 0.000 1.264 78 W CB -1.319 28.122 29.460 -0.031 0.000 1.142 78 W HN 0.212 nan 8.180 nan 0.000 0.512 79 L N 1.835 122.275 121.223 -1.304 0.000 2.017 79 L HA -0.111 4.229 4.340 0.000 0.000 0.208 79 L C 2.548 179.164 176.870 -0.424 0.000 1.073 79 L CA 1.964 56.128 54.840 -1.127 0.000 0.745 79 L CB -1.003 40.248 42.059 -1.347 0.000 0.894 79 L HN -0.067 nan 8.230 nan 0.000 0.432 80 I N -0.697 119.679 120.570 -0.323 0.000 2.286 80 I HA -0.269 3.901 4.170 0.000 0.000 0.248 80 I C 2.743 178.841 176.117 -0.033 0.000 1.115 80 I CA 1.226 62.441 61.300 -0.140 0.000 1.392 80 I CB -0.385 37.549 38.000 -0.112 0.000 1.065 80 I HN 0.329 nan 8.210 nan 0.000 0.418 81 R N 1.188 121.673 120.500 -0.026 0.000 2.092 81 R HA -0.129 4.211 4.340 0.000 0.000 0.231 81 R C 1.933 178.309 176.300 0.128 0.000 1.119 81 R CA 1.581 57.719 56.100 0.064 0.000 0.970 81 R CB -0.234 30.100 30.300 0.057 0.000 0.864 81 R HN 0.490 nan 8.270 nan 0.000 0.440 82 N N 0.315 119.075 118.700 0.101 0.000 2.084 82 N HA -0.158 4.582 4.740 0.000 0.000 0.190 82 N C 1.940 177.532 175.510 0.137 0.000 1.030 82 N CA 1.184 54.316 53.050 0.136 0.000 0.849 82 N CB -0.107 38.460 38.487 0.133 0.000 1.012 82 N HN 0.160 nan 8.380 nan 0.000 0.423 83 L N 0.051 121.311 121.223 0.062 0.000 2.079 83 L HA -0.221 4.119 4.340 0.000 0.000 0.210 83 L C 2.420 179.483 176.870 0.322 0.000 1.081 83 L CA 1.202 56.122 54.840 0.133 0.000 0.752 83 L CB -0.503 41.571 42.059 0.026 0.000 0.896 83 L HN 0.299 nan 8.230 nan 0.000 0.433 84 H N -0.198 118.964 119.070 0.154 0.000 2.307 84 H HA -0.059 4.497 4.556 0.000 0.000 0.303 84 H C 2.180 177.632 175.328 0.207 0.000 1.073 84 H CA 1.497 57.641 56.048 0.160 0.000 1.338 84 H CB 0.036 29.857 29.762 0.098 0.000 1.389 84 H HN 0.245 nan 8.280 nan 0.000 0.503 85 A N 0.216 123.187 122.820 0.252 0.000 1.908 85 A HA -0.225 4.095 4.320 0.000 0.000 0.218 85 A C 2.144 179.896 177.584 0.279 0.000 1.181 85 A CA 2.071 54.248 52.037 0.233 0.000 0.627 85 A CB -0.687 18.457 19.000 0.240 0.000 0.818 85 A HN 0.675 nan 8.150 nan 0.000 0.445 86 N N -0.682 118.227 118.700 0.348 0.000 2.354 86 N HA 0.025 4.765 4.740 0.000 0.000 0.179 86 N C 1.790 177.542 175.510 0.403 0.000 1.021 86 N CA 0.634 53.959 53.050 0.457 0.000 0.887 86 N CB -0.224 38.586 38.487 0.538 0.000 0.974 86 N HN 0.473 nan 8.380 nan 0.000 0.437 87 G N 0.850 109.840 108.800 0.316 0.000 2.442 87 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 87 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 87 G C 1.568 176.530 174.900 0.103 0.000 1.141 87 G CA 0.891 45.981 45.100 -0.016 0.000 0.763 87 G HN 0.365 nan 8.290 nan 0.000 0.554 88 A N 0.467 123.363 122.820 0.126 0.000 1.933 88 A HA 0.025 4.345 4.320 0.000 0.000 0.218 88 A C 2.685 180.432 177.584 0.272 0.000 1.175 88 A CA 2.238 54.356 52.037 0.135 0.000 0.628 88 A CB -0.526 18.539 19.000 0.108 0.000 0.814 88 A HN 0.320 nan 8.150 nan 0.000 0.444 89 S N -1.515 114.432 115.700 0.412 0.000 2.357 89 S HA -0.061 4.409 4.470 0.000 0.000 0.221 89 S C 1.627 176.576 174.600 0.582 0.000 1.031 89 S CA 1.153 59.748 58.200 0.657 0.000 0.982 89 S CB -0.456 63.228 63.200 0.808 0.000 0.853 89 S HN 0.595 nan 8.310 nan 0.000 0.458 90 F N 1.416 121.472 119.950 0.176 0.000 2.154 90 F HA -0.132 4.395 4.527 0.000 0.000 0.301 90 F C 1.804 177.607 175.800 0.006 0.000 1.087 90 F CA 0.993 58.989 58.000 -0.007 0.000 1.274 90 F CB -0.465 38.268 39.000 -0.445 0.000 1.009 90 F HN 0.194 nan 8.300 nan 0.000 0.485 91 F N -0.436 119.450 119.950 -0.108 0.000 2.134 91 F HA -0.178 4.349 4.527 0.000 0.000 0.299 91 F C 2.077 177.567 175.800 -0.517 0.000 1.097 91 F CA 1.556 59.342 58.000 -0.357 0.000 1.264 91 F CB -1.038 37.701 39.000 -0.434 0.000 1.001 91 F HN -0.049 nan 8.300 nan 0.000 0.479 92 F N -0.311 119.558 119.950 -0.134 0.000 2.206 92 F HA -0.124 4.403 4.527 0.000 0.000 0.298 92 F C 2.370 177.971 175.800 -0.332 0.000 1.090 92 F CA 1.017 58.711 58.000 -0.511 0.000 1.323 92 F CB -0.584 37.928 39.000 -0.813 0.000 1.028 92 F HN -0.122 nan 8.300 nan 0.000 0.492 93 I N -0.880 119.870 120.570 0.300 0.000 2.127 93 I HA -0.373 3.797 4.170 0.000 0.000 0.241 93 I C 2.356 178.484 176.117 0.017 0.000 1.075 93 I CA 1.226 62.723 61.300 0.328 0.000 1.334 93 I CB -0.662 37.485 38.000 0.246 0.000 1.040 93 I HN 0.212 nan 8.210 nan 0.000 0.405 94 C N 0.361 119.554 119.300 -0.177 0.000 2.425 94 C HA -0.150 4.310 4.460 0.000 0.000 0.277 94 C C 2.746 177.640 174.990 -0.160 0.000 1.280 94 C CA 0.450 59.341 59.018 -0.212 0.000 1.744 94 C CB -0.796 26.775 27.740 -0.282 0.000 1.989 94 C HN 0.484 nan 8.230 nan 0.000 0.491 95 I N -0.080 120.369 120.570 -0.202 0.000 2.315 95 I HA -0.148 4.022 4.170 0.000 0.000 0.248 95 I C 2.084 178.192 176.117 -0.014 0.000 1.117 95 I CA 1.599 62.800 61.300 -0.165 0.000 1.404 95 I CB -0.156 37.652 38.000 -0.320 0.000 1.071 95 I HN 0.184 nan 8.210 nan 0.000 0.419 96 F N 0.775 120.751 119.950 0.042 0.000 2.146 96 F HA -0.168 4.359 4.527 0.000 0.000 0.298 96 F C 2.278 178.061 175.800 -0.028 0.000 1.096 96 F CA 1.200 59.221 58.000 0.036 0.000 1.275 96 F CB -1.072 37.993 39.000 0.107 0.000 1.008 96 F HN -0.002 nan 8.300 nan 0.000 0.480 97 L N -1.137 120.122 121.223 0.061 0.000 2.093 97 L HA -0.227 4.113 4.340 0.000 0.000 0.208 97 L C 2.485 179.322 176.870 -0.055 0.000 1.085 97 L CA 1.526 56.290 54.840 -0.127 0.000 0.755 97 L CB -0.900 40.776 42.059 -0.639 0.000 0.904 97 L HN 0.169 nan 8.230 nan 0.000 0.435 98 H N 0.591 119.593 119.070 -0.113 0.000 2.321 98 H HA -0.151 4.405 4.556 0.000 0.000 0.300 98 H C 2.179 177.530 175.328 0.039 0.000 1.087 98 H CA 1.883 57.950 56.048 0.031 0.000 1.319 98 H CB -0.004 29.785 29.762 0.045 0.000 1.379 98 H HN 0.174 nan 8.280 nan 0.000 0.501 99 I N -0.344 120.290 120.570 0.107 0.000 2.179 99 I HA -0.189 3.981 4.170 0.000 0.000 0.242 99 I C 2.790 178.978 176.117 0.118 0.000 1.088 99 I CA 1.166 62.511 61.300 0.075 0.000 1.357 99 I CB -0.749 37.310 38.000 0.099 0.000 1.051 99 I HN 0.452 nan 8.210 nan 0.000 0.409 100 G N 1.133 109.977 108.800 0.074 0.000 2.491 100 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 100 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 100 G C 1.810 176.698 174.900 -0.020 0.000 1.180 100 G CA 0.691 45.828 45.100 0.063 0.000 0.774 100 G HN 0.184 nan 8.290 nan 0.000 0.562 101 R N 1.385 121.814 120.500 -0.118 0.000 2.103 101 R HA -0.078 4.262 4.340 0.000 0.000 0.242 101 R C 2.675 178.952 176.300 -0.037 0.000 1.142 101 R CA 2.167 58.187 56.100 -0.134 0.000 0.960 101 R CB -1.391 28.832 30.300 -0.129 0.000 0.858 101 R HN 0.304 nan 8.270 nan 0.000 0.439 102 G N 1.399 110.192 108.800 -0.012 0.000 2.421 102 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 102 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 102 G C 1.516 176.486 174.900 0.116 0.000 1.171 102 G CA 0.814 45.986 45.100 0.121 0.000 0.775 102 G HN 0.390 nan 8.290 nan 0.000 0.543 103 L N -0.910 120.427 121.223 0.189 0.000 2.056 103 L HA 0.076 4.416 4.340 0.000 0.000 0.207 103 L C 2.489 179.312 176.870 -0.080 0.000 1.078 103 L CA 1.665 56.584 54.840 0.130 0.000 0.749 103 L CB -0.751 41.394 42.059 0.144 0.000 0.901 103 L HN 0.293 nan 8.230 nan 0.000 0.433 104 Y N -0.597 119.458 120.300 -0.408 0.000 2.114 104 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 104 Y C 1.740 177.176 175.900 -0.772 0.000 1.143 104 Y CA 2.109 59.682 58.100 -0.878 0.000 1.135 104 Y CB -0.365 37.266 38.460 -1.383 0.000 0.980 104 Y HN 0.288 nan 8.280 nan 0.000 0.499 105 Y N -0.052 120.116 120.300 -0.220 0.000 2.471 105 Y HA 0.244 4.794 4.550 0.000 0.000 0.286 105 Y C 1.668 177.325 175.900 -0.405 0.000 1.188 105 Y CA 0.225 58.194 58.100 -0.219 0.000 1.286 105 Y CB -0.149 38.316 38.460 0.008 0.000 1.072 105 Y HN 0.238 nan 8.280 nan 0.000 0.517 106 G N -0.027 108.448 108.800 -0.542 0.000 2.305 106 G HA2 -0.346 3.614 3.960 0.000 0.000 0.287 106 G HA3 -0.346 3.614 3.960 0.000 0.000 0.287 106 G C 1.047 175.244 174.900 -1.171 0.000 1.036 106 G CA 0.676 45.017 45.100 -1.265 0.000 0.887 106 G HN 0.412 nan 8.290 nan 0.000 0.505 107 S N -0.729 114.563 115.700 -0.679 0.000 2.474 107 S HA -0.078 4.392 4.470 0.000 0.000 0.235 107 S C 1.876 176.216 174.600 -0.434 0.000 0.997 107 S CA 1.550 59.490 58.200 -0.433 0.000 0.949 107 S CB -0.333 62.803 63.200 -0.106 0.000 0.766 107 S HN 0.976 nan 8.310 nan 0.000 0.517 108 Y N 0.559 120.558 120.300 -0.501 0.000 2.680 108 Y HA 0.218 4.768 4.550 0.000 0.000 0.303 108 Y C 1.364 176.926 175.900 -0.563 0.000 1.166 108 Y CA -0.067 57.570 58.100 -0.771 0.000 1.344 108 Y CB -0.968 36.373 38.460 -1.866 0.000 1.002 108 Y HN 0.138 nan 8.280 nan 0.000 0.537 109 L N -0.485 120.335 121.223 -0.672 0.000 2.551 109 L HA -0.082 4.258 4.340 0.000 0.000 0.228 109 L C 0.093 176.840 176.870 -0.205 0.000 1.153 109 L CA 0.407 54.966 54.840 -0.468 0.000 0.851 109 L CB -0.358 41.330 42.059 -0.618 0.000 0.959 109 L HN 0.245 nan 8.230 nan 0.000 0.451 110 Y N 0.703 120.928 120.300 -0.126 0.000 2.724 110 Y HA 0.120 4.670 4.550 0.000 0.000 0.332 110 Y C 1.424 177.330 175.900 0.010 0.000 1.276 110 Y CA -1.067 57.011 58.100 -0.036 0.000 1.597 110 Y CB -0.456 38.008 38.460 0.008 0.000 1.584 110 Y HN -0.004 nan 8.280 nan 0.000 0.478 111 K N 0.653 121.118 120.400 0.107 0.000 2.059 111 K HA -0.278 4.042 4.320 0.000 0.000 0.212 111 K C 1.307 177.949 176.600 0.071 0.000 1.050 111 K CA 2.313 58.644 56.287 0.074 0.000 0.927 111 K CB 0.188 32.685 32.500 -0.004 0.000 0.714 111 K HN 0.514 nan 8.250 nan 0.000 0.447 112 E N -0.293 119.837 120.200 -0.116 0.000 2.107 112 E HA -0.088 4.262 4.350 0.000 0.000 0.191 112 E C 2.007 178.443 176.600 -0.273 0.000 0.982 112 E CA 1.402 57.515 56.400 -0.479 0.000 0.809 112 E CB -0.112 28.787 29.700 -1.336 0.000 0.756 112 E HN 0.220 nan 8.360 nan 0.000 0.459 113 T N 0.592 115.127 114.554 -0.031 0.000 2.746 113 T HA -0.170 4.180 4.350 0.000 0.000 0.267 113 T C 1.235 176.100 174.700 0.275 0.000 1.039 113 T CA 0.993 63.154 62.100 0.102 0.000 1.142 113 T CB -0.293 68.613 68.868 0.064 0.000 0.866 113 T HN 0.385 nan 8.240 nan 0.000 0.444 114 W N 2.618 123.978 121.300 0.101 0.000 2.380 114 W HA -0.169 4.491 4.660 0.000 0.000 0.317 114 W C 1.868 178.458 176.519 0.118 0.000 1.196 114 W CA 1.059 58.476 57.345 0.120 0.000 1.307 114 W CB -0.576 28.933 29.460 0.081 0.000 1.157 114 W HN 0.191 nan 8.180 nan 0.000 0.483 115 N N 0.252 119.128 118.700 0.294 0.000 2.060 115 N HA -0.215 4.526 4.740 0.000 0.000 0.195 115 N C 1.774 177.395 175.510 0.185 0.000 1.028 115 N CA 3.255 56.484 53.050 0.298 0.000 0.861 115 N CB -1.179 37.515 38.487 0.345 