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 2tep_1_B 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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 E N 0.964 121.187 120.200 0.039 0.000 2.055 2 E HA 0.546 4.898 4.350 0.003 0.000 0.274 2 E C -0.837 175.791 176.600 0.048 0.000 0.949 2 E CA -0.059 56.367 56.400 0.044 0.000 0.775 2 E CB 0.778 30.509 29.700 0.053 0.000 1.097 2 E HN 0.549 nan 8.360 nan 0.000 0.404 3 T N 2.901 117.477 114.554 0.036 0.000 2.829 3 T HA 0.404 4.756 4.350 0.003 0.000 0.280 3 T C -0.791 173.934 174.700 0.041 0.000 0.999 3 T CA -0.542 61.573 62.100 0.025 0.000 0.983 3 T CB 1.535 70.400 68.868 -0.004 0.000 0.968 3 T HN 0.173 nan 8.240 nan 0.000 0.446 4 V N 3.506 123.452 119.914 0.053 0.000 2.444 4 V HA 0.765 4.887 4.120 0.003 0.000 0.294 4 V C -0.337 175.789 176.094 0.054 0.000 1.022 4 V CA -0.704 61.662 62.300 0.110 0.000 0.850 4 V CB 1.599 33.554 31.823 0.221 0.000 0.992 4 V HN 1.076 nan 8.190 nan 0.000 0.426 5 S N 4.872 120.594 115.700 0.036 0.000 2.536 5 S HA 0.926 5.397 4.470 0.003 0.000 0.271 5 S C -1.068 173.510 174.600 -0.036 0.000 1.134 5 S CA -0.722 57.421 58.200 -0.096 0.000 0.897 5 S CB 2.111 65.222 63.200 -0.149 0.000 1.094 5 S HN 0.946 nan 8.310 nan 0.000 0.473 6 F N -0.493 119.306 119.950 -0.252 0.000 2.662 6 F HA 0.873 5.402 4.527 0.003 0.000 0.312 6 F C -1.197 174.348 175.800 -0.424 0.000 1.113 6 F CA -0.943 56.822 58.000 -0.392 0.000 0.951 6 F CB 1.459 40.128 39.000 -0.551 0.000 1.344 6 F HN 0.682 nan 8.300 nan 0.000 0.462 7 N N 1.218 119.758 118.700 -0.267 0.000 2.572 7 N HA 0.379 5.121 4.740 0.003 0.000 0.287 7 N C -2.408 172.894 175.510 -0.346 0.000 1.136 7 N CA -0.551 52.354 53.050 -0.243 0.000 0.900 7 N CB 0.935 39.319 38.487 -0.171 0.000 1.484 7 N HN 0.601 nan 8.380 nan 0.000 0.526 8 F N 2.117 122.078 119.950 0.018 0.000 2.427 8 F HA 0.490 5.019 4.527 0.003 0.000 0.346 8 F C 1.556 177.231 175.800 -0.208 0.000 1.120 8 F CA -0.731 57.161 58.000 -0.180 0.000 1.033 8 F CB 1.542 40.295 39.000 -0.412 0.000 1.126 8 F HN 0.432 nan 8.300 nan 0.000 0.462 9 N N 0.673 119.340 118.700 -0.055 0.000 2.250 9 N HA 0.047 4.789 4.740 0.003 0.000 0.190 9 N C -0.456 175.007 175.510 -0.077 0.000 1.116 9 N CA 0.329 53.358 53.050 -0.035 0.000 0.881 9 N CB 0.706 39.184 38.487 -0.015 0.000 1.006 9 N HN 0.595 nan 8.380 nan 0.000 0.491 10 S N -0.735 114.849 115.700 -0.194 0.000 2.565 10 S HA 0.601 5.073 4.470 0.003 0.000 0.274 10 S C -1.310 173.135 174.600 -0.258 0.000 1.144 10 S CA -0.862 57.257 58.200 -0.136 0.000 0.849 10 S CB 0.963 64.171 63.200 0.012 0.000 1.103 10 S HN -0.049 nan 8.310 nan 0.000 0.455 11 F N 1.265 121.309 119.950 0.157 0.000 2.575 11 F HA 0.884 5.413 4.527 0.002 0.000 0.330 11 F C 0.726 176.598 175.800 0.119 0.000 1.056 11 F CA -0.279 57.808 58.000 0.144 0.000 0.964 11 F CB 2.347 41.408 39.000 0.102 0.000 1.258 11 F HN 0.971 nan 8.300 nan 0.000 0.484 12 S N -1.156 114.750 115.700 0.344 0.000 2.550 12 S HA 0.499 4.971 4.470 0.003 0.000 0.270 12 S C -1.318 173.404 174.600 0.204 0.000 1.145 12 S CA -1.247 57.075 58.200 0.204 0.000 0.852 12 S CB 1.652 64.949 63.200 0.162 0.000 1.119 12 S HN 0.602 nan 8.310 nan 0.000 0.465 13 E N 0.251 120.502 120.200 0.085 0.000 2.392 13 E HA 0.482 4.834 4.350 0.003 0.000 0.256 13 E C 1.044 177.724 176.600 0.134 0.000 1.145 13 E CA 0.072 56.506 56.400 0.057 0.000 0.929 13 E CB 0.145 29.812 29.700 -0.055 0.000 0.998 13 E HN 1.335 nan 8.360 nan 0.000 0.442 14 G N 1.794 110.691 108.800 0.162 0.000 2.203 14 G HA2 -0.358 3.604 3.960 0.003 0.000 0.263 14 G HA3 -0.358 3.604 3.960 0.003 0.000 0.263 14 G C -0.099 174.874 174.900 0.120 0.000 1.012 14 G CA 0.636 45.809 45.100 0.122 0.000 0.749 14 G HN 0.644 nan 8.290 nan 0.000 0.512 15 N N 0.638 119.438 118.700 0.166 0.000 2.457 15 N HA 0.400 5.142 4.740 0.003 0.000 0.250 15 N C -0.614 174.929 175.510 0.056 0.000 0.982 15 N CA -1.712 51.414 53.050 0.128 0.000 0.941 15 N CB 1.334 39.937 38.487 0.194 0.000 1.120 15 N HN 0.002 nan 8.380 nan 0.000 0.505 16 P HA -0.109 nan 4.420 nan 0.000 0.234 16 P C 0.473 177.701 177.300 -0.120 0.000 1.162 16 P CA 0.620 63.692 63.100 -0.047 0.000 0.759 16 P CB 0.166 31.845 31.700 -0.034 0.000 0.813 17 A N -0.810 121.958 122.820 -0.087 0.000 2.275 17 A HA 0.275 4.597 4.320 0.003 0.000 0.212 17 A C 1.030 178.435 177.584 -0.297 0.000 1.201 17 A CA 0.116 52.043 52.037 -0.183 0.000 0.843 17 A CB -0.289 18.762 19.000 0.085 0.000 0.873 17 A HN 0.180 nan 8.150 nan 0.000 0.492 18 I N -0.525 119.871 120.570 -0.290 0.000 2.769 18 I HA 0.239 4.411 4.170 0.003 0.000 0.298 18 I C -1.077 174.700 176.117 -0.566 0.000 1.128 18 I CA -0.690 60.336 61.300 -0.457 0.000 1.031 18 I CB 2.457 40.113 38.000 -0.574 0.000 1.235 18 I HN 0.125 nan 8.210 nan 0.000 0.423 19 N N 4.104 122.468 118.700 -0.559 0.000 2.372 19 N HA 0.565 5.306 4.740 0.003 0.000 0.291 19 N C -1.607 173.563 175.510 -0.566 0.000 1.024 19 N CA -0.562 52.230 53.050 -0.430 0.000 0.873 19 N CB 1.741 40.089 38.487 -0.231 0.000 1.206 19 N HN 0.213 nan 8.380 nan 0.000 0.486 20 F N 1.317 121.238 119.950 -0.049 0.000 2.443 20 F HA 0.383 4.912 4.527 0.003 0.000 0.335 20 F C 0.307 176.084 175.800 -0.038 0.000 1.104 20 F CA -0.515 57.455 58.000 -0.050 0.000 1.013 20 F CB 1.551 40.519 39.000 -0.053 0.000 1.136 20 F HN 0.182 nan 8.300 nan 0.000 0.470 21 Q N 1.546 121.423 119.800 0.129 0.000 2.323 21 Q HA 0.601 4.942 4.340 0.003 0.000 0.271 21 Q C 0.282 176.310 176.000 0.047 0.000 1.048 21 Q CA -0.550 55.290 55.803 0.062 0.000 0.792 21 Q CB 2.630 31.385 28.738 0.028 0.000 1.280 21 Q HN 0.938 nan 8.270 nan 0.000 0.441 22 G N 2.433 111.247 108.800 0.023 0.000 2.512 22 G HA2 -0.275 3.687 3.960 0.003 0.000 0.254 22 G HA3 -0.275 3.687 3.960 0.003 0.000 0.254 22 G C -0.121 174.775 174.900 -0.006 0.000 1.199 22 G CA 0.006 45.105 45.100 -0.001 0.000 0.941 22 G HN 0.718 nan 8.290 nan 0.000 0.569 23 D N 0.818 121.205 120.400 -0.021 0.000 2.371 23 D HA 0.180 4.821 4.640 0.003 0.000 0.234 23 D C 1.486 177.762 176.300 -0.041 0.000 1.049 23 D CA 0.680 54.661 54.000 -0.033 0.000 0.907 23 D CB -0.194 40.583 40.800 -0.038 0.000 0.891 23 D HN 0.463 nan 8.370 nan 0.000 0.531 24 V N 0.540 120.437 119.914 -0.027 0.000 2.788 24 V HA 0.125 4.247 4.120 0.003 0.000 0.307 24 V C 0.854 176.855 176.094 -0.154 0.000 1.069 24 V CA 0.351 62.620 62.300 -0.052 0.000 1.173 24 V CB 1.154 33.010 31.823 0.055 0.000 0.925 24 V HN 0.036 nan 8.190 nan 0.000 0.492 25 T N 3.414 117.857 114.554 -0.186 0.000 3.105 25 T HA 0.456 4.808 4.350 0.003 0.000 0.321 25 T C -0.989 173.580 174.700 -0.218 0.000 1.135 25 T CA -0.426 61.541 62.100 -0.222 0.000 1.053 25 T CB 1.343 70.132 68.868 -0.130 0.000 1.133 25 T HN 0.428 nan 8.240 nan 0.000 0.463 26 V N 6.628 126.382 119.914 -0.267 0.000 2.461 26 V HA 0.402 4.524 4.120 0.003 0.000 0.275 26 V C 0.707 176.758 176.094 -0.071 0.000 1.047 26 V CA -0.589 61.617 62.300 -0.156 0.000 0.955 26 V CB 0.719 32.453 31.823 -0.148 0.000 0.988 26 V HN 0.764 nan 8.190 nan 0.000 0.471 27 L N 3.750 124.960 121.223 -0.022 0.000 2.456 27 L HA 0.219 4.561 4.340 0.003 0.000 0.257 27 L C 1.836 178.716 176.870 0.017 0.000 1.162 27 L CA -0.036 54.802 54.840 -0.003 0.000 0.808 27 L CB 1.251 43.316 42.059 0.011 0.000 1.136 27 L HN 0.860 nan 8.230 nan 0.000 0.466 28 S N -0.160 115.548 115.700 0.013 0.000 2.442 28 S HA -0.153 4.318 4.470 0.003 0.000 0.236 28 S C 1.153 175.773 174.600 0.033 0.000 1.007 28 S CA 1.078 59.290 58.200 0.020 0.000 0.965 28 S CB -0.504 62.703 63.200 0.013 0.000 0.773 28 S HN 0.855 nan 8.310 nan 0.000 0.504 29 N N 1.122 119.846 118.700 0.040 0.000 2.336 29 N HA 0.222 4.964 4.740 0.003 0.000 0.189 29 N C 1.202 176.757 175.510 0.075 0.000 1.113 29 N CA 0.661 53.741 53.050 0.050 0.000 0.858 29 N CB -0.362 38.152 38.487 0.045 0.000 0.970 29 N HN 0.608 nan 8.380 nan 0.000 0.471 30 G N -0.331 108.525 108.800 0.094 0.000 2.175 30 G HA2 -0.278 3.684 3.960 0.003 0.000 0.244 30 G HA3 -0.278 3.684 3.960 0.003 0.000 0.244 30 G C -0.428 174.616 174.900 0.239 0.000 0.982 30 G CA -0.064 45.126 