REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1v6m_1_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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 E N 1.048 121.268 120.200 0.033 0.000 2.191 2 E HA 0.746 5.096 4.350 -0.000 0.000 0.278 2 E C -0.767 175.855 176.600 0.038 0.000 0.972 2 E CA -0.179 56.244 56.400 0.038 0.000 0.804 2 E CB 1.223 30.953 29.700 0.051 0.000 1.110 2 E HN 0.402 nan 8.360 nan 0.000 0.394 3 T N 2.969 117.541 114.554 0.031 0.000 3.071 3 T HA 0.293 4.643 4.350 -0.000 0.000 0.311 3 T C -1.246 173.468 174.700 0.023 0.000 1.042 3 T CA -0.560 61.549 62.100 0.015 0.000 1.028 3 T CB 1.287 70.145 68.868 -0.017 0.000 1.068 3 T HN 0.229 nan 8.240 nan 0.000 0.451 4 V N 3.496 123.433 119.914 0.038 0.000 2.513 4 V HA 0.882 5.002 4.120 -0.000 0.000 0.299 4 V C -0.177 175.907 176.094 -0.017 0.000 1.035 4 V CA -0.706 61.640 62.300 0.076 0.000 0.889 4 V CB 1.686 33.622 31.823 0.189 0.000 0.988 4 V HN 1.060 nan 8.190 nan 0.000 0.440 5 S N 4.441 120.108 115.700 -0.054 0.000 2.592 5 S HA 0.833 5.302 4.470 -0.000 0.000 0.275 5 S C -1.081 173.386 174.600 -0.222 0.000 1.169 5 S CA -0.761 57.298 58.200 -0.236 0.000 0.958 5 S CB 1.512 64.573 63.200 -0.232 0.000 1.095 5 S HN 0.837 nan 8.310 nan 0.000 0.471 6 F N 0.206 119.955 119.950 -0.337 0.000 2.640 6 F HA 0.920 5.447 4.527 -0.000 0.000 0.324 6 F C -0.732 174.713 175.800 -0.593 0.000 1.077 6 F CA -1.170 56.521 58.000 -0.515 0.000 0.965 6 F CB 1.314 39.887 39.000 -0.711 0.000 1.351 6 F HN 0.706 nan 8.300 nan 0.000 0.487 7 N N 0.242 118.650 118.700 -0.486 0.000 2.503 7 N HA 0.524 5.264 4.740 -0.000 0.000 0.287 7 N C -2.367 172.830 175.510 -0.522 0.000 1.096 7 N CA -0.377 52.431 53.050 -0.403 0.000 0.936 7 N CB 1.266 39.608 38.487 -0.242 0.000 1.570 7 N HN 0.630 nan 8.380 nan 0.000 0.504 8 F N 2.162 122.134 119.950 0.037 0.000 2.477 8 F HA 0.455 4.982 4.527 -0.000 0.000 0.335 8 F C 0.980 176.655 175.800 -0.209 0.000 1.130 8 F CA -0.871 57.032 58.000 -0.162 0.000 0.948 8 F CB 1.804 40.586 39.000 -0.364 0.000 1.154 8 F HN 0.454 nan 8.300 nan 0.000 0.439 9 N N 1.054 119.736 118.700 -0.030 0.000 2.254 9 N HA 0.062 4.802 4.740 -0.000 0.000 0.190 9 N C -0.282 175.182 175.510 -0.078 0.000 1.107 9 N CA 0.268 53.304 53.050 -0.023 0.000 0.869 9 N CB 0.776 39.265 38.487 0.003 0.000 0.983 9 N HN 0.651 nan 8.380 nan 0.000 0.487 10 S N -0.950 114.610 115.700 -0.233 0.000 2.615 10 S HA 0.658 5.128 4.470 -0.000 0.000 0.268 10 S C -1.527 172.824 174.600 -0.414 0.000 1.146 10 S CA -0.864 57.231 58.200 -0.176 0.000 0.818 10 S CB 1.149 64.354 63.200 0.008 