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 1cr7_1_C 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 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N 1.963 122.194 120.200 0.052 0.000 2.130 2 E HA 0.523 4.873 4.350 -0.000 0.000 0.284 2 E C -0.621 176.018 176.600 0.066 0.000 1.018 2 E CA -0.002 56.432 56.400 0.057 0.000 0.817 2 E CB 0.744 30.483 29.700 0.065 0.000 1.078 2 E HN 0.518 nan 8.360 nan 0.000 0.396 3 T N 3.585 118.172 114.554 0.056 0.000 2.807 3 T HA 0.362 4.712 4.350 -0.000 0.000 0.279 3 T C -0.753 173.990 174.700 0.071 0.000 0.993 3 T CA -0.564 61.568 62.100 0.053 0.000 0.970 3 T CB 1.353 70.235 68.868 0.023 0.000 0.950 3 T HN 0.213 nan 8.240 nan 0.000 0.441 4 V N 3.786 123.760 119.914 0.100 0.000 2.448 4 V HA 0.771 4.891 4.120 -0.000 0.000 0.295 4 V C -0.183 175.973 176.094 0.104 0.000 1.025 4 V CA -0.758 61.628 62.300 0.143 0.000 0.859 4 V CB 1.510 33.471 31.823 0.230 0.000 0.988 4 V HN 1.074 nan 8.190 nan 0.000 0.431 5 S N 4.517 120.258 115.700 0.068 0.000 2.536 5 S HA 0.935 5.405 4.470 -0.000 0.000 0.271 5 S C -1.009 173.561 174.600 -0.052 0.000 1.134 5 S CA -0.759 57.397 58.200 -0.073 0.000 0.897 5 S CB 2.138 65.274 63.200 -0.106 0.000 1.094 5 S HN 0.929 nan 8.310 nan 0.000 0.473 6 F N -0.788 119.006 119.950 -0.261 0.000 2.745 6 F HA 0.900 5.427 4.527 -0.000 0.000 0.316 6 F C -1.267 174.243 175.800 -0.484 0.000 1.155 6 F CA -0.973 56.763 58.000 -0.440 0.000 0.937 6 F CB 1.324 39.943 39.000 -0.636 0.000 1.361 6 F HN 0.709 nan 8.300 nan 0.000 0.472 7 N N 0.309 118.786 118.700 -0.371 0.000 2.578 7 N HA 0.462 5.202 4.740 -0.000 0.000 0.282 7 N C -2.421 172.837 175.510 -0.420 0.000 1.119 7 N CA -0.455 52.412 53.050 -0.306 0.000 0.948 7 N CB 1.211 39.586 38.487 -0.186 0.000 1.546 7 N HN 0.659 nan 8.380 nan 0.000 0.525 8 F N 2.437 122.398 119.950 0.018 0.000 2.403 8 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 8 F C 1.223 176.875 175.800 -0.247 0.000 1.119 8 F CA -0.841 57.034 58.000 -0.208 0.000 1.007 8 F CB 1.546 40.267 39.000 -0.465 0.000 1.194 8 F HN 0.427 nan 8.300 nan 0.000 0.443 9 N N 0.942 119.618 118.700 -0.041 0.000 2.392 9 N HA 0.007 4.747 4.740 -0.000 0.000 0.177 9 N C -0.030 175.449 175.510 -0.052 0.000 1.066 9 N CA 0.368 53.409 53.050 -0.015 0.000 0.895 9 N CB 0.508 38.998 38.487 0.006 0.000 0.988 9 N HN 0.588 nan 8.380 nan 0.000 0.457 10 S N -0.867 114.729 115.700 -0.173 0.000 2.588 10 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 10 S C -1.360 173.072 174.600 -0.281 0.000 1.157 10 S CA -0.916 57.222 58.200 -0.103 0.000 0.824 10 S CB 1.156 64.377 63.200 0.036 0.000 1.126 10 S HN -0.053 nan 8.310 nan 0.000 0.464 11 F N 1.386 121.420 119.950 0.141 0.000 2.532 11 F HA 0.777 5.304 4.527 -0.000 0.000 0.321 11 F C 0.463 176.335 175.800 0.120 0.000 1.089 11 F CA -0.396 57.671 58.000 0.112 0.000 0.926 11 F CB 2.578 41.623 39.000 0.076 0.000 1.168 11 F HN 0.856 nan 8.300 nan 0.000 0.459 12 S N 0.452 116.334 115.700 0.302 0.000 2.536 12 S HA 0.549 5.019 4.470 -0.000 0.000 0.287 12 S C -1.036 173.689 174.600 0.209 0.000 1.101 12 S CA -1.147 57.175 58.200 0.202 0.000 0.950 12 S CB 1.445 64.726 63.200 0.135 0.000 1.056 12 S HN 0.627 nan 8.310 nan 0.000 0.481 13 E N 0.821 121.086 120.200 0.108 0.000 2.418 13 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 13 E C 1.214 177.848 176.600 0.057 0.000 1.070 13 E CA 0.245 56.648 56.400 0.005 0.000 0.931 13 E CB 0.043 29.633 29.700 -0.182 0.000 0.954 13 E HN 1.237 nan 8.360 nan 0.000 0.439 14 G N 2.423 111.267 108.800 0.073 0.000 2.253 14 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.251 14 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.251 14 G C 0.220 175.178 174.900 0.096 0.000 0.998 14 G CA 0.241 45.380 45.100 0.066 0.000 0.621 14 G HN 0.715 nan 8.290 nan 0.000 0.524 15 N N 2.029 120.813 118.700 0.141 0.000 2.427 15 N HA 0.228 4.968 4.740 -0.000 0.000 0.269 15 N C -0.372 175.190 175.510 0.087 0.000 1.235 15 N CA -0.703 52.421 53.050 0.122 0.000 0.934 15 N CB 1.004 39.586 38.487 0.158 0.000 1.121 15 N HN 0.163 nan 8.380 nan 0.000 0.480 16 P HA -0.135 nan 4.420 nan 0.000 0.229 16 P C 0.606 177.862 177.300 -0.073 0.000 1.150 16 P CA 0.709 63.806 63.100 -0.005 0.000 0.765 16 P CB 0.132 31.824 31.700 -0.013 0.000 0.783 17 A N -0.842 121.945 122.820 -0.056 0.000 2.167 17 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 17 A C 1.136 178.569 177.584 -0.252 0.000 1.151 17 A CA 0.524 52.464 52.037 -0.161 0.000 0.735 17 A CB -0.557 18.514 19.000 0.118 0.000 0.802 17 A HN 0.205 nan 8.150 nan 0.000 0.467 18 I N 0.031 120.496 120.570 -0.175 0.000 2.499 18 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 18 I C -0.938 175.013 176.117 -0.276 0.000 1.048 18 I CA -0.403 60.727 61.300 -0.283 0.000 1.062 18 I CB 2.159 39.914 38.000 -0.408 0.000 1.238 18 I HN 0.113 nan 8.210 nan 0.000 0.426 19 N N 5.737 124.255 118.700 -0.304 0.000 2.422 19 N HA 0.514 5.253 4.740 -0.000 0.000 0.266 19 N C -1.356 173.985 175.510 -0.281 0.000 1.007 19 N CA -0.520 52.425 53.050 -0.175 0.000 0.941 19 N CB 1.045 39.460 38.487 -0.119 0.000 1.115 19 N HN 0.261 nan 8.380 nan 0.000 0.492 20 F N 1.334 121.252 119.950 -0.053 0.000 2.404 20 F HA 0.362 4.888 4.527 -0.000 0.000 0.339 20 F C 0.553 176.325 175.800 -0.047 0.000 1.105 20 F CA -0.498 57.471 58.000 -0.052 0.000 1.087 20 F CB 1.246 40.214 39.000 -0.053 0.000 1.143 20 F HN 0.189 nan 8.300 nan 0.000 0.491 21 Q N 1.626 121.488 119.800 0.105 0.000 2.305 21 Q HA 0.575 4.915 4.340 -0.000 0.000 0.271 21 Q C 0.228 176.242 176.000 0.023 0.000 1.046 21 Q CA -0.572 55.255 55.803 0.040 0.000 0.798 21 Q CB 2.573 31.308 28.738 -0.005 0.000 1.286 21 Q HN 0.946 nan 8.270 nan 0.000 0.435 22 G N 2.429 111.232 108.800 0.005 0.000 2.525 22 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 22 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 22 G C -0.296 174.601 174.900 -0.004 0.000 1.238 22 G CA -0.089 45.002 45.100 -0.015 0.000 0.926 22 G HN 0.736 nan 8.290 nan 0.000 0.574 23 D N 1.058 121.447 120.400 -0.019 0.000 2.346 23 D HA 0.223 4.862 4.640 -0.000 0.000 0.248 23 D C 1.313 177.612 176.300 -0.000 0.000 1.173 23 D CA 0.526 54.515 54.000 -0.018 0.000 0.878 23 D CB -0.148 40.632 40.800 -0.033 0.000 0.919 23 D HN 0.441 nan 8.370 nan 0.000 0.513 24 V N 0.523 120.461 119.914 0.040 0.000 2.843 24 V HA 0.252 4.372 4.120 -0.000 0.000 0.305 24 V C 0.865 176.985 176.094 0.044 0.000 1.065 24 V CA 0.079 62.437 62.300 0.097 0.000 1.116 24 V CB 1.373 33.369 31.823 0.289 0.000 0.968 24 V HN 0.155 nan 8.190 nan 0.000 0.487 25 T N 2.713 117.292 114.554 0.042 0.000 3.097 25 T HA 0.488 4.838 4.350 -0.000 0.000 0.332 25 T C -1.324 173.386 174.700 0.018 0.000 1.269 25 T CA -0.429 61.655 62.100 -0.026 0.000 1.076 25 T CB 1.572 70.425 68.868 -0.026 0.000 1.209 25 T HN 0.408 nan 8.240 nan 0.000 0.474 26 V N 5.996 125.905 119.914 -0.009 0.000 2.407 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.278 26 V C 0.585 176.704 176.094 0.042 0.000 1.037 26 V CA -0.740 61.594 62.300 0.056 0.000 0.900 26 V CB 1.173 33.043 31.823 0.079 0.000 0.983 26 V HN 0.809 nan 8.190 nan 0.000 0.459 27 L N 3.455 124.717 121.223 0.064 0.000 2.475 27 L HA 0.250 4.590 4.340 -0.000 0.000 0.253 27 L C 1.773 178.678 176.870 0.059 0.000 1.198 27 L CA -0.128 54.743 54.840 0.053 0.000 0.814 27 L CB 0.922 43.015 42.059 0.057 0.000 1.134 27 L HN 0.826 nan 8.230 nan 0.000 0.478 28 S N -0.963 114.765 115.700 0.046 0.000 2.474 28 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 28 S C 1.038 175.672 174.600 0.057 0.000 0.997 28 S CA 1.017 59.244 58.200 0.045 0.000 0.949 28 S CB -0.815 62.405 63.200 0.033 0.000 0.766 28 S HN 0.859 nan 8.310 nan 0.000 0.517 29 N N 0.275 119.015 118.700 0.067 0.000 2.336 29 N HA 0.311 5.051 4.740 -0.000 0.000 0.189 29 N C 1.160 176.731 175.510 0.102 0.000 1.113 29 N CA 0.256 53.350 53.050 0.074 0.000 0.858 29 N CB 0.130 38.657 38.487 0.067 0.000 0.970 29 N HN 0.487 nan 8.380 nan 0.000 0.471 30 G N 0.509 109.385 108.800 0.126 0.000 2.175 30 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 30 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 30 G C -0.623 174.442 174.900 0.276 