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 1v6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 E N 1.928 122.154 120.200 0.042 0.000 2.114 2 E HA 0.601 4.951 4.350 -0.000 0.000 0.266 2 E C -0.809 175.824 176.600 0.054 0.000 0.896 2 E CA -0.168 56.261 56.400 0.049 0.000 0.750 2 E CB 1.002 30.738 29.700 0.060 0.000 1.121 2 E HN 0.488 nan 8.360 nan 0.000 0.413 3 T N 3.388 117.967 114.554 0.042 0.000 2.812 3 T HA 0.335 4.685 4.350 -0.000 0.000 0.282 3 T C -0.699 174.027 174.700 0.044 0.000 0.990 3 T CA -0.541 61.577 62.100 0.030 0.000 0.960 3 T CB 1.356 70.221 68.868 -0.005 0.000 0.948 3 T HN 0.186 nan 8.240 nan 0.000 0.438 4 V N 3.033 122.988 119.914 0.069 0.000 2.398 4 V HA 0.782 4.902 4.120 -0.000 0.000 0.286 4 V C 0.027 176.138 176.094 0.028 0.000 1.026 4 V CA -0.497 61.874 62.300 0.119 0.000 0.868 4 V CB 1.601 33.568 31.823 0.240 0.000 0.982 4 V HN 0.912 nan 8.190 nan 0.000 0.443 5 S N 5.319 121.016 115.700 -0.005 0.000 2.546 5 S HA 0.884 5.354 4.470 -0.000 0.000 0.272 5 S C -1.197 173.324 174.600 -0.132 0.000 1.140 5 S CA -0.543 57.555 58.200 -0.170 0.000 0.920 5 S CB 1.228 64.330 63.200 -0.163 0.000 1.083 5 S HN 0.777 nan 8.310 nan 0.000 0.476 6 F N 1.728 121.486 119.950 -0.320 0.000 2.645 6 F HA 0.832 5.359 4.527 -0.000 0.000 0.310 6 F C -1.065 174.423 175.800 -0.520 0.000 1.102 6 F CA -1.001 56.708 58.000 -0.486 0.000 0.952 6 F CB 1.222 39.791 39.000 -0.718 0.000 1.326 6 F HN 0.539 nan 8.300 nan 0.000 0.456 7 N N 0.928 119.421 118.700 -0.345 0.000 2.397 7 N HA 0.551 5.291 4.740 -0.000 0.000 0.291 7 N C -2.346 172.934 175.510 -0.383 0.000 1.065 7 N CA -0.548 52.331 53.050 -0.284 0.000 0.884 7 N CB 1.482 39.860 38.487 -0.180 0.000 1.551 7 N HN 0.658 nan 8.380 nan 0.000 0.487 8 F N 2.336 122.304 119.950 0.031 0.000 2.460 8 F HA 0.435 4.962 4.527 -0.000 0.000 0.341 8 F C 1.115 176.812 175.800 -0.173 0.000 1.130 8 F CA -0.824 57.083 58.000 -0.156 0.000 0.962 8 F CB 1.673 40.472 39.000 -0.335 0.000 1.171 8 F HN 0.448 nan 8.300 nan 0.000 0.436 9 N N 1.035 119.739 118.700 0.007 0.000 2.356 9 N HA 0.038 4.778 4.740 -0.000 0.000 0.178 9 N C -0.046 175.439 175.510 -0.040 0.000 1.075 9 N CA 0.339 53.394 53.050 0.008 0.000 0.889 9 N CB 0.639 39.135 38.487 0.015 0.000 0.999 9 N HN 0.599 nan 8.380 nan 0.000 0.464 10 S N -0.982 114.605 115.700 -0.187 0.000 2.636 10 S HA 0.682 5.152 4.470 -0.000 0.000 0.268 10 S C -1.365 172.968 174.600 -0.445 0.000 1.159 10 S CA -0.896 57.207 58.200 -0.161 0.000 0.815 10 S CB 1.336 64.549 63.200 0.021 0.000 1.130 10 S HN -0.062 nan 8.310 nan 0.000 0.471 11 F N 0.676 120.687 119.950 0.101 0.000 2.640 11 F HA 0.888 5.415 4.527 -0.000 0.000 0.324 11 F C 0.173 176.028 175.800 0.091 0.000 1.077 11 F CA -0.226 57.815 58.000 0.069 0.000 0.965 11 F CB 2.253 41.265 39.000 0.020 0.000 1.351 11 F HN 1.025 nan 8.300 nan 0.000 0.487 12 S N -1.113 114.772 115.700 0.308 0.000 2.535 12 S HA 0.440 4.910 4.470 -0.000 0.000 0.272 12 S C -1.511 173.165 174.600 0.127 0.000 1.149 12 S CA -1.222 57.085 58.200 0.178 0.000 0.888 12 S CB 1.425 64.697 63.200 0.120 0.000 1.110 12 S HN 0.598 nan 8.310 nan 0.000 0.463 13 E N 0.501 120.702 120.200 0.002 0.000 2.415 13 E HA 0.426 4.776 4.350 -0.000 0.000 0.262 13 E C 1.311 177.877 176.600 -0.056 0.000 1.038 13 E CA 0.832 57.144 56.400 -0.146 0.000 0.921 13 E CB 0.184 29.771 29.700 -0.189 0.000 0.950 13 E HN 1.285 nan 8.360 nan 0.000 0.438 14 G N 3.098 111.855 108.800 -0.072 0.000 2.284 14 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.230 14 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.230 14 G C 0.273 175.198 174.900 0.042 0.000 1.021 14 G CA 0.097 45.189 45.100 -0.013 0.000 0.619 14 G HN 0.672 nan 8.290 nan 0.000 0.510 15 N N 2.461 121.218 118.700 0.094 0.000 2.434 15 N HA 0.284 5.024 4.740 -0.000 0.000 0.268 15 N C -0.513 175.073 175.510 0.127 0.000 1.256 15 N CA -0.515 52.615 53.050 0.133 0.000 0.914 15 N CB 1.000 39.606 38.487 0.199 0.000 1.088 15 N HN 0.203 nan 8.380 nan 0.000 0.478 16 P HA -0.055 nan 4.420 nan 0.000 0.239 16 P C 0.338 177.654 177.300 0.027 0.000 1.184 16 P CA 0.530 63.658 63.100 0.048 0.000 0.760 16 P CB 0.215 31.928 31.700 0.023 0.000 0.884 17 A N -0.429 122.439 122.820 0.080 0.000 2.218 17 A HA 0.202 4.522 4.320 -0.000 0.000 0.209 17 A C 1.144 178.745 177.584 0.029 0.000 1.168 17 A CA 0.296 52.363 52.037 0.050 0.000 0.804 17 A CB -0.344 18.811 19.000 0.257 0.000 0.834 17 A HN 0.180 nan 8.150 nan 0.000 0.482 18 I N 0.300 120.914 120.570 0.074 0.000 2.533 18 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 18 I C -1.140 175.023 176.117 0.077 0.000 1.056 18 I CA -0.560 60.754 61.300 0.024 0.000 1.057 18 I CB 2.172 40.144 38.000 -0.045 0.000 1.240 18 I HN 0.161 nan 8.210 nan 0.000 0.423 19 N N 5.355 124.034 118.700 -0.034 0.000 2.430 19 N HA 0.549 5.289 4.740 -0.000 0.000 0.292 19 N C -1.433 174.040 175.510 -0.063 0.000 1.051 19 N CA -0.565 52.515 53.050 0.050 0.000 0.917 19 N CB 1.486 39.967 38.487 -0.010 0.000 1.164 19 N HN 0.223 nan 8.380 nan 0.000 0.484 20 F N 1.100 121.025 119.950 -0.043 0.000 2.450 20 F HA 0.401 4.928 4.527 -0.000 0.000 0.332 20 F C 0.360 176.135 175.800 -0.042 0.000 1.093 20 F CA -0.535 57.436 58.000 -0.048 0.000 1.003 20 F CB 1.508 40.476 39.000 -0.053 0.000 1.151 20 F HN 0.202 nan 8.300 nan 0.000 0.474 21 Q N 1.100 120.952 119.800 0.088 0.000 2.305 21 Q HA 0.565 4.905 4.340 -0.000 0.000 0.271 21 Q C 0.156 176.164 176.000 0.014 0.000 1.046 21 Q CA -0.475 55.349 55.803 0.035 0.000 0.798 21 Q CB 2.673 31.410 28.738 -0.003 0.000 1.286 21 Q HN 0.956 nan 8.270 nan 0.000 0.435 22 G N 2.346 111.149 108.800 0.005 0.000 2.525 22 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 22 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 22 G C -0.607 174.292 174.900 -0.001 0.000 1.238 22 G CA -0.195 44.896 45.100 -0.015 0.000 0.926 22 G HN 0.718 nan 8.290 nan 0.000 0.574 23 D N 1.208 121.597 120.400 -0.020 0.000 3.008 23 D HA 0.326 4.966 4.640 -0.000 0.000 0.242 23 D C 0.958 177.261 176.300 0.005 0.000 1.222 23 D CA 0.234 54.226 54.000 -0.013 0.000 0.883 23 D CB 0.031 40.813 40.800 -0.030 0.000 1.110 23 D HN 0.428 nan 8.370 nan 0.000 0.455 24 V N 0.180 120.122 119.914 0.046 0.000 2.834 24 V HA 0.455 4.574 4.120 -0.000 0.000 0.301 24 V C 0.793 176.954 176.094 0.112 0.000 1.066 24 V CA -0.175 62.181 62.300 0.095 0.000 1.052 24 V CB 1.809 33.754 31.823 0.202 0.000 1.021 24 V HN 0.211 nan 8.190 nan 0.000 0.480 25 T N 2.397 117.014 114.554 0.105 0.000 3.012 25 T HA 0.515 4.865 4.350 -0.000 0.000 0.330 25 T C -1.402 173.347 174.700 0.081 0.000 1.321 25 T CA -0.373 61.764 62.100 0.062 0.000 1.067 25 T CB 1.579 70.460 68.868 0.022 0.000 1.235 25 T HN 0.380 nan 8.240 nan 0.000 0.479 26 V N 5.859 125.809 119.914 0.061 0.000 2.394 26 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 26 V C 0.347 176.476 176.094 0.058 0.000 1.031 26 V CA -0.745 61.607 62.300 0.087 0.000 0.881 26 V CB 1.113 32.996 31.823 0.099 0.000 0.982 26 V HN 0.775 nan 8.190 nan 0.000 0.451 27 L N 3.600 124.864 121.223 0.069 0.000 2.399 27 L HA 0.279 4.619 4.340 -0.000 0.000 0.266 27 L C 1.876 178.782 176.870 0.060 0.000 1.114 27 L CA -0.106 54.767 54.840 0.055 0.000 0.804 27 L CB 1.377 43.468 42.059 0.054 0.000 1.146 27 L HN 0.854 nan 8.230 nan 0.000 0.451 28 S N 0.595 116.322 115.700 0.045 0.000 2.402 28 S HA -0.269 4.201 4.470 -0.000 0.000 0.233 28 S C 1.199 175.831 174.600 0.054 0.000 1.030 28 S CA 1.769 59.994 58.200 0.043 0.000 1.003 28 S CB -1.007 62.212 63.200 0.032 0.000 0.813 28 S HN 0.910 nan 8.310 nan 0.000 0.477 29 N N 0.649 119.385 118.700 0.059 0.000 2.521 29 N HA 0.273 5.013 4.740 -0.000 0.000 0.188 29 N C 1.203 176.767 175.510 0.090 0.000 1.146 29 N CA 0.381 53.470 53.050 0.065 0.000 0.893 29 N CB -0.263 38.260 38.487 0.059 0.000 0.975 29 N HN 0.603 nan 8.380 nan 0.000 0.451 30 G N -0.279 108.588 108.800 0.112 0.000 2.157 30 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 30 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 30 G C -0.612 174.442 174.900 0.256 0.000 0.982 30 G CA -0.220 44.980 45.100 0.167 0.000 0.650 30 G HN 0.533 nan 8.290 nan 0.000 0.527 31 N N -0.474 118.340 118.700 0.191 