0.000 1.111 10 S HN -0.066 nan 8.310 nan 0.000 0.465 11 F N 0.826 120.841 119.950 0.108 0.000 2.613 11 F HA 0.855 5.382 4.527 -0.000 0.000 0.314 11 F C 0.157 176.006 175.800 0.081 0.000 1.075 11 F CA -0.311 57.728 58.000 0.064 0.000 0.945 11 F CB 2.489 41.501 39.000 0.019 0.000 1.310 11 F HN 0.962 nan 8.300 nan 0.000 0.467 12 S N -0.631 115.233 115.700 0.273 0.000 2.546 12 S HA 0.491 4.961 4.470 -0.000 0.000 0.272 12 S C -1.337 173.334 174.600 0.117 0.000 1.140 12 S CA -1.154 57.145 58.200 0.165 0.000 0.920 12 S CB 1.506 64.771 63.200 0.108 0.000 1.083 12 S HN 0.619 nan 8.310 nan 0.000 0.476 13 E N 0.726 120.943 120.200 0.028 0.000 2.415 13 E HA 0.414 4.763 4.350 -0.000 0.000 0.262 13 E C 1.265 177.805 176.600 -0.100 0.000 1.038 13 E CA 0.713 57.027 56.400 -0.143 0.000 0.921 13 E CB 0.198 29.780 29.700 -0.197 0.000 0.950 13 E HN 1.241 nan 8.360 nan 0.000 0.438 14 G N 3.048 111.756 108.800 -0.152 0.000 2.279 14 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.223 14 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.223 14 G C 0.264 175.145 174.900 -0.032 0.000 1.015 14 G CA 0.076 45.126 45.100 -0.084 0.000 0.621 14 G HN 0.673 nan 8.290 nan 0.000 0.506 15 N N 2.409 121.116 118.700 0.012 0.000 2.414 15 N HA 0.259 4.999 4.740 -0.000 0.000 0.268 15 N C -0.439 175.091 175.510 0.034 0.000 1.286 15 N CA -0.482 52.600 53.050 0.054 0.000 0.896 15 N CB 1.025 39.575 38.487 0.106 0.000 1.093 15 N HN 0.198 nan 8.380 nan 0.000 0.480 16 P HA -0.071 nan 4.420 nan 0.000 0.234 16 P C 0.503 177.775 177.300 -0.048 0.000 1.167 16 P CA 0.559 63.650 63.100 -0.016 0.000 0.763 16 P CB 0.191 31.878 31.700 -0.021 0.000 0.835 17 A N -0.269 122.540 122.820 -0.019 0.000 2.119 17 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 17 A C 1.318 178.801 177.584 -0.168 0.000 1.152 17 A CA 0.450 52.420 52.037 -0.111 0.000 0.708 17 A CB -0.556 18.535 19.000 0.152 0.000 0.805 17 A HN 0.189 nan 8.150 nan 0.000 0.460 18 I N 0.253 120.805 120.570 -0.031 0.000 2.474 18 I HA 0.224 4.393 4.170 -0.000 0.000 0.294 18 I C -0.773 175.429 176.117 0.142 0.000 1.005 18 I CA -0.479 60.835 61.300 0.022 0.000 1.113 18 I CB 1.825 39.872 38.000 0.080 0.000 1.289 18 I HN 0.149 nan 8.210 nan 0.000 0.436 19 N N 5.202 123.950 118.700 0.080 0.000 2.408 19 N HA 0.489 5.229 4.740 -0.000 0.000 0.280 19 N C -1.400 174.216 175.510 0.177 0.000 1.002 19 N CA -0.599 52.535 53.050 0.139 0.000 0.907 19 N CB 1.483 39.981 38.487 0.019 0.000 1.161 19 N HN 0.246 nan 8.380 nan 0.000 0.488 20 F N 1.476 121.388 119.950 -0.064 0.000 2.421 20 F HA 0.386 4.913 4.527 -0.000 