0.000 0.982 30 G CA -0.340 44.871 45.100 0.186 0.000 0.641 30 G HN 0.514 nan 8.290 nan 0.000 0.527 31 N N -0.200 118.624 118.700 0.206 0.000 2.524 31 N HA 0.573 5.313 4.740 -0.000 0.000 0.283 31 N C -0.024 175.570 175.510 0.140 0.000 1.142 31 N CA -0.527 52.647 53.050 0.205 0.000 0.984 31 N CB 1.136 39.703 38.487 0.134 0.000 1.155 31 N HN 0.195 nan 8.380 nan 0.000 0.467 32 I N 1.690 122.288 120.570 0.048 0.000 2.325 32 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 32 I C 0.234 176.344 176.117 -0.011 0.000 1.019 32 I CA -0.214 61.066 61.300 -0.035 0.000 1.302 32 I CB 1.058 38.890 38.000 -0.281 0.000 1.401 32 I HN 0.403 nan 8.210 nan 0.000 0.485 33 Q N 5.902 125.718 119.800 0.026 0.000 2.303 33 Q HA 0.329 4.668 4.340 -0.000 0.000 0.257 33 Q C 0.275 176.288 176.000 0.022 0.000 0.941 33 Q CA -0.442 55.380 55.803 0.031 0.000 0.931 33 Q CB 1.397 30.155 28.738 0.034 0.000 1.215 33 Q HN 0.747 nan 8.270 nan 0.000 0.437 34 L N 2.206 123.437 121.223 0.013 0.000 2.209 34 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 34 L C 1.081 177.929 176.870 -0.038 0.000 1.094 34 L CA 0.726 55.548 54.840 -0.030 0.000 0.790 34 L CB 0.038 42.037 42.059 -0.099 0.000 0.932 34 L HN 0.678 nan 8.230 nan 0.000 0.447 35 T N -3.756 110.800 114.554 0.004 0.000 2.940 35 T HA 0.296 4.645 4.350 -0.000 0.000 0.288 35 T C -0.380 174.318 174.700 -0.003 0.000 1.045 35 T CA -0.772 61.322 62.100 -0.010 0.000 1.018 35 T CB 2.278 71.149 68.868 0.006 0.000 1.151 35 T HN -0.114 nan 8.240 nan 0.000 0.529 36 N N 0.785 119.467 118.700 -0.029 0.000 2.424 36 N HA 0.229 4.968 4.740 -0.000 0.000 0.271 36 N C 0.293 175.760 175.510 -0.071 0.000 0.985 36 N CA -0.598 52.428 53.050 -0.039 0.000 0.921 36 N CB 1.361 39.825 38.487 -0.039 0.000 1.149 36 N HN 0.430 nan 8.380 nan 0.000 0.492 37 L N 3.157 124.328 121.223 -0.086 0.000 2.376 37 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 37 L C 1.542 178.310 176.870 -0.170 0.000 1.133 37 L CA 0.906 55.644 54.840 -0.170 0.000 0.816 37 L CB -0.546 41.428 42.059 -0.142 0.000 0.933 37 L HN 0.565 nan 8.230 nan 0.000 0.449 38 N N -0.598 118.054 118.700 -0.080 0.000 2.336 38 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 38 N C 0.220 175.711 175.510 -0.031 0.000 1.113 38 N CA 0.273 53.301 53.050 -0.037 0.000 0.858 38 N CB 0.497 38.977 38.487 -0.013 0.000 0.970 38 N HN 0.329 nan 8.380 nan 0.000 0.471 39 K N 0.686 121.055 120.400 -0.050 0.000 2.221 39 K HA 0.392 4.711 4.320 -0.000 0.000 0.258 39 K C -0.449 176.126 176.600 -0.042 0.000 0.944 39 K CA -0.616 55.649 56.287 -0.037 0.000 0.823 39 K CB 2.763 35.240 32.500 -0.038 0.000 1.113 39 K HN -0.272 nan 8.250 nan 0.000 0.431 40 V N 3.068 122.969 119.914 -0.022 0.000 2.686 40 V HA -0.018 4.102 4.120 -0.000 0.000 0.295 40 V C 0.406 176.482 176.094 -0.030 0.000 1.055 40 V CA -0.091 62.198 62.300 -0.018 0.000 1.050 40 V CB 0.342 32.164 31.823 -0.002 0.000 0.984 40 V HN 0.927 nan 8.190 nan 0.000 0.482 41 N N 1.781 120.459 118.700 -0.036 0.000 2.725 41 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 41 N C 0.150 175.628 175.510 -0.054 0.000 1.031 41 N CA 0.547 53.571 53.050 -0.044 0.000 0.720 41 N CB -0.392 38.074 38.487 -0.035 0.000 0.930 41 N HN 0.698 nan 8.380 nan 0.000 0.543 42 S N 0.163 115.826 115.700 -0.061 0.000 2.564 42 S HA 0.495 4.964 4.470 -0.000 0.000 0.278 42 S C 0.031 174.579 174.600 -0.086 0.000 1.333 42 S CA -0.329 57.831 58.200 -0.067 0.000 1.048 42 S CB 0.851 64.012 63.200 -0.065 0.000 0.900 42 S HN 0.190 nan 8.310 nan 0.000 0.505 43 V N 3.109 122.970 119.914 -0.088 0.000 2.808 43 V HA 0.812 4.932 4.120 -0.000 0.000 0.308 43 V C 0.355 176.390 176.094 -0.098 0.000 1.099 43 V CA -0.388 61.843 62.300 -0.115 0.000 0.920 43 V CB 2.040 33.788 31.823 -0.124 0.000 1.014 43 V HN 1.047 nan 8.190 nan 0.000 0.425 44 G N 3.557 112.288 108.800 -0.115 0.000 2.719 44 G HA2 0.809 4.768 3.960 -0.000 0.000 0.298 44 G HA3 0.809 4.768 3.960 -0.000 0.000 0.298 44 G C -1.495 173.352 174.900 -0.087 0.000 1.411 44 G CA -0.795 44.260 45.100 -0.075 0.000 0.991 44 G HN 0.581 nan 8.290 nan 0.000 0.509 45 R N 0.183 120.654 120.500 -0.049 0.000 2.626 45 R HA 0.676 5.016 4.340 -0.000 0.000 0.274 45 R C -1.896 174.379 176.300 -0.042 0.000 1.031 45 R CA -0.893 55.191 56.100 -0.027 0.000 0.898 45 R CB 2.815 33.101 30.300 -0.024 0.000 1.222 45 R HN 0.436 nan 8.270 nan 0.000 0.455 46 V N 4.572 124.452 119.914 -0.056 0.000 2.531 46 V HA 0.574 4.694 4.120 -0.000 0.000 0.301 46 V C -1.038 174.964 176.094 -0.154 0.000 1.034 46 V CA -0.649 61.527 62.300 -0.207 0.000 0.865 46 V CB 1.747 33.398 31.823 -0.286 0.000 0.995 46 V HN 0.550 nan 8.190 nan 0.000 0.424 47 L N 5.460 126.574 121.223 -0.181 0.000 2.354 47 L HA 0.518 4.858 4.340 -0.000 0.000 0.264 47 L C -1.232 175.623 176.870 -0.024 0.000 1.008 47 L CA -1.006 53.763 54.840 -0.119 0.000 0.819 47 L CB 2.247 44.228 42.059 -0.131 0.000 1.339 47 L HN 0.684 nan 8.230 nan 0.000 0.420 48 Y N 1.229 121.501 120.300 -0.048 0.000 2.393 48 Y HA 0.246 4.796 4.550 -0.000 0.000 0.338 48 Y C 0.977 176.788 175.900 -0.148 0.000 1.029 48 Y CA -0.025 58.000 58.100 -0.125 0.000 1.239 48 Y CB 1.549 39.879 38.460 -0.216 0.000 1.170 48 Y HN 0.735 nan 8.280 nan 0.000 0.515 49 A N 6.800 129.295 122.820 -0.541 0.000 1.884 49 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 49 A C 1.426 178.780 177.584 -0.384 0.000 1.197 49 A CA 1.548 53.334 52.037 -0.418 0.000 0.637 49 A CB -0.629 18.150 19.000 -0.368 0.000 0.827 49 A HN 0.814 nan 8.150 nan 0.000 0.450 50 M N 2.223 121.467 119.600 -0.593 0.000 2.251 50 M HA 0.181 4.661 4.480 -0.000 0.000 0.346 50 M C -2.323 173.953 176.300 -0.041 0.000 1.499 50 M CA -2.060 53.080 55.300 -0.267 0.000 1.128 50 M CB 0.662 33.133 32.600 -0.215 0.000 1.809 50 M HN 0.102 nan 8.290 nan 0.000 0.464 51 P HA 0.079 nan 4.420 nan 0.000 0.269 51 P C -1.135 176.218 177.300 0.089 0.000 1.215 51 P CA -0.250 62.861 63.100 0.018 0.000 0.780 51 P CB 0.722 32.400 31.700 -0.036 0.000 0.898 52 V N 3.539 123.530 119.914 0.129 0.000 2.513 52 V HA 0.339 4.458 4.120 -0.000 0.000 0.299 52 V C 0.914 177.090 176.094 0.137 0.000 1.035 52 V CA -0.773 61.642 62.300 0.191 0.000 0.889 52 V CB 1.489 33.519 31.823 0.346 0.000 0.988 52 V HN 0.500 nan 8.190 nan 0.000 0.440 53 R N 4.186 124.757 120.500 0.119 0.000 2.308 53 R HA 0.305 4.645 4.340 -0.000 0.000 0.325 53 R C 1.049 177.436 176.300 0.145 0.000 1.161 53 R CA -0.207 55.931 56.100 0.064 0.000 1.022 53 R CB 0.206 30.524 30.300 0.031 0.000 1.091 53 R HN 0.875 nan 8.270 nan 0.000 0.497 54 I N 2.602 123.279 120.570 0.180 0.000 3.251 54 I HA 0.229 4.399 4.170 -0.000 0.000 0.277 54 I C 0.107 176.485 176.117 0.436 0.000 1.268 54 I CA -0.211 61.286 61.300 0.328 0.000 1.449 54 I CB -0.103 38.115 38.000 0.364 0.000 1.083 54 I HN 0.414 nan 8.210 nan 0.000 0.464 55 W N 0.446 121.813 121.300 0.111 0.000 2.923 55 W HA 0.683 5.343 4.660 -0.001 0.000 0.373 55 W C -1.684 174.878 176.519 0.073 0.000 1.205 55 W CA -1.120 56.283 57.345 0.098 0.000 1.180 55 W CB 0.723 30.241 29.460 0.096 0.000 1.477 55 W HN -0.193 nan 8.180 nan 0.000 0.581 56 S N 0.342 116.223 115.700 0.302 0.000 2.614 56 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 56 S C 0.492 175.239 174.600 0.245 0.000 1.161 56 S CA 0.220 58.457 58.200 0.062 0.000 0.969 56 S CB 1.356 64.600 63.200 0.073 0.000 1.059 56 S HN 0.723 nan 8.310 nan 0.000 0.482 57 S N 3.791 119.551 115.700 0.099 0.000 2.481 57 S HA 0.055 4.524 4.470 -0.000 0.000 0.231 57 S C 1.895 176.583 174.600 0.145 0.000 0.996 57 S CA 0.627 58.971 58.200 0.240 0.000 0.942 57 S CB -0.420 62.876 63.200 0.159 0.000 0.768 57 S HN 0.975 nan 8.310 nan 0.000 0.520 58 A N 2.376 125.248 122.820 0.087 0.000 1.872 58 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 58 A C 2.518 180.150 177.584 0.079 0.000 1.187 58 A CA 1.919 53.996 52.037 0.066 0.000 0.614 58 A CB -1.223 17.801 19.000 0.039 0.000 0.826 58 A HN 0.708 nan 8.150 nan 0.000 0.442 59 T N -5.533 109.080 114.554 0.099 0.000 3.034 59 T HA 0.423 4.773 4.350 -0.000 0.000 0.248 59 T C 1.520 176.290 174.700 0.116 0.000 1.040 59 T CA 1.187 63.343 62.100 0.095 0.000 1.107 59 T CB 0.231 69.153 68.868 0.090 0.000 0.932 59 