0.000 1.029 115 N HN 0.319 nan 8.380 nan 0.000 0.428 116 T N -2.397 112.249 114.554 0.152 0.000 2.867 116 T HA -0.028 4.322 4.350 0.000 0.000 0.268 116 T C 2.082 176.788 174.700 0.010 0.000 1.057 116 T CA 1.287 63.478 62.100 0.153 0.000 1.136 116 T CB -0.903 68.133 68.868 0.280 0.000 0.874 116 T HN 0.217 nan 8.240 nan 0.000 0.466 117 G N 1.334 110.129 108.800 -0.008 0.000 2.440 117 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 117 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 117 G C 1.626 176.318 174.900 -0.347 0.000 1.154 117 G CA 1.076 46.029 45.100 -0.246 0.000 0.767 117 G HN 0.507 nan 8.290 nan 0.000 0.552 118 V N 1.493 121.156 119.914 -0.419 0.000 2.427 118 V HA -0.110 4.010 4.120 0.000 0.000 0.248 118 V C 2.782 178.754 176.094 -0.203 0.000 1.051 118 V CA 0.915 62.934 62.300 -0.469 0.000 1.048 118 V CB -0.346 30.919 31.823 -0.930 0.000 0.666 118 V HN 0.258 nan 8.190 nan 0.000 0.456 119 I N -0.123 120.425 120.570 -0.037 0.000 2.208 119 I HA -0.229 3.941 4.170 0.000 0.000 0.245 119 I C 2.407 178.499 176.117 -0.042 0.000 1.097 119 I CA 1.747 63.077 61.300 0.049 0.000 1.363 119 I CB -1.090 36.969 38.000 0.099 0.000 1.051 119 I HN 0.286 nan 8.210 nan 0.000 0.413 120 L N -0.157 120.997 121.223 -0.115 0.000 2.042 120 L HA -0.253 4.087 4.340 0.000 0.000 0.210 120 L C 2.593 179.353 176.870 -0.182 0.000 1.076 120 L CA 1.028 55.770 54.840 -0.164 0.000 0.749 120 L CB -0.613 41.293 42.059 -0.256 0.000 0.893 120 L HN 0.235 nan 8.230 nan 0.000 0.432 121 L N -0.312 120.800 121.223 -0.185 0.000 1.994 121 L HA -0.211 4.129 4.340 0.000 0.000 0.208 121 L C 2.343 179.154 176.870 -0.098 0.000 1.071 121 L CA 1.726 56.466 54.840 -0.167 0.000 0.745 121 L CB -0.488 41.490 42.059 -0.135 0.000 0.892 121 L HN 0.083 nan 8.230 nan 0.000 0.431 122 L N -0.944 120.251 121.223 -0.048 0.000 2.013 122 L HA -0.279 4.061 4.340 0.000 0.000 0.212 122 L C 2.386 179.253 176.870 -0.004 0.000 1.073 122 L CA 2.061 56.910 54.840 0.015 0.000 0.753 122 L CB -1.192 40.904 42.059 0.062 0.000 0.890 122 L HN 0.335 nan 8.230 nan 0.000 0.432 123 T N 0.111 114.641 114.554 -0.039 0.000 2.708 123 T HA -0.206 4.144 4.350 0.000 0.000 0.266 123 T C 1.813 176.440 174.700 -0.120 0.000 1.037 123 T CA 1.466 63.533 62.100 -0.055 0.000 1.146 123 T CB -0.324 68.507 68.868 -0.062 0.000 0.865 123 T HN 0.159 nan 8.240 nan 0.000 0.435 124 L N 0.712 121.799 121.223 -0.227 0.000 2.079 124 L HA -0.014 4.326 4.340 0.000 0.000 0.210 124 L C 2.256 178.994 176.870 -0.221 0.000 1.081 124 L CA 1.693 56.288 54.840 -0.408 0.000 0.752 124 L CB -0.628 40.993 42.059 -0.730 0.000 0.896 124 L HN 0.266 nan 8.230 nan 0.000 0.433 125 M N -0.960 118.607 119.600 -0.055 0.000 2.067 125 M HA -0.187 4.293 4.480 0.000 0.000 0.260 125 M C 2.349 178.701 176.300 0.086 0.000 1.069 125 M CA 1.921 57.283 55.300 0.104 0.000 1.117 125 M CB -0.661 32.005 32.600 0.111 0.000 1.334 125 M HN 0.432 nan 8.290 nan 0.000 0.407 126 A N -0.040 122.817 122.820 0.060 0.000 1.908 126 A HA -0.176 4.144 4.320 0.000 0.000 0.218 126 A C 2.188 179.817 177.584 0.076 0.000 1.181 126 A CA 2.379 54.474 52.037 0.097 0.000 0.627 126 A CB -1.255 17.782 19.000 0.062 0.000 0.818 126 A HN 0.500 nan 8.150 nan 0.000 0.445 127 T N 0.311 114.881 114.554 0.027 0.000 2.674 127 T HA -0.059 4.291 4.350 0.000 0.000 0.265 127 T C 2.270 177.051 174.700 0.135 0.000 1.039 127 T CA 1.841 63.981 62.100 0.067 0.000 1.150 127 T CB -0.580 68.251 68.868 -0.062 0.000 0.864 127 T HN 0.635 nan 8.240 nan 0.000 0.427 128 A N 1.355 124.226 122.820 0.086 0.000 1.908 128 A HA -0.089 4.231 4.320 0.000 0.000 0.218 128 A C 2.028 179.703 177.584 0.151 0.000 1.181 128 A CA 1.696 53.814 52.037 0.135 0.000 0.627 128 A CB -1.019 18.106 19.000 0.209 0.000 0.818 128 A HN 0.464 nan 8.150 nan 0.000 0.445 129 F N 1.563 121.493 119.950 -0.034 0.000 2.046 129 F HA -0.210 4.317 4.527 0.000 0.000 0.297 129 F C 2.388 178.127 175.800 -0.102 0.000 1.123 129 F CA 2.402 60.354 58.000 -0.081 0.000 1.199 129 F CB -0.917 37.990 39.000 -0.155 0.000 0.972 129 F HN 0.147 nan 8.300 nan 0.000 0.474 130 V N -0.406 119.135 119.914 -0.623 0.000 2.490 130 V HA -0.053 4.067 4.120 0.000 0.000 0.250 130 V C 2.441 178.266 176.094 -0.449 0.000 1.061 130 V CA 1.847 63.645 62.300 -0.837 0.000 1.064 130 V CB -2.109 29.309 31.823 -0.675 0.000 0.670 130 V HN 0.449 nan 8.190 nan 0.000 0.461 131 G N -1.191 107.292 108.800 -0.529 0.000 2.402 131 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 131 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 131 G C 1.499 176.196 174.900 -0.339 0.000 1.162 131 G CA 0.957 45.465 45.100 -0.986 0.000 0.777 131 G HN 0.600 nan 8.290 nan 0.000 0.539 132 Y N 1.335 121.500 120.300 -0.225 0.000 2.274 132 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 132 Y C 2.694 178.576 175.900 -0.029 0.000 1.145 132 Y CA 1.061 59.118 58.100 -0.071 0.000 1.203 132 Y CB -0.040 38.426 38.460 0.010 0.000 0.984 132 Y HN 0.047 nan 8.280 nan 0.000 0.533 133 V N 0.212 120.073 119.914 -0.089 0.000 2.667 133 V HA -0.288 3.832 4.120 0.000 0.000 0.252 133 V C 2.391 178.573 176.094 0.146 0.000 1.065 133 V CA 1.476 63.790 62.300 0.023 0.000 1.083 133 V CB -0.726 31.205 31.823 0.179 0.000 0.692 133 V HN 0.415 nan 8.190 nan 0.000 0.468 134 L N 0.881 122.122 121.223 0.029 0.000 2.021 134 L HA -0.154 4.186 4.340 0.000 0.000 0.215 134 L C 0.284 177.235 176.870 0.136 0.000 1.074 134 L CA 1.944 56.808 54.840 0.039 0.000 0.760 134 L CB -2.257 39.632 42.059 -0.284 0.000 0.889 134 L HN 0.379 nan 8.230 nan 0.000 0.433 135 P HA -0.271 nan 4.420 nan 0.000 0.223 135 P C 0.454 177.953 177.300 0.331 0.000 1.144 135 P CA 1.023 64.169 63.100 0.077 0.000 0.783 135 P CB -0.172 31.464 31.700 -0.107 0.000 0.771 136 W N -0.002 121.317 121.300 0.032 0.000 4.949 136 W HA -0.142 4.518 4.660 0.000 0.000 0.380 136 W C 0.028 176.644 176.519 0.162 0.000 1.446 136 W CA 0.064 57.467 57.345 0.096 0.000 0.869 136 W CB -1.436 28.093 29.460 0.115 0.000 2.591 136 W HN -0.031 nan 8.180 nan 0.000 1.398 137 G N 0.509 109.385 108.800 0.127 0.000 2.532 137 G HA2 0.184 4.144 3.960 0.000 0.000 0.291 137 G HA3 0.184 4.144 3.960 0.000 0.000 0.291 137 G C 0.552 175.433 174.900 -0.031 0.000 1.349 137 G CA 0.054 45.221 45.100 0.112 0.000 1.038 137 G HN 0.193 nan 8.290 nan 0.000 0.518 138 Q N -1.285 118.549 119.800 0.058 0.000 2.079 138 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 138 Q C 2.490 178.671 176.000 0.302 0.000 0.974 138 Q CA 1.133 57.044 55.803 0.181 0.000 0.840 138 Q CB -0.236 28.628 28.738 0.210 0.000 0.898 138 Q HN 0.471 nan 8.270 nan 0.000 0.430 139 M N 0.018 119.753 119.600 0.226 0.000 2.200 139 M HA -0.044 4.436 4.480 0.000 0.000 0.265 139 M C 2.067 178.509 176.300 0.236 0.000 1.066 139 M CA 1.244 56.713 55.300 0.282 0.000 1.127 139 M CB -0.342 32.450 32.600 0.320 0.000 1.379 139 M HN -0.045 nan 8.290 nan 0.000 0.420 140 S N -0.182 115.520 115.700 0.004 0.000 2.359 140 S HA -0.154 4.316 4.470 0.000 0.000 0.224 140 S C 1.759 176.297 174.600 -0.104 0.000 1.035 140 S CA 1.541 59.663 58.200 -0.130 0.000 1.018 140 S CB -0.672 62.399 63.200 -0.215 0.000 0.876 140 S HN 0.575 nan 8.310 nan 0.000 0.448 141 F N 0.689 120.374 119.950 -0.441 0.000 2.084 141 F HA -0.076 4.451 4.527 0.000 0.000 0.296 141 F C 1.805 177.253 175.800 -0.586 0.000 1.111 141 F CA 1.321 58.854 58.000 -0.778 0.000 1.224 141 F CB -0.413 37.888 39.000 -1.164 0.000 0.991 141 F HN 0.220 nan 8.300 nan 0.000 0.471 142 W N 0.271 121.576 121.300 0.009 0.000 2.418 142 W HA 0.071 4.731 4.660 0.000 0.000 0.292 142 W C 2.671 179.188 176.519 -0.004 0.000 1.213 142 W CA 1.162 58.504 57.345 -0.005 0.000 1.283 142 W CB -1.191 28.335 29.460 0.110 0.000 1.119 142 W HN 0.105 nan 8.180 nan 0.000 0.542 143 G N 0.449 109.384 108.800 0.225 0.000 2.440 143 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 143 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 143 G C 1.670 176.716 174.900 0.243 0.000 1.154 143 G CA 1.401 46.626 45.100 0.209 0.000 0.767 143 G HN 0.293 nan 8.290 nan 0.000 0.552 144 A N 0.086 123.039 122.820 0.222 0.000 1.972 144 A HA 0.008 4.328 4.320 0.000 0.000 0.219 144 A C 2.512 180.216 177.584 0.199 0.000 1.169 144 A CA 2.394 54.642 52.037 0.351 0.000 0.635 144 A CB -0.724 18.331 19.000 0.092 0.000 0.810 144 A HN 0.311 nan 8.150 nan 0.000 0.446 145 T N -0.564 113.938 114.554 -0.087 0.000 2.770 145 T HA -0.074 4.276 4.350 0.000 0.000 0.263 145 T C 1.927 176.759 174.700 0.220 0.000 1.039 145 T CA 1.462 63.547 62.100 -0.026 0.000 1.142 145 T CB -0.395 68.355 68.868 -0.198 0.000 0.868 145 T HN 0.156 nan 8.240 nan 0.000 0.435 146 V N 2.192 122.235 119.914 0.214 0.000 2.237 146 V HA -0.155 3.965 4.120 0.000 0.000 0.245 146 V C 2.555 178.758 176.094 0.182 0.000 1.046 146 V CA 1.331 63.761 62.300 0.217 0.000 1.007 146 V CB -0.640 31.305 31.823 0.202 0.000 0.638 146 V HN 0.395 nan 8.190 nan 0.000 0.445 147 I N 1.355 121.986 120.570 0.102 0.000 2.118 147 I HA -0.263 3.907 4.170 0.000 0.000 0.241 147 I C 2.841 179.069 176.117 0.185 0.000 1.070 147 I CA 2.637 63.917 61.300 -0.032 0.000 1.327 147 I CB -1.934 35.735 38.000 -0.552 0.000 1.034 147 I HN 0.574 nan 8.210 nan 0.000 0.405 148 T N -1.010 113.751 114.554 0.344 0.000 2.788 148 T HA -0.146 4.204 4.350 0.000 0.000 0.268 148 T C 1.655 176.556 174.700 0.335 0.000 1.044 148 T CA 1.248 63.592 62.100 0.406 0.000 1.139 148 T CB -0.545 68.660 68.868 0.563 0.000 0.867 148 T HN 0.232 nan 8.240 nan 0.000 0.454 149 N N 1.089 119.987 118.700 0.331 0.000 2.520 149 N HA 0.114 4.854 4.740 0.000 0.000 0.185 149 N C 1.760 177.381 175.510 0.184 0.000 1.068 149 N CA 0.410 53.614 53.050 0.257 0.000 0.911 149 N CB -0.312 38.358 38.487 0.304 0.000 0.961 149 N HN 0.463 nan 8.380 nan 0.000 0.446 150 L N -0.493 120.830 121.223 0.166 0.000 2.042 150 L HA -0.147 4.193 4.340 0.000 0.000 0.210 150 L C 1.689 178.511 176.870 -0.081 0.000 1.076 150 L CA 1.197 56.037 54.840 -0.000 0.000 0.749 150 L CB -0.531 41.449 42.059 -0.132 0.000 0.893 150 L HN 0.069 nan 8.230 nan 0.000 0.432 151 F N 0.009 119.959 119.950 -0.000 0.000 2.408 151 F HA -0.189 4.338 4.527 0.000 0.000 0.300 151 F C 2.804 178.594 175.800 -0.017 0.000 1.090 151 F CA 1.131 59.123 58.000 -0.013 0.000 1.427 151 F CB -0.587 38.398 39.000 -0.026 0.000 1.070 151 F HN 0.174 nan 8.300 nan 0.000 0.549 152 S N 0.027 115.810 115.700 0.139 0.000 2.507 152 S HA -0.049 4.421 4.470 0.000 0.000 0.235 152 S C 2.058 176.706 174.600 0.080 0.000 0.988 152 S CA 0.559 58.821 58.200 0.104 0.000 0.944 152 S CB -0.534 62.736 63.200 0.118 0.000 0.762 