0.000 0.337 20 F C 0.436 176.205 175.800 -0.052 0.000 1.105 20 F CA -0.479 57.483 58.000 -0.063 0.000 1.049 20 F CB 1.371 40.332 39.000 -0.065 0.000 1.139 20 F HN 0.205 nan 8.300 nan 0.000 0.479 21 Q N 1.214 121.059 119.800 0.075 0.000 2.331 21 Q HA 0.587 4.926 4.340 -0.000 0.000 0.272 21 Q C 0.137 176.138 176.000 0.002 0.000 1.062 21 Q CA -0.621 55.199 55.803 0.028 0.000 0.806 21 Q CB 2.757 31.493 28.738 -0.004 0.000 1.312 21 Q HN 0.943 nan 8.270 nan 0.000 0.431 22 G N 2.174 110.973 108.800 -0.002 0.000 2.593 22 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.237 22 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.237 22 G C -0.317 174.581 174.900 -0.003 0.000 1.312 22 G CA -0.152 44.936 45.100 -0.020 0.000 0.896 22 G HN 0.729 nan 8.290 nan 0.000 0.574 23 D N 0.455 120.841 120.400 -0.022 0.000 2.348 23 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 23 D C 1.395 177.697 176.300 0.004 0.000 1.142 23 D CA 0.532 54.525 54.000 -0.012 0.000 0.904 23 D CB -0.302 40.481 40.800 -0.029 0.000 0.901 23 D HN 0.479 nan 8.370 nan 0.000 0.523 24 V N 0.670 120.598 119.914 0.022 0.000 2.673 24 V HA 0.136 4.256 4.120 -0.000 0.000 0.303 24 V C 0.891 177.072 176.094 0.146 0.000 1.046 24 V CA 0.355 62.681 62.300 0.042 0.000 1.126 24 V CB 1.093 32.914 31.823 -0.003 0.000 0.934 24 V HN 0.141 nan 8.190 nan 0.000 0.487 25 T N 4.008 118.627 114.554 0.109 0.000 2.956 25 T HA 0.555 4.904 4.350 -0.000 0.000 0.312 25 T C -1.155 173.620 174.700 0.125 0.000 1.151 25 T CA -0.476 61.697 62.100 0.123 0.000 1.024 25 T CB 1.672 70.573 68.868 0.055 0.000 1.140 25 T HN 0.348 nan 8.240 nan 0.000 0.473 26 V N 6.057 126.063 119.914 0.154 0.000 2.394 26 V HA 0.470 4.590 4.120 -0.000 0.000 0.282 26 V C 0.439 176.586 176.094 0.088 0.000 1.031 26 V CA -0.732 61.651 62.300 0.139 0.000 0.881 26 V CB 1.089 33.027 31.823 0.192 0.000 0.982 26 V HN 0.797 nan 8.190 nan 0.000 0.451 27 L N 3.561 124.832 121.223 0.080 0.000 2.456 27 L HA 0.266 4.606 4.340 -0.000 0.000 0.257 27 L C 1.881 178.793 176.870 0.070 0.000 1.162 27 L CA -0.111 54.767 54.840 0.064 0.000 0.808 27 L CB 0.950 43.043 42.059 0.057 0.000 1.136 27 L HN 0.827 nan 8.230 nan 0.000 0.466 28 S N -0.127 115.605 115.700 0.054 0.000 2.400 28 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 28 S C 1.098 175.734 174.600 0.060 0.000 1.025 28 S CA 1.520 59.750 58.200 0.050 0.000 0.993 28 S CB -0.931 62.291 63.200 0.037 0.000 0.808 28 S HN 0.887 nan 8.310 nan 0.000 0.478 29 N N 0.512 119.251 118.700 0.066 0.000 2.370 29 N HA 0.318 5.057 4.740 -0.000 0.000 0.198 29 N C 1.099 176.668 