T HN 1.700 nan 8.240 nan 0.000 0.474 60 G N 1.658 110.563 108.800 0.175 0.000 2.175 60 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 60 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 60 G C -0.158 174.843 174.900 0.169 0.000 0.982 60 G CA -0.132 45.076 45.100 0.179 0.000 0.641 60 G HN 0.682 nan 8.290 nan 0.000 0.527 61 N N -0.207 118.603 118.700 0.183 0.000 2.530 61 N HA 0.472 5.212 4.740 -0.000 0.000 0.273 61 N C -0.092 175.567 175.510 0.250 0.000 1.173 61 N CA -0.154 52.998 53.050 0.170 0.000 0.967 61 N CB 1.671 40.242 38.487 0.141 0.000 1.109 61 N HN 0.104 nan 8.380 nan 0.000 0.453 62 V N 1.044 121.088 119.914 0.216 0.000 2.667 62 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 62 V C 0.228 176.490 176.094 0.281 0.000 1.048 62 V CA -0.903 61.571 62.300 0.290 0.000 0.928 62 V CB 1.552 33.518 31.823 0.239 0.000 1.004 62 V HN 0.756 nan 8.190 nan 0.000 0.444 63 A N 2.633 125.664 122.820 0.351 0.000 2.286 63 A HA 0.767 5.087 4.320 -0.000 0.000 0.286 63 A C 0.202 178.031 177.584 0.409 0.000 1.097 63 A CA -0.263 51.969 52.037 0.327 0.000 0.821 63 A CB 0.735 19.936 19.000 0.335 0.000 1.076 63 A HN 0.744 nan 8.150 nan 0.000 0.490 64 S N -0.448 115.420 115.700 0.280 0.000 2.537 64 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 64 S C -0.870 173.867 174.600 0.228 0.000 1.092 64 S CA -0.291 58.028 58.200 0.198 0.000 1.048 64 S CB 0.851 64.056 63.200 0.007 0.000 1.053 64 S HN 0.797 nan 8.310 nan 0.000 0.501 65 F N 0.859 120.864 119.950 0.092 0.000 2.643 65 F HA 0.891 5.418 4.527 -0.000 0.000 0.314 65 F C -1.666 174.033 175.800 -0.168 0.000 1.096 65 F CA -1.433 56.479 58.000 -0.147 0.000 0.953 65 F CB 0.975 39.801 39.000 -0.290 0.000 1.345 65 F HN 0.400 nan 8.300 nan 0.000 0.468 66 L N 1.764 122.896 121.223 -0.151 0.000 2.436 66 L HA 0.830 5.170 4.340 -0.000 0.000 0.268 66 L C -1.029 175.734 176.870 -0.177 0.000 0.974 66 L CA 0.084 54.835 54.840 -0.148 0.000 0.826 66 L CB 2.039 44.004 42.059 -0.157 0.000 1.291 66 L HN 1.070 nan 8.230 nan 0.000 0.406 67 T N 2.560 117.109 114.554 -0.008 0.000 2.932 67 T HA 0.847 5.196 4.350 -0.000 0.000 0.318 67 T C -1.484 173.305 174.700 0.149 0.000 1.265 67 T CA 0.082 62.240 62.100 0.096 0.000 1.036 67 T CB 1.160 70.236 68.868 0.345 0.000 1.209 67 T HN 0.926 nan 8.240 nan 0.000 0.484 68 S N 2.638 118.476 115.700 0.230 0.000 2.564 68 S HA 0.973 5.443 4.470 -0.000 0.000 0.274 68 S C -1.233 173.591 174.600 0.374 0.000 1.124 68 S CA -0.884 57.365 58.200 0.081 0.000 0.869 68 S CB 1.583 64.773 63.200 -0.017 0.000 1.105 68 S HN 1.022 nan 8.310 nan 0.000 0.472 69 F N -1.712 118.352 119.950 0.190 0.000 2.773 69 F HA 0.861 5.388 4.527 -0.000 0.000 0.314 69 F C -0.947 174.891 175.800 0.063 0.000 1.160 69 F CA -0.903 57.232 58.000 0.224 0.000 0.920 69 F CB 0.993 40.157 39.000 0.275 0.000 1.323 69 F HN 0.807 nan 8.300 nan 0.000 0.457 70 S N 0.824 116.690 115.700 0.277 0.000 2.536 70 S HA 0.899 5.369 4.470 -0.000 0.000 0.287 70 S C -1.235 173.456 174.600 0.151 0.000 1.101 70 S CA -0.620 57.606 58.200 0.045 0.000 0.950 70 S CB 2.021 65.215 63.200 -0.011 0.000 1.056 70 S HN 1.216 nan 8.310 nan 0.000 0.481 71 F N -0.699 119.263 119.950 0.021 0.000 2.764 71 F HA 0.901 5.428 4.527 -0.000 0.000 0.347 71 F C -0.614 175.196 175.800 0.017 0.000 1.151 71 F CA -1.112 56.884 58.000 -0.006 0.000 1.021 71 F CB 1.197 40.167 39.000 -0.050 0.000 1.438 71 F HN 0.766 nan 8.300 nan 0.000 0.516 72 E N 1.321 121.777 120.200 0.426 0.000 2.307 72 E HA 0.414 4.764 4.350 -0.000 0.000 0.280 72 E C -2.050 174.697 176.600 0.245 0.000 0.900 72 E CA -0.689 55.873 56.400 0.271 0.000 0.790 72 E CB 1.763 31.541 29.700 0.130 0.000 1.261 72 E HN 0.806 nan 8.360 nan 0.000 0.405 73 M N 3.946 123.686 119.600 0.233 0.000 2.227 73 M HA 0.403 4.883 4.480 -0.000 0.000 0.335 73 M C -0.659 175.661 176.300 0.032 0.000 1.053 73 M CA -0.556 54.794 55.300 0.083 0.000 0.973 73 M CB 1.883 34.555 32.600 0.120 0.000 1.623 73 M HN 0.253 nan 8.290 nan 0.000 0.434 74 K N 2.016 122.400 120.400 -0.028 0.000 2.371 74 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 74 K C -1.372 175.211 176.600 -0.028 0.000 0.934 74 K CA -0.757 55.522 56.287 -0.012 0.000 0.798 74 K CB 1.662 34.164 32.500 0.004 0.000 1.204 74 K HN 0.505 nan 8.250 nan 0.000 0.427 75 D N 3.253 123.652 120.400 -0.002 0.000 2.362 75 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 75 D C 0.125 176.445 176.300 0.033 0.000 1.132 75 D CA 0.098 54.108 54.000 0.016 0.000 0.907 75 D CB 0.690 41.506 40.800 0.028 0.000 1.195 75 D HN 0.489 nan 8.370 nan 0.000 0.429 76 I N -2.690 117.921 120.570 0.069 0.000 2.689 76 I HA 0.461 4.631 4.170 -0.000 0.000 0.299 76 I C -0.098 176.110 176.117 0.153 0.000 1.059 76 I CA -1.320 60.044 61.300 0.106 0.000 1.055 76 I CB 1.934 40.003 38.000 0.115 0.000 1.243 76 I HN -0.095 nan 8.210 nan 0.000 0.425 77 K N 3.471 123.941 120.400 0.116 0.000 2.484 77 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 77 K C -0.153 176.453 176.600 0.011 0.000 1.013 77 K CA 1.012 57.336 56.287 0.062 0.000 1.029 77 K CB 0.127 32.648 32.500 0.035 0.000 0.902 77 K HN 0.878 nan 8.250 nan 0.000 0.481 78 D N 0.433 120.788 120.400 -0.074 0.000 2.792 78 D HA -0.235 4.405 4.640 -0.000 0.000 0.192 78 D C -0.633 175.451 176.300 -0.360 0.000 1.007 78 D CA 1.430 55.284 54.000 -0.244 0.000 1.020 78 D CB -1.239 39.334 40.800 -0.378 0.000 1.089 78 D HN 0.413 nan 8.370 nan 0.000 0.438 79 Y N 0.826 121.133 120.300 0.012 0.000 2.446 79 Y HA 0.451 5.000 4.550 -0.001 0.000 0.338 79 Y C 0.686 176.601 175.900 0.025 0.000 1.055 79 Y CA -1.054 57.053 58.100 0.013 0.000 1.101 79 Y CB 1.058 39.522 38.460 0.007 0.000 1.221 79 Y HN -0.345 nan 8.280 nan 0.000 0.460 80 D N 3.571 124.092 120.400 0.202 0.000 2.351 80 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 80 D C -2.569 173.827 176.300 0.159 0.000 1.137 80 D CA -1.699 52.400 54.000 0.165 0.000 0.879 80 D CB 0.879 41.786 40.800 0.179 0.000 1.181 80 D HN 0.133 nan 8.370 nan 0.000 0.448 81 P HA 0.294 nan 4.420 nan 0.000 0.269 81 P C -1.186 176.220 177.300 0.178 0.000 1.263 81 P CA 0.158 63.329 63.100 0.119 0.000 0.813 81 P CB 0.609 32.367 31.700 0.097 0.000 0.868 82 A N 3.184 126.085 122.820 0.135 0.000 2.612 82 A HA 0.466 4.786 4.320 -0.000 0.000 0.293 82 A C -0.403 177.285 177.584 0.173 0.000 1.075 82 A CA -0.441 51.692 52.037 0.160 0.000 0.680 82 A CB 0.999 19.998 19.000 -0.002 0.000 1.279 82 A HN 0.300 nan 8.150 nan 0.000 0.411 83 D N -0.371 120.156 120.400 0.212 0.000 2.433 83 D HA 0.452 5.092 4.640 -0.000 0.000 0.211 83 D C 0.703 177.134 176.300 0.218 0.000 1.114 83 D CA 1.571 55.680 54.000 0.181 0.000 0.837 83 D CB 0.914 41.761 40.800 0.079 0.000 0.984 83 D HN 1.445 nan 8.370 nan 0.000 0.505 84 G N -0.010 108.991 108.800 0.334 0.000 2.462 84 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.685 84 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.685 84 G C -1.019 173.927 174.900 0.077 0.000 1.295 84 G CA -0.908 44.351 45.100 0.266 0.000 0.941 84 G HN 0.067 nan 8.290 nan 0.000 0.554 85 I N 0.001 120.608 120.570 0.061 0.000 2.910 85 I HA 0.831 5.000 4.170 -0.000 0.000 0.310 85 I C 0.060 176.244 176.117 0.111 0.000 1.043 85 I CA -1.157 60.129 61.300 -0.024 0.000 1.053 85 I CB 2.186 40.079 38.000 -0.178 0.000 1.242 85 I HN 0.758 nan 8.210 nan 0.000 0.452 86 I N 2.995 123.638 120.570 0.123 0.000 2.644 86 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 86 I C -1.844 174.445 176.117 0.286 0.000 1.180 86 I CA -0.553 60.854 61.300 0.179 0.000 1.040 86 I CB 2.087 40.088 38.000 0.000 0.000 1.255 86 I HN 0.481 nan 8.210 nan 0.000 0.422 87 F N 9.643 129.721 119.950 0.213 0.000 2.391 87 F HA 0.646 5.173 4.527 -0.000 0.000 0.359 87 F C -1.221 174.641 175.800 0.104 0.000 1.122 87 F CA -0.758 57.225 58.000 -0.029 0.000 1.120 87 F CB 0.712 39.735 39.000 0.039 0.000 1.142 87 F HN 0.348 nan 8.300 nan 0.000 0.483 88 F N 5.533 124.982 119.950 -0.834 0.000 2.611 88 F HA 0.844 5.371 4.527 -0.000 0.000 0.324 88 F C -1.661 173.716 175.800 -0.704 0.000 1.061 88 F CA -1.526 56.143 58.000 -0.552 0.000 0.954 88 F CB 1.398 40.221 39.000 -0.295 0.000 1.301 88 F HN 0.195 nan 8.300 nan 0.000 0.482 89 I N 2.178 