45.100 0.149 0.000 0.641 30 G HN 0.550 nan 8.290 nan 0.000 0.527 31 N N -0.338 118.465 118.700 0.171 0.000 2.493 31 N HA 0.618 5.360 4.740 0.003 0.000 0.275 31 N C -0.185 175.384 175.510 0.098 0.000 1.186 31 N CA -0.448 52.709 53.050 0.179 0.000 0.978 31 N CB 1.142 39.692 38.487 0.106 0.000 1.184 31 N HN 0.180 nan 8.380 nan 0.000 0.487 32 I N 1.346 121.921 120.570 0.008 0.000 2.339 32 I HA 0.104 4.276 4.170 0.003 0.000 0.290 32 I C -0.226 175.840 176.117 -0.085 0.000 0.994 32 I CA -0.347 60.882 61.300 -0.120 0.000 1.191 32 I CB 1.461 39.257 38.000 -0.339 0.000 1.343 32 I HN 0.420 nan 8.210 nan 0.000 0.458 33 Q N 6.541 126.300 119.800 -0.068 0.000 2.372 33 Q HA 0.338 4.680 4.340 0.003 0.000 0.259 33 Q C 0.224 176.201 176.000 -0.038 0.000 0.993 33 Q CA -0.498 55.284 55.803 -0.035 0.000 0.854 33 Q CB 1.395 30.116 28.738 -0.029 0.000 1.231 33 Q HN 0.756 nan 8.270 nan 0.000 0.462 34 L N 2.112 123.326 121.223 -0.015 0.000 2.017 34 L HA -0.056 4.286 4.340 0.003 0.000 0.208 34 L C 1.312 178.176 176.870 -0.010 0.000 1.073 34 L CA 1.278 56.106 54.840 -0.020 0.000 0.745 34 L CB -0.411 41.622 42.059 -0.044 0.000 0.894 34 L HN 0.649 nan 8.230 nan 0.000 0.432 35 T N -3.481 111.094 114.554 0.035 0.000 2.950 35 T HA 0.285 4.637 4.350 0.003 0.000 0.288 35 T C -0.272 174.423 174.700 -0.008 0.000 1.035 35 T CA -0.840 61.269 62.100 0.016 0.000 1.028 35 T CB 2.127 71.029 68.868 0.056 0.000 1.109 35 T HN -0.066 nan 8.240 nan 0.000 0.514 36 N N 1.681 120.361 118.700 -0.034 0.000 2.422 36 N HA 0.142 4.884 4.740 0.003 0.000 0.266 36 N C 0.854 176.320 175.510 -0.074 0.000 1.007 36 N CA -0.762 52.259 53.050 -0.049 0.000 0.941 36 N CB 0.832 39.289 38.487 -0.050 0.000 1.115 36 N HN 0.475 nan 8.380 nan 0.000 0.492 37 L N 2.841 124.015 121.223 -0.082 0.000 2.362 37 L HA -0.017 4.325 4.340 0.003 0.000 0.219 37 L C 1.157 177.925 176.870 -0.170 0.000 1.134 37 L CA 0.963 55.722 54.840 -0.135 0.000 0.807 37 L CB -0.864 41.139 42.059 -0.094 0.000 0.927 37 L HN 0.589 nan 8.230 nan 0.000 0.447 38 N N -0.166 118.473 118.700 -0.102 0.000 2.230 38 N HA 0.040 4.782 4.740 0.003 0.000 0.202 38 N C 0.286 175.752 175.510 -0.074 0.000 1.119 38 N CA 0.136 53.140 53.050 -0.077 0.000 0.851 38 N CB 1.084 39.551 38.487 -0.034 0.000 0.990 38 N HN 0.342 nan 8.380 nan 0.000 0.497 39 K N 1.043 121.388 120.400 -0.091 0.000 2.221 39 K HA 0.382 4.704 4.320 0.003 0.000 0.258 39 K C -0.470 176.079 176.600 -0.085 0.000 0.944 39 K CA -0.572 55.672 56.287 -0.071 0.000 0.823 39 K CB 2.839 35.305 32.500 -0.057 0.000 1.113 39 K HN -0.260 nan 8.250 nan 0.000 0.431 40 V N 3.599 123.476 119.914 -0.061 0.000 2.555 40 V HA -0.015 4.107 4.120 0.003 0.000 0.286 40 V C 0.474 176.537 176.094 -0.051 0.000 1.044 40 V CA 0.114 62.381 62.300 -0.055 0.000 1.026 40 V CB 0.234 32.039 31.823 -0.030 0.000 0.981 40 V HN 0.954 nan 8.190 nan 0.000 0.480 41 N N 1.912 120.578 118.700 -0.056 0.000 2.735 41 N HA -0.178 4.564 4.740 0.003 0.000 0.248 41 N C 0.312 175.789 175.510 -0.054 0.000 1.083 41 N CA 0.572 53.592 53.050 -0.050 0.000 0.703 41 N CB -0.465 38.001 38.487 -0.037 0.000 1.005 41 N HN 0.719 nan 8.380 nan 0.000 0.550 42 S N 0.308 115.972 115.700 -0.061 0.000 2.549 42 S HA 0.349 4.821 4.470 0.003 0.000 0.286 42 S C 0.052 174.615 174.600 -0.062 0.000 1.314 42 S CA -0.244 57.922 58.200 -0.058 0.000 1.062 42 S CB 0.697 63.862 63.200 -0.058 0.000 0.865 42 S HN 0.187 nan 8.310 nan 0.000 0.498 43 V N 3.851 123.727 119.914 -0.063 0.000 2.709 43 V HA 0.808 4.930 4.120 0.003 0.000 0.308 43 V C 0.470 176.526 176.094 -0.063 0.000 1.062 43 V CA -0.368 61.884 62.300 -0.080 0.000 0.901 43 V CB 1.957 33.726 31.823 -0.091 0.000 1.003 43 V HN 1.056 nan 8.190 nan 0.000 0.425 44 G N 4.050 112.810 108.800 -0.067 0.000 2.732 44 G HA2 0.736 4.698 3.960 0.003 0.000 0.295 44 G HA3 0.736 4.698 3.960 0.003 0.000 0.295 44 G C -1.217 173.668 174.900 -0.025 0.000 1.456 44 G CA -0.743 44.336 45.100 -0.034 0.000 1.050 44 G HN 0.556 nan 8.290 nan 0.000 0.525 45 R N 0.608 121.120 120.500 0.019 0.000 2.744 45 R HA 0.746 5.088 4.340 0.003 0.000 0.279 45 R C -1.675 174.677 176.300 0.086 0.000 0.977 45 R CA -0.989 55.151 56.100 0.066 0.000 0.906 45 R CB 3.013 33.363 30.300 0.083 0.000 1.197 45 R HN 0.398 nan 8.270 nan 0.000 0.463 46 V N 4.396 124.359 119.914 0.081 0.000 2.577 46 V HA 0.540 4.662 4.120 0.003 0.000 0.303 46 V C -1.242 174.823 176.094 -0.047 0.000 1.042 46 V CA -0.639 61.656 62.300 -0.009 0.000 0.872 46 V CB 1.652 33.466 31.823 -0.015 0.000 0.998 46 V HN 0.564 nan 8.190 nan 0.000 0.423 47 L N 5.852 126.999 121.223 -0.126 0.000 2.341 47 L HA 0.550 4.892 4.340 0.003 0.000 0.267 47 L C -1.002 175.848 176.870 -0.034 0.000 1.009 47 L CA -0.993 53.792 54.840 -0.091 0.000 0.819 47 L CB 2.049 44.031 42.059 -0.129 0.000 1.323 47 L HN 0.696 nan 8.230 nan 0.000 0.425 48 Y N 0.991 121.271 120.300 -0.034 0.000 2.377 48 Y HA 0.245 4.797 4.550 0.003 0.000 0.330 48 Y C 0.980 176.774 175.900 -0.177 0.000 1.108 48 Y CA 0.121 58.120 58.100 -0.168 0.000 1.308 48 Y CB 1.619 39.894 38.460 -0.309 0.000 1.216 48 Y HN 0.720 nan 8.280 nan 0.000 0.518 49 A N 6.784 129.176 122.820 -0.713 0.000 1.865 49 A HA -0.176 4.146 4.320 0.003 0.000 0.217 49 A C 1.310 178.628 177.584 -0.444 0.000 1.191 49 A CA 1.286 53.007 52.037 -0.526 0.000 0.623 49 A CB -0.598 18.114 19.000 -0.479 0.000 0.826 49 A HN 0.827 nan 8.150 nan 0.000 0.444 50 M N 1.881 121.091 119.600 -0.650 0.000 2.219 50 M HA 0.225 4.707 4.480 0.003 0.000 0.353 50 M C -2.438 173.856 176.300 -0.010 0.000 1.304 50 M CA -2.033 53.122 55.300 -0.241 0.000 1.115 50 M CB 0.996 33.527 32.600 -0.115 0.000 1.664 50 M HN 0.065 nan 8.290 nan 0.000 0.459 51 P HA 0.174 nan 4.420 nan 0.000 0.280 51 P C -1.231 176.125 177.300 0.094 0.000 1.244 51 P CA -0.346 62.773 63.100 0.032 0.000 0.784 51 P CB 0.935 32.621 31.700 -0.022 0.000 0.913 52 V N 4.406 124.408 119.914 0.147 0.000 2.481 52 V HA 0.336 4.457 4.120 0.003 0.000 0.286 52 V C 1.069 177.235 176.094 0.119 0.000 1.042 52 V CA -0.651 61.765 62.300 0.194 0.000 0.928 52 V CB 1.304 33.340 31.823 0.355 0.000 0.986 52 V HN 0.542 nan 8.190 nan 0.000 0.462 53 R N 4.687 125.242 120.500 0.092 0.000 2.296 53 R HA 0.313 4.655 4.340 0.003 0.000 0.327 53 R C 0.874 177.223 176.300 0.082 0.000 1.137 53 R CA -0.288 55.823 56.100 0.018 0.000 1.020 53 R CB 0.375 30.669 30.300 -0.011 0.000 1.110 53 R HN 0.884 nan 8.270 nan 0.000 0.499 54 I N 2.052 122.685 120.570 0.105 0.000 2.761 54 I HA 0.180 4.352 4.170 0.003 0.000 0.261 54 I C 0.192 176.513 176.117 0.339 0.000 1.198 54 I CA -0.081 61.366 61.300 0.245 0.000 1.482 54 I CB -0.110 38.066 38.000 0.292 0.000 1.100 54 I HN 0.382 nan 8.210 nan 0.000 0.445 55 W N 0.537 121.890 121.300 0.089 0.000 3.372 55 W HA 0.630 5.291 4.660 0.003 0.000 0.315 55 W C -1.598 174.958 176.519 0.062 0.000 1.223 55 W CA -1.232 56.162 57.345 0.081 0.000 1.202 55 W CB 0.725 30.232 29.460 0.079 0.000 1.367 55 W HN -0.245 nan 8.180 nan 0.000 0.531 56 S N 1.198 117.067 115.700 0.283 0.000 2.462 56 S HA 0.334 4.806 4.470 0.003 0.000 0.294 56 S C 1.090 175.854 174.600 0.273 0.000 1.144 56 S CA 0.203 58.470 58.200 0.112 0.000 1.088 56 S CB 1.435 64.696 63.200 0.102 0.000 1.009 56 S HN 0.490 nan 8.310 nan 0.000 0.484 57 S N 4.293 120.054 115.700 0.102 0.000 2.436 57 S HA 0.036 4.508 4.470 0.003 0.000 0.228 57 S C 1.860 176.556 174.600 0.161 0.000 1.014 57 S CA 0.535 58.878 58.200 0.238 0.000 0.950 57 S CB -0.439 62.822 63.200 0.101 0.000 0.784 57 S HN 0.810 nan 8.310 nan 0.000 0.504 58 A N 2.170 125.047 122.820 0.095 0.000 1.930 58 A HA 0.047 4.369 4.320 0.003 0.000 0.215 58 A C 2.420 180.053 177.584 0.083 0.000 1.176 58 A CA 1.692 53.773 52.037 0.073 0.000 0.632 58 A CB -1.064 17.962 19.000 0.044 0.000 0.819 58 A HN 0.692 nan 8.150 nan 0.000 0.445 59 T N -5.057 109.558 114.554 0.101 0.000 3.015 59 T HA 0.411 4.763 4.350 0.003 0.000 0.250 59 T C 1.466 176.236 174.700 0.117 0.000 1.057 59 T CA 1.083 63.240 62.100 0.095 0.000 1.066 59 T CB 0.229 69.150 68.868 0.089 0.000 0.959 59 T HN 1.608 nan 8.240 nan 