175.510 0.098 0.000 1.156 29 N CA 0.221 53.313 53.050 0.071 0.000 0.839 29 N CB -0.031 38.494 38.487 0.062 0.000 0.989 29 N HN 0.553 nan 8.380 nan 0.000 0.468 30 G N 0.165 109.039 108.800 0.124 0.000 2.157 30 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 30 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 30 G C -0.506 174.570 174.900 0.292 0.000 0.979 30 G CA -0.238 44.972 45.100 0.184 0.000 0.650 30 G HN 0.544 nan 8.290 nan 0.000 0.529 31 N N -0.569 118.261 118.700 0.217 0.000 2.476 31 N HA 0.659 5.398 4.740 -0.000 0.000 0.275 31 N C -0.205 175.363 175.510 0.097 0.000 1.190 31 N CA -0.660 52.520 53.050 0.217 0.000 0.977 31 N CB 1.076 39.640 38.487 0.129 0.000 1.200 31 N HN 0.124 nan 8.380 nan 0.000 0.515 32 I N 1.452 121.979 120.570 -0.072 0.000 2.354 32 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 32 I C -0.161 175.869 176.117 -0.144 0.000 1.007 32 I CA -0.367 60.808 61.300 -0.209 0.000 1.167 32 I CB 1.385 39.033 38.000 -0.588 0.000 1.320 32 I HN 0.416 nan 8.210 nan 0.000 0.458 33 Q N 6.488 126.251 119.800 -0.063 0.000 2.349 33 Q HA 0.300 4.640 4.340 -0.000 0.000 0.254 33 Q C 0.258 176.228 176.000 -0.051 0.000 0.980 33 Q CA -0.400 55.385 55.803 -0.031 0.000 0.924 33 Q CB 1.183 29.923 28.738 0.003 0.000 1.209 33 Q HN 0.772 nan 8.270 nan 0.000 0.445 34 L N 2.556 123.739 121.223 -0.068 0.000 2.141 34 L HA -0.014 4.325 4.340 -0.000 0.000 0.209 34 L C 1.104 177.929 176.870 -0.076 0.000 1.094 34 L CA 0.971 55.745 54.840 -0.109 0.000 0.763 34 L CB -0.341 41.613 42.059 -0.176 0.000 0.908 34 L HN 0.683 nan 8.230 nan 0.000 0.437 35 T N -3.907 110.645 114.554 -0.004 0.000 2.942 35 T HA 0.290 4.640 4.350 -0.000 0.000 0.289 35 T C -0.294 174.406 174.700 -0.001 0.000 1.044 35 T CA -0.812 61.284 62.100 -0.007 0.000 1.023 35 T CB 2.213 71.096 68.868 0.025 0.000 1.123 35 T HN -0.124 nan 8.240 nan 0.000 0.512 36 N N 1.278 119.964 118.700 -0.023 0.000 2.457 36 N HA 0.191 4.931 4.740 -0.000 0.000 0.250 36 N C 0.604 176.082 175.510 -0.053 0.000 0.982 36 N CA -0.610 52.423 53.050 -0.029 0.000 0.941 36 N CB 0.960 39.431 38.487 -0.027 0.000 1.120 36 N HN 0.456 nan 8.380 nan 0.000 0.505 37 L N 3.207 124.394 121.223 -0.060 0.000 2.187 37 L HA -0.054 4.285 4.340 -0.000 0.000 0.213 37 L C 1.550 178.347 176.870 -0.122 0.000 1.100 37 L CA 1.193 55.965 54.840 -0.113 0.000 0.765 37 L CB -0.479 41.529 42.059 -0.085 0.000 0.904 37 L HN 0.571 nan 8.230 nan 0.000 0.437 38 N N -0.628 118.037 118.700 -0.058 0.000 2.336 38 N HA 0.032 4.772 4.740 -0.000 0.000 0.189 38 N C 0.201 175.693 175.510 -0.030 0.000 1.113 38 N