0.000 2.495 31 N HA 0.631 5.371 4.740 -0.000 0.000 0.280 31 N C -0.043 175.532 175.510 0.108 0.000 1.168 31 N CA -0.642 52.522 53.050 0.189 0.000 0.978 31 N CB 1.074 39.631 38.487 0.118 0.000 1.191 31 N HN 0.152 nan 8.380 nan 0.000 0.497 32 I N 1.470 122.032 120.570 -0.014 0.000 2.312 32 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 32 I C 0.001 176.078 176.117 -0.066 0.000 1.008 32 I CA -0.342 60.892 61.300 -0.110 0.000 1.226 32 I CB 1.316 39.073 38.000 -0.406 0.000 1.371 32 I HN 0.408 nan 8.210 nan 0.000 0.468 33 Q N 6.355 126.150 119.800 -0.009 0.000 2.360 33 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 33 Q C 0.266 176.263 176.000 -0.004 0.000 0.975 33 Q CA -0.432 55.376 55.803 0.007 0.000 0.912 33 Q CB 1.314 30.067 28.738 0.025 0.000 1.212 33 Q HN 0.775 nan 8.270 nan 0.000 0.452 34 L N 2.409 123.620 121.223 -0.020 0.000 2.109 34 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 34 L C 1.297 178.133 176.870 -0.056 0.000 1.086 34 L CA 1.148 55.951 54.840 -0.061 0.000 0.760 34 L CB -0.225 41.763 42.059 -0.118 0.000 0.910 34 L HN 0.688 nan 8.230 nan 0.000 0.437 35 T N -3.826 110.719 114.554 -0.015 0.000 2.938 35 T HA 0.274 4.624 4.350 -0.000 0.000 0.285 35 T C -0.286 174.412 174.700 -0.004 0.000 1.028 35 T CA -0.798 61.287 62.100 -0.026 0.000 1.005 35 T CB 2.151 71.003 68.868 -0.027 0.000 1.157 35 T HN -0.095 nan 8.240 nan 0.000 0.550 36 N N 0.810 119.495 118.700 -0.026 0.000 2.424 36 N HA 0.223 4.963 4.740 -0.000 0.000 0.271 36 N C 0.382 175.860 175.510 -0.053 0.000 0.985 36 N CA -0.615 52.418 53.050 -0.029 0.000 0.921 36 N CB 1.285 39.753 38.487 -0.031 0.000 1.149 36 N HN 0.432 nan 8.380 nan 0.000 0.492 37 L N 3.102 124.292 121.223 -0.055 0.000 2.362 37 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 37 L C 1.557 178.350 176.870 -0.128 0.000 1.134 37 L CA 0.953 55.730 54.840 -0.105 0.000 0.807 37 L CB -0.597 41.421 42.059 -0.068 0.000 0.927 37 L HN 0.575 nan 8.230 nan 0.000 0.447 38 N N -0.884 117.774 118.700 -0.069 0.000 2.254 38 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 38 N C 0.315 175.799 175.510 -0.043 0.000 1.107 38 N CA 0.172 53.196 53.050 -0.044 0.000 0.869 38 N CB 0.694 39.174 38.487 -0.011 0.000 0.983 38 N HN 0.327 nan 8.380 nan 0.000 0.487 39 K N 0.890 121.256 120.400 -0.058 0.000 2.130 39 K HA 0.364 4.684 4.320 -0.000 0.000 0.268 39 K C -0.332 176.231 176.600 -0.062 0.000 0.983 39 K CA -0.478 55.781 56.287 -0.048 0.000 0.893 39 K CB 2.464 34.938 32.500 -0.044 0.000 1.066 39 K HN -0.267 nan 8.250 nan 0.000 0.450 40 V N 3.202 123.092 119.914 -0.040 0.000 2.649 40 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 40 V C 0.416 176.482 176.094 -0.045 0.000 1.055 40 V CA -0.198 62.080 62.300 -0.037 0.000 1.023 40 V CB 0.584 32.400 31.823 -0.012 0.000 0.992 40 V HN 0.936 nan 8.190 nan 0.000 0.480 41 N N 1.939 120.607 118.700 -0.054 0.000 2.714 41 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 41 N C 0.172 175.642 175.510 -0.067 0.000 1.024 41 N CA 0.447 53.462 53.050 -0.058 0.000 0.726 41 N CB -0.327 38.134 38.487 -0.044 0.000 0.908 41 N HN 0.660 nan 8.380 nan 0.000 0.542 42 S N 0.108 115.762 115.700 -0.077 0.000 2.585 42 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 42 S C 0.030 174.569 174.600 -0.102 0.000 1.339 42 S CA -0.301 57.851 58.200 -0.080 0.000 1.028 42 S CB 1.020 64.174 63.200 -0.077 0.000 0.906 42 S HN 0.183 nan 8.310 nan 0.000 0.528 43 V N 2.684 122.537 119.914 -0.103 0.000 2.711 43 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 43 V C 0.266 176.291 176.094 -0.116 0.000 1.097 43 V CA -0.544 61.678 62.300 -0.131 0.000 0.906 43 V CB 1.715 33.461 31.823 -0.128 0.000 1.015 43 V HN 1.012 nan 8.190 nan 0.000 0.427 44 G N 4.048 112.763 108.800 -0.141 0.000 2.643 44 G HA2 0.788 4.748 3.960 -0.000 0.000 0.305 44 G HA3 0.788 4.748 3.960 -0.000 0.000 0.305 44 G C -1.092 173.740 174.900 -0.114 0.000 1.387 44 G CA -0.764 44.272 45.100 -0.106 0.000 0.982 44 G HN 0.570 nan 8.290 nan 0.000 0.501 45 R N 0.745 121.196 120.500 -0.081 0.000 2.673 45 R HA 0.673 5.013 4.340 -0.000 0.000 0.281 45 R C -1.769 174.468 176.300 -0.105 0.000 0.991 45 R CA -0.928 55.142 56.100 -0.050 0.000 0.896 45 R CB 2.981 33.274 30.300 -0.012 0.000 1.201 45 R HN 0.402 nan 8.270 nan 0.000 0.457 46 V N 5.088 124.920 119.914 -0.136 0.000 2.531 46 V HA 0.563 4.683 4.120 -0.000 0.000 0.301 46 V C -1.188 174.783 176.094 -0.205 0.000 1.034 46 V CA -0.624 61.487 62.300 -0.316 0.000 0.865 46 V CB 1.603 33.142 31.823 -0.474 0.000 0.995 46 V HN 0.571 nan 8.190 nan 0.000 0.424 47 L N 5.904 127.019 121.223 -0.180 0.000 2.341 47 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 47 L C -1.037 175.855 176.870 0.036 0.000 1.009 47 L CA -1.068 53.723 54.840 -0.083 0.000 0.819 47 L CB 1.971 43.966 42.059 -0.108 0.000 1.323 47 L HN 0.697 nan 8.230 nan 0.000 0.425 48 Y N 1.291 121.596 120.300 0.009 0.000 2.496 48 Y HA 0.233 4.783 4.550 0.000 0.000 0.334 48 Y C 1.014 176.849 175.900 -0.107 0.000 1.080 48 Y CA -0.148 57.877 58.100 -0.124 0.000 1.355 48 Y CB 1.422 39.691 38.460 -0.318 0.000 1.193 48 Y HN 0.730 nan 8.280 nan 0.000 0.523 49 A N 6.984 129.541 122.820 -0.438 0.000 1.892 49 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 49 A C 1.423 178.730 177.584 -0.461 0.000 1.188 49 A CA 1.429 53.240 52.037 -0.376 0.000 0.631 49 A CB -0.557 18.280 19.000 -0.272 0.000 0.822 49 A HN 0.815 nan 8.150 nan 0.000 0.447 50 M N 1.817 120.913 119.600 -0.839 0.000 2.188 50 M HA 0.212 4.692 4.480 -0.000 0.000 0.354 50 M C -2.361 173.807 176.300 -0.221 0.000 1.342 50 M CA -2.142 52.861 55.300 -0.495 0.000 1.117 50 M CB 0.922 33.244 32.600 -0.463 0.000 1.670 50 M HN 0.075 nan 8.290 nan 0.000 0.466 51 P HA 0.148 nan 4.420 nan 0.000 0.272 51 P C -1.252 176.105 177.300 0.094 0.000 1.223 51 P CA -0.333 62.766 63.100 -0.003 0.000 0.784 51 P CB 0.837 32.513 31.700 -0.040 0.000 0.923 52 V N 2.835 122.848 119.914 0.166 0.000 2.604 52 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 52 V C 0.737 176.929 176.094 0.163 0.000 1.043 52 V CA -0.860 61.582 62.300 0.236 0.000 0.888 52 V CB 1.817 33.891 31.823 0.418 0.000 0.995 52 V HN 0.524 nan 8.190 nan 0.000 0.429 53 R N 4.403 124.979 120.500 0.125 0.000 2.220 53 R HA 0.327 4.667 4.340 -0.000 0.000 0.340 53 R C 0.766 177.150 176.300 0.139 0.000 1.076 53 R CA -0.228 55.903 56.100 0.051 0.000 0.920 53 R CB 0.464 30.768 30.300 0.007 0.000 1.062 53 R HN 0.892 nan 8.270 nan 0.000 0.469 54 I N 2.440 123.111 120.570 0.169 0.000 3.578 54 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 54 I C -0.210 176.177 176.117 0.450 0.000 1.280 54 I CA -0.425 61.081 61.300 0.344 0.000 1.347 54 I CB -0.012 38.235 38.000 0.412 0.000 1.051 54 I HN 0.412 nan 8.210 nan 0.000 0.460 55 W N 0.110 121.479 121.300 0.116 0.000 3.464 55 W HA 0.534 5.194 4.660 -0.000 0.000 0.292 55 W C -1.880 174.684 176.519 0.074 0.000 1.262 55 W CA -1.212 56.191 57.345 0.098 0.000 1.202 55 W CB 0.476 29.992 29.460 0.093 0.000 1.334 55 W HN -0.217 nan 8.180 nan 0.000 0.561 56 S N 1.276 117.126 115.700 0.250 0.000 2.456 56 S HA 0.351 4.821 4.470 -0.000 0.000 0.316 56 S C 1.063 175.794 174.600 0.217 0.000 1.089 56 S CA 0.230 58.481 58.200 0.085 0.000 1.101 56 S CB 1.231 64.481 63.200 0.083 0.000 0.995 56 S HN 0.579 nan 8.310 nan 0.000 0.468 57 S N 4.336 120.090 115.700 0.091 0.000 2.507 57 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 57 S C 1.692 176.384 174.600 0.154 0.000 0.988 57 S CA 0.585 58.927 58.200 0.236 0.000 0.944 57 S CB -0.361 62.913 63.200 0.124 0.000 0.762 57 S HN 0.810 nan 8.310 nan 0.000 0.526 58 A N 2.587 125.464 122.820 0.096 0.000 1.844 58 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 58 A C 2.513 180.148 177.584 0.084 0.000 1.221 58 A CA 1.651 53.731 52.037 0.072 0.000 0.607 58 A CB -1.492 17.535 19.000 0.044 0.000 0.878 58 A HN 0.665 nan 8.150 nan 0.000 0.451 59 T N -3.918 110.691 114.554 0.092 0.000 3.088 59 T HA 0.344 4.694 4.350 -0.000 0.000 0.259 59 T C 1.547 176.315 174.700 0.112 0.000 1.122 59 T CA 1.230 63.383 62.100 0.089 0.000 1.095 59 T CB -0.117 68.801 68.868 0.084 0.000 0.930 59 T HN 1.785 nan 8.240 nan 0.000 0.508 60 G N 1.597 110.494 