0.000 0.488 60 G N 1.793 110.698 108.800 0.174 0.000 2.148 60 G HA2 -0.271 3.690 3.960 0.003 0.000 0.254 60 G HA3 -0.271 3.690 3.960 0.003 0.000 0.254 60 G C -0.138 174.864 174.900 0.170 0.000 0.981 60 G CA 0.049 45.257 45.100 0.180 0.000 0.670 60 G HN 0.670 nan 8.290 nan 0.000 0.528 61 N N -0.790 118.026 118.700 0.194 0.000 2.513 61 N HA 0.519 5.260 4.740 0.003 0.000 0.274 61 N C -0.116 175.552 175.510 0.263 0.000 1.189 61 N CA -0.283 52.875 53.050 0.180 0.000 0.975 61 N CB 1.545 40.118 38.487 0.143 0.000 1.157 61 N HN 0.080 nan 8.380 nan 0.000 0.465 62 V N 0.871 120.923 119.914 0.230 0.000 2.864 62 V HA 0.624 4.746 4.120 0.003 0.000 0.314 62 V C -0.048 176.216 176.094 0.282 0.000 1.073 62 V CA -0.893 61.587 62.300 0.300 0.000 0.956 62 V CB 1.673 33.650 31.823 0.257 0.000 1.023 62 V HN 0.762 nan 8.190 nan 0.000 0.435 63 A N 2.293 125.314 122.820 0.335 0.000 2.302 63 A HA 0.762 5.084 4.320 0.003 0.000 0.285 63 A C 0.203 178.035 177.584 0.413 0.000 1.105 63 A CA -0.204 52.026 52.037 0.322 0.000 0.816 63 A CB 0.733 19.927 19.000 0.322 0.000 1.067 63 A HN 0.738 nan 8.150 nan 0.000 0.489 64 S N -0.354 115.529 115.700 0.305 0.000 2.593 64 S HA 0.829 5.300 4.470 0.003 0.000 0.297 64 S C -0.893 173.890 174.600 0.305 0.000 1.112 64 S CA -0.252 58.105 58.200 0.262 0.000 1.043 64 S CB 0.823 64.078 63.200 0.092 0.000 1.054 64 S HN 0.906 nan 8.310 nan 0.000 0.516 65 F N 0.731 120.746 119.950 0.107 0.000 2.641 65 F HA 0.793 5.322 4.527 0.003 0.000 0.308 65 F C -1.821 173.926 175.800 -0.090 0.000 1.105 65 F CA -1.356 56.583 58.000 -0.101 0.000 0.964 65 F CB 0.845 39.738 39.000 -0.179 0.000 1.294 65 F HN 0.376 nan 8.300 nan 0.000 0.442 66 L N 2.605 123.832 121.223 0.008 0.000 2.376 66 L HA 0.823 5.165 4.340 0.003 0.000 0.275 66 L C -1.006 175.845 176.870 -0.032 0.000 0.987 66 L CA 0.083 54.917 54.840 -0.010 0.000 0.828 66 L CB 1.808 43.821 42.059 -0.077 0.000 1.249 66 L HN 0.993 nan 8.230 nan 0.000 0.409 67 T N 3.091 117.738 114.554 0.156 0.000 2.952 67 T HA 0.680 5.032 4.350 0.003 0.000 0.305 67 T C -1.468 173.359 174.700 0.211 0.000 1.064 67 T CA -0.308 61.940 62.100 0.247 0.000 1.008 67 T CB 1.318 70.538 68.868 0.587 0.000 1.078 67 T HN 0.695 nan 8.240 nan 0.000 0.459 68 S N 2.909 118.745 115.700 0.226 0.000 2.542 68 S HA 0.966 5.438 4.470 0.003 0.000 0.293 68 S C -1.623 173.163 174.600 0.311 0.000 1.089 68 S CA -0.633 57.608 58.200 0.069 0.000 0.961 68 S CB 0.601 63.811 63.200 0.016 0.000 1.062 68 S HN 0.658 nan 8.310 nan 0.000 0.483 69 F N 0.206 120.280 119.950 0.207 0.000 2.719 69 F HA 0.767 5.296 4.527 0.003 0.000 0.309 69 F C -0.827 175.031 175.800 0.097 0.000 1.138 69 F CA -0.973 57.168 58.000 0.236 0.000 0.943 69 F CB 0.909 40.072 39.000 0.271 0.000 1.304 69 F HN 0.464 nan 8.300 nan 0.000 0.445 70 S N 1.497 117.398 115.700 0.336 0.000 2.526 70 S HA 0.917 5.388 4.470 0.003 0.000 0.293 70 S C -1.208 173.485 174.600 0.155 0.000 1.092 70 S CA -0.577 57.688 58.200 0.110 0.000 0.980 70 S CB 1.989 65.199 63.200 0.017 0.000 1.048 70 S HN 1.307 nan 8.310 nan 0.000 0.483 71 F N -0.659 119.318 119.950 0.046 0.000 2.706 71 F HA 0.907 5.436 4.527 0.003 0.000 0.328 71 F C -0.749 175.064 175.800 0.022 0.000 1.123 71 F CA -1.061 56.928 58.000 -0.018 0.000 0.978 71 F CB 1.305 40.240 39.000 -0.108 0.000 1.404 71 F HN 0.800 nan 8.300 nan 0.000 0.497 72 E N 1.627 122.051 120.200 0.373 0.000 2.311 72 E HA 0.439 4.790 4.350 0.003 0.000 0.281 72 E C -2.073 174.683 176.600 0.260 0.000 0.905 72 E CA -0.767 55.780 56.400 0.245 0.000 0.778 72 E CB 1.888 31.650 29.700 0.103 0.000 1.240 72 E HN 0.819 nan 8.360 nan 0.000 0.410 73 M N 3.579 123.329 119.600 0.250 0.000 2.294 73 M HA 0.421 4.903 4.480 0.003 0.000 0.335 73 M C -0.740 175.588 176.300 0.047 0.000 1.079 73 M CA -0.808 54.570 55.300 0.131 0.000 0.982 73 M CB 1.923 34.648 32.600 0.208 0.000 1.651 73 M HN 0.338 nan 8.290 nan 0.000 0.437 74 K N 1.913 122.297 120.400 -0.027 0.000 2.443 74 K HA 0.361 4.683 4.320 0.003 0.000 0.252 74 K C -1.535 175.043 176.600 -0.036 0.000 0.933 74 K CA -0.565 55.711 56.287 -0.018 0.000 0.792 74 K CB 1.477 33.972 32.500 -0.008 0.000 1.185 74 K HN 0.432 nan 8.250 nan 0.000 0.425 75 D N 3.344 123.739 120.400 -0.009 0.000 2.382 75 D HA 0.199 4.841 4.640 0.003 0.000 0.245 75 D C 0.116 176.425 176.300 0.015 0.000 1.120 75 D CA 0.132 54.135 54.000 0.005 0.000 0.890 75 D CB 0.513 41.324 40.800 0.018 0.000 1.201 75 D HN 0.552 nan 8.370 nan 0.000 0.433 76 I N -2.346 118.248 120.570 0.041 0.000 2.693 76 I HA 0.490 4.661 4.170 0.003 0.000 0.303 76 I C 0.004 176.176 176.117 0.091 0.000 1.025 76 I CA -1.290 60.051 61.300 0.067 0.000 1.086 76 I CB 1.780 39.834 38.000 0.091 0.000 1.268 76 I HN -0.026 nan 8.210 nan 0.000 0.440 77 K N 3.360 123.800 120.400 0.066 0.000 2.436 77 K HA 0.032 4.354 4.320 0.003 0.000 0.275 77 K C 0.006 176.589 176.600 -0.029 0.000 0.999 77 K CA 0.790 57.090 56.287 0.021 0.000 0.980 77 K CB 0.227 32.730 32.500 0.004 0.000 0.919 77 K HN 0.902 nan 8.250 nan 0.000 0.484 78 D N 0.225 120.561 120.400 -0.105 0.000 2.495 78 D HA -0.240 4.401 4.640 0.003 0.000 0.175 78 D C -0.631 175.441 176.300 -0.381 0.000 1.040 78 D CA 1.609 55.441 54.000 -0.279 0.000 1.049 78 D CB -0.939 39.592 40.800 -0.448 0.000 1.105 78 D HN 0.407 nan 8.370 nan 0.000 0.457 79 Y N 1.073 121.372 120.300 -0.002 0.000 2.487 79 Y HA 0.415 4.966 4.550 0.002 0.000 0.337 79 Y C 0.679 176.582 175.900 0.004 0.000 1.076 79 Y CA -0.934 57.163 58.100 -0.004 0.000 1.115 79 Y CB 0.908 39.361 38.460 -0.011 0.000 1.235 79 Y HN -0.312 nan 8.280 nan 0.000 0.468 80 D N 3.436 123.946 120.400 0.183 0.000 2.351 80 D HA 0.163 4.805 4.640 0.003 0.000 0.251 80 D C -2.512 173.857 176.300 0.116 0.000 1.137 80 D CA -1.654 52.423 54.000 0.128 0.000 0.879 80 D CB 0.912 41.782 40.800 0.116 0.000 1.181 80 D HN 0.161 nan 8.370 nan 0.000 0.448 81 P HA 0.221 nan 4.420 nan 0.000 0.266 81 P C -1.095 176.285 177.300 0.134 0.000 1.419 81 P CA 0.185 63.339 63.100 0.090 0.000 1.112 81 P CB 0.348 32.096 31.700 0.080 0.000 1.438 82 A N 2.639 125.525 122.820 0.110 0.000 2.556 82 A HA 0.479 4.801 4.320 0.003 0.000 0.294 82 A C 0.199 177.896 177.584 0.188 0.000 1.091 82 A CA -0.460 51.659 52.037 0.136 0.000 0.704 82 A CB 1.269 20.252 19.000 -0.027 0.000 1.300 82 A HN 0.263 nan 8.150 nan 0.000 0.406 83 D N -0.235 120.280 120.400 0.192 0.000 2.454 83 D HA 0.395 5.037 4.640 0.003 0.000 0.214 83 D C 0.777 177.181 176.300 0.173 0.000 1.088 83 D CA 1.527 55.618 54.000 0.153 0.000 0.855 83 D CB 1.217 42.058 40.800 0.068 0.000 1.025 83 D HN 1.217 nan 8.370 nan 0.000 0.502 84 G N 0.627 109.525 108.800 0.163 0.000 2.353 84 G HA2 0.053 4.015 3.960 0.003 0.000 0.424 84 G HA3 0.053 4.015 3.960 0.003 0.000 0.424 84 G C -1.406 173.398 174.900 -0.159 0.000 1.320 84 G CA -0.906 44.260 45.100 0.110 0.000 0.995 84 G HN 0.026 nan 8.290 nan 0.000 0.580 85 I N 0.078 120.595 120.570 -0.089 0.000 2.797 85 I HA 0.800 4.972 4.170 0.003 0.000 0.307 85 I C -0.129 176.008 176.117 0.033 0.000 1.033 85 I CA -1.146 60.056 61.300 -0.164 0.000 1.071 85 I CB 2.181 39.960 38.000 -0.368 0.000 1.255 85 I HN 0.653 nan 8.210 nan 0.000 0.445 86 I N 3.462 124.061 120.570 0.048 0.000 2.610 86 I HA 0.322 4.494 4.170 0.003 0.000 0.289 86 I C -1.725 174.532 176.117 0.233 0.000 1.163 86 I CA -0.560 60.822 61.300 0.137 0.000 1.044 86 I CB 1.924 39.890 38.000 -0.055 0.000 1.251 86 I HN 0.434 nan 8.210 nan 0.000 0.424 87 F N 10.012 130.027 119.950 0.109 0.000 2.404 87 F HA 0.617 5.146 4.527 0.003 0.000 0.358 87 F C -1.155 174.667 175.800 0.036 0.000 1.120 87 F CA -0.836 57.063 58.000 -0.168 0.000 1.144 87 F CB 0.585 39.485 39.000 -0.167 0.000 1.133 87 F HN 0.310 nan 8.300 nan 0.000 0.495 88 F N 5.413 124.908 119.950 -0.758 0.000 2.631 88 F HA 0.855 5.383 4.527 0.002 0.000 0.328 88 F C -1.700 173.659 175.800 -0.735 0.000 1.067 88 F CA -2.206 55.422 58.000 -0.619 0.000 0.969 88 F CB 1.004 39.782 39.000 -0.370 0.000 1.332 88 F HN 0.212 nan 8.300 nan 0.000 0.490 89 I N 1.651 121.949 120.570 -0.453 0.000 2.533 89 I HA 0.804 4.976 4.170 