152 S HN 0.252 nan 8.310 nan 0.000 0.526 153 A N 1.430 124.274 122.820 0.039 0.000 2.066 153 A HA 0.307 4.627 4.320 0.000 0.000 0.218 153 A C 0.993 178.567 177.584 -0.017 0.000 1.157 153 A CA 0.146 52.186 52.037 0.004 0.000 0.670 153 A CB -0.685 18.296 19.000 -0.031 0.000 0.804 153 A HN 0.632 nan 8.150 nan 0.000 0.453 154 I N 2.376 122.942 120.570 -0.008 0.000 2.683 154 I HA 0.062 4.232 4.170 0.000 0.000 0.286 154 I C -1.893 174.201 176.117 -0.039 0.000 1.175 154 I CA -1.494 59.790 61.300 -0.027 0.000 1.429 154 I CB 0.586 38.597 38.000 0.018 0.000 1.371 154 I HN 0.170 nan 8.210 nan 0.000 0.569 155 P HA 0.026 nan 4.420 nan 0.000 0.271 155 P C -0.076 177.124 177.300 -0.168 0.000 1.216 155 P CA 0.397 63.346 63.100 -0.252 0.000 0.776 155 P CB 0.688 32.052 31.700 -0.559 0.000 0.881 156 Y N 0.318 120.639 120.300 0.035 0.000 2.750 156 Y HA -0.375 4.175 4.550 0.000 0.000 0.477 156 Y C 1.980 177.908 175.900 0.047 0.000 1.138 156 Y CA 0.926 59.047 58.100 0.036 0.000 2.829 156 Y CB -1.881 36.592 38.460 0.022 0.000 1.073 156 Y HN 0.336 nan 8.280 nan 0.000 0.590 157 I N 0.067 120.764 120.570 0.212 0.000 3.111 157 I HA 0.190 4.360 4.170 0.000 0.000 0.272 157 I C 2.051 178.227 176.117 0.099 0.000 1.268 157 I CA 1.221 62.593 61.300 0.120 0.000 1.467 157 I CB -0.640 37.402 38.000 0.070 0.000 1.087 157 I HN 0.370 nan 8.210 nan 0.000 0.467 158 G N 1.736 110.604 108.800 0.112 0.000 2.553 158 G HA2 -0.406 3.554 3.960 0.000 0.000 0.218 158 G HA3 -0.406 3.554 3.960 0.000 0.000 0.218 158 G C 1.514 176.479 174.900 0.107 0.000 1.195 158 G CA 1.693 46.857 45.100 0.107 0.000 0.779 158 G HN 0.608 nan 8.290 nan 0.000 0.577 159 H N 0.570 119.674 119.070 0.055 0.000 2.353 159 H HA -0.047 4.509 4.556 0.000 0.000 0.300 159 H C 2.723 178.073 175.328 0.037 0.000 1.090 159 H CA 2.246 58.322 56.048 0.047 0.000 1.327 159 H CB -0.468 29.344 29.762 0.084 0.000 1.383 159 H HN 0.288 nan 8.280 nan 0.000 0.508 160 T N 1.153 115.707 114.554 0.001 0.000 2.720 160 T HA -0.133 4.217 4.350 0.000 0.000 0.268 160 T C 2.247 176.922 174.700 -0.042 0.000 1.037 160 T CA 1.521 63.597 62.100 -0.039 0.000 1.144 160 T CB -0.296 68.592 68.868 0.033 0.000 0.864 160 T HN 0.258 nan 8.240 nan 0.000 0.444 161 L N 0.595 121.805 121.223 -0.022 0.000 2.056 161 L HA -0.060 4.280 4.340 0.000 0.000 0.207 161 L C 2.689 179.537 176.870 -0.036 0.000 1.078 161 L CA 0.856 55.708 54.840 0.020 0.000 0.749 161 L CB -0.750 41.327 42.059 0.031 0.000 0.901 161 L HN 0.163 nan 8.230 nan 0.000 0.433 162 V N -0.048 119.730 119.914 -0.226 0.000 2.261 162 V HA -0.271 3.849 4.120 0.000 0.000 0.246 162 V C 2.359 178.002 176.094 -0.751 0.000 1.047 162 V CA 1.786 63.723 62.300 -0.604 0.000 1.015 162 V CB -0.460 30.927 31.823 -0.726 0.000 0.642 162 V HN 0.436 nan 8.190 nan 0.000 0.446 163 E N -1.326 118.594 120.200 -0.467 0.000 2.153 163 E HA -0.273 4.077 4.350 0.000 0.000 0.194 163 E C 1.869 178.451 176.600 -0.029 0.000 0.988 163 E CA 1.555 57.864 56.400 -0.151 0.000 0.811 163 E CB -0.173 29.449 29.700 -0.131 0.000 0.746 163 E HN 0.773 nan 8.360 nan 0.000 0.466 164 W N 1.375 122.561 121.300 -0.190 0.000 2.381 164 W HA -0.147 4.513 4.660 0.000 0.000 0.321 164 W C 2.416 178.879 176.519 -0.094 0.000 1.196 164 W CA 2.018 59.293 57.345 -0.117 0.000 1.304 164 W CB -0.692 28.704 29.460 -0.106 0.000 1.166 164 W HN -0.009 nan 8.180 nan 0.000 0.473 165 A N -0.074 122.655 122.820 -0.151 0.000 1.958 165 A HA -0.260 4.060 4.320 0.000 0.000 0.221 165 A C 1.783 179.250 177.584 -0.195 0.000 1.178 165 A CA 1.931 53.779 52.037 -0.315 0.000 0.642 165 A CB -1.553 17.345 19.000 -0.170 0.000 0.816 165 A HN 0.582 nan 8.150 nan 0.000 0.453 166 W N -1.620 119.554 121.300 -0.211 0.000 2.476 166 W HA 0.252 4.912 4.660 0.000 0.000 0.281 166 W C 1.881 178.230 176.519 -0.283 0.000 1.230 166 W CA 0.942 58.151 57.345 -0.227 0.000 1.287 166 W CB -1.125 28.247 29.460 -0.147 0.000 1.108 166 W HN 0.693 nan 8.180 nan 0.000 0.567 167 G N -0.052 108.699 108.800 -0.083 0.000 2.143 167 G HA2 -0.025 3.935 3.960 0.000 0.000 0.249 167 G HA3 -0.025 3.935 3.960 0.000 0.000 0.249 167 G C 0.473 175.267 174.900 -0.176 0.000 0.981 167 G CA 0.464 45.457 45.100 -0.178 0.000 0.665 167 G HN 0.703 nan 8.290 nan 0.000 0.528 168 G N -1.790 106.918 108.800 -0.153 0.000 2.450 168 G HA2 0.545 4.505 3.960 0.000 0.000 0.273 168 G HA3 0.545 4.505 3.960 0.000 0.000 0.273 168 G C 0.016 174.714 174.900 -0.336 0.000 1.221 168 G CA 0.071 44.928 45.100 -0.404 0.000 0.900 168 G HN 0.405 nan 8.290 nan 0.000 0.483 169 F N 1.868 121.904 119.950 0.143 0.000 2.727 169 F HA 0.484 5.011 4.527 0.000 0.000 0.302 169 F C 1.264 177.086 175.800 0.036 0.000 1.097 169 F CA 0.469 58.588 58.000 0.199 0.000 1.330 169 F CB 0.623 39.704 39.000 0.134 0.000 1.084 169 F HN 0.561 nan 8.300 nan 0.000 0.578 170 S N -2.109 113.452 115.700 -0.231 0.000 2.643 170 S HA 0.379 4.849 4.470 0.000 0.000 0.266 170 S C -1.017 172.902 174.600 -1.136 0.000 1.130 170 S CA -1.224 56.361 58.200 -1.024 0.000 0.817 170 S CB 0.796 63.745 63.200 -0.419 0.000 1.107 170 S HN -0.252 nan 8.310 nan 0.000 0.471 171 V N 2.260 121.375 119.914 -1.333 0.000 2.493 171 V HA 0.385 4.505 4.120 0.000 0.000 0.292 171 V C 0.136 176.101 176.094 -0.216 0.000 1.016 171 V CA 1.145 62.965 62.300 -0.800 0.000 1.097 171 V CB 0.330 31.666 31.823 -0.811 0.000 0.947 171 V HN 0.911 nan 8.190 nan 0.000 0.479 172 D N 3.022 123.366 120.400 -0.094 0.000 3.103 172 D HA 0.163 4.803 4.640 0.000 0.000 0.337 172 D C 0.871 177.111 176.300 -0.101 0.000 1.356 172 D CA -0.654 53.374 54.000 0.047 0.000 0.951 172 D CB 1.210 41.988 40.800 -0.037 0.000 1.438 172 D HN 0.261 nan 8.370 nan 0.000 0.562 173 N N 0.089 118.695 118.700 -0.157 0.000 2.094 173 N HA -0.065 4.675 4.740 0.000 0.000 0.191 173 N C -1.341 174.023 175.510 -0.243 0.000 1.023 173 N CA 2.002 54.891 53.050 -0.269 0.000 0.857 173 N CB -0.416 37.946 38.487 -0.207 0.000 1.013 173 N HN 0.232 nan 8.380 nan 0.000 0.426 174 P HA -0.018 nan 4.420 nan 0.000 0.223 174 P C 0.695 177.859 177.300 -0.227 0.000 1.151 174 P CA 1.191 64.183 63.100 -0.180 0.000 0.787 174 P CB 0.006 31.612 31.700 -0.156 0.000 0.788 175 T N 0.613 114.995 114.554 -0.287 0.000 2.770 175 T HA -0.084 4.266 4.350 0.000 0.000 0.263 175 T C 1.798 176.151 174.700 -0.578 0.000 1.039 175 T CA 0.711 62.525 62.100 -0.477 0.000 1.142 175 T CB -0.849 67.735 68.868 -0.474 0.000 0.868 175 T HN 0.000 nan 8.240 nan 0.000 0.435 176 L N 2.104 123.069 121.223 -0.430 0.000 2.017 176 L HA -0.112 4.228 4.340 0.000 0.000 0.208 176 L C 2.713 179.519 176.870 -0.108 0.000 1.073 176 L CA 2.360 56.994 54.840 -0.343 0.000 0.745 176 L CB -1.419 40.245 42.059 -0.658 0.000 0.894 176 L HN 0.449 nan 8.230 nan 0.000 0.432 177 T N -1.534 112.948 114.554 -0.120 0.000 2.746 177 T HA -0.255 4.095 4.350 0.000 0.000 0.267 177 T C 1.942 176.701 174.700 0.099 0.000 1.039 177 T CA 1.345 63.458 62.100 0.022 0.000 1.142 177 T CB -0.725 68.122 68.868 -0.035 0.000 0.866 177 T HN 0.606 nan 8.240 nan 0.000 0.444 178 R N -0.058 120.451 120.500 0.015 0.000 2.115 178 R HA 0.001 4.341 4.340 0.000 0.000 0.230 178 R C 1.973 178.429 176.300 0.261 0.000 1.111 178 R CA 1.116 57.259 56.100 0.071 0.000 0.976 178 R CB -0.820 29.471 30.300 -0.016 0.000 0.870 178 R HN 0.286 nan 8.270 nan 0.000 0.445 179 F N 1.013 120.983 119.950 0.033 0.000 2.234 179 F HA -0.033 4.494 4.527 0.000 0.000 0.299 179 F C 2.105 178.010 175.800 0.174 0.000 1.087 179 F CA 0.109 58.136 58.000 0.045 0.000 1.340 179 F CB -0.884 38.103 39.000 -0.022 0.000 1.031 179 F HN -0.024 nan 8.300 nan 0.000 0.500 180 F N 0.398 120.503 119.950 0.258 0.000 2.102 180 F HA -0.155 4.372 4.527 0.000 0.000 0.298 180 F C 2.361 178.323 175.800 0.270 0.000 1.105 180 F CA 1.341 59.498 58.000 0.262 0.000 1.239 180 F CB -0.202 38.966 39.000 0.280 0.000 0.991 180 F HN -0.077 nan 8.300 nan 0.000 0.474 181 A N 1.105 123.949 122.820 0.040 0.000 1.883 181 A HA -0.197 4.123 4.320 0.000 0.000 0.217 181 A C 2.209 179.795 177.584 0.003 0.000 1.186 181 A CA 1.867 53.837 52.037 -0.113 0.000 0.624 181 A CB -1.264 17.700 19.000 -0.059 0.000 0.822 181 A HN 0.531 nan 8.150 nan 0.000 0.444 182 L N -1.667 119.606 121.223 0.084 0.000 2.046 182 L HA -0.221 4.119 4.340 0.000 0.000 0.208 182 L C 2.680 179.611 176.870 0.102 0.000 1.077 182 L CA 1.849 56.736 54.840 0.077 0.000 0.747 182 L CB -0.615 41.476 42.059 0.054 0.000 0.896 182 L HN 0.631 nan 8.230 nan 0.000 0.432 183 H N -0.724 118.373 119.070 0.045 0.000 2.423 183 H HA -0.209 4.347 4.556 0.000 0.000 0.297 183 H C 1.929 177.301 175.328 0.074 0.000 1.075 183 H CA 1.487 57.562 56.048 0.045 0.000 1.342 183 H CB -0.088 29.731 29.762 0.095 0.000 1.395 183 H HN 0.272 nan 8.280 nan 0.000 0.530 184 F N -0.871 118.982 119.950 -0.161 0.000 2.187 184 F HA -0.082 4.445 4.527 0.000 0.000 0.295 184 F C 2.128 177.940 175.800 0.020 0.000 1.091 184 F CA 0.609 58.510 58.000 -0.165 0.000 1.308 184 F CB 0.027 38.833 39.000 -0.324 0.000 1.030 184 F HN 0.270 nan 8.300 nan 0.000 0.487 185 L N 0.460 121.862 121.223 0.297 0.000 2.023 185 L HA -0.123 4.217 4.340 0.000 0.000 0.205 185 L C 2.034 179.036 176.870 0.220 0.000 1.073 185 L CA 1.658 56.659 54.840 0.269 0.000 0.745 185 L CB -0.953 41.170 42.059 0.106 0.000 0.900 185 L HN 0.146 nan 8.230 nan 0.000 0.435 186 L N -0.151 121.120 121.223 0.080 0.000 2.021 186 L HA -0.234 4.106 4.340 0.000 0.000 0.215 186 L C -0.070 176.768 176.870 -0.053 0.000 1.074 186 L CA 1.779 56.627 54.840 0.013 0.000 0.760 186 L CB -2.136 39.912 42.059 -0.017 0.000 0.889 186 L HN 0.267 nan 8.230 nan 0.000 0.433 187 P HA -0.201 nan 4.420 nan 0.000 0.216 187 P C 1.458 178.560 177.300 -0.330 0.000 1.150 187 P CA 1.623 64.530 63.100 -0.322 0.000 0.843 187 P CB -0.063 31.326 31.700 -0.518 0.000 0.787 188 F N -0.761 119.169 119.950 -0.032 0.000 2.325 188 F HA -0.051 4.476 4.527 0.000 0.000 0.299 188 F C 2.382 178.176 175.800 -0.010 0.000 1.090 188 F CA 0.968 58.962 58.000 -0.010 0.000 1.392 188 F CB -1.097 37.911 39.000 0.014 0.000 1.053 188 F HN -0.110 nan 8.300 nan 0.000 0.521 189 A N 0.358 123.250 122.820 0.121 0.000 1.929 189 A HA -0.087 4.233 4.320 0.000 0.000 0.216 189 A C 2.206 179.801 177.584 0.019 0.000 1.176 189 A CA 1.195 53.273 52.037 0.068 0.000 0.628 189 A CB -0.917 18.113 19.000 0.049 0.000 0.816 189 A HN 0.371 nan 8.150 nan 0.000 0.444 190 I N -0.196 120.356 120.570 -0.029 0.000 2.179 190 I HA -0.302 3.868 4.170 0.000 0.000 0.242 190 I C 3.005 179.101 176.117 -0.036 0.000 1.088 190 I CA 1.096 62.361 61.300 -0.059 0.000 1.357 190 I CB -0.347 37.587 38.000 -0.110 0.000 