108.800 0.162 0.000 2.257 60 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 60 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 60 G C 0.111 175.123 174.900 0.186 0.000 0.984 60 G CA 0.319 45.529 45.100 0.182 0.000 0.626 60 G HN 0.709 nan 8.290 nan 0.000 0.540 61 N N -0.543 118.263 118.700 0.177 0.000 2.381 61 N HA 0.381 5.121 4.740 -0.000 0.000 0.241 61 N C -0.266 175.396 175.510 0.254 0.000 1.279 61 N CA 0.414 53.566 53.050 0.170 0.000 0.896 61 N CB 0.957 39.526 38.487 0.138 0.000 1.118 61 N HN 0.125 nan 8.380 nan 0.000 0.438 62 V N 0.803 120.851 119.914 0.223 0.000 2.656 62 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 62 V C 0.069 176.331 176.094 0.280 0.000 1.051 62 V CA -0.849 61.628 62.300 0.295 0.000 0.893 62 V CB 1.570 33.540 31.823 0.244 0.000 0.999 62 V HN 0.801 nan 8.190 nan 0.000 0.426 63 A N 3.184 126.205 122.820 0.334 0.000 2.296 63 A HA 0.752 5.072 4.320 -0.000 0.000 0.264 63 A C 0.316 178.117 177.584 0.363 0.000 1.097 63 A CA -0.128 52.094 52.037 0.308 0.000 0.811 63 A CB 0.485 19.684 19.000 0.332 0.000 1.072 63 A HN 0.772 nan 8.150 nan 0.000 0.495 64 S N -0.683 115.174 115.700 0.261 0.000 2.568 64 S HA 0.807 5.276 4.470 -0.000 0.000 0.302 64 S C -0.998 173.722 174.600 0.201 0.000 1.082 64 S CA -0.286 58.024 58.200 0.183 0.000 1.009 64 S CB 1.107 64.327 63.200 0.033 0.000 1.069 64 S HN 0.924 nan 8.310 nan 0.000 0.500 65 F N 0.636 120.654 119.950 0.113 0.000 2.619 65 F HA 0.828 5.355 4.527 -0.000 0.000 0.308 65 F C -1.825 173.893 175.800 -0.138 0.000 1.097 65 F CA -1.437 56.484 58.000 -0.132 0.000 0.953 65 F CB 0.824 39.708 39.000 -0.194 0.000 1.287 65 F HN 0.385 nan 8.300 nan 0.000 0.446 66 L N 2.628 123.833 121.223 -0.030 0.000 2.372 66 L HA 0.814 5.154 4.340 -0.000 0.000 0.274 66 L C -0.858 175.959 176.870 -0.088 0.000 0.988 66 L CA 0.125 54.949 54.840 -0.027 0.000 0.833 66 L CB 1.645 43.643 42.059 -0.100 0.000 1.236 66 L HN 1.052 nan 8.230 nan 0.000 0.410 67 T N 2.747 117.380 114.554 0.131 0.000 2.903 67 T HA 0.853 5.203 4.350 -0.000 0.000 0.299 67 T C -1.319 173.504 174.700 0.206 0.000 1.093 67 T CA 0.007 62.227 62.100 0.200 0.000 1.002 67 T CB 1.254 70.440 68.868 0.530 0.000 1.127 67 T HN 0.872 nan 8.240 nan 0.000 0.488 68 S N 2.943 118.803 115.700 0.267 0.000 2.536 68 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 68 S C -1.183 173.624 174.600 0.346 0.000 1.134 68 S CA -0.871 57.386 58.200 0.095 0.000 0.897 68 S CB 1.138 64.344 63.200 0.009 0.000 1.094 68 S HN 0.861 nan 8.310 nan 0.000 0.473 69 F N -0.679 119.385 119.950 0.190 0.000 2.662 69 F HA 0.911 5.439 4.527 0.000 0.000 0.312 69 F C -0.601 175.223 175.800 0.040 0.000 1.113 69 F CA -0.869 57.246 58.000 0.191 0.000 0.951 69 F CB 1.363 40.450 39.000 0.144 0.000 1.344 69 F HN 0.761 nan 8.300 nan 0.000 0.462 70 S N 1.335 117.182 115.700 0.245 0.000 2.521 70 S HA 0.882 5.352 4.470 -0.000 0.000 0.295 70 S C -1.171 173.493 174.600 0.107 0.000 1.098 70 S CA -0.541 57.681 58.200 0.037 0.000 0.999 70 S CB 1.593 64.798 63.200 0.008 0.000 1.034 70 S HN 1.123 nan 8.310 nan 0.000 0.483 71 F N -0.367 119.564 119.950 -0.032 0.000 2.706 71 F HA 0.917 5.444 4.527 0.000 0.000 0.328 71 F C -0.726 175.057 175.800 -0.028 0.000 1.123 71 F CA -1.055 56.902 58.000 -0.072 0.000 0.978 71 F CB 1.179 40.085 39.000 -0.158 0.000 1.404 71 F HN 0.787 nan 8.300 nan 0.000 0.497 72 E N 1.182 121.595 120.200 0.355 0.000 2.354 72 E HA 0.479 4.829 4.350 -0.000 0.000 0.283 72 E C -2.107 174.633 176.600 0.232 0.000 0.938 72 E CA -0.810 55.721 56.400 0.218 0.000 0.777 72 E CB 2.124 31.873 29.700 0.082 0.000 1.222 72 E HN 0.817 nan 8.360 nan 0.000 0.423 73 M N 3.212 122.928 119.600 0.194 0.000 2.465 73 M HA 0.476 4.956 4.480 -0.000 0.000 0.316 73 M C -0.831 175.478 176.300 0.014 0.000 1.121 73 M CA -0.760 54.574 55.300 0.057 0.000 0.934 73 M CB 2.383 35.034 32.600 0.085 0.000 1.692 73 M HN 0.313 nan 8.290 nan 0.000 0.444 74 K N 1.604 121.977 120.400 -0.044 0.000 2.482 74 K HA 0.342 4.662 4.320 -0.000 0.000 0.251 74 K C -1.568 175.012 176.600 -0.033 0.000 0.936 74 K CA -0.710 55.563 56.287 -0.022 0.000 0.791 74 K CB 1.854 34.350 32.500 -0.007 0.000 1.213 74 K HN 0.554 nan 8.250 nan 0.000 0.428 75 D N 2.810 123.205 120.400 -0.009 0.000 2.361 75 D HA 0.256 4.896 4.640 -0.000 0.000 0.239 75 D C 0.244 176.559 176.300 0.024 0.000 1.200 75 D CA 0.167 54.173 54.000 0.010 0.000 0.915 75 D CB 0.594 41.408 40.800 0.023 0.000 1.170 75 D HN 0.517 nan 8.370 nan 0.000 0.444 76 I N -3.765 116.839 120.570 0.056 0.000 2.802 76 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 76 I C -0.684 175.503 176.117 0.117 0.000 1.176 76 I CA -1.213 60.134 61.300 0.079 0.000 1.025 76 I CB 2.077 40.129 38.000 0.085 0.000 1.243 76 I HN -0.101 nan 8.210 nan 0.000 0.424 77 K N 2.836 123.291 120.400 0.091 0.000 2.401 77 K HA 0.184 4.504 4.320 -0.000 0.000 0.278 77 K C -0.731 175.926 176.600 0.095 0.000 1.018 77 K CA 0.263 56.588 56.287 0.063 0.000 0.981 77 K CB 0.421 32.942 32.500 0.035 0.000 0.933 77 K HN 0.853 nan 8.250 nan 0.000 0.477 78 D N 2.014 122.398 120.400 -0.027 0.000 3.060 78 D HA 0.104 4.744 4.640 -0.000 0.000 0.326 78 D C -1.197 175.037 176.300 -0.110 0.000 1.253 78 D CA -0.432 53.544 54.000 -0.039 0.000 0.737 78 D CB -0.092 40.670 40.800 -0.063 0.000 1.260 78 D HN 0.242 nan 8.370 nan 0.000 0.542 79 Y N 0.104 120.417 120.300 0.021 0.000 2.519 79 Y HA 0.471 5.021 4.550 -0.000 0.000 0.324 79 Y C 0.643 176.567 175.900 0.040 0.000 1.214 79 Y CA -0.908 57.208 58.100 0.027 0.000 1.260 79 Y CB 0.865 39.337 38.460 0.021 0.000 1.311 79 Y HN 0.030 nan 8.280 nan 0.000 0.505 80 D N 2.076 122.622 120.400 0.242 0.000 2.264 80 D HA 0.201 4.841 4.640 -0.000 0.000 0.250 80 D C -2.508 173.902 176.300 0.184 0.000 1.113 80 D CA -1.837 52.282 54.000 0.197 0.000 0.871 80 D CB 0.993 41.941 40.800 0.246 0.000 1.167 80 D HN 0.108 nan 8.370 nan 0.000 0.447 81 P HA 0.127 nan 4.420 nan 0.000 0.257 81 P C -1.092 176.309 177.300 0.169 0.000 1.359 81 P CA 0.400 63.568 63.100 0.114 0.000 1.239 81 P CB 0.111 31.860 31.700 0.082 0.000 1.549 82 A N 2.421 125.329 122.820 0.148 0.000 2.527 82 A HA 0.479 4.799 4.320 -0.000 0.000 0.293 82 A C 0.343 178.050 177.584 0.206 0.000 1.117 82 A CA -0.479 51.662 52.037 0.174 0.000 0.723 82 A CB 1.309 20.326 19.000 0.029 0.000 1.313 82 A HN 0.232 nan 8.150 nan 0.000 0.411 83 D N -0.319 120.220 120.400 0.230 0.000 2.454 83 D HA 0.391 5.031 4.640 -0.000 0.000 0.214 83 D C 0.840 177.275 176.300 0.225 0.000 1.088 83 D CA 1.503 55.609 54.000 0.176 0.000 0.855 83 D CB 1.215 42.052 40.800 0.061 0.000 1.025 83 D HN 1.178 nan 8.370 nan 0.000 0.502 84 G N 0.713 109.695 108.800 0.304 0.000 2.316 84 G HA2 0.027 3.987 3.960 -0.000 0.000 0.349 84 G HA3 0.027 3.987 3.960 -0.000 0.000 0.349 84 G C -1.486 173.474 174.900 0.099 0.000 1.274 84 G CA -0.872 44.391 45.100 0.273 0.000 1.018 84 G HN 0.049 nan 8.290 nan 0.000 0.486 85 I N 0.230 120.851 120.570 0.086 0.000 2.689 85 I HA 0.754 4.924 4.170 -0.000 0.000 0.299 85 I C -0.338 175.854 176.117 0.125 0.000 1.059 85 I CA -1.004 60.287 61.300 -0.016 0.000 1.055 85 I CB 2.272 40.131 38.000 -0.235 0.000 1.243 85 I HN 0.664 nan 8.210 nan 0.000 0.425 86 I N 4.356 124.990 120.570 0.108 0.000 2.569 86 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 86 I C -1.631 174.662 176.117 0.293 0.000 1.088 86 I CA -0.654 60.757 61.300 0.184 0.000 1.047 86 I CB 2.041 40.028 38.000 -0.023 0.000 1.237 86 I HN 0.477 nan 8.210 nan 0.000 0.421 87 F N 9.790 129.848 119.950 0.180 0.000 2.391 87 F HA 0.584 5.111 4.527 0.000 0.000 0.359 87 F C -1.167 174.658 175.800 0.043 0.000 1.122 87 F CA -0.841 57.078 58.000 -0.136 0.000 1.120 87 F CB 0.503 39.488 39.000 -0.025 0.000 1.142 87 F HN 0.308 nan 8.300 nan 0.000 0.483 88 F N 5.271 124.734 119.950 -0.811 0.000 2.631 88 F HA 0.850 5.377 4.527 -0.000 0.000 0.328 88 F C -1.634 173.741 175.800 -0.709 0.000 1.067 88 F CA -1.548 56.099 58.000 -0.588 0.000 0.969 88 F CB 1.328 40.118 39.000 -0.350 0.000 1.332 88 F HN 0.162 nan 8.300 nan 0.000 0.490 89 I N 1.896 122.206 120.570 -0.433 0.000 2.498 89 I HA 0.808 4.978 4.170 -0.000 0.000 0.290 89 I C -0.504 175.470 176.117 -0.237 0.000 1.032 89 I CA -0.890 