122.465 120.570 -0.472 0.000 2.466 89 I HA 0.767 4.937 4.170 -0.000 0.000 0.289 89 I C -0.556 175.386 176.117 -0.292 0.000 1.026 89 I CA -0.905 59.968 61.300 -0.710 0.000 1.078 89 I CB 1.542 39.144 38.000 -0.664 0.000 1.249 89 I HN 0.988 nan 8.210 nan 0.000 0.429 90 A N 6.956 129.572 122.820 -0.340 0.000 2.530 90 A HA 0.925 5.245 4.320 -0.000 0.000 0.288 90 A C -2.933 174.512 177.584 -0.231 0.000 1.172 90 A CA -1.839 50.117 52.037 -0.134 0.000 0.733 90 A CB 1.625 20.694 19.000 0.114 0.000 1.320 90 A HN 0.381 nan 8.150 nan 0.000 0.419 91 P HA 0.102 nan 4.420 nan 0.000 0.269 91 P C 0.361 177.562 177.300 -0.165 0.000 1.215 91 P CA 0.270 63.226 63.100 -0.240 0.000 0.780 91 P CB 0.437 31.950 31.700 -0.312 0.000 0.898 92 E N 1.408 121.525 120.200 -0.139 0.000 2.267 92 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 92 E C 0.517 177.063 176.600 -0.089 0.000 0.998 92 E CA 1.765 58.098 56.400 -0.112 0.000 0.830 92 E CB -0.717 28.926 29.700 -0.095 0.000 0.751 92 E HN 0.542 nan 8.360 nan 0.000 0.491 93 D N 0.416 120.767 120.400 -0.081 0.000 2.340 93 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 93 D C 0.552 176.821 176.300 -0.052 0.000 1.039 93 D CA 0.116 54.081 54.000 -0.059 0.000 0.866 93 D CB 0.098 40.869 40.800 -0.048 0.000 0.913 93 D HN -0.015 nan 8.370 nan 0.000 0.523 94 T N 0.231 114.751 114.554 -0.057 0.000 2.939 94 T HA -0.019 4.331 4.350 -0.000 0.000 0.312 94 T C -0.331 174.353 174.700 -0.027 0.000 1.064 94 T CA 0.346 62.426 62.100 -0.033 0.000 1.136 94 T CB 0.380 69.251 68.868 0.005 0.000 1.035 94 T HN 0.126 nan 8.240 nan 0.000 0.538 95 Q N 2.597 122.374 119.800 -0.040 0.000 2.511 95 Q HA 0.403 4.743 4.340 -0.000 0.000 0.289 95 Q C -0.378 175.572 176.000 -0.083 0.000 1.021 95 Q CA -0.783 54.990 55.803 -0.049 0.000 0.785 95 Q CB 1.821 30.534 28.738 -0.041 0.000 1.472 95 Q HN 0.745 nan 8.270 nan 0.000 0.411 96 I N 2.988 123.503 120.570 -0.091 0.000 2.662 96 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 96 I C -1.825 174.231 176.117 -0.103 0.000 1.161 96 I CA -1.209 60.017 61.300 -0.124 0.000 1.415 96 I CB -0.042 37.894 38.000 -0.107 0.000 1.385 96 I HN 0.179 nan 8.210 nan 0.000 0.552 97 P HA -0.070 nan 4.420 nan 0.000 0.263 97 P C -0.396 176.866 177.300 -0.063 0.000 1.168 97 P CA 0.004 63.053 63.100 -0.085 0.000 0.759 97 P CB 0.468 32.108 31.700 -0.100 0.000 0.782 98 A N 3.650 126.444 122.820 -0.043 0.000 2.522 98 A HA 0.426 4.746 4.320 -0.000 0.000 0.256 98 A C 1.369 178.935 177.584 -0.030 0.000 1.086 98 A CA 0.515 52.532 52.037 -0.033 0.000 0.763 98 A CB -1.159 17.828 19.000 -0.023 0.000 1.024 98 A HN 0.921 nan 8.150 nan 0.000 0.502 99 G N 2.081 110.863 108.800 -0.030 0.000 2.256 99 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.272 99 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.272 99 G C 0.364 175.246 174.900 -0.030 0.000 1.076 99 G CA 0.466 45.551 45.100 -0.025 0.000 0.882 99 G HN 1.670 nan 8.290 nan 0.000 0.497 100 S N -0.336 115.338 115.700 -0.045 0.000 2.481 100 S HA 0.346 4.816 4.470 -0.000 0.000 0.282 100 S C 1.953 176.526 174.600 -0.045 0.000 1.243 100 S CA -0.006 58.160 58.200 -0.057 0.000 1.078 100 S CB -0.168 62.982 63.200 -0.084 0.000 0.916 100 S HN 1.054 nan 8.310 nan 0.000 0.495 101 I N 3.425 123.976 120.570 -0.030 0.000 3.444 101 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 101 I C 1.278 177.378 176.117 -0.027 0.000 1.302 101 I CA 0.114 61.403 61.300 -0.018 0.000 1.368 101 I CB -1.298 36.707 38.000 0.008 0.000 1.048 101 I HN 0.803 nan 8.210 nan 0.000 0.487 102 G N 1.615 110.385 108.800 -0.050 0.000 2.550 102 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.277 102 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.277 102 G C 0.679 175.554 174.900 -0.041 0.000 1.190 102 G CA 0.262 45.322 45.100 -0.066 0.000 0.971 102 G HN 1.465 nan 8.290 nan 0.000 0.559 103 G N -1.155 107.620 108.800 -0.041 0.000 2.596 103 G HA2 0.164 4.124 3.960 -0.000 0.000 0.295 103 G HA3 0.164 4.124 3.960 -0.000 0.000 0.295 103 G C 1.895 176.819 174.900 0.041 0.000 1.240 103 G CA 2.143 47.234 45.100 -0.015 0.000 0.985 103 G HN 2.498 nan 8.290 nan 0.000 0.555 104 G N -0.403 108.499 108.800 0.171 0.000 2.653 104 G HA2 0.201 4.161 3.960 -0.000 0.000 0.212 104 G HA3 0.201 4.161 3.960 -0.000 0.000 0.212 104 G C 1.706 176.648 174.900 0.069 0.000 1.138 104 G CA 2.189 47.464 45.100 0.291 0.000 0.782 104 G HN 1.861 nan 8.290 nan 0.000 0.535 105 T N -1.755 112.780 114.554 -0.032 0.000 3.088 105 T HA 0.172 4.522 4.350 -0.000 0.000 0.259 105 T C 1.595 176.142 174.700 -0.256 0.000 1.122 105 T CA 0.305 62.275 62.100 -0.216 0.000 1.095 105 T CB -0.162 68.615 68.868 -0.152 0.000 0.930 105 T HN 0.368 nan 8.240 nan 0.000 0.508 106 L N 0.371 121.482 121.223 -0.187 0.000 4.367 106 L HA -0.244 4.096 4.340 -0.000 0.000 0.424 106 L C 1.455 178.130 176.870 -0.325 0.000 1.152 106 L CA 0.556 55.258 54.840 -0.230 0.000 0.974 106 L CB -2.224 39.699 42.059 -0.226 0.000 2.012 106 L HN 0.695 nan 8.230 nan 0.000 0.922 107 G N -0.856 107.760 108.800 -0.306 0.000 2.143 107 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 107 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 107 G C 0.389 175.002 174.900 -0.477 0.000 0.991 107 G CA 0.529 45.429 45.100 -0.334 0.000 0.689 107 G HN 1.194 nan 8.290 nan 0.000 0.522 108 V N -2.739 116.824 119.914 -0.584 0.000 3.276 108 V HA 0.749 4.869 4.120 -0.000 0.000 0.319 108 V C 0.384 176.094 176.094 -0.640 0.000 1.476 108 V CA 0.972 62.792 62.300 -0.801 0.000 1.097 108 V CB 0.079 31.072 31.823 -1.383 0.000 0.988 108 V HN 1.633 nan 8.190 nan 0.000 0.473 109 S N -0.019 115.450 115.700 -0.385 0.000 2.638 109 S HA 0.683 5.153 4.470 -0.000 0.000 0.274 109 S C -0.912 173.611 174.600 -0.128 0.000 1.157 109 S CA -0.138 57.941 58.200 -0.202 0.000 0.826 109 S CB 2.191 65.288 63.200 -0.170 0.000 1.139 109 S HN 0.510 nan 8.310 nan 0.000 0.474 110 D N 0.309 120.675 120.400 -0.057 0.000 2.440 110 D HA 0.284 4.924 4.640 -0.000 0.000 0.269 110 D C 1.102 177.409 176.300 0.012 0.000 1.249 110 D CA -0.234 53.753 54.000 -0.022 0.000 1.055 110 D CB -0.815 39.987 40.800 0.003 0.000 1.104 110 D HN 0.456 nan 8.370 nan 0.000 0.561 111 T N -0.827 113.757 114.554 0.051 0.000 2.929 111 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 111 T C 1.205 176.028 174.700 0.206 0.000 1.085 111 T CA 0.872 63.041 62.100 0.116 0.000 1.125 111 T CB -0.059 68.854 68.868 0.075 0.000 0.874 111 T HN 0.298 nan 8.240 nan 0.000 0.494 112 K N 0.383 120.872 120.400 0.148 0.000 2.444 112 K HA 0.274 4.594 4.320 -0.000 0.000 0.193 112 K C 1.657 178.372 176.600 0.192 0.000 1.024 112 K CA 0.476 56.878 56.287 0.191 0.000 1.077 112 K CB -0.113 32.448 32.500 0.102 0.000 0.833 112 K HN 0.431 nan 8.250 nan 0.000 0.517 113 G N 0.904 109.705 108.800 0.002 0.000 2.159 113 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 113 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 113 G C 0.287 175.133 174.900 -0.090 0.000 0.977 113 G CA 0.352 45.253 45.100 -0.332 0.000 0.652 113 G HN 0.561 nan 8.290 nan 0.000 0.531 114 A N -0.482 122.341 122.820 0.005 0.000 2.293 114 A HA 1.009 5.329 4.320 -0.000 0.000 0.302 114 A C 0.780 178.433 177.584 0.115 0.000 1.119 114 A CA 0.696 52.766 52.037 0.055 0.000 0.823 114 A CB 1.538 20.556 19.000 0.030 0.000 1.097 114 A HN 2.012 nan 8.150 nan 0.000 0.491 115 G N -0.881 108.040 108.800 0.201 0.000 2.554 115 G HA2 0.472 4.432 3.960 -0.000 0.000 0.306 115 G HA3 0.472 4.432 3.960 -0.000 0.000 0.306 115 G C -1.458 173.617 174.900 0.293 0.000 1.320 115 G CA -0.533 44.747 45.100 0.300 0.000 0.800 115 G HN 0.987 nan 8.290 nan 0.000 0.481 116 H N -0.149 119.072 119.070 0.251 0.000 2.530 116 H HA 0.611 5.167 4.556 -0.000 0.000 0.246 116 H C -0.782 174.677 175.328 0.218 0.000 1.346 116 H CA -0.941 55.177 56.048 0.117 0.000 1.424 116 H CB 0.032 29.831 29.762 0.062 0.000 1.445 116 H HN 0.516 nan 8.280 nan 0.000 0.511 117 F N 1.131 121.169 119.950 0.147 0.000 2.817 117 F HA 0.624 5.151 4.527 -0.000 0.000 0.317 117 F C -2.339 173.486 175.800 0.042 0.000 1.168 117 F CA -1.100 56.935 58.000 0.058 0.000 0.911 117 F CB 1.000 40.016 39.000 0.028 0.000 1.337 117 F HN -0.043 nan 