1.051 190 I HN 0.368 nan 8.210 nan 0.000 0.409 191 A N 0.890 123.689 122.820 -0.035 0.000 1.883 191 A HA -0.166 4.154 4.320 0.000 0.000 0.217 191 A C 2.424 180.020 177.584 0.020 0.000 1.186 191 A CA 2.073 54.103 52.037 -0.012 0.000 0.624 191 A CB -1.495 17.503 19.000 -0.002 0.000 0.822 191 A HN 0.474 nan 8.150 nan 0.000 0.444 192 G N -0.015 108.812 108.800 0.044 0.000 2.433 192 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 192 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 192 G C 1.492 176.411 174.900 0.032 0.000 1.186 192 G CA 1.122 46.247 45.100 0.043 0.000 0.779 192 G HN 0.483 nan 8.290 nan 0.000 0.543 193 I N 1.090 121.679 120.570 0.031 0.000 2.567 193 I HA -0.148 4.022 4.170 0.000 0.000 0.257 193 I C 2.817 178.964 176.117 0.048 0.000 1.184 193 I CA 1.109 62.434 61.300 0.043 0.000 1.451 193 I CB -0.294 37.722 38.000 0.027 0.000 1.089 193 I HN 0.095 nan 8.210 nan 0.000 0.441 194 T N 1.165 115.731 114.554 0.020 0.000 2.788 194 T HA -0.090 4.260 4.350 0.000 0.000 0.268 194 T C 1.960 176.702 174.700 0.070 0.000 1.044 194 T CA 1.025 63.147 62.100 0.036 0.000 1.139 194 T CB -0.035 68.833 68.868 0.000 0.000 0.867 194 T HN 0.143 nan 8.240 nan 0.000 0.454 195 I N 1.438 122.024 120.570 0.027 0.000 2.226 195 I HA -0.107 4.063 4.170 0.000 0.000 0.245 195 I C 2.277 178.379 176.117 -0.024 0.000 1.100 195 I CA 1.060 62.353 61.300 -0.011 0.000 1.374 195 I CB -1.132 36.856 38.000 -0.019 0.000 1.057 195 I HN 0.227 nan 8.210 nan 0.000 0.413 196 I N 0.246 120.826 120.570 0.018 0.000 2.226 196 I HA -0.300 3.870 4.170 0.000 0.000 0.245 196 I C 2.626 178.831 176.117 0.147 0.000 1.100 196 I CA 1.550 62.856 61.300 0.011 0.000 1.374 196 I CB -1.792 36.273 38.000 0.109 0.000 1.057 196 I HN 0.289 nan 8.210 nan 0.000 0.413 197 H N 1.586 120.717 119.070 0.102 0.000 2.267 197 H HA -0.125 4.431 4.556 0.000 0.000 0.297 197 H C 2.212 177.576 175.328 0.060 0.000 1.080 197 H CA 1.890 58.022 56.048 0.140 0.000 1.278 197 H CB -0.345 29.466 29.762 0.081 0.000 1.365 197 H HN 0.196 nan 8.280 nan 0.000 0.489 198 L N -0.734 120.485 121.223 -0.007 0.000 2.275 198 L HA -0.138 4.202 4.340 0.000 0.000 0.215 198 L C 2.391 178.963 176.870 -0.497 0.000 1.119 198 L CA 1.375 56.049 54.840 -0.277 0.000 0.790 198 L CB -0.416 41.488 42.059 -0.257 0.000 0.919 198 L HN 0.362 nan 8.230 nan 0.000 0.443 199 T N -0.479 113.895 114.554 -0.300 0.000 2.812 199 T HA -0.106 4.244 4.350 0.000 0.000 0.264 199 T C 1.614 176.173 174.700 -0.234 0.000 1.042 199 T CA 1.227 63.134 62.100 -0.321 0.000 1.140 199 T CB -0.179 68.499 68.868 -0.317 0.000 0.870 199 T HN 0.082 nan 8.240 nan 0.000 0.445 200 F N 1.049 120.929 119.950 -0.118 0.000 2.134 200 F HA 0.033 4.560 4.527 0.000 0.000 0.299 200 F C 2.078 177.792 175.800 -0.144 0.000 1.097 200 F CA 0.378 58.326 58.000 -0.086 0.000 1.264 200 F CB -0.882 38.097 39.000 -0.034 0.000 1.001 200 F HN 0.070 nan 8.300 nan 0.000 0.479 201 L N 0.014 121.235 121.223 -0.004 0.000 2.013 201 L HA -0.270 4.070 4.340 0.000 0.000 0.212 201 L C 2.225 179.089 176.870 -0.011 0.000 1.073 201 L CA 2.127 56.908 54.840 -0.097 0.000 0.753 201 L CB -1.088 40.908 42.059 -0.104 0.000 0.890 201 L HN 0.282 nan 8.230 nan 0.000 0.432 202 H N -1.273 117.746 119.070 -0.085 0.000 2.545 202 H HA -0.067 4.489 4.556 0.000 0.000 0.282 202 H C 1.630 176.911 175.328 -0.077 0.000 1.020 202 H CA 0.340 56.342 56.048 -0.077 0.000 1.243 202 H CB 0.278 30.004 29.762 -0.060 0.000 1.377 202 H HN 0.424 nan 8.280 nan 0.000 0.581 203 E N 0.507 120.730 120.200 0.038 0.000 2.204 203 E HA -0.107 4.243 4.350 0.000 0.000 0.195 203 E C 1.980 178.557 176.600 -0.037 0.000 0.990 203 E CA 1.336 57.741 56.400 0.008 0.000 0.821 203 E CB 0.161 29.880 29.700 0.032 0.000 0.750 203 E HN 0.554 nan 8.360 nan 0.000 0.477 204 S N -1.976 113.650 115.700 -0.123 0.000 2.649 204 S HA 0.398 4.868 4.470 0.000 0.000 0.246 204 S C 0.950 175.478 174.600 -0.119 0.000 1.057 204 S CA 0.285 58.389 58.200 -0.161 0.000 1.051 204 S CB 1.083 64.054 63.200 -0.383 0.000 1.018 204 S HN 0.319 nan 8.310 nan 0.000 0.569 205 G N 1.535 110.277 108.800 -0.096 0.000 2.855 205 G HA2 -0.114 3.846 3.960 0.000 0.000 0.352 205 G HA3 -0.114 3.846 3.960 0.000 0.000 0.352 205 G C -0.344 174.569 174.900 0.022 0.000 1.415 205 G CA -0.457 44.629 45.100 -0.024 0.000 0.871 205 G HN 0.727 nan 8.290 nan 0.000 0.543 206 S N -0.317 115.443 115.700 0.100 0.000 2.584 206 S HA 0.350 4.820 4.470 0.000 0.000 0.270 206 S C 0.983 175.749 174.600 0.277 0.000 1.346 206 S CA 0.159 58.501 58.200 0.236 0.000 1.018 206 S CB 1.060 64.348 63.200 0.146 0.000 0.899 206 S HN 0.841 nan 8.310 nan 0.000 0.542 207 N N 0.508 119.464 118.700 0.426 0.000 2.448 207 N HA 0.342 5.082 4.740 0.000 0.000 0.274 207 N C -0.692 174.841 175.510 0.038 0.000 1.239 207 N CA -0.571 52.630 53.050 0.252 0.000 0.982 207 N CB 0.536 39.139 38.487 0.193 0.000 1.199 207 N HN 0.801 nan 8.380 nan 0.000 0.576 208 N N -1.485 117.165 118.700 -0.084 0.000 2.610 208 N HA 0.386 5.126 4.740 0.000 0.000 0.264 208 N C -2.547 172.809 175.510 -0.256 0.000 1.348 208 N CA -1.192 51.557 53.050 -0.501 0.000 0.819 208 N CB 1.983 40.242 38.487 -0.380 0.000 1.521 208 N HN 0.179 nan 8.380 nan 0.000 0.497 209 P HA -0.196 nan 4.420 nan 0.000 0.217 209 P C 0.954 178.332 177.300 0.129 0.000 1.151 209 P CA 1.394 64.499 63.100 0.009 0.000 0.849 209 P CB 0.224 31.925 31.700 0.002 0.000 0.787 210 L N -2.075 119.151 121.223 0.005 0.000 2.478 210 L HA 0.137 4.477 4.340 0.000 0.000 0.223 210 L C 1.699 178.579 176.870 0.017 0.000 1.140 210 L CA 0.816 55.651 54.840 -0.008 0.000 0.842 210 L CB -1.240 40.872 42.059 0.088 0.000 0.953 210 L HN 0.115 nan 8.230 nan 0.000 0.452 211 G N 1.924 110.736 108.800 0.021 0.000 2.203 211 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 211 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 211 G C 0.232 175.142 174.900 0.016 0.000 1.012 211 G CA 0.766 45.868 45.100 0.004 0.000 0.749 211 G HN 0.536 nan 8.290 nan 0.000 0.512 212 I N -2.989 117.601 120.570 0.032 0.000 2.646 212 I HA 0.800 4.970 4.170 0.000 0.000 0.299 212 I C 0.502 176.630 176.117 0.018 0.000 1.036 212 I CA -0.919 60.404 61.300 0.038 0.000 1.074 212 I CB 2.013 40.055 38.000 0.071 0.000 1.258 212 I HN 0.094 nan 8.210 nan 0.000 0.430 213 S N 2.580 118.291 115.700 0.018 0.000 2.642 213 S HA -0.017 4.453 4.470 0.000 0.000 0.308 213 S C 1.061 175.666 174.600 0.008 0.000 1.255 213 S CA 0.397 58.607 58.200 0.017 0.000 1.057 213 S CB 0.095 63.306 63.200 0.019 0.000 0.785 213 S HN 0.859 nan 8.310 nan 0.000 0.500 214 S N 2.793 118.493 115.700 0.001 0.000 2.568 214 S HA 0.175 4.645 4.470 0.000 0.000 0.232 214 S C 0.717 175.314 174.600 -0.006 0.000 0.975 214 S CA -0.428 57.764 58.200 -0.013 0.000 0.949 214 S CB 0.182 63.359 63.200 -0.038 0.000 0.829 214 S HN 0.718 nan 8.310 nan 0.000 0.479 215 D N 3.159 123.562 120.400 0.005 0.000 2.221 215 D HA -0.099 4.541 4.640 0.000 0.000 0.204 215 D C 1.932 178.235 176.300 0.004 0.000 0.982 215 D CA 1.627 55.632 54.000 0.007 0.000 0.857 215 D CB -0.260 40.547 40.800 0.012 0.000 0.934 215 D HN 0.665 nan 8.370 nan 0.000 0.475 216 S N -0.936 114.764 115.700 0.001 0.000 2.527 216 S HA -0.043 4.427 4.470 0.000 0.000 0.222 216 S C 0.631 175.226 174.600 -0.009 0.000 0.985 216 S CA 0.102 58.301 58.200 -0.002 0.000 0.921 216 S CB 0.518 63.717 63.200 -0.001 0.000 0.772 216 S HN -0.030 nan 8.310 nan 0.000 0.529 217 D N 0.927 121.319 120.400 -0.014 0.000 2.846 217 D HA 0.328 4.968 4.640 0.000 0.000 0.279 217 D C -0.946 175.338 176.300 -0.027 0.000 1.222 217 D CA -0.213 53.772 54.000 -0.026 0.000 0.769 217 D CB 0.313 41.091 40.800 -0.036 0.000 1.299 217 D HN 0.179 nan 8.370 nan 0.000 0.537 218 K N 0.609 121.004 120.400 -0.009 0.000 2.123 218 K HA 0.733 5.053 4.320 0.000 0.000 0.248 218 K C 0.185 176.800 176.600 0.024 0.000 0.969 218 K CA -0.903 55.390 56.287 0.011 0.000 0.882 218 K CB 2.016 34.530 32.500 0.024 0.000 1.080 218 K HN 0.319 nan 8.250 nan 0.000 0.441 219 I N -1.743 118.870 120.570 0.071 0.000 2.894 219 I HA 0.459 4.629 4.170 0.000 0.000 0.302 219 I C -2.730 173.529 176.117 0.237 0.000 1.188 219 I CA -2.981 58.390 61.300 0.118 0.000 1.014 219 I CB 2.294 40.274 38.000 -0.033 0.000 1.242 219 I HN 0.370 nan 8.210 nan 0.000 0.430 220 P HA -0.029 nan 4.420 nan 0.000 0.267 220 P C 0.448 177.944 177.300 0.326 0.000 1.205 220 P CA 0.154 63.406 63.100 0.254 0.000 0.765 220 P CB 0.698 32.503 31.700 0.175 0.000 0.828 221 F N 3.365 123.457 119.950 0.237 0.000 2.154 221 F HA -0.195 4.332 4.527 0.000 0.000 0.301 221 F C 1.187 177.151 175.800 0.274 0.000 1.087 221 F CA 1.580 59.765 58.000 0.308 0.000 1.274 221 F CB -0.408 38.711 39.000 0.199 0.000 1.009 221 F HN 0.421 nan 8.300 nan 0.000 0.485 222 H N 1.152 120.327 119.070 0.175 0.000 2.459 222 H HA 0.315 4.871 4.556 0.000 0.000 0.332 222 H C -2.057 173.201 175.328 -0.117 0.000 1.094 222 H CA -2.659 53.406 56.048 0.028 0.000 1.224 222 H CB 1.581 31.426 29.762 0.138 0.000 1.449 222 H HN -0.137 nan 8.280 nan 0.000 0.484 223 P HA 0.007 nan 4.420 nan 0.000 0.268 223 P C 0.353 177.410 177.300 -0.405 0.000 1.329 223 P CA 0.271 62.936 63.100 -0.724 0.000 0.899 223 P CB 0.153 31.422 31.700 -0.717 0.000 1.378 224 Y N -0.240 119.872 120.300 -0.313 0.000 2.070 224 Y HA -0.208 4.342 4.550 0.000 0.000 0.280 224 Y C 2.188 177.698 175.900 -0.650 0.000 1.148 224 Y CA 1.559 59.356 58.100 -0.505 0.000 1.125 224 Y CB -1.062 37.014 38.460 -0.640 0.000 0.975 224 Y HN -0.093 nan 8.280 nan 0.000 0.492 225 Y N -0.696 119.414 120.300 -0.317 0.000 2.517 225 Y HA -0.104 4.446 4.550 0.000 0.000 0.281 225 Y C 2.565 178.105 175.900 -0.599 0.000 1.125 225 Y CA 0.450 58.240 58.100 -0.515 0.000 1.283 225 Y CB -0.177 37.879 38.460 -0.673 0.000 1.042 225 Y HN 0.126 nan 8.280 nan 0.000 0.547 226 S N -0.345 115.048 115.700 -0.513 0.000 2.355 226 S HA -0.194 4.276 4.470 0.000 0.000 0.222 226 S C 1.743 176.287 174.600 -0.094 0.000 1.031 226 S CA 1.012 59.137 58.200 -0.126 0.000 0.993 226 S CB -1.018 62.261 63.200 0.131 0.000 0.859 226 S HN 0.321 nan 8.310 nan 0.000 0.453 227 F N 2.256 122.136 119.950 -0.116 0.000 2.146 227 F HA 0.120 4.647 4.527 0.000 0.000 0.298 227 F C 2.651 178.407 175.800 -0.073 0.000 1.096 227 F CA 1.432 59.378 58.000 -0.089 0.000 1.275 227 F CB -0.240 38.676 39.000 -0.140 0.000 1.008 227 F HN 0.157 nan 8.300 nan 0.000 0.480 228 K N 0.180 120.631 120.400 0.084 0.000 2.097 228 K HA -0.181 4.139 4.320 0.000 0.000 0.205 228 K C 1.563 178.197 176.600 0.057 0.000 1.050 228 K CA 1.827 58.145 56.287 0.052 0.000 0.938 228 K CB -0.149 