0.003 0.000 0.290 89 I C -0.612 175.351 176.117 -0.256 0.000 1.056 89 I CA -0.944 59.947 61.300 -0.683 0.000 1.057 89 I CB 1.691 39.258 38.000 -0.723 0.000 1.240 89 I HN 1.042 nan 8.210 nan 0.000 0.423 90 A N 6.353 129.002 122.820 -0.285 0.000 2.609 90 A HA 0.867 5.189 4.320 0.003 0.000 0.291 90 A C -2.991 174.468 177.584 -0.208 0.000 1.096 90 A CA -1.599 50.358 52.037 -0.134 0.000 0.684 90 A CB 1.537 20.603 19.000 0.111 0.000 1.282 90 A HN 0.374 nan 8.150 nan 0.000 0.412 91 P HA 0.040 nan 4.420 nan 0.000 0.269 91 P C 0.573 177.802 177.300 -0.118 0.000 1.211 91 P CA 0.443 63.434 63.100 -0.181 0.000 0.781 91 P CB 0.391 31.986 31.700 -0.176 0.000 0.877 92 E N 1.531 121.671 120.200 -0.099 0.000 2.265 92 E HA -0.226 4.126 4.350 0.003 0.000 0.196 92 E C 0.643 177.208 176.600 -0.060 0.000 0.996 92 E CA 1.173 57.525 56.400 -0.080 0.000 0.832 92 E CB -0.614 29.043 29.700 -0.072 0.000 0.756 92 E HN 0.458 nan 8.360 nan 0.000 0.491 93 D N 1.371 121.742 120.400 -0.048 0.000 2.319 93 D HA -0.050 4.591 4.640 0.003 0.000 0.230 93 D C 0.224 176.512 176.300 -0.020 0.000 1.094 93 D CA 0.049 54.031 54.000 -0.030 0.000 0.856 93 D CB -0.252 40.537 40.800 -0.018 0.000 0.915 93 D HN -0.029 nan 8.370 nan 0.000 0.517 94 T N 0.514 115.056 114.554 -0.021 0.000 2.928 94 T HA 0.083 4.435 4.350 0.003 0.000 0.305 94 T C -0.294 174.410 174.700 0.007 0.000 1.035 94 T CA 0.187 62.290 62.100 0.006 0.000 1.145 94 T CB 0.525 69.421 68.868 0.045 0.000 0.963 94 T HN 0.076 nan 8.240 nan 0.000 0.545 95 Q N 3.074 122.874 119.800 -0.000 0.000 2.456 95 Q HA 0.412 4.753 4.340 0.003 0.000 0.284 95 Q C -0.326 175.652 176.000 -0.037 0.000 1.061 95 Q CA -0.769 55.026 55.803 -0.013 0.000 0.799 95 Q CB 2.001 30.731 28.738 -0.013 0.000 1.445 95 Q HN 0.724 nan 8.270 nan 0.000 0.411 96 I N 2.830 123.372 120.570 -0.048 0.000 2.668 96 I HA 0.031 4.202 4.170 0.003 0.000 0.285 96 I C -1.822 174.256 176.117 -0.065 0.000 1.168 96 I CA -1.266 59.986 61.300 -0.080 0.000 1.424 96 I CB 0.014 37.972 38.000 -0.070 0.000 1.377 96 I HN 0.175 nan 8.210 nan 0.000 0.560 97 P HA -0.053 nan 4.420 nan 0.000 0.261 97 P C -0.435 176.842 177.300 -0.039 0.000 1.173 97 P CA 0.023 63.091 63.100 -0.053 0.000 0.760 97 P CB 0.421 32.082 31.700 -0.066 0.000 0.783 98 A N 3.990 126.795 122.820 -0.024 0.000 2.546 98 A HA 0.410 4.732 4.320 0.003 0.000 0.243 98 A C 1.540 179.113 177.584 -0.018 0.000 1.063 98 A CA 0.492 52.518 52.037 -0.019 0.000 0.757 98 A CB -0.997 17.996 19.000 -0.012 0.000 0.991 98 A HN 0.919 nan 8.150 nan 0.000 0.503 99 G N 1.752 110.542 108.800 -0.018 0.000 2.225 99 G HA2 -0.184 3.777 3.960 0.003 0.000 0.267 99 G HA3 -0.184 3.777 3.960 0.003 0.000 0.267 99 G C 0.536 175.425 174.900 -0.018 0.000 1.024 99 G CA 0.778 45.869 45.100 -0.015 0.000 0.784 99 G HN 1.933 nan 8.290 nan 0.000 0.507 100 S N -0.515 115.167 115.700 -0.029 0.000 2.546 100 S HA 0.316 4.788 4.470 0.003 0.000 0.290 100 S C 1.860 176.442 174.600 -0.030 0.000 1.290 100 S CA 0.138 58.315 58.200 -0.038 0.000 1.069 100 S CB 0.080 63.242 63.200 -0.063 0.000 0.846 100 S HN 1.154 nan 8.310 nan 0.000 0.495 101 I N 2.909 123.467 120.570 -0.019 0.000 3.684 101 I HA 0.380 4.552 4.170 0.003 0.000 0.304 101 I C 1.253 177.357 176.117 -0.021 0.000 1.278 101 I CA 0.069 61.363 61.300 -0.010 0.000 1.272 101 I CB -1.204 36.805 38.000 0.014 0.000 1.029 101 I HN 0.868 nan 8.210 nan 0.000 0.458 102 G N 1.840 110.615 108.800 -0.041 0.000 2.574 102 G HA2 -0.101 3.861 3.960 0.003 0.000 0.286 102 G HA3 -0.101 3.861 3.960 0.003 0.000 0.286 102 G C 0.711 175.592 174.900 -0.033 0.000 1.212 102 G CA 0.365 45.430 45.100 -0.058 0.000 0.979 102 G HN 1.508 nan 8.290 nan 0.000 0.557 103 G N -1.367 107.412 108.800 -0.035 0.000 2.582 103 G HA2 0.175 4.137 3.960 0.003 0.000 0.288 103 G HA3 0.175 4.137 3.960 0.003 0.000 0.288 103 G C 1.882 176.803 174.900 0.035 0.000 1.247 103 G CA 2.068 47.160 45.100 -0.012 0.000 0.972 103 G HN 2.484 nan 8.290 nan 0.000 0.557 104 G N -0.394 108.495 108.800 0.149 0.000 2.653 104 G HA2 0.172 4.134 3.960 0.003 0.000 0.212 104 G HA3 0.172 4.134 3.960 0.003 0.000 0.212 104 G C 1.774 176.722 174.900 0.081 0.000 1.138 104 G CA 2.247 47.509 45.100 0.270 0.000 0.782 104 G HN 1.899 nan 8.290 nan 0.000 0.535 105 T N -1.553 112.989 114.554 -0.020 0.000 3.085 105 T HA 0.137 4.489 4.350 0.003 0.000 0.263 105 T C 1.609 176.163 174.700 -0.243 0.000 1.127 105 T CA 0.479 62.457 62.100 -0.204 0.000 1.103 105 T CB -0.149 68.645 68.868 -0.123 0.000 0.921 105 T HN 0.403 nan 8.240 nan 0.000 0.510 106 L N 0.088 121.201 121.223 -0.183 0.000 4.625 106 L HA -0.266 4.076 4.340 0.003 0.000 0.428 106 L C 1.589 178.277 176.870 -0.304 0.000 1.129 106 L CA 0.510 55.213 54.840 -0.228 0.000 0.978 106 L CB -2.150 39.764 42.059 -0.242 0.000 2.043 106 L HN 0.696 nan 8.230 nan 0.000 0.847 107 G N -1.015 107.620 108.800 -0.275 0.000 2.179 107 G HA2 -0.324 3.638 3.960 0.003 0.000 0.260 107 G HA3 -0.324 3.638 3.960 0.003 0.000 0.260 107 G C 0.491 175.145 174.900 -0.411 0.000 0.977 107 G CA 0.663 45.589 45.100 -0.290 0.000 0.641 107 G HN 1.059 nan 8.290 nan 0.000 0.533 108 V N -1.681 117.904 119.914 -0.548 0.000 3.477 108 V HA 0.696 4.818 4.120 0.003 0.000 0.297 108 V C 0.749 176.543 176.094 -0.500 0.000 1.433 108 V CA 1.154 63.009 62.300 -0.741 0.000 1.052 108 V CB 0.162 31.152 31.823 -1.388 0.000 0.895 108 V HN 1.494 nan 8.190 nan 0.000 0.438 109 S N 0.597 116.120 115.700 -0.295 0.000 2.732 109 S HA 0.696 5.168 4.470 0.003 0.000 0.293 109 S C -0.817 173.738 174.600 -0.074 0.000 1.159 109 S CA -0.105 58.040 58.200 -0.092 0.000 0.847 109 S CB 2.090 65.262 63.200 -0.047 0.000 1.169 109 S HN 0.504 nan 8.310 nan 0.000 0.501 110 D N -0.140 120.247 120.400 -0.021 0.000 2.506 110 D HA 0.360 5.002 4.640 0.003 0.000 0.272 110 D C 1.184 177.495 176.300 0.018 0.000 1.214 110 D CA -0.361 53.636 54.000 -0.004 0.000 1.067 110 D CB -0.782 40.026 40.800 0.014 0.000 1.117 110 D HN 0.437 nan 8.370 nan 0.000 0.578 111 T N -0.460 114.125 114.554 0.050 0.000 2.699 111 T HA -0.152 4.200 4.350 0.003 0.000 0.268 111 T C 1.438 176.260 174.700 0.203 0.000 1.036 111 T CA 1.324 63.490 62.100 0.110 0.000 1.147 111 T CB -0.167 68.748 68.868 0.078 0.000 0.862 111 T HN 0.371 nan 8.240 nan 0.000 0.446 112 K N 0.591 121.080 120.400 0.148 0.000 2.365 112 K HA 0.117 4.439 4.320 0.003 0.000 0.199 112 K C 1.747 178.481 176.600 0.224 0.000 1.045 112 K CA 0.808 57.211 56.287 0.193 0.000 0.962 112 K CB -0.355 32.205 32.500 0.101 0.000 0.759 112 K HN 0.560 nan 8.250 nan 0.000 0.469 113 G N 0.757 109.581 108.800 0.040 0.000 2.134 113 G HA2 -0.214 3.748 3.960 0.003 0.000 0.209 113 G HA3 -0.214 3.748 3.960 0.003 0.000 0.209 113 G C 0.116 174.991 174.900 -0.043 0.000 0.993 113 G CA 0.100 45.075 45.100 -0.208 0.000 0.669 113 G HN 0.556 nan 8.290 nan 0.000 0.519 114 A N -0.472 122.358 122.820 0.016 0.000 2.303 114 A HA 1.039 5.361 4.320 0.003 0.000 0.317 114 A C 0.737 178.376 177.584 0.091 0.000 1.149 114 A CA 0.583 52.639 52.037 0.030 0.000 0.822 114 A CB 1.630 20.634 19.000 0.007 0.000 1.131 114 A HN 2.030 nan 8.150 nan 0.000 0.493 115 G N -0.583 108.284 108.800 0.111 0.000 2.495 115 G HA2 0.475 4.437 3.960 0.003 0.000 0.294 115 G HA3 0.475 4.437 3.960 0.003 0.000 0.294 115 G C -1.611 173.361 174.900 0.120 0.000 1.397 115 G CA -0.622 44.618 45.100 0.233 0.000 0.790 115 G HN 0.961 nan 8.290 nan 0.000 0.486 116 H N -0.102 119.041 119.070 0.123 0.000 2.725 116 H HA 0.621 5.179 4.556 0.003 0.000 0.283 116 H C -0.767 174.640 175.328 0.133 0.000 1.110 116 H CA -0.875 55.175 56.048 0.002 0.000 1.289 116 H CB 0.282 30.055 29.762 0.019 0.000 1.400 116 H HN 0.568 nan 8.280 nan 0.000 0.493 117 F N 1.773 121.775 119.950 0.086 0.000 2.900 117 F HA 0.552 5.081 4.527 0.003 0.000 0.321 117 F C -2.460 173.335 175.800 -0.008 0.000 1.160 117 F CA -1.029 56.962 58.000 -0.016 0.000 0.890 117 F CB 0.689 39.663 39.000 -0.042 0.000 1.334 117 F HN 0.017 nan 8.300 nan 0.000 0.459 118 V N 0.706 120.730 119.914 0.183 0.000 2.808 118 V HA 0.957 5.079 4.120 0.003 0.000 0.308 118 