8.300 nan 0.000 0.464 118 V N 0.923 120.848 119.914 0.019 0.000 2.623 118 V HA 0.907 5.026 4.120 -0.000 0.000 0.304 118 V C -0.256 175.932 176.094 0.157 0.000 1.054 118 V CA 0.068 62.339 62.300 -0.050 0.000 0.882 118 V CB 1.324 33.123 31.823 -0.041 0.000 1.002 118 V HN 1.365 nan 8.190 nan 0.000 0.424 119 G N 2.748 111.669 108.800 0.202 0.000 2.608 119 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 119 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 119 G C -2.029 173.000 174.900 0.215 0.000 1.425 119 G CA -0.515 44.733 45.100 0.247 0.000 0.787 119 G HN 0.521 nan 8.290 nan 0.000 0.484 120 V N 1.162 121.223 119.914 0.246 0.000 2.409 120 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 120 V C -0.057 175.982 176.094 -0.091 0.000 1.020 120 V CA -0.652 61.705 62.300 0.094 0.000 0.848 120 V CB 1.017 32.975 31.823 0.226 0.000 0.990 120 V HN 0.921 nan 8.190 nan 0.000 0.430 121 E N 4.018 124.059 120.200 -0.265 0.000 2.202 121 E HA 0.643 4.992 4.350 -0.000 0.000 0.272 121 E C -1.546 174.632 176.600 -0.704 0.000 0.951 121 E CA -0.733 55.482 56.400 -0.308 0.000 0.813 121 E CB 1.788 31.412 29.700 -0.127 0.000 1.151 121 E HN 0.436 nan 8.360 nan 0.000 0.398 122 F N 1.463 121.344 119.950 -0.116 0.000 2.453 122 F HA 0.206 4.733 4.527 -0.001 0.000 0.358 122 F C -0.188 175.594 175.800 -0.030 0.000 1.129 122 F CA -0.940 56.923 58.000 -0.229 0.000 1.200 122 F CB 0.979 39.782 39.000 -0.327 0.000 1.431 122 F HN 0.433 nan 8.300 nan 0.000 0.503 123 D N 1.640 121.999 120.400 -0.068 0.000 2.339 123 D HA 0.070 4.710 4.640 -0.000 0.000 0.256 123 D C 1.082 177.443 176.300 0.103 0.000 1.214 123 D CA 0.308 54.243 54.000 -0.110 0.000 0.877 123 D CB 1.280 41.687 40.800 -0.656 0.000 1.111 123 D HN 0.524 nan 8.370 nan 0.000 0.478 124 T N 1.085 115.778 114.554 0.232 0.000 3.134 124 T HA 0.151 4.500 4.350 -0.000 0.000 0.260 124 T C 0.040 174.906 174.700 0.277 0.000 1.027 124 T CA -0.419 61.840 62.100 0.265 0.000 0.913 124 T CB -0.264 68.761 68.868 0.262 0.000 1.046 124 T HN 0.339 nan 8.240 nan 0.000 0.553 125 Y N 0.845 121.239 120.300 0.156 0.000 2.441 125 Y HA 0.565 5.114 4.550 -0.000 0.000 0.334 125 Y C -0.758 175.256 175.900 0.190 0.000 1.061 125 Y CA -1.121 57.070 58.100 0.152 0.000 1.032 125 Y CB 2.153 40.688 38.460 0.125 0.000 1.266 125 Y HN 0.047 nan 8.280 nan 0.000 0.441 126 S N 4.447 119.892 115.700 -0.426 0.000 2.448 126 S HA 0.343 4.812 4.470 -0.000 0.000 0.279 126 S C -1.005 173.550 174.600 -0.075 0.000 1.195 126 S CA -0.378 57.732 58.200 -0.150 0.000 1.051 126 S CB -0.452 62.645 63.200 -0.171 0.000 0.948 126 S HN 0.706 nan 8.310 nan 0.000 0.493 127 N N 2.812 121.617 118.700 0.175 0.000 2.558 127 N HA 0.202 4.941 4.740 -0.000 0.000 0.242 127 N C 0.776 176.309 175.510 0.038 0.000 0.979 127 N CA -0.503 52.649 53.050 0.170 0.000 0.931 127 N CB 1.573 40.214 38.487 0.256 0.000 1.122 127 N HN 0.530 nan 8.380 nan 0.000 0.508 128 S N 1.116 116.809 115.700 -0.012 0.000 2.442 128 S HA -0.222 4.248 4.470 -0.000 0.000 0.236 128 S C 1.631 176.183 174.600 -0.079 0.000 1.007 128 S CA 0.692 58.873 58.200 -0.032 0.000 0.965 128 S CB -0.188 62.995 63.200 -0.028 0.000 0.773 128 S HN 0.717 nan 8.310 nan 0.000 0.504 129 E N 1.436 121.510 120.200 -0.209 0.000 2.204 129 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 129 E C 0.602 177.040 176.600 -0.270 0.000 0.990 129 E CA 1.032 57.235 56.400 -0.328 0.000 0.821 129 E CB -0.581 28.782 29.700 -0.562 0.000 0.750 129 E HN 0.838 nan 8.360 nan 0.000 0.477 130 Y N 1.156 121.493 120.300 0.063 0.000 2.658 130 Y HA 0.265 4.815 4.550 -0.000 0.000 0.276 130 Y C -0.056 175.878 175.900 0.058 0.000 1.167 130 Y CA -0.761 57.377 58.100 0.064 0.000 1.230 130 Y CB 0.073 38.584 38.460 0.085 0.000 1.144 130 Y HN -0.133 nan 8.280 nan 0.000 0.529 131 N N 1.894 120.670 118.700 0.126 0.000 2.714 131 N HA -0.196 4.544 4.740 -0.000 0.000 0.253 131 N C -1.309 174.242 175.510 0.068 0.000 1.024 131 N CA 0.870 53.965 53.050 0.074 0.000 0.726 131 N CB -0.786 37.739 38.487 0.063 0.000 0.908 131 N HN 0.428 nan 8.380 nan 0.000 0.542 132 D N 0.729 121.175 120.400 0.076 0.000 2.256 132 D HA 0.349 4.988 4.640 -0.000 0.000 0.250 132 D C -1.943 174.296 176.300 -0.102 0.000 1.093 132 D CA -1.316 52.711 54.000 0.044 0.000 0.882 132 D CB 0.891 41.798 40.800 0.178 0.000 1.185 132 D HN 0.096 nan 8.370 nan 0.000 0.437 133 P HA 0.095 nan 4.420 nan 0.000 0.270 133 P C -1.856 175.352 177.300 -0.154 0.000 1.223 133 P CA -0.903 62.040 63.100 -0.261 0.000 0.785 133 P CB 0.317 31.767 31.700 -0.417 0.000 0.923 134 P HA -0.053 nan 4.420 nan 0.000 0.239 134 P C -0.081 177.213 177.300 -0.010 0.000 1.184 134 P CA 1.063 64.136 63.100 -0.045 0.000 0.760 134 P CB -0.057 31.622 31.700 -0.034 0.000 0.884 135 T N -3.890 110.680 114.554 0.028 0.000 2.901 135 T HA 0.367 4.717 4.350 -0.000 0.000 0.293 135 T C -0.451 174.421 174.700 0.287 0.000 1.084 135 T CA -0.925 61.237 62.100 0.103 0.000 1.008 135 T CB 1.048 69.967 68.868 0.085 0.000 1.170 135 T HN -0.298 nan 8.240 nan 0.000 0.509 136 D N 2.250 122.812 120.400 0.269 0.000 2.478 136 D HA 0.255 4.895 4.640 -0.000 0.000 0.234 136 D C 0.389 177.031 176.300 0.571 0.000 1.154 136 D CA 0.902 55.130 54.000 0.380 0.000 0.874 136 D CB 0.146 41.074 40.800 0.213 0.000 1.198 136 D HN 0.817 nan 8.370 nan 0.000 0.455 137 H N -2.318 117.014 119.070 0.437 0.000 3.014 137 H HA 0.520 5.075 4.556 -0.000 0.000 0.337 137 H C -1.468 173.983 175.328 0.205 0.000 1.320 137 H CA -0.999 55.260 56.048 0.352 0.000 1.128 137 H CB 0.016 29.891 29.762 0.189 0.000 1.862 137 H HN 0.088 nan 8.280 nan 0.000 0.536 138 V N 0.595 120.575 119.914 0.109 0.000 2.483 138 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 138 V C 0.564 176.614 176.094 -0.073 0.000 1.035 138 V CA 0.152 62.307 62.300 -0.242 0.000 0.896 138 V CB 1.430 33.069 31.823 -0.308 0.000 0.986 138 V HN 1.057 nan 8.190 nan 0.000 0.447 139 G N 3.903 112.612 108.800 -0.152 0.000 2.660 139 G HA2 0.689 4.649 3.960 -0.000 0.000 0.294 139 G HA3 0.689 4.649 3.960 -0.000 0.000 0.294 139 G C -1.527 173.356 174.900 -0.028 0.000 1.369 139 G CA -0.581 44.513 45.100 -0.010 0.000 0.912 139 G HN 0.394 nan 8.290 nan 0.000 0.479 140 I N 1.910 122.495 120.570 0.026 0.000 2.354 140 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 140 I C -1.021 175.120 176.117 0.040 0.000 1.007 140 I CA -0.880 60.447 61.300 0.045 0.000 1.167 140 I CB 1.260 39.291 38.000 0.053 0.000 1.320 140 I HN 0.279 nan 8.210 nan 0.000 0.458 141 D N 6.050 126.479 120.400 0.049 0.000 2.217 141 D HA 0.412 5.052 4.640 -0.000 0.000 0.243 141 D C -0.273 175.939 176.300 -0.147 0.000 1.054 141 D CA -0.211 53.791 54.000 0.005 0.000 0.838 141 D CB 2.965 43.864 40.800 0.165 0.000 1.162 141 D HN 0.075 nan 8.370 nan 0.000 0.472 142 V N 3.237 123.014 119.914 -0.229 0.000 2.380 142 V HA 0.205 4.324 4.120 -0.000 0.000 0.268 142 V C 0.124 175.980 176.094 -0.397 0.000 1.008 142 V CA -0.726 61.400 62.300 -0.290 0.000 0.823 142 V CB -0.116 31.625 31.823 -0.137 0.000 1.053 142 V HN 0.715 nan 8.190 nan 0.000 0.446 143 N N 1.573 119.809 118.700 -0.774 0.000 2.776 143 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 143 N C -0.072 175.221 175.510 -0.361 0.000 1.111 143 N CA 0.985 53.655 53.050 -0.634 0.000 0.711 143 N CB -0.482 37.827 38.487 -0.297 0.000 1.065 143 N HN 0.704 nan 8.380 nan 0.000 0.556 144 S N -1.337 114.147 115.700 -0.359 0.000 2.608 144 S HA 0.339 4.809 4.470 -0.000 0.000 0.285 144 S C 0.209 174.876 174.600 0.111 0.000 1.108 144 S CA -0.324 57.868 58.200 -0.012 0.000 0.858 144 S CB 1.049 64.225 63.200 -0.040 0.000 1.077 144 S HN 0.474 nan 8.310 nan 0.000 0.450 145 V N 0.130 120.081 119.914 0.061 0.000 3.633 145 V HA 0.418 4.537 4.120 -0.000 0.000 0.283 145 V C 0.468 176.585 176.094 0.037 0.000 1.305 145 V CA 0.774 63.083 62.300 0.014 0.000 1.153 145 V CB -0.300 31.402 31.823 -0.201 0.000 0.950 145 V HN 0.729 nan 8.190 nan 0.000 0.432 146 D N 2.055 122.487 120.400 0.053 0.000 2.563 146 D HA 0.220 4.859 4.640 -0.000 0.000 0.222 146 D C 0.418 176.761 176.300 0.071 0.000 1.145 146 D CA 0.146 54.210 54.000 0.107 0.000 1.001 146 D CB -0.007 40.857 40.800 0.107 0.000 1.049 146 D HN 0.432 nan 8.370 