60.020 61.300 -0.649 0.000 1.073 89 I CB 1.733 39.365 38.000 -0.613 0.000 1.251 89 I HN 1.020 nan 8.210 nan 0.000 0.426 90 A N 6.517 129.164 122.820 -0.288 0.000 2.588 90 A HA 0.872 5.192 4.320 -0.000 0.000 0.290 90 A C -3.009 174.445 177.584 -0.216 0.000 1.136 90 A CA -1.564 50.400 52.037 -0.122 0.000 0.681 90 A CB 1.550 20.615 19.000 0.109 0.000 1.282 90 A HN 0.375 nan 8.150 nan 0.000 0.421 91 P HA 0.128 nan 4.420 nan 0.000 0.269 91 P C 0.478 177.692 177.300 -0.144 0.000 1.209 91 P CA 0.116 63.077 63.100 -0.232 0.000 0.776 91 P CB 0.424 31.943 31.700 -0.302 0.000 0.876 92 E N 1.629 121.757 120.200 -0.120 0.000 2.396 92 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 92 E C 0.296 176.855 176.600 -0.070 0.000 1.023 92 E CA 1.127 57.471 56.400 -0.093 0.000 0.857 92 E CB -0.574 29.077 29.700 -0.083 0.000 0.775 92 E HN 0.454 nan 8.360 nan 0.000 0.525 93 D N 1.117 121.480 120.400 -0.063 0.000 2.395 93 D HA -0.035 4.605 4.640 -0.000 0.000 0.226 93 D C 0.045 176.326 176.300 -0.032 0.000 1.146 93 D CA -0.212 53.763 54.000 -0.041 0.000 0.830 93 D CB 0.017 40.799 40.800 -0.031 0.000 0.958 93 D HN -0.056 nan 8.370 nan 0.000 0.501 94 T N 0.530 115.063 114.554 -0.034 0.000 2.817 94 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 94 T C -0.239 174.455 174.700 -0.010 0.000 0.958 94 T CA 0.083 62.177 62.100 -0.010 0.000 1.157 94 T CB 0.368 69.257 68.868 0.035 0.000 0.898 94 T HN 0.056 nan 8.240 nan 0.000 0.536 95 Q N 3.431 123.216 119.800 -0.025 0.000 2.552 95 Q HA 0.479 4.819 4.340 -0.000 0.000 0.289 95 Q C -0.001 175.958 176.000 -0.068 0.000 1.097 95 Q CA -0.893 54.889 55.803 -0.036 0.000 0.812 95 Q CB 1.868 30.588 28.738 -0.029 0.000 1.460 95 Q HN 0.717 nan 8.270 nan 0.000 0.452 96 I N 3.146 123.671 120.570 -0.074 0.000 2.517 96 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 96 I C -1.848 174.217 176.117 -0.086 0.000 1.106 96 I CA -1.379 59.857 61.300 -0.106 0.000 1.402 96 I CB 0.323 38.268 38.000 -0.092 0.000 1.399 96 I HN 0.190 nan 8.210 nan 0.000 0.535 97 P HA -0.073 nan 4.420 nan 0.000 0.263 97 P C -0.441 176.829 177.300 -0.051 0.000 1.168 97 P CA -0.017 63.042 63.100 -0.068 0.000 0.759 97 P CB 0.425 32.077 31.700 -0.079 0.000 0.782 98 A N 3.531 126.331 122.820 -0.033 0.000 2.511 98 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 98 A C 1.472 179.042 177.584 -0.024 0.000 1.069 98 A CA 0.386 52.407 52.037 -0.026 0.000 0.763 98 A CB -0.965 18.024 19.000 -0.017 0.000 1.001 98 A HN 0.924 nan 8.150 nan 0.000 0.498 99 G N 1.586 110.372 108.800 -0.024 0.000 2.305 99 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.287 99 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.287 99 G C 0.506 175.392 174.900 -0.024 0.000 1.036 99 G CA 0.733 45.821 45.100 -0.020 0.000 0.887 99 G HN 1.740 nan 8.290 nan 0.000 0.505 100 S N -0.697 114.981 115.700 -0.037 0.000 2.552 100 S HA 0.308 4.778 4.470 -0.000 0.000 0.289 100 S C 1.814 176.391 174.600 -0.038 0.000 1.304 100 S CA 0.203 58.374 58.200 -0.047 0.000 1.063 100 S CB 0.068 63.224 63.200 -0.073 0.000 0.848 100 S HN 1.101 nan 8.310 nan 0.000 0.499 101 I N 2.566 123.119 120.570 -0.028 0.000 3.956 101 I HA 0.412 4.582 4.170 -0.000 0.000 0.333 101 I C 1.187 177.285 176.117 -0.033 0.000 1.302 101 I CA -0.040 61.249 61.300 -0.020 0.000 1.122 101 I CB -1.114 36.888 38.000 0.003 0.000 1.013 101 I HN 0.846 nan 8.210 nan 0.000 0.405 102 G N 2.099 110.867 108.800 -0.054 0.000 2.611 102 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.301 102 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.301 102 G C 0.791 175.656 174.900 -0.057 0.000 1.233 102 G CA 0.604 45.658 45.100 -0.075 0.000 0.993 102 G HN 1.358 nan 8.290 nan 0.000 0.553 103 G N -0.983 107.776 108.800 -0.068 0.000 2.672 103 G HA2 0.075 4.035 3.960 -0.000 0.000 0.324 103 G HA3 0.075 4.035 3.960 -0.000 0.000 0.324 103 G C 2.037 176.932 174.900 -0.008 0.000 1.286 103 G CA 2.480 47.544 45.100 -0.060 0.000 1.004 103 G HN 2.471 nan 8.290 nan 0.000 0.548 104 G N -0.468 108.388 108.800 0.094 0.000 2.535 104 G HA2 0.130 4.090 3.960 -0.000 0.000 0.218 104 G HA3 0.130 4.090 3.960 -0.000 0.000 0.218 104 G C 1.868 176.805 174.900 0.061 0.000 1.122 104 G CA 2.363 47.598 45.100 0.225 0.000 0.769 104 G HN 1.830 nan 8.290 nan 0.000 0.549 105 T N -1.283 113.262 114.554 -0.016 0.000 3.055 105 T HA 0.112 4.462 4.350 -0.000 0.000 0.265 105 T C 1.576 176.131 174.700 -0.240 0.000 1.111 105 T CA 0.622 62.610 62.100 -0.187 0.000 1.118 105 T CB -0.228 68.569 68.868 -0.119 0.000 0.909 105 T HN 0.494 nan 8.240 nan 0.000 0.501 106 L N 0.137 121.249 121.223 -0.186 0.000 4.429 106 L HA -0.225 4.115 4.340 -0.000 0.000 0.422 106 L C 1.399 178.074 176.870 -0.324 0.000 1.149 106 L CA 0.365 55.065 54.840 -0.234 0.000 0.972 106 L CB -2.411 39.504 42.059 -0.240 0.000 2.059 106 L HN 0.690 nan 8.230 nan 0.000 0.870 107 G N -0.604 108.021 108.800 -0.290 0.000 2.153 107 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 107 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 107 G C 0.496 175.128 174.900 -0.446 0.000 0.994 107 G CA 0.743 45.656 45.100 -0.313 0.000 0.698 107 G HN 1.160 nan 8.290 nan 0.000 0.521 108 V N -2.810 116.773 119.914 -0.551 0.000 3.398 108 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 108 V C 0.633 176.421 176.094 -0.510 0.000 1.496 108 V CA 1.046 62.891 62.300 -0.759 0.000 1.044 108 V CB 0.195 31.176 31.823 -1.405 0.000 0.880 108 V HN 1.465 nan 8.190 nan 0.000 0.443 109 S N 0.559 116.080 115.700 -0.299 0.000 2.661 109 S HA 0.724 5.194 4.470 -0.000 0.000 0.285 109 S C -0.793 173.763 174.600 -0.074 0.000 1.138 109 S CA -0.139 57.999 58.200 -0.102 0.000 0.855 109 S CB 2.252 65.401 63.200 -0.084 0.000 1.136 109 S HN 0.479 nan 8.310 nan 0.000 0.484 110 D N 0.272 120.663 120.400 -0.015 0.000 2.478 110 D HA 0.309 4.949 4.640 -0.000 0.000 0.274 110 D C 1.120 177.442 176.300 0.037 0.000 1.234 110 D CA -0.386 53.616 54.000 0.003 0.000 1.069 110 D CB -0.911 39.901 40.800 0.019 0.000 1.113 110 D HN 0.426 nan 8.370 nan 0.000 0.571 111 T N -0.944 113.644 114.554 0.057 0.000 2.849 111 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 111 T C 1.321 176.131 174.700 0.184 0.000 1.066 111 T CA 1.000 63.162 62.100 0.104 0.000 1.130 111 T CB -0.102 68.804 68.868 0.063 0.000 0.864 111 T HN 0.283 nan 8.240 nan 0.000 0.481 112 K N 0.254 120.742 120.400 0.147 0.000 2.444 112 K HA 0.215 4.535 4.320 -0.000 0.000 0.193 112 K C 1.586 178.331 176.600 0.241 0.000 1.024 112 K CA 0.525 56.928 56.287 0.192 0.000 1.077 112 K CB 0.059 32.621 32.500 0.103 0.000 0.833 112 K HN 0.460 nan 8.250 nan 0.000 0.517 113 G N 1.060 109.916 108.800 0.094 0.000 2.136 113 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 113 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 113 G C 0.194 175.067 174.900 -0.046 0.000 0.989 113 G CA 0.326 45.307 45.100 -0.198 0.000 0.682 113 G HN 0.522 nan 8.290 nan 0.000 0.522 114 A N -0.668 122.168 122.820 0.026 0.000 2.295 114 A HA 1.064 5.384 4.320 -0.000 0.000 0.318 114 A C 0.734 178.384 177.584 0.111 0.000 1.134 114 A CA 0.483 52.547 52.037 0.045 0.000 0.827 114 A CB 1.736 20.747 19.000 0.019 0.000 1.136 114 A HN 2.088 nan 8.150 nan 0.000 0.493 115 G N -0.915 107.966 108.800 0.135 0.000 2.441 115 G HA2 0.445 4.405 3.960 -0.000 0.000 0.294 115 G HA3 0.445 4.405 3.960 -0.000 0.000 0.294 115 G C -1.570 173.425 174.900 0.159 0.000 1.393 115 G CA -0.684 44.564 45.100 0.247 0.000 0.796 115 G HN 0.997 nan 8.290 nan 0.000 0.494 116 H N -0.071 119.093 119.070 0.156 0.000 2.700 116 H HA 0.624 5.180 4.556 -0.000 0.000 0.269 116 H C -0.669 174.753 175.328 0.157 0.000 1.222 116 H CA -0.864 55.209 56.048 0.042 0.000 1.254 116 H CB 0.051 29.836 29.762 0.038 0.000 1.413 116 H HN 0.572 nan 8.280 nan 0.000 0.507 117 F N 1.536 121.578 119.950 0.154 0.000 2.770 117 F HA 0.522 5.049 4.527 -0.000 0.000 0.313 117 F C -2.453 173.372 175.800 0.042 0.000 1.154 117 F CA -1.118 56.917 58.000 0.060 0.000 0.923 117 F CB 0.690 39.694 39.000 0.007 0.000 1.301 117 F HN -0.016 nan 8.300 nan 0.000 0.449 118 V N 1.370 121.389 119.914 0.175 0.000 2.577 118 V HA 0.945 5.064 4.120 -0.000 0.000 0.303 118 V C -0.092 176.145 176.094 