32.369 32.500 0.030 0.000 0.718 228 K HN 0.083 nan 8.250 nan 0.000 0.442 229 D N 0.672 121.112 120.400 0.066 0.000 2.144 229 D HA -0.101 4.539 4.640 0.000 0.000 0.200 229 D C 1.795 178.114 176.300 0.032 0.000 0.978 229 D CA 0.964 55.006 54.000 0.070 0.000 0.833 229 D CB -0.013 40.875 40.800 0.148 0.000 0.961 229 D HN 0.262 nan 8.370 nan 0.000 0.470 230 I N 0.289 120.864 120.570 0.008 0.000 2.394 230 I HA -0.206 3.964 4.170 0.000 0.000 0.251 230 I C 2.170 178.292 176.117 0.008 0.000 1.136 230 I CA 0.354 61.645 61.300 -0.014 0.000 1.425 230 I CB -0.030 37.919 38.000 -0.084 0.000 1.079 230 I HN 0.041 nan 8.210 nan 0.000 0.425 231 L N 1.132 122.370 121.223 0.024 0.000 2.027 231 L HA -0.005 4.335 4.340 0.000 0.000 0.206 231 L C 2.362 179.243 176.870 0.018 0.000 1.074 231 L CA 2.190 57.049 54.840 0.031 0.000 0.745 231 L CB -1.334 40.750 42.059 0.041 0.000 0.898 231 L HN 0.147 nan 8.230 nan 0.000 0.433 232 G N -0.289 108.510 108.800 -0.002 0.000 2.450 232 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 232 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 232 G C 1.564 176.465 174.900 0.003 0.000 1.130 232 G CA 0.999 46.076 45.100 -0.038 0.000 0.760 232 G HN 0.425 nan 8.290 nan 0.000 0.557 233 L N 1.692 122.930 121.223 0.025 0.000 1.976 233 L HA -0.054 4.286 4.340 0.000 0.000 0.209 233 L C 3.155 180.079 176.870 0.091 0.000 1.071 233 L CA 3.004 57.885 54.840 0.068 0.000 0.746 233 L CB -1.282 40.805 42.059 0.047 0.000 0.890 233 L HN 0.337 nan 8.230 nan 0.000 0.432 234 T N -2.670 111.920 114.554 0.060 0.000 2.881 234 T HA -0.176 4.174 4.350 0.000 0.000 0.270 234 T C 2.055 176.801 174.700 0.077 0.000 1.068 234 T CA 1.584 63.720 62.100 0.060 0.000 1.131 234 T CB -0.749 68.143 68.868 0.040 0.000 0.871 234 T HN 0.391 nan 8.240 nan 0.000 0.479 235 L N -0.360 120.909 121.223 0.077 0.000 2.027 235 L HA 0.038 4.378 4.340 0.000 0.000 0.206 235 L C 3.019 179.976 176.870 0.146 0.000 1.074 235 L CA 1.144 56.036 54.840 0.087 0.000 0.745 235 L CB -0.492 41.601 42.059 0.057 0.000 0.898 235 L HN 0.248 nan 8.230 nan 0.000 0.433 236 M N -1.025 118.699 119.600 0.207 0.000 2.419 236 M HA -0.100 4.380 4.480 0.000 0.000 0.264 236 M C 2.166 178.666 176.300 0.332 0.000 1.082 236 M CA 1.096 56.628 55.300 0.385 0.000 1.119 236 M CB -0.710 32.227 32.600 0.563 0.000 1.398 236 M HN 0.206 nan 8.290 nan 0.000 0.453 237 L N 0.305 121.639 121.223 0.186 0.000 2.201 237 L HA -0.078 4.262 4.340 0.000 0.000 0.212 237 L C 2.171 179.088 176.870 0.078 0.000 1.105 237 L CA 1.626 56.514 54.840 0.080 0.000 0.775 237 L CB -0.804 41.296 42.059 0.069 0.000 0.913 237 L HN 0.230 nan 8.230 nan 0.000 0.440 238 T N 0.200 114.815 114.554 0.102 0.000 2.668 238 T HA -0.076 4.274 4.350 0.000 0.000 0.262 238 T C -0.398 174.374 174.700 0.120 0.000 1.045 238 T CA 1.708 63.864 62.100 0.092 0.000 1.152 238 T CB -0.949 67.976 68.868 0.095 0.000 0.864 238 T HN 0.229 nan 8.240 nan 0.000 0.419 239 P HA -0.072 nan 4.420 nan 0.000 0.215 239 P C 1.342 178.772 177.300 0.216 0.000 1.157 239 P CA 0.934 64.150 63.100 0.193 0.000 0.868 239 P CB -0.197 31.644 31.700 0.234 0.000 0.788 240 F N 0.278 120.217 119.950 -0.018 0.000 2.027 240 F HA -0.274 4.253 4.527 0.000 0.000 0.297 240 F C 1.936 177.690 175.800 -0.077 0.000 1.129 240 F CA 1.404 59.313 58.000 -0.151 0.000 1.195 240 F CB -0.587 38.047 39.000 -0.609 0.000 0.960 240 F HN -0.243 nan 8.300 nan 0.000 0.485 241 L N -0.257 120.813 121.223 -0.254 0.000 2.083 241 L HA -0.213 4.127 4.340 0.000 0.000 0.209 241 L C 2.355 179.145 176.870 -0.133 0.000 1.083 241 L CA 1.659 56.289 54.840 -0.350 0.000 0.752 241 L CB -1.218 40.692 42.059 -0.249 0.000 0.899 241 L HN 0.251 nan 8.230 nan 0.000 0.433 242 T N 0.444 115.026 114.554 0.046 0.000 2.708 242 T HA -0.197 4.153 4.350 0.000 0.000 0.266 242 T C 1.840 176.672 174.700 0.219 0.000 1.037 242 T CA 1.407 63.648 62.100 0.236 0.000 1.146 242 T CB -0.233 68.787 68.868 0.253 0.000 0.865 242 T HN 0.119 nan 8.240 nan 0.000 0.435 243 L N 1.436 122.754 121.223 0.157 0.000 1.976 243 L HA 0.070 4.410 4.340 0.000 0.000 0.209 243 L C 2.667 179.608 176.870 0.118 0.000 1.071 243 L CA 2.098 57.039 54.840 0.168 0.000 0.746 243 L CB -1.095 41.088 42.059 0.208 0.000 0.890 243 L HN 0.221 nan 8.230 nan 0.000 0.432 244 A N -0.878 121.960 122.820 0.030 0.000 1.940 244 A HA -0.156 4.164 4.320 0.000 0.000 0.219 244 A C 2.220 179.788 177.584 -0.027 0.000 1.176 244 A CA 2.080 54.107 52.037 -0.017 0.000 0.631 244 A CB -0.798 18.070 19.000 -0.220 0.000 0.814 244 A HN 0.524 nan 8.150 nan 0.000 0.446 245 L N -3.037 118.102 121.223 -0.140 0.000 2.477 245 L HA 0.184 4.524 4.340 0.000 0.000 0.220 245 L C 1.391 178.012 176.870 -0.415 0.000 1.106 245 L CA 0.447 55.114 54.840 -0.288 0.000 0.851 245 L CB 0.052 41.801 42.059 -0.517 0.000 0.994 245 L HN 0.448 nan 8.230 nan 0.000 0.462 246 F N -2.405 117.577 119.950 0.053 0.000 2.767 246 F HA 0.180 4.707 4.527 0.000 0.000 0.323 246 F C 1.181 177.011 175.800 0.050 0.000 1.091 246 F CA -0.091 57.935 58.000 0.043 0.000 1.192 246 F CB 0.991 40.012 39.000 0.034 0.000 1.056 246 F HN -0.182 nan 8.300 nan 0.000 0.571 247 S N -0.020 115.806 115.700 0.211 0.000 2.630 247 S HA 0.254 4.725 4.470 0.000 0.000 0.173 247 S C -2.218 172.477 174.600 0.158 0.000 1.048 247 S CA -0.824 57.476 58.200 0.167 0.000 1.172 247 S CB -0.126 63.171 63.200 0.162 0.000 1.638 247 S HN -0.160 nan 8.310 nan 0.000 0.429 248 P HA -0.068 nan 4.420 nan 0.000 0.217 248 P C 0.643 178.068 177.300 0.209 0.000 1.151 248 P CA 1.253 64.459 63.100 0.176 0.000 0.849 248 P CB 0.062 31.868 31.700 0.177 0.000 0.787 249 N N -1.472 117.345 118.700 0.195 0.000 2.238 249 N HA 0.071 4.811 4.740 0.000 0.000 0.222 249 N C 1.264 176.888 175.510 0.191 0.000 1.133 249 N CA -0.174 53.010 53.050 0.224 0.000 0.854 249 N CB -0.119 38.498 38.487 0.216 0.000 1.041 249 N HN 0.091 nan 8.380 nan 0.000 0.510 250 L N 0.730 122.054 121.223 0.169 0.000 2.042 250 L HA -0.039 4.301 4.340 0.000 0.000 0.210 250 L C 1.665 178.630 176.870 0.159 0.000 1.076 250 L CA 1.704 56.630 54.840 0.143 0.000 0.749 250 L CB -0.209 41.927 42.059 0.127 0.000 0.893 250 L HN 0.117 nan 8.230 nan 0.000 0.432 251 L N -0.981 120.362 121.223 0.201 0.000 2.509 251 L HA 0.216 4.556 4.340 0.000 0.000 0.222 251 L C 1.260 178.281 176.870 0.253 0.000 1.123 251 L CA 0.098 55.081 54.840 0.238 0.000 0.856 251 L CB -0.816 41.433 42.059 0.317 0.000 0.985 251 L HN 0.336 nan 8.230 nan 0.000 0.456 252 G N -0.826 108.128 108.800 0.258 0.000 2.451 252 G HA2 0.158 4.118 3.960 0.000 0.000 0.303 252 G HA3 0.158 4.118 3.960 0.000 0.000 0.303 252 G C -1.187 173.871 174.900 0.263 0.000 1.166 252 G CA -0.353 44.912 45.100 0.275 0.000 0.884 252 G HN -0.116 nan 8.290 nan 0.000 0.514 253 D N 1.283 121.842 120.400 0.265 0.000 2.277 253 D HA 0.188 4.828 4.640 0.000 0.000 0.249 253 D C -0.930 175.560 176.300 0.317 0.000 1.134 253 D CA -1.848 52.298 54.000 0.244 0.000 0.863 253 D CB 2.103 43.034 40.800 0.218 0.000 1.143 253 D HN 0.062 nan 8.370 nan 0.000 0.458 254 P HA -0.168 nan 4.420 nan 0.000 0.221 254 P C 0.969 178.489 177.300 0.366 0.000 1.145 254 P CA 0.739 64.041 63.100 0.336 0.000 0.795 254 P CB 0.547 32.340 31.700 0.155 0.000 0.775 255 E N 0.555 120.917 120.200 0.269 0.000 2.204 255 E HA -0.162 4.188 4.350 0.000 0.000 0.195 255 E C 1.592 178.342 176.600 0.251 0.000 0.990 255 E CA 0.839 57.376 56.400 0.228 0.000 0.821 255 E CB -0.880 28.933 29.700 0.188 0.000 0.750 255 E HN 0.032 nan 8.360 nan 0.000 0.477 256 N N -0.885 117.976 118.700 0.268 0.000 2.434 256 N HA 0.012 4.752 4.740 0.000 0.000 0.196 256 N C -0.446 175.148 175.510 0.139 0.000 1.183 256 N CA 0.186 53.336 53.050 0.165 0.000 0.849 256 N CB -0.042 38.488 38.487 0.072 0.000 0.992 256 N HN 0.131 nan 8.380 nan 0.000 0.460 257 F N -0.945 119.153 119.950 0.246 0.000 2.639 257 F HA 0.288 4.815 4.527 0.000 0.000 0.302 257 F C 0.275 176.268 175.800 0.321 0.000 1.097 257 F CA 0.001 58.194 58.000 0.323 0.000 1.294 257 F CB 0.650 39.774 39.000 0.207 0.000 1.027 257 F HN -0.258 nan 8.300 nan 0.000 0.550 258 T N 1.511 116.242 114.554 0.295 0.000 2.809 258 T HA 0.296 4.646 4.350 0.000 0.000 0.284 258 T C -2.583 171.989 174.700 -0.213 0.000 0.992 258 T CA -1.756 60.359 62.100 0.025 0.000 0.957 258 T CB 1.737 70.641 68.868 0.060 0.000 0.942 258 T HN -0.313 nan 8.240 nan 0.000 0.439 259 P HA 0.078 nan 4.420 nan 0.000 0.263 259 P C -0.382 176.729 177.300 -0.315 0.000 1.168 259 P CA -0.053 62.645 63.100 -0.671 0.000 0.759 259 P CB 0.289 31.594 31.700 -0.658 0.000 0.782 260 A N 3.464 126.092 122.820 -0.321 0.000 2.565 260 A HA 0.052 4.372 4.320 0.000 0.000 0.237 260 A C 0.585 177.907 177.584 -0.436 0.000 1.053 260 A CA 0.508 52.266 52.037 -0.465 0.000 0.755 260 A CB -0.501 17.901 19.000 -0.996 0.000 0.980 260 A HN 0.573 nan 8.150 nan 0.000 0.506 261 N N 3.038 121.537 118.700 -0.334 0.000 2.531 261 N HA 0.362 5.102 4.740 0.000 0.000 0.268 261 N C -2.458 172.920 175.510 -0.221 0.000 1.023 261 N CA -2.073 50.847 53.050 -0.216 0.000 0.896 261 N CB 1.919 40.382 38.487 -0.039 0.000 1.233 261 N HN 0.102 nan 8.380 nan 0.000 0.512 262 P HA -0.024 nan 4.420 nan 0.000 0.219 262 P C 1.091 178.505 177.300 0.190 0.000 1.146 262 P CA 1.049 63.935 63.100 -0.357 0.000 0.808 262 P CB 0.467 31.982 31.700 -0.309 0.000 0.779 263 L N -2.593 118.705 121.223 0.124 0.000 2.477 263 L HA 0.081 4.421 4.340 0.000 0.000 0.220 263 L C 0.401 177.329 176.870 0.096 0.000 1.106 263 L CA 0.204 55.120 54.840 0.127 0.000 0.851 263 L CB 0.088 42.172 42.059 0.042 0.000 0.994 263 L HN -0.260 nan 8.230 nan 0.000 0.462 264 V N -0.240 119.732 119.914 0.097 0.000 2.378 264 V HA 0.275 4.395 4.120 0.000 0.000 0.288 264 V C -0.093 175.841 176.094 -0.267 0.000 1.016 264 V CA -0.487 61.778 62.300 -0.059 0.000 0.840 264 V CB 1.458 33.257 31.823 -0.039 0.000 0.994 264 V HN 0.016 nan 8.190 nan 0.000 0.431 265 T N 7.256 121.426 114.554 -0.640 0.000 2.806 265 T HA 0.408 4.758 4.350 0.000 0.000 0.290 265 T C -2.380 171.959 174.700 -0.601 0.000 0.966 265 T CA -1.032 60.330 62.100 -1.230 0.000 1.060 265 T CB 1.457 69.582 68.868 -1.237 0.000 0.927 265 T HN 0.425 nan 8.240 nan 0.000 0.485 266 P HA 0.112 nan 4.420 nan 0.000 0.267 266 P C -1.798 175.382 177.300 -0.199 0.000 1.200 266 P CA -1.070 61.913 63.100 -0.195 0.000 0.772 266 P CB 0.129 31.795 31.700 -0.058 0.000 0.855 267 P HA -0.128 nan 4.420 nan 0.000 0.215 267 P C -0.309 176.700 177.300 -0.485 0.000 1.153 267 P CA 1.537 64.473 63.100 -0.274 0.000 0.853 267 P CB 0.021 31.638 31.700 -0.138 0.000 0.788 268 H N -1.597 117.469 