nan 0.000 0.515 147 S N 1.065 116.819 115.700 0.089 0.000 2.571 147 S HA -0.069 4.401 4.470 -0.000 0.000 0.298 147 S C 1.732 176.358 174.600 0.044 0.000 1.280 147 S CA -0.554 57.688 58.200 0.070 0.000 1.052 147 S CB 1.372 64.635 63.200 0.105 0.000 0.799 147 S HN 0.337 nan 8.310 nan 0.000 0.501 148 V N 2.447 122.376 119.914 0.025 0.000 2.871 148 V HA 0.066 4.186 4.120 -0.000 0.000 0.256 148 V C 0.925 177.034 176.094 0.024 0.000 1.082 148 V CA 1.444 63.753 62.300 0.015 0.000 1.105 148 V CB -0.641 31.183 31.823 0.003 0.000 0.713 148 V HN 0.813 nan 8.190 nan 0.000 0.473 149 K N -0.168 120.254 120.400 0.036 0.000 2.589 149 K HA 0.403 4.723 4.320 -0.000 0.000 0.265 149 K C -0.877 175.757 176.600 0.056 0.000 0.935 149 K CA -0.164 56.146 56.287 0.038 0.000 0.850 149 K CB 2.098 34.618 32.500 0.034 0.000 1.372 149 K HN 0.180 nan 8.250 nan 0.000 0.420 150 T N -1.423 113.167 114.554 0.059 0.000 2.858 150 T HA 0.766 5.116 4.350 -0.000 0.000 0.285 150 T C -1.051 173.701 174.700 0.087 0.000 1.052 150 T CA -0.802 61.355 62.100 0.095 0.000 1.009 150 T CB 1.815 70.736 68.868 0.089 0.000 1.241 150 T HN 0.278 nan 8.240 nan 0.000 0.542 151 V N 1.592 121.585 119.914 0.133 0.000 2.924 151 V HA 0.492 4.612 4.120 -0.000 0.000 0.300 151 V C -2.820 173.402 176.094 0.214 0.000 1.227 151 V CA -1.940 60.441 62.300 0.134 0.000 0.954 151 V CB 2.686 34.575 31.823 0.111 0.000 1.055 151 V HN 0.864 nan 8.190 nan 0.000 0.429 152 P HA 0.208 nan 4.420 nan 0.000 0.268 152 P C -1.407 176.105 177.300 0.352 0.000 1.205 152 P CA 0.393 63.634 63.100 0.235 0.000 0.771 152 P CB 0.387 32.174 31.700 0.145 0.000 0.858 153 W N 3.302 124.691 121.300 0.148 0.000 3.018 153 W HA 0.567 5.227 4.660 -0.001 0.000 0.352 153 W C -1.837 174.765 176.519 0.138 0.000 1.230 153 W CA -0.493 56.943 57.345 0.151 0.000 1.162 153 W CB 1.446 31.024 29.460 0.197 0.000 1.483 153 W HN 0.188 nan 8.180 nan 0.000 0.584 154 N N 1.698 119.913 118.700 -0.808 0.000 2.519 154 N HA 0.334 5.074 4.740 -0.000 0.000 0.291 154 N C -1.922 172.899 175.510 -1.148 0.000 1.107 154 N CA -0.287 52.351 53.050 -0.686 0.000 0.904 154 N CB 2.127 40.422 38.487 -0.320 0.000 1.500 154 N HN 0.333 nan 8.380 nan 0.000 0.510 155 S N 2.347 117.500 115.700 -0.911 0.000 2.489 155 S HA 0.494 4.963 4.470 -0.000 0.000 0.277 155 S C -0.690 173.737 174.600 -0.288 0.000 1.230 155 S CA -0.440 57.350 58.200 -0.685 0.000 1.053 155 S CB 0.247 63.251 63.200 -0.327 0.000 0.955 155 S HN 0.325 nan 8.310 nan 0.000 0.488 156 V N 5.068 124.873 119.914 -0.182 0.000 2.357 156 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 156 V C 0.506 176.584 176.094 -0.027 0.000 1.018 156 V CA -0.787 61.459 62.300 -0.090 0.000 0.841 156 V CB 1.342 33.116 31.823 -0.081 0.000 0.991 156 V HN 0.918 nan 8.190 nan 0.000 0.437 157 S N 4.208 119.897 115.700 -0.018 0.000 2.546 157 S HA 0.379 4.848 4.470 -0.000 0.000 0.290 157 S C 1.408 176.013 174.600 0.008 0.000 1.262 157 S CA 1.007 59.209 58.200 0.003 0.000 1.083 157 S CB -0.121 63.080 63.200 0.002 0.000 0.859 157 S HN 1.858 nan 8.310 nan 0.000 0.495 158 G N 3.028 111.841 108.800 0.021 0.000 2.225 158 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.254 158 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.254 158 G C 0.258 175.170 174.900 0.020 0.000 0.988 158 G CA 0.091 45.203 45.100 0.021 0.000 0.625 158 G HN 1.461 nan 8.290 nan 0.000 0.527 159 A N 0.104 122.934 122.820 0.016 0.000 2.354 159 A HA 0.701 5.021 4.320 -0.000 0.000 0.269 159 A C 0.471 178.052 177.584 -0.005 0.000 1.109 159 A CA 0.129 52.167 52.037 0.002 0.000 0.800 159 A CB 1.212 20.205 19.000 -0.011 0.000 1.045 159 A HN 1.087 nan 8.150 nan 0.000 0.489 160 V N 3.723 123.618 119.914 -0.031 0.000 2.432 160 V HA 0.251 4.371 4.120 -0.000 0.000 0.271 160 V C 0.136 176.136 176.094 -0.157 0.000 1.046 160 V CA -0.089 62.169 62.300 -0.070 0.000 0.945 160 V CB 0.964 32.764 31.823 -0.040 0.000 0.992 160 V HN 0.614 nan 8.190 nan 0.000 0.471 161 V N 6.191 125.893 119.914 -0.354 0.000 2.612 161 V HA 0.508 4.627 4.120 -0.000 0.000 0.301 161 V C 0.004 175.776 176.094 -0.537 0.000 1.046 161 V CA -0.921 61.073 62.300 -0.511 0.000 0.946 161 V CB 1.944 33.217 31.823 -0.916 0.000 1.003 161 V HN 0.813 nan 8.190 nan 0.000 0.459 162 K N 2.727 122.904 120.400 -0.371 0.000 2.345 162 K HA 0.803 5.122 4.320 -0.000 0.000 0.255 162 K C -1.579 174.813 176.600 -0.347 0.000 0.934 162 K CA -0.617 55.482 56.287 -0.312 0.000 0.801 162 K CB 2.439 34.833 32.500 -0.176 0.000 1.137 162 K HN 0.416 nan 8.250 nan 0.000 0.424 163 V N 1.387 121.005 119.914 -0.493 0.000 2.823 163 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 163 V C -0.569 175.256 176.094 -0.449 0.000 1.072 163 V CA -0.747 61.254 62.300 -0.499 0.000 0.937 163 V CB 2.319 33.679 31.823 -0.771 0.000 1.013 163 V HN 0.795 nan 8.190 nan 0.000 0.430 164 T N 2.631 117.041 114.554 -0.240 0.000 2.881 164 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 164 T C -0.941 173.717 174.700 -0.070 0.000 1.000 164 T CA -0.412 61.603 62.100 -0.143 0.000 0.978 164 T CB 1.758 70.570 68.868 -0.092 0.000 0.997 164 T HN 0.432 nan 8.240 nan 0.000 0.443 165 V N 4.254 124.158 119.914 -0.016 0.000 2.709 165 V HA 0.626 4.745 4.120 -0.000 0.000 0.308 165 V C -0.700 175.390 176.094 -0.006 0.000 1.062 165 V CA -0.836 61.496 62.300 0.053 0.000 0.901 165 V CB 1.984 33.925 31.823 0.197 0.000 1.003 165 V HN 0.807 nan 8.190 nan 0.000 0.425 166 I N 4.137 124.665 120.570 -0.071 0.000 2.466 166 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 166 I C -1.614 174.344 176.117 -0.264 0.000 1.026 166 I CA -0.719 60.471 61.300 -0.184 0.000 1.078 166 I CB 2.101 40.021 38.000 -0.133 0.000 1.249 166 I HN 0.668 nan 8.210 nan 0.000 0.429 167 Y N 5.478 125.373 120.300 -0.675 0.000 2.328 167 Y HA 0.417 4.967 4.550 -0.000 0.000 0.336 167 Y C -0.856 174.831 175.900 -0.354 0.000 0.960 167 Y CA -0.917 56.808 58.100 -0.625 0.000 1.134 167 Y CB 1.417 39.160 38.460 -1.195 0.000 1.166 167 Y HN 0.530 nan 8.280 nan 0.000 0.464 168 D N 3.179 123.069 120.400 -0.851 0.000 2.392 168 D HA 0.197 4.837 4.640 -0.000 0.000 0.228 168 D C 0.785 176.653 176.300 -0.721 0.000 1.074 168 D CA 0.071 53.724 54.000 -0.578 0.000 0.838 168 D CB 1.389 41.980 40.800 -0.349 0.000 1.067 168 D HN 0.572 nan 8.370 nan 0.000 0.511 169 S N 2.254 117.708 115.700 -0.409 0.000 2.359 169 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 169 S C 1.846 176.364 174.600 -0.137 0.000 1.035 169 S CA 1.450 59.541 58.200 -0.181 0.000 1.018 169 S CB -0.669 62.556 63.200 0.041 0.000 0.876 169 S HN 0.480 nan 8.310 nan 0.000 0.448 170 S N 2.462 118.089 115.700 -0.122 0.000 2.359 170 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 170 S C 2.200 176.743 174.600 -0.096 0.000 1.035 170 S CA 1.670 59.820 58.200 -0.084 0.000 1.018 170 S CB -1.675 61.484 63.200 -0.067 0.000 0.876 170 S HN 0.883 nan 8.310 nan 0.000 0.448 171 T N -1.179 113.291 114.554 -0.139 0.000 3.054 171 T HA 0.267 4.617 4.350 -0.000 0.000 0.259 171 T C 0.535 175.162 174.700 -0.122 0.000 1.092 171 T CA 0.394 62.425 62.100 -0.115 0.000 1.121 171 T CB -0.551 68.250 68.868 -0.113 0.000 0.912 171 T HN 0.432 nan 8.240 nan 0.000 0.489 172 K N 1.089 121.358 120.400 -0.219 0.000 3.218 172 K HA -0.108 4.211 4.320 -0.000 0.000 0.276 172 K C -0.766 175.759 176.600 -0.124 0.000 1.173 172 K CA 0.555 56.735 56.287 -0.179 0.000 0.812 172 K CB -2.379 30.140 32.500 0.030 0.000 1.275 172 K HN 0.452 nan 8.250 nan 0.000 0.504 173 T N 1.151 115.537 114.554 -0.280 0.000 2.799 173 T HA 0.460 4.809 4.350 -0.000 0.000 0.286 173 T C -0.377 174.270 174.700 -0.089 0.000 0.973 173 T CA -0.671 61.356 62.100 -0.122 0.000 1.035 173 T CB 1.271 70.070 68.868 -0.116 0.000 0.932 173 T HN 0.215 nan 8.240 nan 0.000 0.469 174 L N 3.665 124.966 121.223 0.130 0.000 2.280 174 L HA 0.607 4.947 4.340 -0.000 0.000 0.287 174 L C -0.487 176.443 176.870 0.100 0.000 1.023 174 L CA 0.068 55.043 54.840 0.224 0.000 0.819 174 L CB 1.050 43.298 42.059 0.315 0.000 1.212 174 L HN 0.557 nan 8.230 nan 0.000 0.420 175 S N 3.793 119.522 115.700 0.049 0.000 2.503 175 S HA 0.870 5.340 4.470 -0.000 0.000 0.301 175 S C -0.862 173.766 174.600 0.047 0.000 1.087 175 