0.239 0.000 1.042 118 V CA 0.077 62.432 62.300 0.091 0.000 0.872 118 V CB 1.191 33.033 31.823 0.032 0.000 0.998 118 V HN 1.370 nan 8.190 nan 0.000 0.423 119 G N 2.757 111.728 108.800 0.284 0.000 2.645 119 G HA2 0.654 4.614 3.960 -0.000 0.000 0.292 119 G HA3 0.654 4.614 3.960 -0.000 0.000 0.292 119 G C -2.007 173.046 174.900 0.254 0.000 1.415 119 G CA -0.525 44.737 45.100 0.271 0.000 0.785 119 G HN 0.517 nan 8.290 nan 0.000 0.483 120 V N 1.178 121.268 119.914 0.292 0.000 2.407 120 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 120 V C -0.116 175.980 176.094 0.003 0.000 1.018 120 V CA -0.707 61.692 62.300 0.163 0.000 0.842 120 V CB 1.039 33.048 31.823 0.309 0.000 0.996 120 V HN 0.950 nan 8.190 nan 0.000 0.426 121 E N 3.921 123.998 120.200 -0.206 0.000 2.227 121 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 121 E C -1.502 174.677 176.600 -0.701 0.000 0.990 121 E CA -0.733 55.524 56.400 -0.239 0.000 0.856 121 E CB 1.780 31.436 29.700 -0.072 0.000 1.159 121 E HN 0.423 nan 8.360 nan 0.000 0.401 122 F N 1.018 120.922 119.950 -0.076 0.000 2.523 122 F HA 0.209 4.736 4.527 -0.000 0.000 0.322 122 F C -0.264 175.579 175.800 0.072 0.000 1.361 122 F CA -0.973 56.955 58.000 -0.120 0.000 1.151 122 F CB 0.772 39.615 39.000 -0.262 0.000 1.391 122 F HN 0.412 nan 8.300 nan 0.000 0.566 123 D N 1.351 121.738 120.400 -0.021 0.000 2.401 123 D HA 0.065 4.705 4.640 -0.000 0.000 0.254 123 D C 1.136 177.454 176.300 0.030 0.000 1.192 123 D CA 0.527 54.467 54.000 -0.101 0.000 0.885 123 D CB 1.199 41.685 40.800 -0.523 0.000 1.147 123 D HN 0.492 nan 8.370 nan 0.000 0.478 124 T N 0.986 115.651 114.554 0.186 0.000 3.091 124 T HA 0.154 4.504 4.350 -0.000 0.000 0.277 124 T C -0.055 174.787 174.700 0.238 0.000 0.996 124 T CA -0.493 61.730 62.100 0.204 0.000 0.897 124 T CB -0.328 68.665 68.868 0.207 0.000 1.109 124 T HN 0.334 nan 8.240 nan 0.000 0.534 125 Y N 0.854 121.239 120.300 0.142 0.000 2.457 125 Y HA 0.625 5.175 4.550 -0.000 0.000 0.343 125 Y C -0.768 175.242 175.900 0.183 0.000 0.994 125 Y CA -1.083 57.101 58.100 0.140 0.000 1.031 125 Y CB 2.319 40.853 38.460 0.122 0.000 1.246 125 Y HN 0.050 nan 8.280 nan 0.000 0.449 126 S N 4.262 119.774 115.700 -0.313 0.000 2.465 126 S HA 0.364 4.834 4.470 -0.000 0.000 0.279 126 S C -1.108 173.530 174.600 0.065 0.000 1.201 126 S CA -0.460 57.712 58.200 -0.045 0.000 1.053 126 S CB -0.417 62.717 63.200 -0.110 0.000 0.953 126 S HN 0.691 nan 8.310 nan 0.000 0.488 127 N N 2.248 121.093 118.700 0.242 0.000 2.476 127 N HA 0.207 4.947 4.740 -0.000 0.000 0.257 127 N C 0.879 176.437 175.510 0.081 0.000 0.970 127 N CA -0.423 52.757 53.050 0.217 0.000 0.938 127 N CB 1.653 40.335 38.487 0.325 0.000 1.144 127 N HN 0.555 nan 8.380 nan 0.000 0.500 128 S N 1.564 117.270 115.700 0.010 0.000 2.402 128 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 128 S C 1.511 176.069 174.600 -0.070 0.000 1.021 128 S CA 0.701 58.890 58.200 -0.019 0.000 0.974 128 S CB -0.180 63.007 63.200 -0.022 0.000 0.800 128 S HN 0.675 nan 8.310 nan 0.000 0.484 129 E N 0.977 121.056 120.200 -0.202 0.000 2.409 129 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 129 E C 0.659 177.080 176.600 -0.298 0.000 1.024 129 E CA 0.910 57.120 56.400 -0.316 0.000 0.861 129 E CB -0.611 28.787 29.700 -0.504 0.000 0.788 129 E HN 0.879 nan 8.360 nan 0.000 0.521 130 Y N 0.504 120.837 120.300 0.056 0.000 2.557 130 Y HA 0.232 4.781 4.550 -0.000 0.000 0.247 130 Y C 0.099 176.025 175.900 0.043 0.000 1.164 130 Y CA -0.598 57.536 58.100 0.056 0.000 1.218 130 Y CB 0.452 38.960 38.460 0.081 0.000 1.210 130 Y HN -0.121 nan 8.280 nan 0.000 0.529 131 N N 1.211 119.987 118.700 0.126 0.000 2.780 131 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 131 N C -1.289 174.245 175.510 0.040 0.000 1.102 131 N CA 0.906 53.996 53.050 0.066 0.000 0.697 131 N CB -1.214 37.309 38.487 0.059 0.000 1.028 131 N HN 0.403 nan 8.380 nan 0.000 0.554 132 D N 0.874 121.308 120.400 0.056 0.000 2.372 132 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 132 D C -1.695 174.527 176.300 -0.130 0.000 1.121 132 D CA -0.650 53.325 54.000 -0.041 0.000 0.898 132 D CB 0.572 41.431 40.800 0.099 0.000 1.202 132 D HN 0.107 nan 8.370 nan 0.000 0.428 133 P HA 0.089 nan 4.420 nan 0.000 0.272 133 P C -1.747 175.499 177.300 -0.090 0.000 1.240 133 P CA -0.872 62.120 63.100 -0.179 0.000 0.791 133 P CB 0.188 31.753 31.700 -0.225 0.000 0.978 134 P HA -0.081 nan 4.420 nan 0.000 0.226 134 P C 0.218 177.527 177.300 0.014 0.000 1.153 134 P CA 1.353 64.444 63.100 -0.016 0.000 0.777 134 P CB -0.046 31.645 31.700 -0.015 0.000 0.794 135 T N -3.698 110.892 114.554 0.060 0.000 2.927 135 T HA 0.372 4.722 4.350 -0.000 0.000 0.286 135 T C -0.267 174.592 174.700 0.266 0.000 1.040 135 T CA -0.874 61.291 62.100 0.107 0.000 1.010 135 T CB 0.767 69.683 68.868 0.080 0.000 1.177 135 T HN -0.292 nan 8.240 nan 0.000 0.546 136 D N 1.961 122.482 120.400 0.201 0.000 2.478 136 D HA 0.267 4.907 4.640 -0.000 0.000 0.234 136 D C 0.450 177.005 176.300 0.425 0.000 1.154 136 D CA 0.854 55.001 54.000 0.244 0.000 0.874 136 D CB 0.141 40.962 40.800 0.036 0.000 1.198 136 D HN 0.814 nan 8.370 nan 0.000 0.455 137 H N -2.339 116.973 119.070 0.402 0.000 2.948 137 H HA 0.606 5.162 4.556 -0.000 0.000 0.315 137 H C -1.559 173.957 175.328 0.312 0.000 1.360 137 H CA -0.991 55.280 56.048 0.372 0.000 1.125 137 H CB 0.208 30.088 29.762 0.197 0.000 1.844 137 H HN 0.116 nan 8.280 nan 0.000 0.529 138 V N 0.222 120.243 119.914 0.180 0.000 2.588 138 V HA 0.691 4.811 4.120 -0.000 0.000 0.304 138 V C 0.307 176.395 176.094 -0.009 0.000 1.042 138 V CA 0.019 62.213 62.300 -0.177 0.000 0.877 138 V CB 1.473 33.100 31.823 -0.326 0.000 0.996 138 V HN 1.115 nan 8.190 nan 0.000 0.425 139 G N 3.900 112.665 108.800 -0.058 0.000 2.672 139 G HA2 0.725 4.685 3.960 -0.000 0.000 0.292 139 G HA3 0.725 4.685 3.960 -0.000 0.000 0.292 139 G C -1.596 173.310 174.900 0.010 0.000 1.375 139 G CA -0.627 44.501 45.100 0.047 0.000 0.890 139 G HN 0.387 nan 8.290 nan 0.000 0.476 140 I N 1.624 122.224 120.570 0.051 0.000 2.339 140 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 140 I C -0.996 175.167 176.117 0.076 0.000 0.994 140 I CA -0.936 60.408 61.300 0.073 0.000 1.191 140 I CB 1.350 39.396 38.000 0.077 0.000 1.343 140 I HN 0.281 nan 8.210 nan 0.000 0.458 141 D N 5.906 126.369 120.400 0.105 0.000 2.256 141 D HA 0.455 5.095 4.640 -0.000 0.000 0.246 141 D C -0.401 175.873 176.300 -0.043 0.000 1.042 141 D CA -0.231 53.820 54.000 0.084 0.000 0.841 141 D CB 2.881 43.842 40.800 0.268 0.000 1.223 141 D HN 0.070 nan 8.370 nan 0.000 0.470 142 V N 3.073 122.879 119.914 -0.180 0.000 2.327 142 V HA 0.257 4.377 4.120 -0.000 0.000 0.272 142 V C 0.460 176.285 176.094 -0.448 0.000 1.019 142 V CA -0.701 61.434 62.300 -0.276 0.000 0.814 142 V CB -0.011 31.734 31.823 -0.131 0.000 1.040 142 V HN 0.732 nan 8.190 nan 0.000 0.440 143 N N 1.469 119.624 118.700 -0.909 0.000 2.828 143 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 143 N C 0.108 175.275 175.510 -0.571 0.000 1.044 143 N CA 1.046 53.600 53.050 -0.826 0.000 0.851 143 N CB -0.382 37.877 38.487 -0.381 0.000 1.136 143 N HN 0.657 nan 8.380 nan 0.000 0.572 144 S N -0.938 114.456 115.700 -0.509 0.000 2.556 144 S HA 0.344 4.814 4.470 -0.000 0.000 0.280 144 S C 0.429 175.088 174.600 0.098 0.000 1.141 144 S CA -0.369 57.790 58.200 -0.068 0.000 0.883 144 S CB 1.531 64.689 63.200 -0.071 0.000 1.103 144 S HN 0.329 nan 8.310 nan 0.000 0.453 145 V N 0.355 120.309 119.914 0.067 0.000 3.592 145 V HA 0.311 4.431 4.120 -0.000 0.000 0.272 145 V C 0.575 176.671 176.094 0.002 0.000 1.228 145 V CA 0.779 63.073 62.300 -0.010 0.000 1.173 145 V CB -0.632 31.027 31.823 -0.273 0.000 0.873 145 V HN 0.728 nan 8.190 nan 0.000 0.476 146 D N 1.876 122.291 120.400 0.026 0.000 2.563 146 D HA 0.200 4.840 4.640 -0.000 0.000 0.222 146 D C 0.354 176.687 176.300 0.054 0.000 1.145 146 D CA 0.109 54.155 54.000 0.077 0.000 1.001 146 D CB -0.051 40.800 40.800 0.084 0.000 1.049 146 D HN 0.429 nan 8.370 nan 0.000 0.515 147 S N 0.849 116.593 115.700 0.073 0.000 2.711 147 S HA -0.091 4.379 4.470 -0.000 0.000 0.320 147 S C 1.712 176.335 174.600 0.038 0.000 