119.070 -0.007 0.000 2.791 268 H HA 0.344 4.900 4.556 0.000 0.000 0.272 268 H C -0.311 175.035 175.328 0.029 0.000 1.188 268 H CA -0.512 55.546 56.048 0.015 0.000 1.436 268 H CB -0.205 29.571 29.762 0.023 0.000 1.467 268 H HN -0.007 nan 8.280 nan 0.000 0.500 269 I N 4.188 124.807 120.570 0.081 0.000 2.483 269 I HA 0.010 4.180 4.170 0.000 0.000 0.291 269 I C -0.044 176.122 176.117 0.083 0.000 1.112 269 I CA 0.282 61.633 61.300 0.085 0.000 1.350 269 I CB -0.117 37.931 38.000 0.079 0.000 1.419 269 I HN 0.508 nan 8.210 nan 0.000 0.523 270 K N 9.043 129.472 120.400 0.049 0.000 2.471 270 K HA 0.612 4.932 4.320 0.000 0.000 0.252 270 K C -2.839 173.700 176.600 -0.101 0.000 0.938 270 K CA -1.582 54.694 56.287 -0.019 0.000 0.796 270 K CB 1.968 34.491 32.500 0.038 0.000 1.161 270 K HN 0.124 nan 8.250 nan 0.000 0.425 271 P HA 0.027 nan 4.420 nan 0.000 0.273 271 P C -0.635 176.491 177.300 -0.290 0.000 1.250 271 P CA -0.246 62.684 63.100 -0.283 0.000 0.793 271 P CB 0.530 32.084 31.700 -0.243 0.000 1.011 272 E N 0.530 120.420 120.200 -0.516 0.000 2.418 272 E HA -0.073 4.277 4.350 0.000 0.000 0.261 272 E C 1.625 177.868 176.600 -0.595 0.000 1.070 272 E CA 0.020 56.026 56.400 -0.655 0.000 0.931 272 E CB 0.164 29.123 29.700 -1.234 0.000 0.954 272 E HN 0.659 nan 8.360 nan 0.000 0.439 273 W N 4.004 125.086 121.300 -0.363 0.000 2.325 273 W HA -0.296 4.364 4.660 0.000 0.000 0.299 273 W C 1.321 177.800 176.519 -0.067 0.000 1.215 273 W CA 1.381 58.641 57.345 -0.141 0.000 1.244 273 W CB -1.062 28.411 29.460 0.022 0.000 1.140 273 W HN 0.618 nan 8.180 nan 0.000 0.523 274 Y N -1.934 117.705 120.300 -1.102 0.000 2.632 274 Y HA 0.128 4.678 4.550 0.000 0.000 0.301 274 Y C 1.687 177.443 175.900 -0.239 0.000 1.172 274 Y CA 0.333 57.876 58.100 -0.929 0.000 1.328 274 Y CB -1.797 35.624 38.460 -1.731 0.000 1.016 274 Y HN -0.029 nan 8.280 nan 0.000 0.529 275 F N -0.232 119.426 119.950 -0.486 0.000 2.728 275 F HA 0.301 4.828 4.527 0.000 0.000 0.314 275 F C 1.372 176.950 175.800 -0.370 0.000 1.094 275 F CA -0.692 57.065 58.000 -0.405 0.000 1.217 275 F CB -0.063 38.654 39.000 -0.472 0.000 1.056 275 F HN 0.022 nan 8.300 nan 0.000 0.577 276 L N 0.217 121.276 121.223 -0.273 0.000 1.971 276 L HA -0.281 4.059 4.340 0.000 0.000 0.215 276 L C 2.653 179.350 176.870 -0.288 0.000 1.072 276 L CA 2.402 57.121 54.840 -0.202 0.000 0.758 276 L CB -1.241 40.821 42.059 0.004 0.000 0.889 276 L HN 0.372 nan 8.230 nan 0.000 0.433 277 F N 0.319 120.135 119.950 -0.224 0.000 2.154 277 F HA -0.205 4.322 4.527 0.000 0.000 0.301 277 F C 2.313 177.895 175.800 -0.363 0.000 1.087 277 F CA 1.078 58.916 58.000 -0.270 0.000 1.274 277 F CB -0.992 37.840 39.000 -0.281 0.000 1.009 277 F HN -0.034 nan 8.300 nan 0.000 0.485 278 A N -0.441 121.350 122.820 -1.714 0.000 1.930 278 A HA -0.091 4.229 4.320 0.000 0.000 0.215 278 A C 2.134 179.196 177.584 -0.870 0.000 1.176 278 A CA 1.109 52.346 52.037 -1.334 0.000 0.632 278 A CB -1.548 16.571 19.000 -1.468 0.000 0.819 278 A HN 0.567 nan 8.150 nan 0.000 0.445 279 Y N 0.918 120.505 120.300 -1.188 0.000 2.145 279 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 279 Y C 2.703 178.352 175.900 -0.418 0.000 1.145 279 Y CA 0.926 58.575 58.100 -0.752 0.000 1.148 279 Y CB -0.799 37.294 38.460 -0.612 0.000 0.981 279 Y HN 0.317 nan 8.280 nan 0.000 0.507 280 A N 0.445 123.052 122.820 -0.356 0.000 1.892 280 A HA -0.235 4.086 4.320 0.000 0.000 0.218 280 A C 2.395 179.820 177.584 -0.264 0.000 1.188 280 A CA 2.264 54.118 52.037 -0.305 0.000 0.631 280 A CB -1.248 17.625 19.000 -0.211 0.000 0.822 280 A HN 0.543 nan 8.150 nan 0.000 0.447 281 I N -0.828 119.597 120.570 -0.241 0.000 2.226 281 I HA -0.243 3.927 4.170 0.000 0.000 0.245 281 I C 2.459 178.495 176.117 -0.136 0.000 1.100 281 I CA 1.425 62.646 61.300 -0.132 0.000 1.374 281 I CB -0.346 37.602 38.000 -0.085 0.000 1.057 281 I HN 0.452 nan 8.210 nan 0.000 0.413 282 L N 1.151 122.250 121.223 -0.207 0.000 2.079 282 L HA -0.205 4.135 4.340 0.000 0.000 0.210 282 L C 2.537 179.289 176.870 -0.195 0.000 1.081 282 L CA 1.858 56.594 54.840 -0.173 0.000 0.752 282 L CB -0.529 41.432 42.059 -0.163 0.000 0.896 282 L HN 0.093 nan 8.230 nan 0.000 0.433 283 R N -0.595 119.729 120.500 -0.293 0.000 2.193 283 R HA -0.028 4.312 4.340 0.000 0.000 0.213 283 R C 2.412 178.617 176.300 -0.158 0.000 1.055 283 R CA 1.020 56.963 56.100 -0.262 0.000 0.995 283 R CB -0.468 29.604 30.300 -0.379 0.000 0.893 283 R HN 0.677 nan 8.270 nan 0.000 0.459 284 S N 1.304 116.926 115.700 -0.130 0.000 2.387 284 S HA -0.119 4.351 4.470 0.000 0.000 0.230 284 S C 1.162 175.728 174.600 -0.057 0.000 1.035 284 S CA 0.806 58.962 58.200 -0.073 0.000 1.014 284 S CB -0.335 62.843 63.200 -0.037 0.000 0.836 284 S HN 0.181 nan 8.310 nan 0.000 0.466 285 I N 3.984 124.516 120.570 -0.064 0.000 2.281 285 I HA 0.221 4.391 4.170 0.000 0.000 0.293 285 I C -1.656 174.428 176.117 -0.055 0.000 1.085 285 I CA -2.129 59.138 61.300 -0.055 0.000 1.257 285 I CB 1.253 39.217 38.000 -0.059 0.000 1.430 285 I HN 0.126 nan 8.210 nan 0.000 0.489 286 P HA -0.120 nan 4.420 nan 0.000 0.261 286 P C -0.195 177.087 177.300 -0.030 0.000 1.297 286 P CA 0.661 63.739 63.100 -0.037 0.000 0.757 286 P CB -0.029 31.655 31.700 -0.027 0.000 1.149 287 N N 0.835 119.515 118.700 -0.034 0.000 2.407 287 N HA 0.084 4.824 4.740 0.000 0.000 0.277 287 N C 0.894 176.387 175.510 -0.029 0.000 0.995 287 N CA -0.417 52.617 53.050 -0.027 0.000 0.903 287 N CB 1.892 40.361 38.487 -0.029 0.000 1.218 287 N HN -0.214 nan 8.380 nan 0.000 0.487 288 K N 2.683 123.073 120.400 -0.017 0.000 1.990 288 K HA -0.237 4.083 4.320 0.000 0.000 0.225 288 K C 1.744 178.328 176.600 -0.027 0.000 1.053 288 K CA 1.916 58.196 56.287 -0.013 0.000 0.982 288 K CB -0.255 32.248 32.500 0.005 0.000 0.734 288 K HN 0.495 nan 8.250 nan 0.000 0.448 289 L N 0.894 122.100 121.223 -0.030 0.000 2.042 289 L HA -0.084 4.256 4.340 0.000 0.000 0.210 289 L C 2.222 179.060 176.870 -0.054 0.000 1.076 289 L CA 2.523 57.336 54.840 -0.045 0.000 0.749 289 L CB -1.154 40.877 42.059 -0.047 0.000 0.893 289 L HN 0.450 nan 8.230 nan 0.000 0.432 290 G N -1.152 107.617 108.800 -0.050 0.000 2.440 290 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 290 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 290 G C 1.510 176.372 174.900 -0.063 0.000 1.154 290 G CA 0.596 45.661 45.100 -0.059 0.000 0.767 290 G HN 0.614 nan 8.290 nan 0.000 0.552 291 G N 0.153 108.918 108.800 -0.058 0.000 2.408 291 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 291 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 291 G C 1.746 176.610 174.900 -0.059 0.000 1.150 291 G CA 1.069 46.132 45.100 -0.062 0.000 0.776 291 G HN 0.324 nan 8.290 nan 0.000 0.542 292 V N 0.927 120.804 119.914 -0.062 0.000 2.307 292 V HA -0.108 4.012 4.120 0.000 0.000 0.245 292 V C 2.925 178.979 176.094 -0.066 0.000 1.045 292 V CA 1.446 63.700 62.300 -0.077 0.000 1.024 292 V CB -0.418 31.342 31.823 -0.105 0.000 0.651 292 V HN 0.350 nan 8.190 nan 0.000 0.449 293 L N 0.157 121.343 121.223 -0.062 0.000 2.042 293 L HA -0.202 4.138 4.340 0.000 0.000 0.210 293 L C 2.722 179.575 176.870 -0.028 0.000 1.076 293 L CA 1.674 56.485 54.840 -0.049 0.000 0.749 293 L CB -0.860 41.162 42.059 -0.062 0.000 0.893 293 L HN 0.371 nan 8.230 nan 0.000 0.432 294 A N -0.059 122.735 122.820 -0.044 0.000 1.902 294 A HA -0.222 4.098 4.320 0.000 0.000 0.217 294 A C 2.210 179.863 177.584 0.116 0.000 1.181 294 A CA 1.744 53.771 52.037 -0.017 0.000 0.623 294 A CB -0.652 18.326 19.000 -0.038 0.000 0.818 294 A HN 0.327 nan 8.150 nan 0.000 0.443 295 L N -0.191 121.056 121.223 0.040 0.000 2.017 295 L HA -0.031 4.309 4.340 0.000 0.000 0.208 295 L C 2.660 179.578 176.870 0.080 0.000 1.073 295 L CA 2.262 57.120 54.840 0.032 0.000 0.745 295 L CB -1.054 40.995 42.059 -0.017 0.000 0.894 295 L HN 0.338 nan 8.230 nan 0.000 0.432 296 A N -0.333 122.520 122.820 0.054 0.000 1.883 296 A HA -0.138 4.182 4.320 0.000 0.000 0.217 296 A C 2.443 180.121 177.584 0.156 0.000 1.186 296 A CA 2.072 54.154 52.037 0.076 0.000 0.624 296 A CB -1.278 17.739 19.000 0.028 0.000 0.822 296 A HN 0.595 nan 8.150 nan 0.000 0.444 297 A N 0.230 123.161 122.820 0.185 0.000 1.972 297 A HA -0.061 4.259 4.320 0.000 0.000 0.219 297 A C 2.439 180.306 177.584 0.472 0.000 1.169 297 A CA 2.144 54.358 52.037 0.295 0.000 0.635 297 A CB -0.952 18.182 19.000 0.223 0.000 0.810 297 A HN 1.086 nan 8.150 nan 0.000 0.446 298 S N -0.870 115.118 115.700 0.479 0.000 2.442 298 S HA -0.077 4.394 4.470 0.000 0.000 0.236 298 S C 1.526 176.316 174.600 0.317 0.000 1.007 298 S CA 1.585 60.028 58.200 0.404 0.000 0.965 298 S CB -0.341 62.985 63.200 0.209 0.000 0.773 298 S HN 0.252 nan 8.310 nan 0.000 0.504 299 V N 0.821 120.889 119.914 0.256 0.000 2.908 299 V HA 0.272 4.392 4.120 0.000 0.000 0.240 299 V C 2.171 178.360 176.094 0.158 0.000 1.117 299 V CA 0.536 62.962 62.300 0.209 0.000 1.133 299 V CB -0.394 31.538 31.823 0.183 0.000 0.857 299 V HN 0.407 nan 8.190 nan 0.000 0.478 300 L N 0.078 121.425 121.223 0.207 0.000 2.456 300 L HA -0.100 4.240 4.340 0.000 0.000 0.224 300 L C 2.300 179.337 176.870 0.280 0.000 1.148 300 L CA 0.906 55.910 54.840 0.273 0.000 0.825 300 L CB -0.499 41.751 42.059 0.318 0.000 0.937 300 L HN 0.348 nan 8.230 nan 0.000 0.450 301 I N 0.170 120.887 120.570 0.245 0.000 2.454 301 I HA -0.273 3.897 4.170 0.000 0.000 0.254 301 I C 2.151 178.372 176.117 0.173 0.000 1.156 301 I CA 1.476 62.909 61.300 0.222 0.000 1.433 301 I CB -0.088 38.029 38.000 0.194 0.000 1.082 301 I HN 0.158 nan 8.210 nan 0.000 0.432 302 L N -0.952 120.345 121.223 0.122 0.000 2.187 302 L HA -0.215 4.125 4.340 0.000 0.000 0.213 302 L C 2.232 179.251 176.870 0.249 0.000 1.100 302 L CA 1.302 56.222 54.840 0.134 0.000 0.765 302 L CB -0.708 41.322 42.059 -0.048 0.000 0.904 302 L HN 0.212 nan 8.230 nan 0.000 0.437 303 F N -0.542 119.576 119.950 0.280 0.000 2.365 303 F HA -0.147 4.380 4.527 0.000 0.000 0.300 303 F C 2.145 178.123 175.800 0.296 0.000 1.090 303 F CA 0.578 58.758 58.000 0.299 0.000 1.408 303 F CB 0.021 39.157 39.000 0.226 0.000 1.060 303 F HN 0.012 nan 8.300 nan 0.000 0.534 304 L N -0.687 120.770 121.223 0.390 0.000 2.375 304 L HA -0.117 4.223 4.340 0.000 0.000 0.215 304 L C 2.197 179.134 176.870 0.111 0.000 1.108 304 L CA -0.070 54.974 54.840 0.339 0.000 0.830 304 L CB -0.307 41.897 42.059 0.240 0.000 0.959 304 L HN 0.086 nan 8.230 nan 0.000 0.457 305 I N 0.970 121.483 120.570 -0.096 0.000 2.113 305 I HA -0.233 3.937 4.170 0.000 0.000 0.242 305 I C -0.102 175.579 176.117 -0.726 