V C -0.204 175.998 176.094 0.181 0.000 1.099 118 V CA 0.051 62.401 62.300 0.083 0.000 0.920 118 V CB 1.301 33.121 31.823 -0.005 0.000 1.014 118 V HN 1.551 nan 8.190 nan 0.000 0.425 119 G N 2.239 111.161 108.800 0.203 0.000 2.441 119 G HA2 0.548 4.510 3.960 0.003 0.000 0.294 119 G HA3 0.548 4.510 3.960 0.003 0.000 0.294 119 G C -2.049 172.960 174.900 0.182 0.000 1.393 119 G CA -0.468 44.724 45.100 0.153 0.000 0.796 119 G HN 0.613 nan 8.290 nan 0.000 0.494 120 V N 1.110 121.164 119.914 0.232 0.000 2.370 120 V HA 0.538 4.660 4.120 0.003 0.000 0.283 120 V C 0.109 176.218 176.094 0.025 0.000 1.023 120 V CA -0.614 61.770 62.300 0.140 0.000 0.857 120 V CB 0.932 32.919 31.823 0.274 0.000 0.985 120 V HN 0.932 nan 8.190 nan 0.000 0.443 121 E N 3.794 123.885 120.200 -0.182 0.000 2.222 121 E HA 0.732 5.083 4.350 0.003 0.000 0.267 121 E C -1.657 174.563 176.600 -0.633 0.000 0.963 121 E CA -0.782 55.504 56.400 -0.191 0.000 0.837 121 E CB 1.799 31.454 29.700 -0.076 0.000 1.183 121 E HN 0.404 nan 8.360 nan 0.000 0.403 122 F N 0.910 120.780 119.950 -0.133 0.000 2.676 122 F HA 0.241 4.769 4.527 0.001 0.000 0.371 122 F C -0.525 175.253 175.800 -0.036 0.000 1.141 122 F CA -0.963 56.929 58.000 -0.181 0.000 1.133 122 F CB 1.329 40.153 39.000 -0.293 0.000 1.376 122 F HN 0.391 nan 8.300 nan 0.000 0.491 123 D N 1.680 122.039 120.400 -0.069 0.000 2.280 123 D HA 0.172 4.814 4.640 0.003 0.000 0.243 123 D C 0.876 177.205 176.300 0.048 0.000 1.129 123 D CA 0.165 54.087 54.000 -0.130 0.000 0.848 123 D CB 1.615 42.052 40.800 -0.605 0.000 1.107 123 D HN 0.566 nan 8.370 nan 0.000 0.471 124 T N 1.031 115.702 114.554 0.196 0.000 3.176 124 T HA 0.176 4.528 4.350 0.003 0.000 0.263 124 T C -0.094 174.777 174.700 0.284 0.000 1.021 124 T CA -0.415 61.828 62.100 0.238 0.000 0.905 124 T CB -0.314 68.703 68.868 0.248 0.000 1.057 124 T HN 0.334 nan 8.240 nan 0.000 0.558 125 Y N 0.888 121.275 120.300 0.144 0.000 2.399 125 Y HA 0.533 5.085 4.550 0.003 0.000 0.327 125 Y C -0.757 175.261 175.900 0.196 0.000 1.111 125 Y CA -1.119 57.070 58.100 0.149 0.000 1.047 125 Y CB 2.104 40.639 38.460 0.125 0.000 1.259 125 Y HN 0.060 nan 8.280 nan 0.000 0.434 126 S N 4.859 120.367 115.700 -0.320 0.000 2.405 126 S HA 0.304 4.776 4.470 0.003 0.000 0.291 126 S C -0.891 173.608 174.600 -0.168 0.000 1.137 126 S CA -0.412 57.708 58.200 -0.134 0.000 1.061 126 S CB -0.688 62.424 63.200 -0.147 0.000 1.001 126 S HN 0.703 nan 8.310 nan 0.000 0.507 127 N N 3.049 121.826 118.700 0.128 0.000 2.500 127 N HA 0.143 4.885 4.740 0.003 0.000 0.236 127 N C 1.166 176.683 175.510 0.011 0.000 1.022 127 N CA -0.334 52.803 53.050 0.146 0.000 0.935 127 N CB 1.303 39.945 38.487 0.258 0.000 1.147 127 N HN 0.624 nan 8.380 nan 0.000 0.512 128 S N 1.576 117.255 115.700 -0.035 0.000 2.419 128 S HA -0.262 4.210 4.470 0.003 0.000 0.235 128 S C 1.591 176.135 174.600 -0.093 0.000 1.019 128 S CA 0.926 59.096 58.200 -0.050 0.000 0.982 128 S CB -0.212 62.962 63.200 -0.044 0.000 0.789 128 S HN 0.720 nan 8.310 nan 0.000 0.490 129 E N 0.512 120.582 120.200 -0.216 0.000 2.338 129 E HA -0.175 4.176 4.350 0.003 0.000 0.197 129 E C 0.325 176.715 176.600 -0.350 0.000 1.007 129 E CA 0.925 57.121 56.400 -0.341 0.000 0.849 129 E CB -0.433 28.961 29.700 -0.510 0.000 0.774 129 E HN 0.763 nan 8.360 nan 0.000 0.506 130 Y N 0.637 120.969 120.300 0.053 0.000 2.612 130 Y HA 0.299 4.851 4.550 0.002 0.000 0.250 130 Y C -0.007 175.917 175.900 0.039 0.000 1.175 130 Y CA -1.185 56.946 58.100 0.053 0.000 1.205 130 Y CB 0.015 38.521 38.460 0.076 0.000 1.201 130 Y HN -0.107 nan 8.280 nan 0.000 0.532 131 N N 1.237 119.997 118.700 0.101 0.000 2.758 131 N HA -0.190 4.552 4.740 0.003 0.000 0.248 131 N C -1.061 174.468 175.510 0.031 0.000 1.076 131 N CA 0.909 53.989 53.050 0.050 0.000 0.696 131 N CB -0.874 37.641 38.487 0.046 0.000 0.979 131 N HN 0.350 nan 8.380 nan 0.000 0.550 132 D N 0.551 120.977 120.400 0.042 0.000 2.372 132 D HA 0.281 4.923 4.640 0.003 0.000 0.243 132 D C -1.782 174.426 176.300 -0.154 0.000 1.121 132 D CA -0.882 53.100 54.000 -0.029 0.000 0.898 132 D CB 0.569 41.436 40.800 0.112 0.000 1.202 132 D HN 0.102 nan 8.370 nan 0.000 0.428 133 P HA 0.112 nan 4.420 nan 0.000 0.272 133 P C -1.816 175.402 177.300 -0.137 0.000 1.230 133 P CA -0.885 62.056 63.100 -0.266 0.000 0.788 133 P CB 0.327 31.790 31.700 -0.395 0.000 0.949 134 P HA -0.072 nan 4.420 nan 0.000 0.230 134 P C 0.252 177.557 177.300 0.008 0.000 1.158 134 P CA 1.252 64.332 63.100 -0.033 0.000 0.769 134 P CB -0.002 31.683 31.700 -0.025 0.000 0.807 135 T N -3.744 110.846 114.554 0.061 0.000 2.883 135 T HA 0.370 4.722 4.350 0.003 0.000 0.284 135 T C -0.268 174.610 174.700 0.297 0.000 1.041 135 T CA -0.858 61.317 62.100 0.126 0.000 1.007 135 T CB 0.932 69.866 68.868 0.110 0.000 1.220 135 T HN -0.293 nan 8.240 nan 0.000 0.552 136 D N 1.885 122.438 120.400 0.255 0.000 2.419 136 D HA 0.295 4.937 4.640 0.003 0.000 0.236 136 D C 0.252 176.842 176.300 0.484 0.000 1.165 136 D CA 0.755 54.947 54.000 0.320 0.000 0.882 136 D CB 0.140 41.054 40.800 0.190 0.000 1.201 136 D HN 0.824 nan 8.370 nan 0.000 0.443 137 H N -2.635 116.666 119.070 0.385 0.000 3.037 137 H HA 0.445 5.002 4.556 0.002 0.000 0.336 137 H C -1.539 173.886 175.328 0.162 0.000 1.323 137 H CA -0.939 55.285 56.048 0.293 0.000 1.159 137 H CB -0.104 29.751 29.762 0.156 0.000 1.882 137 H HN 0.068 nan 8.280 nan 0.000 0.535 138 V N 0.838 120.776 119.914 0.040 0.000 2.532 138 V HA 0.711 4.832 4.120 0.003 0.000 0.295 138 V C 0.666 176.694 176.094 -0.110 0.000 1.041 138 V CA 0.165 62.270 62.300 -0.326 0.000 0.926 138 V CB 1.438 32.976 31.823 -0.477 0.000 0.992 138 V HN 1.043 nan 8.190 nan 0.000 0.457 139 G N 3.545 112.250 108.800 -0.158 0.000 2.660 139 G HA2 0.687 4.649 3.960 0.003 0.000 0.294 139 G HA3 0.687 4.649 3.960 0.003 0.000 0.294 139 G C -1.538 173.350 174.900 -0.019 0.000 1.369 139 G CA -0.609 44.486 45.100 -0.008 0.000 0.912 139 G HN 0.385 nan 8.290 nan 0.000 0.479 140 I N 1.850 122.438 120.570 0.031 0.000 2.339 140 I HA 0.343 4.515 4.170 0.003 0.000 0.290 140 I C -0.999 175.158 176.117 0.067 0.000 0.994 140 I CA -0.927 60.408 61.300 0.058 0.000 1.191 140 I CB 1.339 39.376 38.000 0.062 0.000 1.343 140 I HN 0.302 nan 8.210 nan 0.000 0.458 141 D N 6.341 126.799 120.400 0.096 0.000 2.278 141 D HA 0.455 5.097 4.640 0.003 0.000 0.245 141 D C -0.444 175.845 176.300 -0.018 0.000 1.052 141 D CA -0.266 53.787 54.000 0.088 0.000 0.834 141 D CB 3.072 44.028 40.800 0.260 0.000 1.194 141 D HN 0.067 nan 8.370 nan 0.000 0.481 142 V N 3.357 123.187 119.914 -0.140 0.000 2.357 142 V HA 0.205 4.327 4.120 0.003 0.000 0.281 142 V C 0.177 176.040 176.094 -0.385 0.000 1.015 142 V CA -0.898 61.268 62.300 -0.224 0.000 0.827 142 V CB 0.725 32.486 31.823 -0.103 0.000 1.018 142 V HN 0.544 nan 8.190 nan 0.000 0.432 143 N N 1.857 120.099 118.700 -0.763 0.000 2.714 143 N HA -0.185 4.557 4.740 0.003 0.000 0.250 143 N C -0.015 175.148 175.510 -0.579 0.000 1.117 143 N CA 1.600 54.187 53.050 -0.772 0.000 0.719 143 N CB -0.689 37.596 38.487 -0.337 0.000 1.081 143 N HN 0.922 nan 8.380 nan 0.000 0.557 144 S N -1.785 113.581 115.700 -0.557 0.000 2.606 144 S HA 0.306 4.778 4.470 0.003 0.000 0.290 144 S C 0.611 175.283 174.600 0.120 0.000 1.103 144 S CA -0.209 57.950 58.200 -0.070 0.000 0.870 144 S CB 0.767 63.928 63.200 -0.064 0.000 1.077 144 S HN 0.313 nan 8.310 nan 0.000 0.448 145 V N 0.083 120.062 119.914 0.108 0.000 3.380 145 V HA 0.271 4.392 4.120 0.003 0.000 0.268 145 V C 0.852 176.978 176.094 0.053 0.000 1.168 145 V CA 1.239 63.562 62.300 0.038 0.000 1.156 145 V CB -0.532 31.183 31.823 -0.180 0.000 0.785 145 V HN 0.819 nan 8.190 nan 0.000 0.487 146 D N 2.307 122.742 120.400 0.058 0.000 2.508 146 D HA 0.132 4.774 4.640 0.003 0.000 0.224 146 D C 0.145 176.484 176.300 0.064 0.000 1.171 146 D CA 0.248 54.305 54.000 0.095 0.000 1.006 146 D CB 0.299 41.155 40.800 0.094 0.000 1.073 146 D HN 0.430 nan 8.370 nan 0.000 0.513 147 S N 1.360 117.108 115.700 0.080 0.000 2.599 147 S HA -0.073 4.398 4.470 0.003 0.000 