1.240 147 S CA -0.391 57.849 58.200 0.066 0.000 1.034 147 S CB 1.164 64.419 63.200 0.093 0.000 0.741 147 S HN 0.332 nan 8.310 nan 0.000 0.496 148 V N 2.965 122.896 119.914 0.028 0.000 3.217 148 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 148 V C 0.859 176.968 176.094 0.025 0.000 1.135 148 V CA 1.327 63.637 62.300 0.016 0.000 1.142 148 V CB -0.712 31.116 31.823 0.008 0.000 0.754 148 V HN 0.805 nan 8.190 nan 0.000 0.484 149 K N -0.216 120.206 120.400 0.036 0.000 2.622 149 K HA 0.422 4.742 4.320 -0.000 0.000 0.273 149 K C -1.055 175.577 176.600 0.052 0.000 0.957 149 K CA -0.144 56.166 56.287 0.038 0.000 0.861 149 K CB 2.039 34.561 32.500 0.037 0.000 1.405 149 K HN 0.150 nan 8.250 nan 0.000 0.406 150 T N -1.292 113.293 114.554 0.052 0.000 2.841 150 T HA 0.716 5.066 4.350 -0.000 0.000 0.296 150 T C -1.430 173.322 174.700 0.086 0.000 1.166 150 T CA -0.800 61.349 62.100 0.083 0.000 1.007 150 T CB 1.775 70.682 68.868 0.065 0.000 1.253 150 T HN 0.355 nan 8.240 nan 0.000 0.511 151 V N 1.352 121.345 119.914 0.130 0.000 2.888 151 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 151 V C -2.909 173.313 176.094 0.214 0.000 1.114 151 V CA -2.422 59.959 62.300 0.135 0.000 0.940 151 V CB 2.410 34.300 31.823 0.111 0.000 1.021 151 V HN 0.881 nan 8.190 nan 0.000 0.426 152 P HA 0.232 nan 4.420 nan 0.000 0.268 152 P C -1.616 175.886 177.300 0.336 0.000 1.204 152 P CA 0.475 63.713 63.100 0.230 0.000 0.768 152 P CB 0.266 32.053 31.700 0.145 0.000 0.842 153 W N 3.688 125.069 121.300 0.134 0.000 3.042 153 W HA 0.532 5.192 4.660 -0.000 0.000 0.342 153 W C -1.827 174.766 176.519 0.123 0.000 1.240 153 W CA -0.673 56.751 57.345 0.132 0.000 1.166 153 W CB 1.421 30.978 29.460 0.162 0.000 1.469 153 W HN 0.168 nan 8.180 nan 0.000 0.579 154 N N 1.994 120.184 118.700 -0.849 0.000 2.504 154 N HA 0.317 5.057 4.740 -0.000 0.000 0.280 154 N C -1.769 173.014 175.510 -1.213 0.000 1.052 154 N CA -0.286 52.313 53.050 -0.752 0.000 0.887 154 N CB 2.013 40.297 38.487 -0.338 0.000 1.323 154 N HN 0.329 nan 8.380 nan 0.000 0.509 155 S N 3.095 118.171 115.700 -1.039 0.000 2.422 155 S HA 0.295 4.765 4.470 -0.000 0.000 0.283 155 S C -0.541 173.869 174.600 -0.316 0.000 1.163 155 S CA -0.500 57.237 58.200 -0.772 0.000 1.054 155 S CB -0.230 62.739 63.200 -0.386 0.000 0.967 155 S HN 0.351 nan 8.310 nan 0.000 0.499 156 V N 5.920 125.707 119.914 -0.212 0.000 2.333 156 V HA 0.284 4.404 4.120 -0.000 0.000 0.274 156 V C 0.716 176.787 176.094 -0.039 0.000 1.028 156 V CA -0.691 61.547 62.300 -0.104 0.000 0.851 156 V CB 0.966 32.739 31.823 -0.084 0.000 1.000 156 V HN 0.941 nan 8.190 nan 0.000 0.456 157 S N 4.662 120.344 115.700 -0.029 0.000 2.626 157 S HA 0.274 4.744 4.470 -0.000 0.000 0.303 157 S C 1.502 176.102 174.600 -0.001 0.000 1.256 157 S CA 1.022 59.218 58.200 -0.007 0.000 1.069 157 S CB -0.218 62.977 63.200 -0.008 0.000 0.807 157 S HN 1.951 nan 8.310 nan 0.000 0.500 158 G N 2.913 111.719 108.800 0.011 0.000 2.179 158 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.260 158 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.260 158 G C 0.272 175.175 174.900 0.005 0.000 0.977 158 G CA 0.184 45.289 45.100 0.009 0.000 0.641 158 G HN 1.557 nan 8.290 nan 0.000 0.533 159 A N -0.112 122.709 122.820 0.002 0.000 2.354 159 A HA 0.710 5.030 4.320 -0.000 0.000 0.269 159 A C 0.409 177.974 177.584 -0.033 0.000 1.109 159 A CA 0.101 52.130 52.037 -0.012 0.000 0.800 159 A CB 1.261 20.253 19.000 -0.013 0.000 1.045 159 A HN 1.084 nan 8.150 nan 0.000 0.489 160 V N 3.458 123.338 119.914 -0.057 0.000 2.385 160 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 160 V C -0.065 175.912 176.094 -0.194 0.000 1.043 160 V CA -0.243 61.992 62.300 -0.110 0.000 0.906 160 V CB 1.023 32.805 31.823 -0.068 0.000 0.995 160 V HN 0.577 nan 8.190 nan 0.000 0.467 161 V N 6.243 125.905 119.914 -0.421 0.000 2.394 161 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 161 V C 0.128 175.870 176.094 -0.587 0.000 1.031 161 V CA -0.912 61.055 62.300 -0.555 0.000 0.881 161 V CB 1.427 32.696 31.823 -0.922 0.000 0.982 161 V HN 0.800 nan 8.190 nan 0.000 0.451 162 K N 3.846 124.043 120.400 -0.339 0.000 2.213 162 K HA 0.732 5.052 4.320 -0.000 0.000 0.270 162 K C -1.102 175.308 176.600 -0.317 0.000 1.002 162 K CA -0.565 55.553 56.287 -0.282 0.000 0.868 162 K CB 2.144 34.549 32.500 -0.159 0.000 1.093 162 K HN 0.447 nan 8.250 nan 0.000 0.454 163 V N 2.042 121.670 119.914 -0.476 0.000 2.628 163 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 163 V C -0.374 175.435 176.094 -0.474 0.000 1.045 163 V CA -0.722 61.260 62.300 -0.530 0.000 0.905 163 V CB 2.136 33.404 31.823 -0.926 0.000 0.997 163 V HN 0.774 nan 8.190 nan 0.000 0.436 164 T N 3.346 117.754 114.554 -0.242 0.000 2.881 164 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 164 T C -0.743 173.937 174.700 -0.034 0.000 0.990 164 T CA -0.368 61.655 62.100 -0.127 0.000 0.976 164 T CB 1.590 70.415 68.868 -0.072 0.000 0.970 164 T HN 0.386 nan 8.240 nan 0.000 0.438 165 V N 4.779 124.720 119.914 0.045 0.000 2.604 165 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 165 V C -0.490 175.689 176.094 0.141 0.000 1.043 165 V CA -0.853 61.541 62.300 0.158 0.000 0.888 165 V CB 1.848 33.878 31.823 0.346 0.000 0.995 165 V HN 0.803 nan 8.190 nan 0.000 0.429 166 I N 4.186 124.792 120.570 0.061 0.000 2.466 166 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 166 I C -1.570 174.466 176.117 -0.135 0.000 1.026 166 I CA -0.709 60.561 61.300 -0.050 0.000 1.078 166 I CB 2.093 40.058 38.000 -0.058 0.000 1.249 166 I HN 0.646 nan 8.210 nan 0.000 0.429 167 Y N 5.440 125.428 120.300 -0.520 0.000 2.334 167 Y HA 0.365 4.915 4.550 -0.000 0.000 0.336 167 Y C -0.569 175.142 175.900 -0.315 0.000 0.960 167 Y CA -0.828 56.952 58.100 -0.533 0.000 1.164 167 Y CB 1.194 39.003 38.460 -1.085 0.000 1.155 167 Y HN 0.523 nan 8.280 nan 0.000 0.478 168 D N 3.344 123.314 120.400 -0.717 0.000 2.396 168 D HA 0.139 4.779 4.640 -0.000 0.000 0.225 168 D C 0.892 176.791 176.300 -0.668 0.000 1.121 168 D CA 0.143 53.844 54.000 -0.499 0.000 0.853 168 D CB 1.136 41.749 40.800 -0.311 0.000 1.043 168 D HN 0.580 nan 8.370 nan 0.000 0.500 169 S N 2.103 117.565 115.700 -0.396 0.000 2.400 169 S HA -0.270 4.200 4.470 -0.000 0.000 0.232 169 S C 1.953 176.475 174.600 -0.130 0.000 1.025 169 S CA 1.360 59.460 58.200 -0.166 0.000 0.993 169 S CB -0.612 62.640 63.200 0.087 0.000 0.808 169 S HN 0.492 nan 8.310 nan 0.000 0.478 170 S N 2.453 118.076 115.700 -0.128 0.000 2.356 170 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 170 S C 2.048 176.587 174.600 -0.101 0.000 1.032 170 S CA 1.570 59.719 58.200 -0.085 0.000 1.005 170 S CB -1.660 61.497 63.200 -0.071 0.000 0.867 170 S HN 0.840 nan 8.310 nan 0.000 0.449 171 T N -1.598 112.866 114.554 -0.149 0.000 3.086 171 T HA 0.347 4.697 4.350 -0.000 0.000 0.250 171 T C 0.410 175.015 174.700 -0.158 0.000 1.074 171 T CA -0.037 61.986 62.100 -0.128 0.000 0.988 171 T CB -0.637 68.160 68.868 -0.119 0.000 0.988 171 T HN 0.497 nan 8.240 nan 0.000 0.530 172 K N 1.152 121.396 120.400 -0.260 0.000 3.016 172 K HA -0.132 4.188 4.320 -0.000 0.000 0.262 172 K C -0.591 175.860 176.600 -0.249 0.000 1.043 172 K CA 0.674 56.799 56.287 -0.269 0.000 0.761 172 K CB -2.390 30.110 32.500 -0.002 0.000 1.230 172 K HN 0.451 nan 8.250 nan 0.000 0.485 173 T N 1.185 115.512 114.554 -0.378 0.000 2.806 173 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 173 T C -0.292 174.320 174.700 -0.147 0.000 0.966 173 T CA -0.675 61.314 62.100 -0.185 0.000 1.060 173 T CB 1.148 69.930 68.868 -0.142 0.000 0.927 173 T HN 0.212 nan 8.240 nan 0.000 0.485 174 L N 3.990 125.263 121.223 0.084 0.000 2.295 174 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 174 L C -0.457 176.482 176.870 0.115 0.000 1.018 174 L CA -0.042 54.919 54.840 0.201 0.000 0.841 174 L CB 0.659 42.906 42.059 0.313 0.000 1.218 174 L HN 0.509 nan 8.230 nan 0.000 0.424 175 S N 3.901 119.645 115.700 0.073 0.000 2.475 175 S HA 0.813 5.283 4.470 -0.000 0.000 0.298 175 S C -0.581 174.069 174.600 0.083 0.000 1.119 175 S CA -0.654 57.579 58.200 0.056 0.000 1.085 175 S CB 1.810 65.017 63.200 0.011 0.000 1.028 175 S HN 