0.000 1.064 305 I CA 1.993 63.001 61.300 -0.485 0.000 1.320 305 I CB -2.585 34.947 38.000 -0.780 0.000 1.028 305 I HN 0.176 nan 8.210 nan 0.000 0.406 306 P HA -0.161 nan 4.420 nan 0.000 0.220 306 P C 1.443 178.388 177.300 -0.592 0.000 1.144 306 P CA 1.397 64.064 63.100 -0.722 0.000 0.800 306 P CB -0.178 31.049 31.700 -0.788 0.000 0.772 307 F N -2.173 117.723 119.950 -0.090 0.000 2.765 307 F HA 0.196 4.723 4.527 0.000 0.000 0.302 307 F C 1.485 177.268 175.800 -0.027 0.000 1.111 307 F CA 0.409 58.392 58.000 -0.028 0.000 1.359 307 F CB -0.502 38.495 39.000 -0.006 0.000 1.097 307 F HN -0.180 nan 8.300 nan 0.000 0.577 308 L N -0.806 120.439 121.223 0.037 0.000 2.965 308 L HA 0.203 4.543 4.340 0.000 0.000 0.254 308 L C -0.294 176.570 176.870 -0.010 0.000 1.220 308 L CA -0.165 54.685 54.840 0.017 0.000 1.023 308 L CB -0.371 41.678 42.059 -0.017 0.000 1.355 308 L HN 0.027 nan 8.230 nan 0.000 0.545 309 H N 0.999 120.020 119.070 -0.080 0.000 2.705 309 H HA 0.223 4.780 4.556 0.000 0.000 0.291 309 H C 0.704 176.016 175.328 -0.026 0.000 1.085 309 H CA -0.101 55.915 56.048 -0.053 0.000 1.357 309 H CB 0.774 30.540 29.762 0.006 0.000 1.419 309 H HN -0.122 nan 8.280 nan 0.000 0.462 310 K N 2.593 122.814 120.400 -0.298 0.000 2.370 310 K HA 0.062 4.382 4.320 0.000 0.000 0.194 310 K C 0.682 177.137 176.600 -0.243 0.000 1.070 310 K CA -0.021 56.162 56.287 -0.174 0.000 0.998 310 K CB 0.403 32.848 32.500 -0.092 0.000 0.911 310 K HN 0.467 nan 8.250 nan 0.000 0.533 311 S N 1.657 117.061 115.700 -0.493 0.000 2.563 311 S HA -0.003 4.467 4.470 0.000 0.000 0.284 311 S C 1.040 175.555 174.600 -0.142 0.000 1.331 311 S CA 0.066 58.075 58.200 -0.319 0.000 1.047 311 S CB 0.527 63.498 63.200 -0.381 0.000 0.859 311 S HN -0.000 nan 8.310 nan 0.000 0.514 312 K N 2.299 122.657 120.400 -0.070 0.000 2.444 312 K HA 0.166 4.486 4.320 0.000 0.000 0.193 312 K C 0.254 176.834 176.600 -0.033 0.000 1.024 312 K CA 0.538 56.774 56.287 -0.084 0.000 1.077 312 K CB 0.100 32.472 32.500 -0.213 0.000 0.833 312 K HN 0.663 nan 8.250 nan 0.000 0.517 313 Q N -0.136 119.677 119.800 0.022 0.000 2.306 313 Q HA 0.301 4.641 4.340 0.000 0.000 0.265 313 Q C 0.765 176.810 176.000 0.075 0.000 1.022 313 Q CA -0.401 55.433 55.803 0.052 0.000 0.853 313 Q CB 2.484 31.277 28.738 0.091 0.000 1.327 313 Q HN -0.067 nan 8.270 nan 0.000 0.449 314 R N 0.496 120.996 120.500 0.001 0.000 2.057 314 R HA -0.048 4.292 4.340 0.000 0.000 0.229 314 R C 0.988 177.196 176.300 -0.153 0.000 1.136 314 R CA 1.761 57.794 56.100 -0.111 0.000 0.952 314 R CB -0.004 30.181 30.300 -0.192 0.000 0.848 314 R HN 0.805 nan 8.270 nan 0.000 0.430 315 T N -2.794 111.664 114.554 -0.160 0.000 2.852 315 T HA 0.230 4.580 4.350 0.000 0.000 0.281 315 T C 0.993 175.450 174.700 -0.406 0.000 0.993 315 T CA -0.646 61.279 62.100 -0.290 0.000 0.933 315 T CB 1.013 69.772 68.868 -0.182 0.000 1.187 315 T HN 0.128 nan 8.240 nan 0.000 0.559 316 M N 0.030 119.179 119.600 -0.752 0.000 2.333 316 M HA 0.117 4.597 4.480 0.000 0.000 0.257 316 M C 1.859 177.812 176.300 -0.579 0.000 1.078 316 M CA -0.123 54.724 55.300 -0.755 0.000 1.005 316 M CB -0.054 31.788 32.600 -1.264 0.000 1.444 316 M HN 0.753 nan 8.290 nan 0.000 0.496 317 T N 0.697 114.928 114.554 -0.538 0.000 2.699 317 T HA -0.148 4.202 4.350 0.000 0.000 0.268 317 T C 0.878 175.372 174.700 -0.343 0.000 1.036 317 T CA 1.567 63.410 62.100 -0.428 0.000 1.147 317 T CB -0.278 68.190 68.868 -0.667 0.000 0.862 317 T HN 0.412 nan 8.240 nan 0.000 0.446 318 F N 0.613 120.554 119.950 -0.015 0.000 2.684 318 F HA 0.371 4.898 4.527 0.000 0.000 0.298 318 F C 0.901 176.698 175.800 -0.006 0.000 1.120 318 F CA -0.672 57.334 58.000 0.009 0.000 1.332 318 F CB 0.340 39.351 39.000 0.019 0.000 0.986 318 F HN -0.289 nan 8.300 nan 0.000 0.524 319 R N 1.821 122.365 120.500 0.074 0.000 2.494 319 R HA 0.180 4.520 4.340 0.000 0.000 0.284 319 R C -2.009 174.318 176.300 0.044 0.000 1.525 319 R CA -1.413 54.711 56.100 0.040 0.000 1.460 319 R CB 0.611 30.892 30.300 -0.032 0.000 1.134 319 R HN -0.033 nan 8.270 nan 0.000 0.592 320 P HA -0.209 nan 4.420 nan 0.000 0.216 320 P C 1.160 178.520 177.300 0.100 0.000 1.150 320 P CA 1.273 64.435 63.100 0.103 0.000 0.843 320 P CB 0.372 32.131 31.700 0.098 0.000 0.787 321 L N -0.525 120.742 121.223 0.074 0.000 2.056 321 L HA -0.107 4.233 4.340 0.000 0.000 0.207 321 L C 2.742 179.660 176.870 0.080 0.000 1.078 321 L CA 1.606 56.485 54.840 0.065 0.000 0.749 321 L CB -1.175 40.909 42.059 0.041 0.000 0.901 321 L HN 0.010 nan 8.230 nan 0.000 0.433 322 S N -0.526 115.229 115.700 0.092 0.000 2.383 322 S HA -0.207 4.263 4.470 0.000 0.000 0.227 322 S C 1.923 176.647 174.600 0.207 0.000 1.026 322 S CA 1.125 59.430 58.200 0.176 0.000 0.981 322 S CB -0.178 63.089 63.200 0.111 0.000 0.818 322 S HN 0.434 nan 8.310 nan 0.000 0.472 323 Q N 0.432 120.320 119.800 0.146 0.000 2.096 323 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 323 Q C 2.269 178.508 176.000 0.398 0.000 0.982 323 Q CA 1.782 57.746 55.803 0.268 0.000 0.850 323 Q CB -0.512 28.416 28.738 0.315 0.000 0.901 323 Q HN 0.514 nan 8.270 nan 0.000 0.422 324 T N 1.253 115.981 114.554 0.290 0.000 2.701 324 T HA -0.130 4.220 4.350 0.000 0.000 0.263 324 T C 1.721 176.527 174.700 0.176 0.000 1.040 324 T CA 0.811 63.072 62.100 0.269 0.000 1.147 324 T CB -0.328 68.628 68.868 0.148 0.000 0.865 324 T HN 0.079 nan 8.240 nan 0.000 0.426 325 L N 0.756 122.014 121.223 0.057 0.000 2.129 325 L HA -0.030 4.310 4.340 0.000 0.000 0.212 325 L C 1.974 178.776 176.870 -0.113 0.000 1.087 325 L CA 1.481 56.226 54.840 -0.158 0.000 0.757 325 L CB -0.927 40.888 42.059 -0.407 0.000 0.896 325 L HN 0.265 nan 8.230 nan 0.000 0.434 326 F N -1.525 118.421 119.950 -0.007 0.000 2.113 326 F HA -0.216 4.311 4.527 0.000 0.000 0.297 326 F C 1.856 177.496 175.800 -0.268 0.000 1.103 326 F CA 1.528 59.497 58.000 -0.052 0.000 1.248 326 F CB -0.544 38.325 39.000 -0.219 0.000 0.999 326 F HN 0.083 nan 8.300 nan 0.000 0.475 327 W N 0.342 121.706 121.300 0.107 0.000 2.519 327 W HA -0.009 4.651 4.660 0.000 0.000 0.266 327 W C 2.163 178.621 176.519 -0.100 0.000 1.253 327 W CA 0.393 57.717 57.345 -0.035 0.000 1.274 327 W CB -0.400 29.118 29.460 0.097 0.000 1.114 327 W HN 0.032 nan 8.180 nan 0.000 0.596 328 L N -0.444 120.824 121.223 0.076 0.000 2.027 328 L HA -0.229 4.111 4.340 0.000 0.000 0.206 328 L C 2.451 179.278 176.870 -0.071 0.000 1.074 328 L CA 0.879 55.723 54.840 0.007 0.000 0.745 328 L CB -1.047 40.989 42.059 -0.039 0.000 0.898 328 L HN 0.037 nan 8.230 nan 0.000 0.433 329 L N -0.366 120.753 121.223 -0.174 0.000 2.013 329 L HA -0.202 4.138 4.340 0.000 0.000 0.212 329 L C 2.393 179.134 176.870 -0.214 0.000 1.073 329 L CA 1.727 56.447 54.840 -0.199 0.000 0.753 329 L CB -0.486 41.422 42.059 -0.252 0.000 0.890 329 L HN -0.057 nan 8.230 nan 0.000 0.432 330 V N -0.020 119.694 119.914 -0.334 0.000 2.287 330 V HA -0.319 3.801 4.120 0.000 0.000 0.248 330 V C 2.792 178.838 176.094 -0.079 0.000 1.053 330 V CA 1.766 63.917 62.300 -0.248 0.000 1.027 330 V CB -1.457 30.249 31.823 -0.195 0.000 0.646 330 V HN 0.622 nan 8.190 nan 0.000 0.447 331 A N 0.176 122.993 122.820 -0.005 0.000 1.933 331 A HA -0.276 4.044 4.320 0.000 0.000 0.218 331 A C 2.184 179.773 177.584 0.009 0.000 1.175 331 A CA 2.007 54.058 52.037 0.023 0.000 0.628 331 A CB -0.812 18.215 19.000 0.045 0.000 0.814 331 A HN 0.576 nan 8.150 nan 0.000 0.444 332 N N 0.299 118.995 118.700 -0.006 0.000 2.149 332 N HA -0.128 4.612 4.740 0.000 0.000 0.188 332 N C 1.661 177.168 175.510 -0.003 0.000 1.019 332 N CA 1.579 54.638 53.050 0.015 0.000 0.857 332 N CB -0.318 38.184 38.487 0.024 0.000 0.997 332 N HN 0.540 nan 8.380 nan 0.000 0.426 333 L N 0.483 121.666 121.223 -0.067 0.000 2.093 333 L HA -0.090 4.250 4.340 0.000 0.000 0.208 333 L C 2.521 179.357 176.870 -0.057 0.000 1.085 333 L CA 0.500 55.250 54.840 -0.151 0.000 0.755 333 L CB -0.347 41.525 42.059 -0.311 0.000 0.904 333 L HN 0.192 nan 8.230 nan 0.000 0.435 334 L N -0.277 120.939 121.223 -0.012 0.000 2.012 334 L HA -0.265 4.075 4.340 0.000 0.000 0.210 334 L C 2.539 179.490 176.870 0.136 0.000 1.073 334 L CA 1.647 56.519 54.840 0.053 0.000 0.748 334 L CB -0.339 41.743 42.059 0.039 0.000 0.891 334 L HN 0.262 nan 8.230 nan 0.000 0.431 335 I N -0.305 120.350 120.570 0.142 0.000 2.163 335 I HA -0.369 3.801 4.170 0.000 0.000 0.243 335 I C 2.506 178.764 176.117 0.235 0.000 1.085 335 I CA 1.390 62.857 61.300 0.279 0.000 1.347 335 I CB -0.234 37.897 38.000 0.217 0.000 1.044 335 I HN 0.248 nan 8.210 nan 0.000 0.408 336 L N -0.064 121.220 121.223 0.100 0.000 2.042 336 L HA -0.233 4.107 4.340 0.000 0.000 0.210 336 L C 2.659 179.554 176.870 0.041 0.000 1.076 336 L CA 1.658 56.516 54.840 0.030 0.000 0.749 336 L CB -0.955 41.102 42.059 -0.003 0.000 0.893 336 L HN 0.285 nan 8.230 nan 0.000 0.432 337 T N -1.093 113.529 114.554 0.114 0.000 2.652 337 T HA -0.283 4.067 4.350 0.000 0.000 0.267 337 T C 1.304 176.078 174.700 0.124 0.000 1.039 337 T CA 1.945 64.130 62.100 0.141 0.000 1.153 337 T CB -0.496 68.484 68.868 0.188 0.000 0.863 337 T HN 0.557 nan 8.240 nan 0.000 0.428 338 W N 2.042 123.332 121.300 -0.015 0.000 2.335 338 W HA -0.124 4.536 4.660 0.000 0.000 0.311 338 W C 1.704 178.145 176.519 -0.131 0.000 1.213 338 W CA 0.646 57.957 57.345 -0.056 0.000 1.274 338 W CB -0.665 28.770 29.460 -0.042 0.000 1.148 338 W HN 0.074 nan 8.180 nan 0.000 0.498 339 I N 1.432 121.695 120.570 -0.511 0.000 2.335 339 I HA -0.176 3.994 4.170 0.000 0.000 0.251 339 I C 2.489 178.296 176.117 -0.516 0.000 1.129 339 I CA 1.874 62.703 61.300 -0.785 0.000 1.402 339 I CB -2.035 35.704 38.000 -0.435 0.000 1.069 339 I HN 0.273 nan 8.210 nan 0.000 0.424 340 G N 0.145 108.779 108.800 -0.276 0.000 2.509 340 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 340 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 340 G C 1.563 176.408 174.900 -0.091 0.000 1.124 340 G CA 0.928 45.938 45.100 -0.150 0.000 0.776 340 G HN 0.549 nan 8.290 nan 0.000 0.547 341 S N -1.113 114.475 115.700 -0.186 0.000 2.556 341 S HA 0.277 4.747 4.470 0.000 0.000 0.216 341 S C 0.748 175.208 174.600 -0.233 0.000 0.970 341 S CA -0.274 57.850 58.200 -0.127 0.000 0.912 341 S CB 0.314 63.483 63.200 -0.052 0.000 0.790 341 S HN 0.175 nan 8.310 nan 0.000 0.504 342 Q N 2.169 121.691 119.800 -0.463 0.000 2.204 342 Q HA 0.562 4.902 4.340 0.000 0.000 0.254 342 Q C -2.690 173.123 176.000 -0.312 0.000 0.981 342 Q CA -2.369 53.072 55.803 -0.603 0.000 0.897 342 Q CB 0.659 28.441 28.738 -1.594 0.000 1.273 342 Q HN 0.219 nan 8.270 nan 