0.303 147 S C 1.836 176.459 174.600 0.039 0.000 1.267 147 S CA -0.557 57.683 58.200 0.066 0.000 1.055 147 S CB 1.500 64.754 63.200 0.089 0.000 0.790 147 S HN 0.327 nan 8.310 nan 0.000 0.500 148 V N 3.296 123.227 119.914 0.028 0.000 2.515 148 V HA 0.003 4.125 4.120 0.003 0.000 0.250 148 V C 0.981 177.087 176.094 0.020 0.000 1.058 148 V CA 1.570 63.880 62.300 0.016 0.000 1.064 148 V CB -0.315 31.514 31.823 0.011 0.000 0.675 148 V HN 0.775 nan 8.190 nan 0.000 0.461 149 K N -0.310 120.108 120.400 0.029 0.000 2.557 149 K HA 0.451 4.773 4.320 0.003 0.000 0.261 149 K C -1.062 175.561 176.600 0.038 0.000 0.932 149 K CA -0.261 56.043 56.287 0.028 0.000 0.829 149 K CB 2.223 34.738 32.500 0.026 0.000 1.358 149 K HN 0.218 nan 8.250 nan 0.000 0.430 150 T N -1.159 113.418 114.554 0.037 0.000 2.896 150 T HA 0.621 4.973 4.350 0.003 0.000 0.297 150 T C -1.418 173.321 174.700 0.064 0.000 1.108 150 T CA -0.819 61.319 62.100 0.064 0.000 1.004 150 T CB 1.776 70.679 68.868 0.058 0.000 1.159 150 T HN 0.290 nan 8.240 nan 0.000 0.499 151 V N 2.828 122.802 119.914 0.099 0.000 2.623 151 V HA 0.606 4.728 4.120 0.003 0.000 0.304 151 V C -2.573 173.633 176.094 0.187 0.000 1.054 151 V CA -2.463 59.902 62.300 0.108 0.000 0.882 151 V CB 2.176 34.048 31.823 0.081 0.000 1.002 151 V HN 0.953 nan 8.190 nan 0.000 0.424 152 P HA 0.073 nan 4.420 nan 0.000 0.264 152 P C -1.237 176.266 177.300 0.338 0.000 1.183 152 P CA 0.455 63.692 63.100 0.229 0.000 0.763 152 P CB 0.487 32.273 31.700 0.144 0.000 0.807 153 W N 3.412 124.793 121.300 0.135 0.000 3.018 153 W HA 0.491 5.155 4.660 0.007 0.000 0.352 153 W C -1.811 174.785 176.519 0.128 0.000 1.230 153 W CA -0.533 56.892 57.345 0.133 0.000 1.162 153 W CB 1.539 31.094 29.460 0.159 0.000 1.483 153 W HN 0.238 nan 8.180 nan 0.000 0.584 154 N N 1.649 119.923 118.700 -0.709 0.000 2.480 154 N HA 0.273 5.015 4.740 0.003 0.000 0.289 154 N C -1.890 172.904 175.510 -1.193 0.000 1.073 154 N CA -0.300 52.345 53.050 -0.674 0.000 0.885 154 N CB 2.085 40.372 38.487 -0.333 0.000 1.421 154 N HN 0.304 nan 8.380 nan 0.000 0.503 155 S N 3.157 118.315 115.700 -0.904 0.000 2.400 155 S HA 0.337 4.809 4.470 0.003 0.000 0.295 155 S C -0.420 174.011 174.600 -0.281 0.000 1.113 155 S CA -0.508 57.274 58.200 -0.698 0.000 1.064 155 S CB -0.323 62.723 63.200 -0.256 0.000 0.990 155 S HN 0.321 nan 8.310 nan 0.000 0.502 156 V N 5.317 125.100 119.914 -0.218 0.000 2.461 156 V HA 0.288 4.410 4.120 0.003 0.000 0.275 156 V C 0.851 176.927 176.094 -0.030 0.000 1.047 156 V CA -0.634 61.605 62.300 -0.101 0.000 0.955 156 V CB 1.314 33.086 31.823 -0.085 0.000 0.988 156 V HN 0.875 nan 8.190 nan 0.000 0.471 157 S N 4.136 119.826 115.700 -0.017 0.000 2.525 157 S HA 0.373 4.845 4.470 0.003 0.000 0.285 157 S C 1.315 175.920 174.600 0.008 0.000 1.283 157 S CA 0.636 58.839 58.200 0.005 0.000 1.072 157 S CB -0.154 63.047 63.200 0.002 0.000 0.867 157 S HN 1.902 nan 8.310 nan 0.000 0.492 158 G N 2.969 111.781 108.800 0.021 0.000 2.153 158 G HA2 -0.120 3.842 3.960 0.003 0.000 0.252 158 G HA3 -0.120 3.842 3.960 0.003 0.000 0.252 158 G C 0.125 175.034 174.900 0.015 0.000 0.994 158 G CA 0.149 45.260 45.100 0.018 0.000 0.698 158 G HN 1.356 nan 8.290 nan 0.000 0.521 159 A N -0.395 122.435 122.820 0.017 0.000 2.305 159 A HA 0.774 5.096 4.320 0.003 0.000 0.322 159 A C 0.293 177.870 177.584 -0.013 0.000 1.187 159 A CA -0.284 51.754 52.037 0.001 0.000 0.825 159 A CB 1.683 20.680 19.000 -0.006 0.000 1.164 159 A HN 1.047 nan 8.150 nan 0.000 0.498 160 V N 3.492 123.384 119.914 -0.036 0.000 2.455 160 V HA 0.255 4.376 4.120 0.003 0.000 0.273 160 V C -0.027 175.973 176.094 -0.157 0.000 1.045 160 V CA -0.047 62.202 62.300 -0.085 0.000 0.976 160 V CB 1.094 32.887 31.823 -0.050 0.000 0.993 160 V HN 0.599 nan 8.190 nan 0.000 0.475 161 V N 6.468 126.160 119.914 -0.369 0.000 2.459 161 V HA 0.434 4.556 4.120 0.003 0.000 0.295 161 V C 0.062 175.867 176.094 -0.482 0.000 1.029 161 V CA -0.957 61.075 62.300 -0.446 0.000 0.874 161 V CB 1.772 33.171 31.823 -0.706 0.000 0.985 161 V HN 0.798 nan 8.190 nan 0.000 0.438 162 K N 3.494 123.744 120.400 -0.250 0.000 2.182 162 K HA 0.792 5.114 4.320 0.003 0.000 0.262 162 K C -1.216 175.250 176.600 -0.224 0.000 0.957 162 K CA -0.578 55.585 56.287 -0.207 0.000 0.842 162 K CB 2.248 34.678 32.500 -0.116 0.000 1.099 162 K HN 0.430 nan 8.250 nan 0.000 0.438 163 V N 1.655 121.340 119.914 -0.380 0.000 2.823 163 V HA 0.459 4.581 4.120 0.003 0.000 0.312 163 V C -0.581 175.196 176.094 -0.527 0.000 1.072 163 V CA -0.743 61.286 62.300 -0.452 0.000 0.937 163 V CB 2.393 33.808 31.823 -0.680 0.000 1.013 163 V HN 0.811 nan 8.190 nan 0.000 0.430 164 T N 2.563 116.950 114.554 -0.278 0.000 2.921 164 T HA 0.698 5.050 4.350 0.003 0.000 0.297 164 T C -0.967 173.704 174.700 -0.048 0.000 1.013 164 T CA -0.453 61.551 62.100 -0.160 0.000 0.990 164 T CB 1.808 70.627 68.868 -0.082 0.000 1.023 164 T HN 0.410 nan 8.240 nan 0.000 0.447 165 V N 3.991 123.929 119.914 0.040 0.000 2.709 165 V HA 0.629 4.751 4.120 0.003 0.000 0.308 165 V C -0.731 175.428 176.094 0.109 0.000 1.062 165 V CA -0.853 61.539 62.300 0.154 0.000 0.901 165 V CB 1.955 34.002 31.823 0.373 0.000 1.003 165 V HN 0.811 nan 8.190 nan 0.000 0.425 166 I N 4.091 124.673 120.570 0.020 0.000 2.478 166 I HA 0.419 4.591 4.170 0.003 0.000 0.287 166 I C -1.608 174.387 176.117 -0.204 0.000 1.042 166 I CA -0.670 60.572 61.300 -0.096 0.000 1.067 166 I CB 2.042 39.996 38.000 -0.077 0.000 1.233 166 I HN 0.656 nan 8.210 nan 0.000 0.431 167 Y N 5.350 125.299 120.300 -0.584 0.000 2.328 167 Y HA 0.368 4.920 4.550 0.003 0.000 0.333 167 Y C -0.606 175.114 175.900 -0.300 0.000 0.958 167 Y CA -0.732 57.032 58.100 -0.560 0.000 1.167 167 Y CB 1.309 39.108 38.460 -1.102 0.000 1.151 167 Y HN 0.554 nan 8.280 nan 0.000 0.470 168 D N 3.369 123.366 120.400 -0.673 0.000 2.412 168 D HA 0.152 4.794 4.640 0.003 0.000 0.224 168 D C 0.883 176.895 176.300 -0.480 0.000 1.093 168 D CA 0.110 53.859 54.000 -0.418 0.000 0.850 168 D CB 1.192 41.829 40.800 -0.272 0.000 1.046 168 D HN 0.588 nan 8.370 nan 0.000 0.507 169 S N 2.142 117.729 115.700 -0.188 0.000 2.392 169 S HA -0.280 4.192 4.470 0.003 0.000 0.232 169 S C 1.718 176.286 174.600 -0.054 0.000 1.041 169 S CA 1.429 59.624 58.200 -0.008 0.000 1.026 169 S CB -0.469 62.810 63.200 0.131 0.000 0.845 169 S HN 0.418 nan 8.310 nan 0.000 0.465 170 S N 2.461 118.115 115.700 -0.076 0.000 2.361 170 S HA -0.116 4.356 4.470 0.003 0.000 0.214 170 S C 2.390 176.939 174.600 -0.084 0.000 1.034 170 S CA 1.801 59.965 58.200 -0.060 0.000 1.025 170 S CB -1.462 61.706 63.200 -0.054 0.000 0.996 170 S HN 0.918 nan 8.310 nan 0.000 0.422 171 T N -0.219 114.262 114.554 -0.122 0.000 3.072 171 T HA 0.090 4.442 4.350 0.003 0.000 0.266 171 T C 0.507 175.116 174.700 -0.151 0.000 1.127 171 T CA 0.765 62.793 62.100 -0.119 0.000 1.107 171 T CB -0.630 68.165 68.868 -0.122 0.000 0.910 171 T HN 0.469 nan 8.240 nan 0.000 0.513 172 K N 0.878 121.129 120.400 -0.248 0.000 3.129 172 K HA -0.127 4.195 4.320 0.003 0.000 0.273 172 K C -0.581 175.820 176.600 -0.332 0.000 1.123 172 K CA 0.701 56.818 56.287 -0.283 0.000 0.800 172 K CB -2.624 29.863 32.500 -0.022 0.000 1.238 172 K HN 0.481 nan 8.250 nan 0.000 0.492 173 T N 1.244 115.540 114.554 -0.430 0.000 2.845 173 T HA 0.441 4.793 4.350 0.003 0.000 0.288 173 T C -0.206 174.320 174.700 -0.290 0.000 0.980 173 T CA -0.640 61.305 62.100 -0.258 0.000 1.071 173 T CB 1.381 70.144 68.868 -0.174 0.000 0.941 173 T HN 0.216 nan 8.240 nan 0.000 0.487 174 L N 3.406 124.616 121.223 -0.022 0.000 2.318 174 L HA 0.519 4.861 4.340 0.003 0.000 0.277 174 L C -0.394 176.515 176.870 0.066 0.000 1.008 174 L CA -0.030 54.878 54.840 0.114 0.000 0.846 174 L CB 0.974 43.209 42.059 0.293 0.000 1.220 174 L HN 0.529 nan 8.230 nan 0.000 0.423 175 S N 3.440 119.155 115.700 0.026 0.000 2.489 175 S HA 0.810 5.282 4.470 0.003 0.000 0.291 175 S C -0.662 173.977 174.600 0.066 0.000 1.151 175 S CA -0.571 57.645 58.200 0.027 0.000 1.082 175 S CB 1.743 64.935 63.200 -0.012 0.000 1.019 175 