0.393 nan 8.310 nan 0.000 0.489 176 V N 1.636 121.597 119.914 0.079 0.000 2.604 176 V HA 0.863 4.983 4.120 -0.000 0.000 0.305 176 V C -0.286 175.837 176.094 0.047 0.000 1.043 176 V CA -0.802 61.548 62.300 0.084 0.000 0.888 176 V CB 1.615 33.502 31.823 0.107 0.000 0.995 176 V HN 1.002 nan 8.190 nan 0.000 0.429 177 A N 4.052 126.888 122.820 0.027 0.000 2.357 177 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 177 A C -0.982 176.600 177.584 -0.004 0.000 1.121 177 A CA -0.497 51.547 52.037 0.012 0.000 0.742 177 A CB 1.465 20.464 19.000 -0.002 0.000 1.181 177 A HN 0.675 nan 8.150 nan 0.000 0.454 178 V N 2.256 122.182 119.914 0.020 0.000 2.398 178 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 178 V C 0.169 176.284 176.094 0.035 0.000 1.026 178 V CA -0.286 62.022 62.300 0.014 0.000 0.868 178 V CB 1.711 33.552 31.823 0.031 0.000 0.982 178 V HN 0.847 nan 8.190 nan 0.000 0.443 179 T N 4.986 119.534 114.554 -0.011 0.000 2.801 179 T HA 0.350 4.700 4.350 -0.000 0.000 0.306 179 T C 0.073 174.787 174.700 0.023 0.000 1.020 179 T CA -0.375 61.728 62.100 0.006 0.000 0.948 179 T CB 0.138 68.986 68.868 -0.033 0.000 0.962 179 T HN 0.717 nan 8.240 nan 0.000 0.465 180 N N 1.753 120.507 118.700 0.090 0.000 2.424 180 N HA 0.167 4.907 4.740 -0.000 0.000 0.257 180 N C 1.117 176.647 175.510 0.033 0.000 1.250 180 N CA -0.603 52.507 53.050 0.101 0.000 0.946 180 N CB 0.582 39.159 38.487 0.150 0.000 1.175 180 N HN 0.462 nan 8.380 nan 0.000 0.477 181 D N 0.160 120.570 120.400 0.016 0.000 2.133 181 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 181 D C 1.091 177.392 176.300 0.002 0.000 0.997 181 D CA 1.470 55.468 54.000 -0.003 0.000 0.840 181 D CB -0.194 40.600 40.800 -0.009 0.000 0.947 181 D HN 0.753 nan 8.370 nan 0.000 0.452 182 N N -1.739 116.966 118.700 0.009 0.000 2.573 182 N HA -0.038 4.702 4.740 -0.000 0.000 0.187 182 N C 1.404 176.922 175.510 0.012 0.000 1.107 182 N CA 0.773 53.829 53.050 0.009 0.000 0.918 182 N CB 0.231 38.724 38.487 0.010 0.000 0.966 182 N HN 0.256 nan 8.380 nan 0.000 0.448 183 G N 0.062 108.872 108.800 0.016 0.000 2.213 183 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 183 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 183 G C -0.596 174.319 174.900 0.025 0.000 0.991 183 G CA 0.148 45.257 45.100 0.015 0.000 0.629 183 G HN 0.435 nan 8.290 nan 0.000 0.517 184 D N 0.921 121.344 120.400 0.038 0.000 2.341 184 D HA 0.554 5.194 4.640 -0.000 0.000 0.245 184 D C 1.050 177.393 176.300 0.071 0.000 1.106 184 D CA 0.347 54.377 54.000 0.052 0.000 0.905 184 D CB 1.154 41.989 40.800 0.060 0.000 1.202 184 D HN 0.808 nan 8.370 nan 0.000 0.426 185 I N -2.189 118.421 120.570 0.068 0.000 2.530 185 I HA 0.565 4.735 4.170 -0.000 0.000 0.297 185 I C -0.543 175.632 176.117 0.097 0.000 1.011 185 I CA -0.617 60.729 61.300 0.075 0.000 1.107 185 I CB 2.214 40.240 38.000 0.043 0.000 1.285 185 I HN -0.027 nan 8.210 nan 0.000 0.436 186 T N 3.465 118.089 114.554 0.117 0.000 2.829 186 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 186 T C -0.042 174.705 174.700 0.077 0.000 0.999 186 T CA -0.534 61.642 62.100 0.127 0.000 0.983 186 T CB 1.648 70.639 68.868 0.205 0.000 0.968 186 T HN 0.898 nan 8.240 nan 0.000 0.446 187 T N 0.299 114.893 114.554 0.066 0.000 2.916 187 T HA 0.858 5.208 4.350 -0.000 0.000 0.292 187 T C -0.750 173.977 174.700 0.046 0.000 1.064 187 T CA -0.922 61.206 62.100 0.047 0.000 1.011 187 T CB 1.637 70.527 68.868 0.037 0.000 1.152 187 T HN 0.705 nan 8.240 nan 0.000 0.510 188 I N 0.212 120.806 120.570 0.041 0.000 2.753 188 I HA 0.648 4.818 4.170 -0.000 0.000 0.291 188 I C -1.969 174.176 176.117 0.047 0.000 1.425 188 I CA -0.760 60.565 61.300 0.041 0.000 1.039 188 I CB 1.554 39.574 38.000 0.034 0.000 1.349 188 I HN 1.224 nan 8.210 nan 0.000 0.430 189 A N 5.318 128.165 122.820 0.044 0.000 2.486 189 A HA 0.843 5.163 4.320 -0.000 0.000 0.300 189 A C -1.555 176.056 177.584 0.046 0.000 1.048 189 A CA -0.430 51.635 52.037 0.046 0.000 0.696 189 A CB 2.047 21.063 19.000 0.027 0.000 1.278 189 A HN 0.615 nan 8.150 nan 0.000 0.405 190 Q N 1.079 120.916 119.800 0.061 0.000 2.295 190 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 190 Q C -1.840 174.201 176.000 0.069 0.000 1.010 190 Q CA -0.399 55.438 55.803 0.057 0.000 0.856 190 Q CB 2.078 30.855 28.738 0.064 0.000 1.349 190 Q HN 0.749 nan 8.270 nan 0.000 0.412 191 V N 4.411 124.352 119.914 0.045 0.000 2.479 191 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 191 V C -0.513 175.624 176.094 0.073 0.000 1.031 191 V CA 0.141 62.469 62.300 0.047 0.000 1.038 191 V CB 0.875 32.707 31.823 0.015 0.000 0.981 191 V HN 0.625 nan 8.190 nan 0.000 0.478 192 V N 4.294 124.288 119.914 0.133 0.000 2.623 192 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 192 V C -0.537 175.653 176.094 0.160 0.000 1.054 192 V CA -0.931 61.445 62.300 0.125 0.000 0.882 192 V CB 2.097 34.002 31.823 0.138 0.000 1.002 192 V HN 0.779 nan 8.190 nan 0.000 0.424 193 D N 3.625 124.066 120.400 0.068 0.000 2.393 193 D HA 0.328 4.968 4.640 -0.000 0.000 0.232 193 D C 0.961 177.252 176.300 -0.015 0.000 1.192 193 D CA -0.013 54.010 54.000 0.038 0.000 0.882 193 D CB 1.229 42.012 40.800 -0.030 0.000 1.038 193 D HN 0.488 nan 8.370 nan 0.000 0.499 194 L N 3.294 124.517 121.223 0.001 0.000 2.201 194 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 194 L C 2.323 179.089 176.870 -0.174 0.000 1.105 194 L CA 0.797 55.600 54.840 -0.061 0.000 0.775 194 L CB -0.129 41.871 42.059 -0.098 0.000 0.913 194 L HN 0.362 nan 8.230 nan 0.000 0.440 195 K N 0.526 120.694 120.400 -0.387 0.000 2.288 195 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 195 K C 1.790 177.960 176.600 -0.717 0.000 1.048 195 K CA 1.034 56.700 56.287 -1.034 0.000 0.956 195 K CB 0.125 32.054 32.500 -0.952 0.000 0.746 195 K HN 0.262 nan 8.250 nan 0.000 0.461 196 A N 0.237 122.859 122.820 -0.329 0.000 2.169 196 A HA 0.114 4.434 4.320 -0.000 0.000 0.210 196 A C 1.337 178.870 177.584 -0.085 0.000 1.168 196 A CA 0.161 52.083 52.037 -0.192 0.000 0.813 196 A CB 0.264 19.182 19.000 -0.136 0.000 0.861 196 A HN 0.074 nan 8.150 nan 0.000 0.481 197 K N -0.907 119.465 120.400 -0.047 0.000 2.380 197 K HA 0.451 4.771 4.320 -0.000 0.000 0.198 197 K C -0.219 176.481 176.600 0.167 0.000 1.070 197 K CA 0.276 56.575 56.287 0.021 0.000 1.040 197 K CB 0.567 33.059 32.500 -0.013 0.000 0.903 197 K HN 0.383 nan 8.250 nan 0.000 0.549 198 L N 1.852 123.180 121.223 0.174 0.000 2.350 198 L HA 0.435 4.775 4.340 -0.000 0.000 0.260 198 L C -2.444 174.676 176.870 0.416 0.000 1.015 198 L CA -2.185 52.800 54.840 0.242 0.000 0.821 198 L CB 2.653 44.791 42.059 0.132 0.000 1.370 198 L HN -0.163 nan 8.230 nan 0.000 0.416 199 P HA 0.153 nan 4.420 nan 0.000 0.277 199 P C -0.131 177.219 177.300 0.083 0.000 1.271 199 P CA -0.322 62.943 63.100 0.275 0.000 0.795 199 P CB 0.914 32.646 31.700 0.052 0.000 1.101 200 E N -0.033 119.821 120.200 -0.577 0.000 2.070 200 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 200 E C 0.419 176.735 176.600 -0.475 0.000 1.004 200 E CA 1.350 57.041 56.400 -1.182 0.000 0.805 200 E CB -0.077 29.035 29.700 -0.980 0.000 0.744 200 E HN 0.373 nan 8.360 nan 0.000 0.451 201 R N 0.599 120.942 120.500 -0.263 0.000 2.338 201 R HA 0.318 4.658 4.340 -0.000 0.000 0.317 201 R C -0.402 175.835 176.300 -0.106 0.000 0.968 201 R CA -0.424 55.595 56.100 -0.135 0.000 0.849 201 R CB 1.784 32.016 30.300 -0.115 0.000 1.128 201 R HN -0.038 nan 8.270 nan 0.000 0.448 202 V N -1.276 118.584 119.914 -0.091 0.000 3.156 202 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 202 V C -0.869 175.116 176.094 -0.181 0.000 1.234 202 V CA -1.148 61.049 62.300 -0.172 0.000 1.065 202 V CB 2.426 34.089 31.823 -0.267 0.000 1.088 202 V HN 0.593 nan 8.190 nan 0.000 0.451 203 K N 0.344 120.565 120.400 -0.298 0.000 2.385 203 K HA 0.715 5.035 4.320 -0.000 0.000 0.248 203 K C -1.968 174.307 176.600 -0.542 0.000 0.955 203 K CA -0.366 55.776 56.287 -0.242 0.000 0.816 203 K CB 2.399 34.794 32.500 -0.174 0.000 1.250 203 K HN 0.588 nan 8.250 nan 0.000 0.434 204 F N 0.048 119.802 119.950 -0.326 0.000 2.480 204 F HA 0.643 5.170 4.527 0.000 0.000 0.329 204 F C 0.736 176.171 