S CA -0.668 57.549 58.200 0.029 0.000 1.042 175 S CB 1.985 65.176 63.200 -0.015 0.000 1.043 175 S HN 0.419 nan 8.310 nan 0.000 0.489 176 V N 1.122 121.066 119.914 0.050 0.000 2.789 176 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 176 V C -0.534 175.581 176.094 0.036 0.000 1.073 176 V CA -0.829 61.506 62.300 0.059 0.000 0.921 176 V CB 1.756 33.631 31.823 0.087 0.000 1.009 176 V HN 1.028 nan 8.190 nan 0.000 0.426 177 A N 3.441 126.271 122.820 0.018 0.000 2.385 177 A HA 0.810 5.130 4.320 -0.000 0.000 0.290 177 A C -1.043 176.540 177.584 -0.001 0.000 1.094 177 A CA -0.488 51.556 52.037 0.011 0.000 0.729 177 A CB 1.500 20.495 19.000 -0.010 0.000 1.194 177 A HN 0.721 nan 8.150 nan 0.000 0.442 178 V N 2.474 122.411 119.914 0.038 0.000 2.350 178 V HA 0.412 4.532 4.120 -0.000 0.000 0.276 178 V C 0.277 176.405 176.094 0.057 0.000 1.028 178 V CA -0.225 62.099 62.300 0.040 0.000 0.860 178 V CB 1.392 33.277 31.823 0.104 0.000 0.990 178 V HN 0.830 nan 8.190 nan 0.000 0.453 179 T N 5.379 119.929 114.554 -0.006 0.000 2.811 179 T HA 0.293 4.643 4.350 -0.000 0.000 0.309 179 T C 0.285 174.996 174.700 0.018 0.000 1.005 179 T CA -0.254 61.848 62.100 0.004 0.000 0.955 179 T CB -0.060 68.785 68.868 -0.038 0.000 0.970 179 T HN 0.711 nan 8.240 nan 0.000 0.496 180 N N 1.859 120.608 118.700 0.081 0.000 2.354 180 N HA 0.094 4.834 4.740 -0.000 0.000 0.246 180 N C 1.235 176.754 175.510 0.015 0.000 1.285 180 N CA -0.411 52.687 53.050 0.080 0.000 0.925 180 N CB 0.502 39.048 38.487 0.098 0.000 1.174 180 N HN 0.503 nan 8.380 nan 0.000 0.478 181 D N 0.252 120.651 120.400 -0.003 0.000 2.116 181 D HA -0.231 4.408 4.640 -0.000 0.000 0.193 181 D C 1.016 177.310 176.300 -0.010 0.000 0.998 181 D CA 1.546 55.537 54.000 -0.016 0.000 0.836 181 D CB -0.232 40.556 40.800 -0.020 0.000 0.951 181 D HN 0.756 nan 8.370 nan 0.000 0.449 182 N N -1.754 116.943 118.700 -0.006 0.000 2.571 182 N HA -0.008 4.731 4.740 -0.000 0.000 0.189 182 N C 1.348 176.859 175.510 0.002 0.000 1.154 182 N CA 0.726 53.774 53.050 -0.003 0.000 0.907 182 N CB 0.281 38.766 38.487 -0.004 0.000 0.977 182 N HN 0.299 nan 8.380 nan 0.000 0.449 183 G N 0.145 108.948 108.800 0.005 0.000 2.234 183 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.235 183 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.235 183 G C -0.495 174.415 174.900 0.017 0.000 0.997 183 G CA 0.122 45.226 45.100 0.007 0.000 0.623 183 G HN 0.450 nan 8.290 nan 0.000 0.514 184 D N 1.123 121.540 120.400 0.027 0.000 2.399 184 D HA 0.507 5.146 4.640 -0.000 0.000 0.241 184 D C 1.104 177.439 176.300 0.059 0.000 1.133 184 D CA 0.607 54.632 54.000 0.041 0.000 0.890 184 D CB 1.064 41.894 40.800 0.049 0.000 1.201 184 D HN 0.856 nan 8.370 nan 0.000 0.432 185 I N -2.424 118.182 120.570 0.061 0.000 2.562 185 I HA 0.571 4.741 4.170 -0.000 0.000 0.301 185 I C -0.443 175.734 176.117 0.100 0.000 1.003 185 I CA -0.595 60.747 61.300 0.071 0.000 1.127 185 I CB 2.193 40.217 38.000 0.040 0.000 1.304 185 I HN -0.032 nan 8.210 nan 0.000 0.446 186 T N 3.090 117.721 114.554 0.128 0.000 2.841 186 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 186 T C -0.096 174.662 174.700 0.097 0.000 1.000 186 T CA -0.570 61.619 62.100 0.149 0.000 0.977 186 T CB 1.701 70.725 68.868 0.260 0.000 0.979 186 T HN 0.923 nan 8.240 nan 0.000 0.446 187 T N 0.192 114.792 114.554 0.078 0.000 2.888 187 T HA 0.886 5.236 4.350 -0.000 0.000 0.288 187 T C -0.731 174.000 174.700 0.051 0.000 1.063 187 T CA -0.938 61.195 62.100 0.054 0.000 1.010 187 T CB 1.703 70.593 68.868 0.037 0.000 1.214 187 T HN 0.711 nan 8.240 nan 0.000 0.533 188 I N -0.209 120.385 120.570 0.040 0.000 2.746 188 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 188 I C -1.929 174.210 176.117 0.038 0.000 1.600 188 I CA -0.665 60.657 61.300 0.038 0.000 1.019 188 I CB 1.474 39.493 38.000 0.032 0.000 1.426 188 I HN 1.265 nan 8.210 nan 0.000 0.460 189 A N 5.106 127.948 122.820 0.036 0.000 2.587 189 A HA 0.907 5.227 4.320 -0.000 0.000 0.293 189 A C -1.501 176.107 177.584 0.040 0.000 1.087 189 A CA -0.440 51.620 52.037 0.037 0.000 0.692 189 A CB 2.207 21.218 19.000 0.019 0.000 1.291 189 A HN 0.673 nan 8.150 nan 0.000 0.407 190 Q N 0.016 119.846 119.800 0.051 0.000 2.503 190 Q HA 0.488 4.828 4.340 -0.000 0.000 0.268 190 Q C -2.168 173.872 176.000 0.066 0.000 0.982 190 Q CA -0.433 55.401 55.803 0.051 0.000 0.907 190 Q CB 1.885 30.656 28.738 0.054 0.000 1.467 190 Q HN 0.864 nan 8.270 nan 0.000 0.394 191 V N 3.709 123.652 119.914 0.047 0.000 2.405 191 V HA 0.472 4.591 4.120 -0.000 0.000 0.264 191 V C -0.557 175.582 176.094 0.075 0.000 1.048 191 V CA -0.228 62.104 62.300 0.053 0.000 0.966 191 V CB 0.858 32.693 31.823 0.020 0.000 1.015 191 V HN 0.582 nan 8.190 nan 0.000 0.477 192 V N 3.955 123.952 119.914 0.138 0.000 2.447 192 V HA 0.317 4.437 4.120 -0.000 0.000 0.292 192 V C -0.236 175.952 176.094 0.158 0.000 1.021 192 V CA -0.745 61.627 62.300 0.120 0.000 0.850 192 V CB 1.876 33.776 31.823 0.128 0.000 1.005 192 V HN 0.795 nan 8.190 nan 0.000 0.426 193 D N 4.312 124.755 120.400 0.073 0.000 2.435 193 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 193 D C 1.183 177.482 176.300 -0.001 0.000 1.215 193 D CA 0.091 54.122 54.000 0.050 0.000 0.947 193 D CB 0.819 41.609 40.800 -0.016 0.000 1.048 193 D HN 0.492 nan 8.370 nan 0.000 0.512 194 L N 2.982 124.225 121.223 0.033 0.000 2.081 194 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 194 L C 2.327 179.111 176.870 -0.143 0.000 1.080 194 L CA 1.074 55.888 54.840 -0.043 0.000 0.754 194 L CB -0.277 41.731 42.059 -0.085 0.000 0.893 194 L HN 0.381 nan 8.230 nan 0.000 0.433 195 K N 0.561 120.752 120.400 -0.349 0.000 2.504 195 K HA -0.073 4.247 4.320 -0.000 0.000 0.195 195 K C 1.342 177.530 176.600 -0.688 0.000 1.036 195 K CA 0.940 56.626 56.287 -1.002 0.000 0.984 195 K CB 0.156 32.020 32.500 -1.060 0.000 0.788 195 K HN 0.272 nan 8.250 nan 0.000 0.488 196 A N 0.114 122.756 122.820 -0.297 0.000 2.469 196 A HA 0.198 4.518 4.320 -0.000 0.000 0.245 196 A C 0.970 178.516 177.584 -0.063 0.000 1.221 196 A CA -0.341 51.596 52.037 -0.168 0.000 0.946 196 A CB 0.394 19.316 19.000 -0.130 0.000 1.049 196 A HN 0.066 nan 8.150 nan 0.000 0.529 197 K N -0.767 119.619 120.400 -0.022 0.000 2.450 197 K HA 0.461 4.781 4.320 -0.000 0.000 0.206 197 K C -0.326 176.380 176.600 0.176 0.000 1.148 197 K CA 0.412 56.719 56.287 0.033 0.000 1.014 197 K CB 0.695 33.188 32.500 -0.011 0.000 0.966 197 K HN 0.415 nan 8.250 nan 0.000 0.566 198 L N 1.906 123.259 121.223 0.216 0.000 2.376 198 L HA 0.446 4.785 4.340 -0.000 0.000 0.258 198 L C -2.473 174.636 176.870 0.397 0.000 1.013 198 L CA -2.148 52.848 54.840 0.261 0.000 0.822 198 L CB 2.567 44.704 42.059 0.130 0.000 1.388 198 L HN -0.172 nan 8.230 nan 0.000 0.413 199 P HA 0.091 nan 4.420 nan 0.000 0.274 199 P C -0.089 177.192 177.300 -0.031 0.000 1.260 199 P CA -0.207 62.978 63.100 0.141 0.000 0.793 199 P CB 0.778 32.471 31.700 -0.012 0.000 1.048 200 E N -0.246 119.610 120.200 -0.574 0.000 2.219 200 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 200 E C 0.428 176.764 176.600 -0.439 0.000 0.998 200 E CA 1.208 56.954 56.400 -1.089 0.000 0.818 200 E CB -0.036 29.057 29.700 -1.012 0.000 0.741 200 E HN 0.351 nan 8.360 nan 0.000 0.477 201 R N 0.058 120.414 120.500 -0.241 0.000 2.561 201 R HA 0.404 4.744 4.340 -0.000 0.000 0.297 201 R C -0.744 175.486 176.300 -0.116 0.000 0.969 201 R CA -0.525 55.497 56.100 -0.129 0.000 0.879 201 R CB 2.292 32.526 30.300 -0.110 0.000 1.178 201 R HN -0.091 nan 8.270 nan 0.000 0.445 202 V N -1.591 118.253 119.914 -0.117 0.000 3.165 202 V HA 0.650 4.769 4.120 -0.000 0.000 0.309 202 V C -0.969 174.984 176.094 -0.235 0.000 1.267 202 V CA -1.174 60.999 62.300 -0.210 0.000 1.067 202 V CB 2.424 34.060 31.823 -0.311 0.000 1.082 202 V HN 0.591 nan 8.190 nan 0.000 0.451 203 K N 0.400 120.594 120.400 -0.344 0.000 2.318 203 K HA 0.694 5.014 4.320 -0.000 0.000 0.249 203 K C -1.912 174.325 176.600 -0.604 0.000 0.942 203 K CA -0.340 55.768 56.287 -0.298 0.000 0.808 203 K CB 2.360 34.733 32.500 -0.212 0.000 1.189 203 K HN 0.582 nan 8.250 nan 0.000 0.428 204 F N 0.252 119.999 119.950 -0.337 0.000 