S HN 0.392 nan 8.310 nan 0.000 0.492 176 V N 1.808 121.761 119.914 0.065 0.000 2.638 176 V HA 0.794 4.916 4.120 0.003 0.000 0.306 176 V C -0.472 175.649 176.094 0.046 0.000 1.052 176 V CA -0.775 61.574 62.300 0.081 0.000 0.885 176 V CB 1.690 33.579 31.823 0.109 0.000 0.999 176 V HN 0.965 nan 8.190 nan 0.000 0.424 177 A N 4.428 127.266 122.820 0.031 0.000 2.340 177 A HA 0.814 5.136 4.320 0.003 0.000 0.297 177 A C -0.873 176.723 177.584 0.019 0.000 1.195 177 A CA -0.480 51.569 52.037 0.021 0.000 0.769 177 A CB 1.256 20.259 19.000 0.006 0.000 1.163 177 A HN 0.676 nan 8.150 nan 0.000 0.472 178 V N 2.415 122.360 119.914 0.052 0.000 2.394 178 V HA 0.479 4.601 4.120 0.003 0.000 0.282 178 V C 0.212 176.366 176.094 0.099 0.000 1.031 178 V CA -0.184 62.164 62.300 0.080 0.000 0.881 178 V CB 1.551 33.434 31.823 0.100 0.000 0.982 178 V HN 0.828 nan 8.190 nan 0.000 0.451 179 T N 4.824 119.418 114.554 0.065 0.000 2.821 179 T HA 0.320 4.672 4.350 0.003 0.000 0.307 179 T C 0.076 174.831 174.700 0.091 0.000 1.034 179 T CA -0.539 61.602 62.100 0.067 0.000 0.953 179 T CB 0.113 68.990 68.868 0.015 0.000 0.968 179 T HN 0.573 nan 8.240 nan 0.000 0.462 180 N N 2.919 121.709 118.700 0.150 0.000 2.508 180 N HA -0.000 4.741 4.740 0.003 0.000 0.264 180 N C 1.417 176.961 175.510 0.057 0.000 1.216 180 N CA -0.264 52.870 53.050 0.140 0.000 0.943 180 N CB 0.934 39.510 38.487 0.148 0.000 1.113 180 N HN 0.732 nan 8.380 nan 0.000 0.447 181 D N 1.409 121.826 120.400 0.029 0.000 2.190 181 D HA -0.263 4.379 4.640 0.003 0.000 0.200 181 D C 0.779 177.084 176.300 0.009 0.000 0.992 181 D CA 1.408 55.411 54.000 0.006 0.000 0.854 181 D CB -0.177 40.620 40.800 -0.005 0.000 0.936 181 D HN 0.787 nan 8.370 nan 0.000 0.462 182 N N -1.033 117.676 118.700 0.014 0.000 2.494 182 N HA 0.038 4.779 4.740 0.003 0.000 0.182 182 N C 1.624 177.145 175.510 0.018 0.000 1.076 182 N CA 1.141 54.198 53.050 0.012 0.000 0.908 182 N CB 0.354 38.846 38.487 0.008 0.000 0.967 182 N HN 0.304 nan 8.380 nan 0.000 0.449 183 G N -0.442 108.374 108.800 0.026 0.000 2.278 183 G HA2 -0.223 3.739 3.960 0.003 0.000 0.210 183 G HA3 -0.223 3.739 3.960 0.003 0.000 0.210 183 G C -0.686 174.236 174.900 0.038 0.000 1.000 183 G CA 0.026 45.142 45.100 0.026 0.000 0.635 183 G HN 0.400 nan 8.290 nan 0.000 0.495 184 D N 1.307 121.737 120.400 0.050 0.000 2.341 184 D HA 0.533 5.175 4.640 0.003 0.000 0.245 184 D C 1.130 177.484 176.300 0.089 0.000 1.106 184 D CA 0.204 54.242 54.000 0.064 0.000 0.905 184 D CB 1.069 41.911 40.800 0.069 0.000 1.202 184 D HN 0.760 nan 8.370 nan 0.000 0.426 185 I N -1.963 118.656 120.570 0.083 0.000 2.460 185 I HA 0.511 4.682 4.170 0.003 0.000 0.298 185 I C -0.526 175.659 176.117 0.112 0.000 0.989 185 I CA -0.563 60.792 61.300 0.092 0.000 1.173 185 I CB 1.910 39.944 38.000 0.058 0.000 1.338 185 I HN -0.048 nan 8.210 nan 0.000 0.456 186 T N 3.913 118.547 114.554 0.134 0.000 2.815 186 T HA 0.475 4.827 4.350 0.003 0.000 0.289 186 T C 0.010 174.757 174.700 0.077 0.000 1.000 186 T CA -0.519 61.662 62.100 0.134 0.000 0.958 186 T CB 1.341 70.344 68.868 0.226 0.000 0.944 186 T HN 0.861 nan 8.240 nan 0.000 0.442 187 T N 1.501 116.091 114.554 0.059 0.000 2.888 187 T HA 0.848 5.200 4.350 0.003 0.000 0.284 187 T C -0.435 174.285 174.700 0.033 0.000 1.017 187 T CA -0.893 61.230 62.100 0.039 0.000 1.022 187 T CB 1.496 70.383 68.868 0.031 0.000 1.013 187 T HN 0.605 nan 8.240 nan 0.000 0.465 188 I N 0.851 121.436 120.570 0.025 0.000 2.775 188 I HA 0.687 4.859 4.170 0.003 0.000 0.295 188 I C -1.490 174.644 176.117 0.028 0.000 1.287 188 I CA -0.918 60.396 61.300 0.023 0.000 1.029 188 I CB 1.786 39.792 38.000 0.011 0.000 1.282 188 I HN 1.131 nan 8.210 nan 0.000 0.426 189 A N 5.100 127.936 122.820 0.026 0.000 2.566 189 A HA 0.901 5.223 4.320 0.003 0.000 0.292 189 A C -1.454 176.147 177.584 0.027 0.000 1.112 189 A CA -0.440 51.612 52.037 0.026 0.000 0.707 189 A CB 2.175 21.180 19.000 0.009 0.000 1.302 189 A HN 0.632 nan 8.150 nan 0.000 0.409 190 Q N -0.308 119.510 119.800 0.031 0.000 2.617 190 Q HA 0.460 4.801 4.340 0.003 0.000 0.270 190 Q C -2.344 173.678 176.000 0.037 0.000 0.967 190 Q CA -0.408 55.414 55.803 0.032 0.000 0.887 190 Q CB 1.634 30.398 28.738 0.045 0.000 1.516 190 Q HN 0.881 nan 8.270 nan 0.000 0.395 191 V N 3.570 123.498 119.914 0.024 0.000 2.389 191 V HA 0.565 4.687 4.120 0.003 0.000 0.264 191 V C -0.594 175.536 176.094 0.060 0.000 1.049 191 V CA -0.265 62.049 62.300 0.023 0.000 0.932 191 V CB 1.063 32.885 31.823 -0.002 0.000 1.011 191 V HN 0.592 nan 8.190 nan 0.000 0.475 192 V N 3.942 123.933 119.914 0.129 0.000 2.531 192 V HA 0.376 4.498 4.120 0.003 0.000 0.301 192 V C -0.390 175.816 176.094 0.187 0.000 1.034 192 V CA -0.788 61.594 62.300 0.136 0.000 0.865 192 V CB 2.069 33.982 31.823 0.151 0.000 0.995 192 V HN 0.821 nan 8.190 nan 0.000 0.424 193 D N 4.000 124.455 120.400 0.092 0.000 2.468 193 D HA 0.320 4.962 4.640 0.003 0.000 0.218 193 D C 1.038 177.346 176.300 0.013 0.000 1.155 193 D CA -0.122 53.920 54.000 0.069 0.000 0.924 193 D CB 0.929 41.726 40.800 -0.005 0.000 1.029 193 D HN 0.457 nan 8.370 nan 0.000 0.515 194 L N 3.062 124.306 121.223 0.035 0.000 2.079 194 L HA -0.163 4.179 4.340 0.003 0.000 0.210 194 L C 2.419 179.222 176.870 -0.112 0.000 1.081 194 L CA 0.985 55.807 54.840 -0.030 0.000 0.752 194 L CB -0.342 41.672 42.059 -0.075 0.000 0.896 194 L HN 0.389 nan 8.230 nan 0.000 0.433 195 K N 0.555 120.759 120.400 -0.327 0.000 2.103 195 K HA -0.203 4.119 4.320 0.003 0.000 0.207 195 K C 1.944 178.125 176.600 -0.698 0.000 1.048 195 K CA 1.530 57.212 56.287 -1.009 0.000 0.930 195 K CB -0.036 31.929 32.500 -0.892 0.000 0.716 195 K HN 0.322 nan 8.250 nan 0.000 0.444 196 A N 0.045 122.676 122.820 -0.314 0.000 2.095 196 A HA 0.059 4.381 4.320 0.003 0.000 0.212 196 A C 1.528 179.087 177.584 -0.041 0.000 1.162 196 A CA 0.407 52.344 52.037 -0.167 0.000 0.753 196 A CB 0.135 19.059 19.000 -0.126 0.000 0.840 196 A HN 0.089 nan 8.150 nan 0.000 0.468 197 K N -0.743 119.652 120.400 -0.007 0.000 2.308 197 K HA 0.370 4.691 4.320 0.003 0.000 0.197 197 K C 0.052 176.760 176.600 0.179 0.000 1.049 197 K CA 0.432 56.755 56.287 0.060 0.000 0.991 197 K CB 0.093 32.603 32.500 0.016 0.000 0.836 197 K HN 0.417 nan 8.250 nan 0.000 0.500 198 L N 2.212 123.532 121.223 0.162 0.000 2.354 198 L HA 0.391 4.733 4.340 0.003 0.000 0.264 198 L C -2.314 174.767 176.870 0.351 0.000 1.008 198 L CA -2.277 52.656 54.840 0.156 0.000 0.819 198 L CB 2.230 44.313 42.059 0.041 0.000 1.339 198 L HN -0.130 nan 8.230 nan 0.000 0.420 199 P HA 0.092 nan 4.420 nan 0.000 0.282 199 P C -0.052 177.222 177.300 -0.045 0.000 1.286 199 P CA -0.230 62.980 63.100 0.182 0.000 0.777 199 P CB 0.782 32.499 31.700 0.029 0.000 1.184 200 E N -0.370 119.514 120.200 -0.527 0.000 2.085 200 E HA -0.149 4.203 4.350 0.003 0.000 0.194 200 E C 0.499 176.838 176.600 -0.434 0.000 0.994 200 E CA 1.257 57.075 56.400 -0.971 0.000 0.801 200 E CB -0.093 29.072 29.700 -0.892 0.000 0.743 200 E HN 0.350 nan 8.360 nan 0.000 0.453 201 R N 0.505 120.858 120.500 -0.245 0.000 2.445 201 R HA 0.381 4.723 4.340 0.003 0.000 0.308 201 R C -0.527 175.705 176.300 -0.113 0.000 0.961 201 R CA -0.487 55.532 56.100 -0.135 0.000 0.862 201 R CB 2.021 32.257 30.300 -0.107 0.000 1.144 201 R HN -0.049 nan 8.270 nan 0.000 0.447 202 V N -1.457 118.397 119.914 -0.099 0.000 3.156 202 V HA 0.657 4.778 4.120 0.003 0.000 0.310 202 V C -1.084 174.916 176.094 -0.156 0.000 1.234 202 V CA -1.129 61.069 62.300 -0.171 0.000 1.065 202 V CB 2.490 34.142 31.823 -0.284 0.000 1.088 202 V HN 0.611 nan 8.190 nan 0.000 0.451 203 K N 0.748 120.995 120.400 -0.254 0.000 2.443 203 K HA 0.651 4.973 4.320 0.003 0.000 0.252 203 K C -1.906 174.447 176.600 -0.412 0.000 0.933 203 K CA -0.276 55.899 56.287 -0.185 0.000 0.792 203 K CB 2.286 34.702 32.500 -0.140 0.000 1.185 203 K HN 0.582 nan 8.250 nan 0.000 0.425 204 F N 0.500 120.283 119.950 -0.279 0.000 2.397 204 F HA 0.661 5.190 4.527 0.003 0.000 0.331 204 F C 1.024 176.554 175.800 -0.449 0.000 1.090 204 F