175.800 -0.608 0.000 1.091 204 F CA -0.282 57.404 58.000 -0.524 0.000 0.972 204 F CB 2.308 41.125 39.000 -0.305 0.000 1.150 204 F HN 0.646 nan 8.300 nan 0.000 0.467 205 G N 1.257 109.374 108.800 -1.137 0.000 2.606 205 G HA2 0.636 4.596 3.960 -0.000 0.000 0.300 205 G HA3 0.636 4.596 3.960 -0.000 0.000 0.300 205 G C -2.265 171.859 174.900 -1.292 0.000 1.360 205 G CA -0.723 43.685 45.100 -1.154 0.000 0.783 205 G HN 0.323 nan 8.290 nan 0.000 0.484 206 F N 0.112 119.859 119.950 -0.337 0.000 2.532 206 F HA 0.775 5.302 4.527 -0.000 0.000 0.321 206 F C 0.513 176.333 175.800 0.034 0.000 1.089 206 F CA -0.662 57.243 58.000 -0.159 0.000 0.926 206 F CB 2.812 41.578 39.000 -0.390 0.000 1.168 206 F HN 0.490 nan 8.300 nan 0.000 0.459 207 S N 1.610 117.408 115.700 0.162 0.000 2.569 207 S HA 0.943 5.413 4.470 -0.000 0.000 0.280 207 S C -1.348 173.154 174.600 -0.164 0.000 1.111 207 S CA -0.374 57.778 58.200 -0.080 0.000 0.887 207 S CB 1.633 64.623 63.200 -0.351 0.000 1.095 207 S HN 0.933 nan 8.310 nan 0.000 0.476 208 A N 1.710 124.374 122.820 -0.260 0.000 2.606 208 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 208 A C -0.796 176.542 177.584 -0.411 0.000 1.082 208 A CA -0.397 51.387 52.037 -0.422 0.000 0.685 208 A CB 1.373 19.973 19.000 -0.667 0.000 1.284 208 A HN 1.588 nan 8.150 nan 0.000 0.408 209 S N -0.688 114.754 115.700 -0.429 0.000 2.615 209 S HA 0.932 5.402 4.470 -0.000 0.000 0.269 209 S C -0.172 174.336 174.600 -0.153 0.000 1.161 209 S CA -0.166 57.881 58.200 -0.254 0.000 0.817 209 S CB 1.150 64.241 63.200 -0.183 0.000 1.131 209 S HN 2.322 nan 8.310 nan 0.000 0.467 210 G N -0.001 108.739 108.800 -0.099 0.000 2.866 210 G HA2 0.798 4.758 3.960 -0.000 0.000 0.289 210 G HA3 0.798 4.758 3.960 -0.000 0.000 0.289 210 G C -0.551 174.296 174.900 -0.087 0.000 1.396 210 G CA -0.179 44.883 45.100 -0.062 0.000 0.848 210 G HN 1.543 nan 8.290 nan 0.000 0.515 211 S N -1.527 114.117 115.700 -0.094 0.000 2.998 211 S HA 0.506 4.976 4.470 -0.000 0.000 0.307 211 S C 1.269 175.836 174.600 -0.054 0.000 1.063 211 S CA -0.181 57.969 58.200 -0.083 0.000 0.895 211 S CB 0.817 63.945 63.200 -0.120 0.000 1.362 211 S HN 0.758 nan 8.310 nan 0.000 0.657 212 L N 0.362 121.575 121.223 -0.017 0.000 2.068 212 L HA 0.300 4.640 4.340 -0.000 0.000 0.204 212 L C 2.068 179.019 176.870 0.136 0.000 1.076 212 L CA 1.771 56.634 54.840 0.038 0.000 0.753 212 L CB -0.884 41.199 42.059 0.038 0.000 0.910 212 L HN 0.885 nan 8.230 nan 0.000 0.439 213 G N -1.197 107.680 108.800 0.128 0.000 2.887 213 G HA2 0.167 4.127 3.960 -0.000 0.000 0.211 213 G HA3 0.167 4.127 3.960 -0.000 0.000 0.211 213 G C 0.604 175.669 174.900 0.275 0.000 1.152 213 G CA 0.392 45.640 45.100 0.247 0.000 0.769 213 G HN 0.458 nan 8.290 nan 0.000 0.541 214 G N 0.378 109.229 108.800 0.085 0.000 2.437 214 G HA2 0.647 4.607 3.960 -0.000 0.000 0.315 214 G HA3 0.647 4.607 3.960 -0.000 0.000 0.315 214 G C -0.676 174.205 174.900 -0.031 0.000 1.210 214 G CA -0.712 44.411 45.100 0.038 0.000 0.943 214 G HN 0.252 nan 8.290 nan 0.000 0.471 215 R N 1.518 121.999 120.500 -0.032 0.000 2.604 215 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 215 R C -0.812 175.454 176.300 -0.057 0.000 1.052 215 R CA -0.883 55.146 56.100 -0.119 0.000 0.902 215 R CB 2.268 32.308 30.300 -0.433 0.000 1.233 215 R HN 0.776 nan 8.270 nan 0.000 0.455 216 Q N 1.606 121.373 119.800 -0.055 0.000 2.707 216 Q HA 0.511 4.851 4.340 -0.000 0.000 0.307 216 Q C -1.126 174.754 176.000 -0.199 0.000 0.934 216 Q CA -1.032 54.688 55.803 -0.139 0.000 0.753 216 Q CB 1.482 30.095 28.738 -0.207 0.000 1.478 216 Q HN 0.477 nan 8.270 nan 0.000 0.458 217 I N 1.969 122.425 120.570 -0.190 0.000 2.337 217 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 217 I C -0.885 175.109 176.117 -0.205 0.000 1.046 217 I CA -0.446 60.785 61.300 -0.116 0.000 1.324 217 I CB 0.349 38.323 38.000 -0.044 0.000 1.409 217 I HN 0.486 nan 8.210 nan 0.000 0.494 218 H N 6.834 125.900 119.070 -0.007 0.000 2.581 218 H HA 0.551 5.107 4.556 -0.000 0.000 0.308 218 H C -0.755 174.554 175.328 -0.031 0.000 1.040 218 H CA -0.381 55.656 56.048 -0.019 0.000 1.231 218 H CB 0.854 30.581 29.762 -0.058 0.000 1.396 218 H HN 0.400 nan 8.280 nan 0.000 0.467 219 L N 4.211 125.486 121.223 0.087 0.000 2.341 219 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 219 L C -0.622 176.260 176.870 0.020 0.000 1.005 219 L CA -0.856 54.011 54.840 0.045 0.000 0.818 219 L CB 1.670 43.765 42.059 0.059 0.000 1.259 219 L HN 0.510 nan 8.230 nan 0.000 0.418 220 I N 3.078 123.598 120.570 -0.082 0.000 2.339 220 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 220 I C 0.819 176.960 176.117 0.041 0.000 0.994 220 I CA -0.123 61.080 61.300 -0.162 0.000 1.191 220 I CB 1.583 39.299 38.000 -0.474 0.000 1.343 220 I HN 0.716 nan 8.210 nan 0.000 0.458 221 R N 3.132 123.723 120.500 0.151 0.000 2.175 221 R HA 0.162 4.502 4.340 -0.000 0.000 0.202 221 R C 0.240 176.765 176.300 0.374 0.000 1.018 221 R CA 0.338 56.582 56.100 0.241 0.000 1.029 221 R CB 0.369 30.754 30.300 0.141 0.000 0.959 221 R HN 0.770 nan 8.270 nan 0.000 0.480 222 S N -1.434 114.507 115.700 0.402 0.000 2.587 222 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 222 S C -2.188 172.799 174.600 0.645 0.000 1.154 222 S CA -1.014 57.442 58.200 0.426 0.000 0.824 222 S CB 1.954 65.304 63.200 0.251 0.000 1.118 222 S HN 0.250 nan 8.310 nan 0.000 0.462 223 W N 2.093 123.662 121.300 0.448 0.000 3.827 223 W HA 0.639 5.298 4.660 -0.000 0.000 0.307 223 W C -1.495 175.300 176.519 0.459 0.000 1.204 223 W CA -0.275 57.413 57.345 0.571 0.000 1.250 223 W CB 1.492 31.450 29.460 0.831 0.000 1.281 223 W HN 1.281 nan 8.180 nan 0.000 0.494 224 S N 4.930 120.833 115.700 0.339 0.000 2.521 224 S HA 0.874 5.344 4.470 -0.000 0.000 0.295 224 S C -1.501 172.895 174.600 -0.339 0.000 1.098 224 S CA -0.549 57.583 58.200 -0.113 0.000 0.999 224 S CB 2.434 65.605 63.200 -0.048 0.000 1.034 224 S HN 0.540 nan 8.310 nan 0.000 0.483 225 F N 1.061 120.342 119.950 -1.115 0.000 2.599 225 F HA 0.746 5.273 4.527 -0.000 0.000 0.311 225 F C -1.109 174.153 175.800 -0.897 0.000 1.076 225 F CA -0.060 57.243 58.000 -1.162 0.000 0.937 225 F CB 2.383 40.104 39.000 -2.130 0.000 1.282 225 F HN 0.730 nan 8.300 nan 0.000 0.460 226 T N 2.997 116.742 114.554 -1.348 0.000 3.483 226 T HA 0.435 4.785 4.350 -0.000 0.000 0.329 226 T C -1.374 172.841 174.700 -0.808 0.000 1.014 226 T CA -0.817 60.791 62.100 -0.819 0.000 1.056 226 T CB 1.187 69.795 68.868 -0.433 0.000 1.090 226 T HN 0.712 nan 8.240 nan 0.000 0.460 227 S N 1.786 117.196 115.700 -0.483 0.000 2.607 227 S HA 0.915 5.385 4.470 -0.000 0.000 0.303 227 S C -0.732 173.858 174.600 -0.016 0.000 1.086 227 S CA -0.784 57.331 58.200 -0.141 0.000 0.995 227 S CB 2.127 65.389 63.200 0.103 0.000 1.084 227 S HN 0.509 nan 8.310 nan 0.000 0.507 228 T N 2.282 116.871 114.554 0.057 0.000 3.355 228 T HA 0.375 4.725 4.350 -0.000 0.000 0.324 228 T C -1.405 173.350 174.700 0.093 0.000 0.932 228 T CA -0.414 61.718 62.100 0.053 0.000 1.032 228 T CB 0.938 69.814 68.868 0.013 0.000 1.027 228 T HN 0.642 nan 8.240 nan 0.000 0.456 229 L N 4.641 125.925 121.223 0.102 0.000 2.289 229 L HA 0.646 4.986 4.340 -0.000 0.000 0.285 229 L C -0.604 176.315 176.870 0.082 0.000 1.049 229 L CA -0.585 54.324 54.840 0.116 0.000 0.804 229 L CB 0.546 42.682 42.059 0.129 0.000 1.195 229 L HN 0.626 nan 8.230 nan 0.000 0.428 230 I N 4.324 124.942 120.570 0.080 0.000 2.352 230 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 230 I C -0.052 176.102 176.117 0.061 0.000 1.036 230 I CA -0.230 61.106 61.300 0.059 0.000 1.336 230 I CB 1.028 39.058 38.000 0.050 0.000 1.407 230 I HN 0.686 nan 8.210 nan 0.000 0.497 231 T N 1.680 116.263 114.554 0.049 0.000 2.893 231 T HA 0.633 4.983 4.350 -0.000 0.000 0.324 231 T C -0.255 174.467 174.700 0.036 0.000 1.082 231 T CA -0.673 61.454 62.100 0.046 0.000 0.983 231 T CB 1.362 70.254 68.868 0.041 0.000 1.005 231 T HN 0.786 nan 8.240 nan 0.000 0.475 232 T N 0.000 114.576 114.554 0.037 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.118 62.100 0.030 0.000 1.349 232 T CB 0.000 68.882 68.868 0.024 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658