2.450 204 F HA 0.609 5.136 4.527 -0.000 0.000 0.332 204 F C 0.866 176.291 175.800 -0.626 0.000 1.093 204 F CA -0.018 57.672 58.000 -0.516 0.000 1.003 204 F CB 2.183 41.069 39.000 -0.190 0.000 1.151 204 F HN 0.658 nan 8.300 nan 0.000 0.474 205 G N 1.524 109.640 108.800 -1.141 0.000 2.554 205 G HA2 0.607 4.566 3.960 -0.000 0.000 0.306 205 G HA3 0.607 4.566 3.960 -0.000 0.000 0.306 205 G C -2.184 171.950 174.900 -1.275 0.000 1.320 205 G CA -0.741 43.682 45.100 -1.128 0.000 0.800 205 G HN 0.320 nan 8.290 nan 0.000 0.481 206 F N -0.047 119.748 119.950 -0.259 0.000 2.563 206 F HA 0.814 5.341 4.527 -0.001 0.000 0.316 206 F C 0.478 176.304 175.800 0.044 0.000 1.076 206 F CA -0.779 57.160 58.000 -0.102 0.000 0.921 206 F CB 2.801 41.630 39.000 -0.285 0.000 1.209 206 F HN 0.531 nan 8.300 nan 0.000 0.462 207 S N 1.327 117.098 115.700 0.118 0.000 2.541 207 S HA 0.909 5.379 4.470 -0.000 0.000 0.271 207 S C -1.534 172.955 174.600 -0.185 0.000 1.133 207 S CA -0.359 57.776 58.200 -0.108 0.000 0.876 207 S CB 1.485 64.458 63.200 -0.378 0.000 1.105 207 S HN 1.023 nan 8.310 nan 0.000 0.470 208 A N 2.140 124.802 122.820 -0.263 0.000 2.498 208 A HA 0.937 5.257 4.320 -0.000 0.000 0.298 208 A C -0.648 176.719 177.584 -0.362 0.000 1.075 208 A CA -0.550 51.231 52.037 -0.426 0.000 0.714 208 A CB 1.703 20.255 19.000 -0.747 0.000 1.299 208 A HN 1.543 nan 8.150 nan 0.000 0.407 209 S N -0.166 115.336 115.700 -0.331 0.000 2.564 209 S HA 0.909 5.379 4.470 -0.000 0.000 0.274 209 S C -0.073 174.469 174.600 -0.098 0.000 1.124 209 S CA -0.193 57.895 58.200 -0.188 0.000 0.869 209 S CB 1.540 64.650 63.200 -0.150 0.000 1.105 209 S HN 1.907 nan 8.310 nan 0.000 0.472 210 G N 0.283 109.043 108.800 -0.067 0.000 2.788 210 G HA2 0.800 4.759 3.960 -0.000 0.000 0.293 210 G HA3 0.800 4.759 3.960 -0.000 0.000 0.293 210 G C -0.515 174.348 174.900 -0.062 0.000 1.305 210 G CA -0.401 44.675 45.100 -0.040 0.000 1.005 210 G HN 1.346 nan 8.290 nan 0.000 0.496 211 S N -1.376 114.283 115.700 -0.068 0.000 2.971 211 S HA 0.457 4.927 4.470 -0.000 0.000 0.320 211 S C 1.249 175.828 174.600 -0.035 0.000 1.111 211 S CA -0.393 57.767 58.200 -0.066 0.000 0.870 211 S CB 0.883 64.014 63.200 -0.116 0.000 1.331 211 S HN 0.590 nan 8.310 nan 0.000 0.635 212 L N 0.606 121.817 121.223 -0.019 0.000 1.976 212 L HA 0.172 4.512 4.340 -0.000 0.000 0.209 212 L C 2.146 179.063 176.870 0.078 0.000 1.071 212 L CA 2.216 57.067 54.840 0.020 0.000 0.746 212 L CB -0.941 41.127 42.059 0.014 0.000 0.890 212 L HN 0.921 nan 8.230 nan 0.000 0.432 213 G N -1.751 107.092 108.800 0.071 0.000 2.762 213 G HA2 0.104 4.064 3.960 -0.000 0.000 0.209 213 G HA3 0.104 4.064 3.960 -0.000 0.000 0.209 213 G C 0.724 175.752 174.900 0.213 0.000 1.134 213 G CA 0.377 45.574 45.100 0.161 0.000 0.781 213 G HN 0.474 nan 8.290 nan 0.000 0.528 214 G N 0.765 109.594 108.800 0.048 0.000 2.393 214 G HA2 0.571 4.531 3.960 -0.000 0.000 0.311 214 G HA3 0.571 4.531 3.960 -0.000 0.000 0.311 214 G C -0.376 174.517 174.900 -0.012 0.000 1.067 214 G CA -0.589 44.520 45.100 0.015 0.000 1.000 214 G HN 0.269 nan 8.290 nan 0.000 0.422 215 R N 1.774 122.259 120.500 -0.026 0.000 2.651 215 R HA 0.559 4.899 4.340 -0.000 0.000 0.278 215 R C -0.727 175.504 176.300 -0.115 0.000 1.010 215 R CA -0.851 55.149 56.100 -0.167 0.000 0.896 215 R CB 2.389 32.356 30.300 -0.555 0.000 1.211 215 R HN 0.768 nan 8.270 nan 0.000 0.456 216 Q N 1.762 121.497 119.800 -0.110 0.000 2.575 216 Q HA 0.429 4.769 4.340 -0.000 0.000 0.290 216 Q C -1.212 174.633 176.000 -0.257 0.000 0.963 216 Q CA -0.949 54.749 55.803 -0.174 0.000 0.783 216 Q CB 1.385 30.000 28.738 -0.205 0.000 1.467 216 Q HN 0.498 nan 8.270 nan 0.000 0.402 217 I N 2.082 122.531 120.570 -0.201 0.000 2.471 217 I HA 0.168 4.337 4.170 -0.000 0.000 0.286 217 I C -0.747 175.238 176.117 -0.221 0.000 1.079 217 I CA -0.121 61.103 61.300 -0.126 0.000 1.398 217 I CB 0.247 38.220 38.000 -0.046 0.000 1.403 217 I HN 0.539 nan 8.210 nan 0.000 0.530 218 H N 6.600 125.668 119.070 -0.002 0.000 2.800 218 H HA 0.550 5.106 4.556 -0.001 0.000 0.322 218 H C -0.935 174.385 175.328 -0.015 0.000 0.979 218 H CA -0.458 55.582 56.048 -0.013 0.000 1.277 218 H CB 1.082 30.814 29.762 -0.050 0.000 1.484 218 H HN 0.371 nan 8.280 nan 0.000 0.512 219 L N 3.979 125.272 121.223 0.117 0.000 2.341 219 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 219 L C -0.612 176.295 176.870 0.060 0.000 1.005 219 L CA -0.970 53.917 54.840 0.078 0.000 0.818 219 L CB 1.808 43.921 42.059 0.090 0.000 1.259 219 L HN 0.504 nan 8.230 nan 0.000 0.418 220 I N 3.089 123.638 120.570 -0.036 0.000 2.312 220 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 220 I C 0.971 177.143 176.117 0.091 0.000 1.008 220 I CA -0.011 61.218 61.300 -0.119 0.000 1.226 220 I CB 1.464 39.196 38.000 -0.447 0.000 1.371 220 I HN 0.704 nan 8.210 nan 0.000 0.468 221 R N 3.208 123.820 120.500 0.186 0.000 2.128 221 R HA 0.122 4.462 4.340 -0.000 0.000 0.211 221 R C 0.271 176.792 176.300 0.368 0.000 1.067 221 R CA 0.496 56.749 56.100 0.254 0.000 1.010 221 R CB 0.288 30.686 30.300 0.163 0.000 0.922 221 R HN 0.772 nan 8.270 nan 0.000 0.457 222 S N -1.603 114.342 115.700 0.408 0.000 2.567 222 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 222 S C -2.172 172.824 174.600 0.659 0.000 1.152 222 S CA -1.035 57.432 58.200 0.445 0.000 0.835 222 S CB 1.920 65.274 63.200 0.257 0.000 1.115 222 S HN 0.260 nan 8.310 nan 0.000 0.459 223 W N 2.193 123.776 121.300 0.473 0.000 3.624 223 W HA 0.673 5.333 4.660 -0.000 0.000 0.312 223 W C -1.407 175.375 176.519 0.438 0.000 1.203 223 W CA -0.181 57.516 57.345 0.588 0.000 1.225 223 W CB 1.543 31.518 29.460 0.858 0.000 1.321 223 W HN 1.310 nan 8.180 nan 0.000 0.506 224 S N 4.675 120.533 115.700 0.263 0.000 2.570 224 S HA 0.913 5.383 4.470 -0.000 0.000 0.286 224 S C -1.467 172.915 174.600 -0.362 0.000 1.099 224 S CA -0.685 57.413 58.200 -0.170 0.000 0.913 224 S CB 2.687 65.850 63.200 -0.062 0.000 1.085 224 S HN 0.773 nan 8.310 nan 0.000 0.480 225 F N 0.457 119.813 119.950 -0.989 0.000 2.650 225 F HA 0.617 5.144 4.527 -0.000 0.000 0.310 225 F C -1.626 173.705 175.800 -0.783 0.000 1.112 225 F CA -0.085 57.333 58.000 -0.970 0.000 0.986 225 F CB 1.803 39.815 39.000 -1.647 0.000 1.285 225 F HN 0.775 nan 8.300 nan 0.000 0.440 226 T N 3.366 117.322 114.554 -0.996 0.000 2.971 226 T HA 0.587 4.936 4.350 -0.000 0.000 0.304 226 T C -1.248 173.078 174.700 -0.623 0.000 1.038 226 T CA -0.823 60.929 62.100 -0.581 0.000 1.007 226 T CB 1.609 70.290 68.868 -0.311 0.000 1.055 226 T HN 0.704 nan 8.240 nan 0.000 0.451 227 S N 1.484 117.028 115.700 -0.259 0.000 2.570 227 S HA 0.911 5.381 4.470 -0.000 0.000 0.286 227 S C -0.939 173.688 174.600 0.045 0.000 1.099 227 S CA -0.795 57.383 58.200 -0.035 0.000 0.913 227 S CB 2.190 65.491 63.200 0.168 0.000 1.085 227 S HN 0.572 nan 8.310 nan 0.000 0.480 228 T N 2.042 116.648 114.554 0.087 0.000 3.071 228 T HA 0.518 4.868 4.350 -0.000 0.000 0.311 228 T C -1.667 173.099 174.700 0.109 0.000 1.042 228 T CA -0.445 61.700 62.100 0.075 0.000 1.028 228 T CB 1.260 70.147 68.868 0.031 0.000 1.068 228 T HN 0.726 nan 8.240 nan 0.000 0.451 229 L N 4.181 125.469 121.223 0.109 0.000 2.333 229 L HA 0.713 5.053 4.340 -0.000 0.000 0.280 229 L C -1.022 175.901 176.870 0.088 0.000 1.004 229 L CA -0.637 54.276 54.840 0.121 0.000 0.820 229 L CB 0.955 43.098 42.059 0.141 0.000 1.247 229 L HN 0.634 nan 8.230 nan 0.000 0.416 230 I N 3.609 124.229 120.570 0.083 0.000 2.471 230 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 230 I C 0.552 176.709 176.117 0.066 0.000 1.079 230 I CA 0.392 61.729 61.300 0.062 0.000 1.398 230 I CB 1.338 39.369 38.000 0.052 0.000 1.403 230 I HN 0.762 nan 8.210 nan 0.000 0.530 231 T N 1.407 115.994 114.554 0.054 0.000 3.315 231 T HA 0.477 4.826 4.350 -0.000 0.000 0.275 231 T C -0.008 174.717 174.700 0.042 0.000 1.598 231 T CA -0.570 61.560 62.100 0.051 0.000 1.368 231 T CB -0.043 68.852 68.868 0.044 0.000 1.079 231 T HN 0.725 nan 8.240 nan 0.000 0.703 232 T N 0.000 114.581 114.554 0.045 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.122 62.100 0.037 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658