CA 0.088 57.840 58.000 -0.414 0.000 1.065 204 F CB 2.043 40.951 39.000 -0.153 0.000 1.184 204 F HN 0.657 nan 8.300 nan 0.000 0.499 205 G N 1.036 109.360 108.800 -0.794 0.000 2.451 205 G HA2 0.518 4.479 3.960 0.003 0.000 0.292 205 G HA3 0.518 4.479 3.960 0.003 0.000 0.292 205 G C -2.207 172.076 174.900 -1.028 0.000 1.427 205 G CA -0.860 43.744 45.100 -0.826 0.000 0.792 205 G HN 0.295 nan 8.290 nan 0.000 0.498 206 F N 0.034 119.812 119.950 -0.285 0.000 2.538 206 F HA 0.867 5.395 4.527 0.003 0.000 0.325 206 F C 0.677 176.553 175.800 0.126 0.000 1.066 206 F CA -0.702 57.252 58.000 -0.077 0.000 0.946 206 F CB 2.627 41.461 39.000 -0.278 0.000 1.199 206 F HN 0.561 nan 8.300 nan 0.000 0.473 207 S N 0.642 116.484 115.700 0.238 0.000 2.618 207 S HA 0.945 5.417 4.470 0.003 0.000 0.277 207 S C -1.491 173.028 174.600 -0.135 0.000 1.138 207 S CA -0.276 57.923 58.200 -0.001 0.000 0.844 207 S CB 1.662 64.717 63.200 -0.243 0.000 1.127 207 S HN 1.097 nan 8.310 nan 0.000 0.474 208 A N 1.302 123.995 122.820 -0.211 0.000 2.612 208 A HA 0.890 5.212 4.320 0.003 0.000 0.293 208 A C -0.820 176.593 177.584 -0.284 0.000 1.075 208 A CA -0.273 51.552 52.037 -0.354 0.000 0.680 208 A CB 1.166 19.839 19.000 -0.545 0.000 1.279 208 A HN 1.710 nan 8.150 nan 0.000 0.411 209 S N -0.832 114.691 115.700 -0.295 0.000 2.656 209 S HA 0.957 5.429 4.470 0.003 0.000 0.273 209 S C -0.182 174.378 174.600 -0.066 0.000 1.168 209 S CA -0.243 57.867 58.200 -0.152 0.000 0.817 209 S CB 1.266 64.386 63.200 -0.132 0.000 1.146 209 S HN 2.367 nan 8.310 nan 0.000 0.475 210 G N -0.079 108.695 108.800 -0.044 0.000 2.708 210 G HA2 0.741 4.702 3.960 0.003 0.000 0.289 210 G HA3 0.741 4.702 3.960 0.003 0.000 0.289 210 G C -0.648 174.216 174.900 -0.061 0.000 1.416 210 G CA -0.145 44.936 45.100 -0.031 0.000 0.829 210 G HN 1.429 nan 8.290 nan 0.000 0.480 211 S N -1.067 114.588 115.700 -0.076 0.000 2.855 211 S HA 0.525 4.996 4.470 0.003 0.000 0.308 211 S C 1.364 175.923 174.600 -0.068 0.000 1.077 211 S CA -0.302 57.856 58.200 -0.070 0.000 0.896 211 S CB 0.875 64.022 63.200 -0.088 0.000 1.339 211 S HN 0.776 nan 8.310 nan 0.000 0.602 212 L N 0.214 121.415 121.223 -0.037 0.000 2.044 212 L HA 0.221 4.563 4.340 0.003 0.000 0.205 212 L C 2.085 178.993 176.870 0.063 0.000 1.075 212 L CA 1.899 56.738 54.840 -0.003 0.000 0.747 212 L CB -0.948 41.121 42.059 0.018 0.000 0.903 212 L HN 0.912 nan 8.230 nan 0.000 0.435 213 G N -1.365 107.481 108.800 0.077 0.000 2.887 213 G HA2 0.129 4.091 3.960 0.003 0.000 0.211 213 G HA3 0.129 4.091 3.960 0.003 0.000 0.211 213 G C 0.643 175.649 174.900 0.175 0.000 1.152 213 G CA 0.391 45.607 45.100 0.193 0.000 0.769 213 G HN 0.457 nan 8.290 nan 0.000 0.541 214 G N 0.565 109.371 108.800 0.011 0.000 2.415 214 G HA2 0.621 4.582 3.960 0.003 0.000 0.317 214 G HA3 0.621 4.582 3.960 0.003 0.000 0.317 214 G C -0.561 174.306 174.900 -0.055 0.000 1.152 214 G CA -0.685 44.399 45.100 -0.027 0.000 0.956 214 G HN 0.258 nan 8.290 nan 0.000 0.458 215 R N 1.811 122.287 120.500 -0.040 0.000 2.566 215 R HA 0.495 4.837 4.340 0.003 0.000 0.271 215 R C -0.927 175.334 176.300 -0.065 0.000 1.071 215 R CA -0.866 55.163 56.100 -0.118 0.000 0.915 215 R CB 2.224 32.288 30.300 -0.393 0.000 1.228 215 R HN 0.771 nan 8.270 nan 0.000 0.449 216 Q N 1.917 121.638 119.800 -0.133 0.000 2.575 216 Q HA 0.475 4.817 4.340 0.003 0.000 0.290 216 Q C -1.187 174.598 176.000 -0.358 0.000 0.963 216 Q CA -1.014 54.664 55.803 -0.208 0.000 0.783 216 Q CB 1.526 30.128 28.738 -0.227 0.000 1.467 216 Q HN 0.493 nan 8.270 nan 0.000 0.402 217 I N 1.997 122.412 120.570 -0.259 0.000 2.416 217 I HA 0.191 4.362 4.170 0.003 0.000 0.288 217 I C -0.669 175.279 176.117 -0.282 0.000 1.051 217 I CA -0.211 60.972 61.300 -0.196 0.000 1.375 217 I CB 0.281 38.233 38.000 -0.079 0.000 1.407 217 I HN 0.519 nan 8.210 nan 0.000 0.516 218 H N 6.665 125.732 119.070 -0.005 0.000 2.685 218 H HA 0.559 5.117 4.556 0.003 0.000 0.307 218 H C -0.872 174.440 175.328 -0.026 0.000 1.017 218 H CA -0.486 55.555 56.048 -0.012 0.000 1.237 218 H CB 0.948 30.681 29.762 -0.048 0.000 1.409 218 H HN 0.396 nan 8.280 nan 0.000 0.488 219 L N 4.107 125.395 121.223 0.108 0.000 2.346 219 L HA 0.446 4.788 4.340 0.003 0.000 0.276 219 L C -0.575 176.317 176.870 0.036 0.000 1.006 219 L CA -0.883 53.991 54.840 0.055 0.000 0.817 219 L CB 1.693 43.791 42.059 0.065 0.000 1.272 219 L HN 0.497 nan 8.230 nan 0.000 0.421 220 I N 2.511 123.042 120.570 -0.065 0.000 2.377 220 I HA 0.365 4.537 4.170 0.003 0.000 0.293 220 I C 0.691 176.864 176.117 0.095 0.000 0.987 220 I CA -0.149 61.068 61.300 -0.139 0.000 1.185 220 I CB 1.746 39.448 38.000 -0.498 0.000 1.341 220 I HN 0.728 nan 8.210 nan 0.000 0.455 221 R N 2.792 123.412 120.500 0.200 0.000 2.191 221 R HA 0.174 4.516 4.340 0.003 0.000 0.196 221 R C 0.265 176.784 176.300 0.366 0.000 0.991 221 R CA 0.314 56.578 56.100 0.273 0.000 1.075 221 R CB 0.486 30.881 30.300 0.158 0.000 1.040 221 R HN 0.780 nan 8.270 nan 0.000 0.526 222 S N -1.332 114.602 115.700 0.391 0.000 2.625 222 S HA 0.550 5.021 4.470 0.003 0.000 0.271 222 S C -2.143 172.837 174.600 0.634 0.000 1.161 222 S CA -0.885 57.540 58.200 0.374 0.000 0.820 222 S CB 2.233 65.570 63.200 0.227 0.000 1.137 222 S HN 0.260 nan 8.310 nan 0.000 0.470 223 W N 2.123 123.673 121.300 0.415 0.000 3.889 223 W HA 0.562 5.224 4.660 0.003 0.000 0.310 223 W C -1.387 175.398 176.519 0.444 0.000 1.167 223 W CA -0.310 57.363 57.345 0.547 0.000 1.299 223 W CB 1.049 30.986 29.460 0.794 0.000 1.214 223 W HN 1.203 nan 8.180 nan 0.000 0.451 224 S N 4.446 120.292 115.700 0.243 0.000 2.578 224 S HA 0.917 5.389 4.470 0.003 0.000 0.301 224 S C -1.350 173.004 174.600 -0.409 0.000 1.091 224 S CA -0.574 57.518 58.200 -0.179 0.000 1.032 224 S CB 2.801 65.955 63.200 -0.077 0.000 1.064 224 S HN 0.702 nan 8.310 nan 0.000 0.508 225 F N 0.275 119.569 119.950 -1.093 0.000 2.628 225 F HA 0.638 5.166 4.527 0.003 0.000 0.309 225 F C -1.487 173.828 175.800 -0.809 0.000 1.108 225 F CA -0.036 57.321 58.000 -1.071 0.000 0.971 225 F CB 2.006 39.883 39.000 -1.871 0.000 1.279 225 F HN 0.761 nan 8.300 nan 0.000 0.441 226 T N 3.270 117.162 114.554 -1.102 0.000 3.237 226 T HA 0.543 4.895 4.350 0.003 0.000 0.319 226 T C -1.393 172.829 174.700 -0.796 0.000 1.037 226 T CA -0.830 60.837 62.100 -0.722 0.000 1.048 226 T CB 1.383 70.030 68.868 -0.369 0.000 1.081 226 T HN 0.703 nan 8.240 nan 0.000 0.455 227 S N 1.679 117.064 115.700 -0.524 0.000 2.542 227 S HA 0.896 5.368 4.470 0.003 0.000 0.293 227 S C -0.812 173.763 174.600 -0.041 0.000 1.089 227 S CA -0.822 57.242 58.200 -0.228 0.000 0.961 227 S CB 2.089 65.235 63.200 -0.090 0.000 1.062 227 S HN 0.528 nan 8.310 nan 0.000 0.483 228 T N 2.573 117.147 114.554 0.033 0.000 2.928 228 T HA 0.515 4.867 4.350 0.003 0.000 0.296 228 T C -1.388 173.366 174.700 0.091 0.000 1.000 228 T CA -0.454 61.674 62.100 0.047 0.000 0.989 228 T CB 1.233 70.112 68.868 0.018 0.000 1.005 228 T HN 0.652 nan 8.240 nan 0.000 0.442 229 L N 4.622 125.901 121.223 0.093 0.000 2.296 229 L HA 0.583 4.925 4.340 0.003 0.000 0.286 229 L C -0.702 176.217 176.870 0.080 0.000 1.023 229 L CA -0.858 54.048 54.840 0.109 0.000 0.812 229 L CB 0.596 42.725 42.059 0.117 0.000 1.223 229 L HN 0.510 nan 8.230 nan 0.000 0.421 230 I N 4.276 124.894 120.570 0.080 0.000 2.517 230 I HA 0.111 4.283 4.170 0.003 0.000 0.285 230 I C 0.571 176.725 176.117 0.061 0.000 1.106 230 I CA 0.185 61.521 61.300 0.061 0.000 1.402 230 I CB 0.561 38.595 38.000 0.056 0.000 1.399 230 I HN 0.707 nan 8.210 nan 0.000 0.535 231 T N 2.114 116.697 114.554 0.048 0.000 3.400 231 T HA 0.518 4.869 4.350 0.003 0.000 0.362 231 T C 0.208 174.930 174.700 0.037 0.000 1.823 231 T CA -0.601 61.525 62.100 0.044 0.000 1.374 231 T CB 0.494 69.384 68.868 0.037 0.000 1.130 231 T HN 0.731 nan 8.240 nan 0.000 0.744 232 T N 0.000 114.578 114.554 0.040 0.000 3.816 232 T HA 0.000 4.352 4.350 0.003 0.000 0.228 232 T CA 0.000 62.120 62.100 0.033 0.000 1.349 232 T CB 0.000 68.884 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658