0.000 0.464 343 P HA 0.072 nan 4.420 nan 0.000 0.274 343 P C -0.169 177.189 177.300 0.096 0.000 1.237 343 P CA -0.386 62.762 63.100 0.081 0.000 0.793 343 P CB 0.556 32.372 31.700 0.193 0.000 0.977 344 V N -1.034 118.919 119.914 0.064 0.000 2.324 344 V HA 0.290 4.410 4.120 0.000 0.000 0.244 344 V C 0.045 176.194 176.094 0.091 0.000 1.144 344 V CA 0.266 62.594 62.300 0.046 0.000 1.158 344 V CB -1.603 30.217 31.823 -0.005 0.000 1.254 344 V HN 0.481 nan 8.190 nan 0.000 0.492 345 E N 1.465 121.756 120.200 0.152 0.000 2.407 345 E HA 0.349 4.699 4.350 0.000 0.000 0.279 345 E C -1.152 175.470 176.600 0.037 0.000 1.012 345 E CA -1.054 55.409 56.400 0.105 0.000 0.800 345 E CB 1.702 31.465 29.700 0.106 0.000 1.276 345 E HN 0.826 nan 8.360 nan 0.000 0.452 346 H N 3.036 122.056 119.070 -0.083 0.000 2.972 346 H HA 0.044 4.600 4.556 0.000 0.000 0.343 346 H C -1.489 173.632 175.328 -0.345 0.000 1.054 346 H CA -0.628 55.333 56.048 -0.145 0.000 1.412 346 H CB 0.900 30.604 29.762 -0.097 0.000 1.385 346 H HN 0.248 nan 8.280 nan 0.000 0.600 347 P HA -0.042 nan 4.420 nan 0.000 0.251 347 P C 1.082 178.169 177.300 -0.355 0.000 1.223 347 P CA 0.545 63.067 63.100 -0.963 0.000 0.796 347 P CB 0.197 31.396 31.700 -0.834 0.000 1.068 348 F N 0.825 120.652 119.950 -0.206 0.000 2.063 348 F HA -0.233 4.294 4.527 0.000 0.000 0.298 348 F C 2.539 178.240 175.800 -0.165 0.000 1.109 348 F CA 0.753 58.612 58.000 -0.234 0.000 1.212 348 F CB -1.082 37.757 39.000 -0.270 0.000 0.973 348 F HN -0.228 nan 8.300 nan 0.000 0.480 349 I N -0.152 120.470 120.570 0.086 0.000 2.113 349 I HA -0.339 3.831 4.170 0.000 0.000 0.242 349 I C 2.434 178.567 176.117 0.027 0.000 1.064 349 I CA 1.439 62.761 61.300 0.037 0.000 1.320 349 I CB -0.478 37.548 38.000 0.044 0.000 1.028 349 I HN 0.151 nan 8.210 nan 0.000 0.406 350 I N 0.957 121.552 120.570 0.041 0.000 2.202 350 I HA -0.240 3.930 4.170 0.000 0.000 0.242 350 I C 2.302 178.444 176.117 0.040 0.000 1.091 350 I CA 1.553 62.880 61.300 0.045 0.000 1.368 350 I CB -0.256 37.787 38.000 0.072 0.000 1.058 350 I HN 0.082 nan 8.210 nan 0.000 0.410 351 I N 0.388 120.984 120.570 0.043 0.000 2.151 351 I HA -0.293 3.878 4.170 0.000 0.000 0.243 351 I C 2.550 178.700 176.117 0.055 0.000 1.080 351 I CA 1.583 62.930 61.300 0.078 0.000 1.339 351 I CB -1.423 36.663 38.000 0.143 0.000 1.039 351 I HN 0.390 nan 8.210 nan 0.000 0.409 352 G N 0.324 109.130 108.800 0.010 0.000 2.480 352 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 352 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 352 G C 1.513 176.415 174.900 0.004 0.000 1.200 352 G CA 0.655 45.740 45.100 -0.025 0.000 0.782 352 G HN 0.434 nan 8.290 nan 0.000 0.554 353 Q N -0.584 119.223 119.800 0.010 0.000 2.234 353 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 353 Q C 2.718 178.748 176.000 0.050 0.000 0.980 353 Q CA 1.128 56.946 55.803 0.025 0.000 0.869 353 Q CB -0.214 28.535 28.738 0.018 0.000 0.912 353 Q HN 0.378 nan 8.270 nan 0.000 0.436 354 M N 0.206 119.837 119.600 0.052 0.000 2.091 354 M HA -0.123 4.357 4.480 0.000 0.000 0.259 354 M C 2.447 178.794 176.300 0.077 0.000 1.076 354 M CA 1.721 57.058 55.300 0.062 0.000 1.111 354 M CB -1.417 31.220 32.600 0.062 0.000 1.291 354 M HN 0.272 nan 8.290 nan 0.000 0.417 355 A N 0.296 123.162 122.820 0.076 0.000 1.927 355 A HA -0.194 4.126 4.320 0.000 0.000 0.220 355 A C 2.498 180.147 177.584 0.108 0.000 1.185 355 A CA 2.594 54.680 52.037 0.082 0.000 0.639 355 A CB -1.035 18.007 19.000 0.069 0.000 0.820 355 A HN 0.567 nan 8.150 nan 0.000 0.451 356 S N -0.595 115.169 115.700 0.106 0.000 2.343 356 S HA -0.165 4.305 4.470 0.000 0.000 0.219 356 S C 1.875 176.672 174.600 0.329 0.000 1.033 356 S CA 1.475 59.788 58.200 0.189 0.000 1.014 356 S CB -0.566 62.725 63.200 0.152 0.000 0.915 356 S HN 0.505 nan 8.310 nan 0.000 0.435 357 L N 2.444 123.799 121.223 0.221 0.000 2.042 357 L HA -0.139 4.201 4.340 0.000 0.000 0.210 357 L C 2.337 179.326 176.870 0.199 0.000 1.076 357 L CA 2.231 57.196 54.840 0.207 0.000 0.749 357 L CB -1.018 41.105 42.059 0.107 0.000 0.893 357 L HN 0.428 nan 8.230 nan 0.000 0.432 358 S N -2.134 113.652 115.700 0.144 0.000 2.406 358 S HA -0.227 4.243 4.470 0.000 0.000 0.228 358 S C 2.022 176.667 174.600 0.074 0.000 1.020 358 S CA 0.839 59.090 58.200 0.085 0.000 0.965 358 S CB -1.176 62.054 63.200 0.050 0.000 0.798 358 S HN 0.574 nan 8.310 nan 0.000 0.488 359 Y N 2.246 122.529 120.300 -0.028 0.000 2.070 359 Y HA -0.157 4.393 4.550 0.000 0.000 0.280 359 Y C 1.769 177.552 175.900 -0.194 0.000 1.148 359 Y CA 1.464 59.465 58.100 -0.164 0.000 1.125 359 Y CB -0.830 37.468 38.460 -0.271 0.000 0.975 359 Y HN 0.234 nan 8.280 nan 0.000 0.492 360 F N -0.355 119.595 119.950 0.000 0.000 2.293 360 F HA -0.164 4.363 4.527 0.000 0.000 0.300 360 F C 2.408 178.152 175.800 -0.093 0.000 1.086 360 F CA 1.707 59.655 58.000 -0.088 0.000 1.375 360 F CB -0.829 38.197 39.000 0.044 0.000 1.045 360 F HN -0.012 nan 8.300 nan 0.000 0.516 361 T N 0.468 115.084 114.554 0.103 0.000 2.777 361 T HA -0.102 4.248 4.350 0.000 0.000 0.266 361 T C 2.131 176.794 174.700 -0.061 0.000 1.040 361 T CA 1.163 63.281 62.100 0.029 0.000 1.141 361 T CB -0.339 68.544 68.868 0.025 0.000 0.868 361 T HN 0.182 nan 8.240 nan 0.000 0.444 362 I N 0.698 121.187 120.570 -0.135 0.000 2.226 362 I HA -0.117 4.053 4.170 0.000 0.000 0.245 362 I C 2.206 178.210 176.117 -0.188 0.000 1.100 362 I CA 1.247 62.394 61.300 -0.254 0.000 1.374 362 I CB -0.326 37.478 38.000 -0.326 0.000 1.057 362 I HN 0.204 nan 8.210 nan 0.000 0.413 363 L N -0.081 121.059 121.223 -0.139 0.000 2.095 363 L HA -0.134 4.206 4.340 0.000 0.000 0.204 363 L C 2.356 179.242 176.870 0.027 0.000 1.080 363 L CA 1.113 55.941 54.840 -0.019 0.000 0.759 363 L CB -0.327 41.601 42.059 -0.219 0.000 0.914 363 L HN 0.239 nan 8.230 nan 0.000 0.439 364 L N -1.101 120.133 121.223 0.017 0.000 2.375 364 L HA -0.002 4.338 4.340 0.000 0.000 0.215 364 L C 1.916 178.808 176.870 0.035 0.000 1.108 364 L CA 0.795 55.663 54.840 0.047 0.000 0.830 364 L CB 0.145 42.251 42.059 0.079 0.000 0.959 364 L HN 0.234 nan 8.230 nan 0.000 0.457 365 I N -1.826 118.752 120.570 0.014 0.000 3.650 365 I HA -0.059 4.111 4.170 0.000 0.000 0.261 365 I C 2.007 178.114 176.117 -0.016 0.000 1.154 365 I CA 0.063 61.365 61.300 0.003 0.000 1.418 365 I CB 0.055 38.053 38.000 -0.004 0.000 1.539 365 I HN -0.054 nan 8.210 nan 0.000 0.449 366 L N 0.474 121.657 121.223 -0.067 0.000 2.012 366 L HA -0.213 4.127 4.340 0.000 0.000 0.210 366 L C 2.613 179.427 176.870 -0.093 0.000 1.073 366 L CA 1.952 56.719 54.840 -0.121 0.000 0.748 366 L CB -0.641 41.281 42.059 -0.228 0.000 0.891 366 L HN 0.203 nan 8.230 nan 0.000 0.431 367 F N 0.464 120.374 119.950 -0.068 0.000 2.102 367 F HA -0.147 4.380 4.527 0.000 0.000 0.298 367 F C 0.064 175.812 175.800 -0.086 0.000 1.105 367 F CA 1.289 59.240 58.000 -0.082 0.000 1.239 367 F CB -1.209 37.730 39.000 -0.102 0.000 0.991 367 F HN 0.153 nan 8.300 nan 0.000 0.474 368 P HA -0.074 nan 4.420 nan 0.000 0.218 368 P C 1.405 178.717 177.300 0.019 0.000 1.152 368 P CA 1.577 64.700 63.100 0.039 0.000 0.826 368 P CB -0.223 31.496 31.700 0.032 0.000 0.790 369 T N 1.074 115.640 114.554 0.020 0.000 2.674 369 T HA -0.085 4.265 4.350 0.000 0.000 0.265 369 T C 1.916 176.618 174.700 0.004 0.000 1.039 369 T CA 1.120 63.223 62.100 0.005 0.000 1.150 369 T CB -0.592 68.272 68.868 -0.005 0.000 0.864 369 T HN -0.059 nan 8.240 nan 0.000 0.427 370 I N 1.553 122.128 120.570 0.008 0.000 2.286 370 I HA -0.082 4.088 4.170 0.000 0.000 0.248 370 I C 2.845 178.972 176.117 0.017 0.000 1.115 370 I CA 1.238 62.545 61.300 0.012 0.000 1.392 370 I CB -1.825 36.181 38.000 0.010 0.000 1.065 370 I HN 0.318 nan 8.210 nan 0.000 0.418 371 G N 0.161 108.969 108.800 0.013 0.000 2.422 371 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 371 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 371 G C 1.701 176.579 174.900 -0.038 0.000 1.146 371 G CA 1.295 46.370 45.100 -0.041 0.000 0.769 371 G HN 0.320 nan 8.290 nan 0.000 0.547 372 T N 0.885 115.426 114.554 -0.021 0.000 2.812 372 T HA -0.070 4.280 4.350 0.000 0.000 0.264 372 T C 2.219 176.924 174.700 0.008 0.000 1.042 372 T CA 1.036 63.132 62.100 -0.008 0.000 1.140 372 T CB -0.192 68.675 68.868 -0.003 0.000 0.870 372 T HN 0.128 nan 8.240 nan 0.000 0.445 373 L N 1.570 122.798 121.223 0.007 0.000 2.046 373 L HA -0.016 4.325 4.340 0.000 0.000 0.208 373 L C 2.211 179.091 176.870 0.018 0.000 1.077 373 L CA 1.828 56.674 54.840 0.011 0.000 0.747 373 L CB -0.731 41.333 42.059 0.007 0.000 0.896 373 L HN 0.243 nan 8.230 nan 0.000 0.432 374 E N -0.700 119.511 120.200 0.019 0.000 2.110 374 E HA -0.208 4.142 4.350 0.000 0.000 0.193 374 E C 1.884 178.513 176.600 0.049 0.000 0.988 374 E CA 1.021 57.438 56.400 0.029 0.000 0.804 374 E CB -0.083 29.632 29.700 0.026 0.000 0.745 374 E HN 0.534 nan 8.360 nan 0.000 0.458 375 N N 0.970 119.703 118.700 0.054 0.000 2.069 375 N HA -0.160 4.580 4.740 0.000 0.000 0.191 375 N C 1.480 177.058 175.510 0.112 0.000 1.031 375 N CA 1.125 54.242 53.050 0.112 0.000 0.852 375 N CB -0.095 38.443 38.487 0.084 0.000 1.018 375 N HN 0.145 nan 8.380 nan 0.000 0.423 376 K N 0.316 120.752 120.400 0.060 0.000 2.097 376 K HA 0.029 4.349 4.320 0.000 0.000 0.206 376 K C 1.889 178.494 176.600 0.007 0.000 1.049 376 K CA 0.892 57.200 56.287 0.036 0.000 0.933 376 K CB -0.135 32.379 32.500 0.023 0.000 0.717 376 K HN 0.198 nan 8.250 nan 0.000 0.442 377 M N 0.552 120.157 119.600 0.008 0.000 2.549 377 M HA -0.076 4.404 4.480 0.000 0.000 0.260 377 M C 1.530 177.810 176.300 -0.034 0.000 1.076 377 M CA 1.013 56.307 55.300 -0.008 0.000 1.090 377 M CB 0.097 32.700 32.600 0.004 0.000 1.418 377 M HN 0.109 nan 8.290 nan 0.000 0.486 378 L N -0.841 120.357 121.223 -0.041 0.000 2.616 378 L HA 0.128 4.468 4.340 0.000 0.000 0.229 378 L C 0.294 176.976 176.870 -0.312 0.000 1.110 378 L CA -0.055 54.707 54.840 -0.131 0.000 0.884 378 L CB 0.068 42.108 42.059 -0.032 0.000 1.115 378 L HN 0.381 nan 8.230 nan 0.000 0.481 379 N N -0.852 117.734 118.700 -0.191 0.000 2.862 379 N HA -0.223 4.517 4.740 0.000 0.000 0.246 379 N C -0.789 174.599 175.510 -0.203 0.000 1.111 379 N CA 0.530 53.468 53.050 -0.188 0.000 0.688 379 N CB -1.358 37.003 38.487 -0.210 0.000 1.018 379 N HN 0.332 nan 8.380 nan 0.000 0.556 380 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 380 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 380 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 380 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758