CA 0.231 53.264 53.050 -0.028 0.000 0.858 38 N CB 0.480 38.966 38.487 -0.002 0.000 0.970 38 N HN 0.363 nan 8.380 nan 0.000 0.471 39 K N 0.665 121.034 120.400 -0.052 0.000 2.164 39 K HA 0.396 4.716 4.320 -0.000 0.000 0.258 39 K C -0.361 176.207 176.600 -0.054 0.000 0.951 39 K CA -0.607 55.655 56.287 -0.042 0.000 0.844 39 K CB 2.649 35.126 32.500 -0.038 0.000 1.099 39 K HN -0.268 nan 8.250 nan 0.000 0.435 40 V N 2.983 122.878 119.914 -0.033 0.000 2.649 40 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 40 V C 0.456 176.527 176.094 -0.039 0.000 1.055 40 V CA -0.201 62.081 62.300 -0.030 0.000 1.023 40 V CB 0.527 32.344 31.823 -0.010 0.000 0.992 40 V HN 0.923 nan 8.190 nan 0.000 0.480 41 N N 1.897 120.570 118.700 -0.045 0.000 2.705 41 N HA -0.178 4.562 4.740 -0.000 0.000 0.255 41 N C 0.160 175.636 175.510 -0.057 0.000 1.008 41 N CA 0.427 53.448 53.050 -0.048 0.000 0.742 41 N CB -0.322 38.144 38.487 -0.035 0.000 0.906 41 N HN 0.656 nan 8.380 nan 0.000 0.541 42 S N 0.504 116.165 115.700 -0.066 0.000 2.531 42 S HA 0.386 4.856 4.470 -0.000 0.000 0.279 42 S C 0.031 174.577 174.600 -0.091 0.000 1.305 42 S CA -0.386 57.773 58.200 -0.069 0.000 1.058 42 S CB 0.833 63.994 63.200 -0.065 0.000 0.899 42 S HN 0.194 nan 8.310 nan 0.000 0.493 43 V N 4.244 124.101 119.914 -0.094 0.000 2.577 43 V HA 0.739 4.859 4.120 -0.000 0.000 0.303 43 V C 0.471 176.495 176.094 -0.116 0.000 1.042 43 V CA -0.511 61.714 62.300 -0.126 0.000 0.872 43 V CB 1.722 33.469 31.823 -0.126 0.000 0.998 43 V HN 0.983 nan 8.190 nan 0.000 0.423 44 G N 4.500 113.214 108.800 -0.145 0.000 2.643 44 G HA2 0.770 4.730 3.960 -0.000 0.000 0.305 44 G HA3 0.770 4.730 3.960 -0.000 0.000 0.305 44 G C -1.050 173.765 174.900 -0.142 0.000 1.387 44 G CA -0.755 44.271 45.100 -0.124 0.000 0.982 44 G HN 0.570 nan 8.290 nan 0.000 0.501 45 R N 0.626 121.056 120.500 -0.116 0.000 2.686 45 R HA 0.694 5.033 4.340 -0.000 0.000 0.283 45 R C -1.642 174.566 176.300 -0.152 0.000 0.978 45 R CA -0.937 55.109 56.100 -0.089 0.000 0.897 45 R CB 2.943 33.228 30.300 -0.025 0.000 1.192 45 R HN 0.433 nan 8.270 nan 0.000 0.457 46 V N 4.710 124.517 119.914 -0.178 0.000 2.588 46 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 46 V C -1.330 174.647 176.094 -0.196 0.000 1.042 46 V CA -0.633 61.478 62.300 -0.315 0.000 0.877 46 V CB 1.716 33.253 31.823 -0.477 0.000 0.996 46 V HN 0.609 nan 8.190 nan 0.000 0.425 47 L N 5.525 126.662 121.223 -0.142 0.000 2.333 47 L HA 0.531 4.871 4.340 -0.000 0.000 0.263 47 L C -1.258 175.641 176.870 0.048 0.000 1.014 47 L CA -1.012 53.780 54.840 -0.080 0.000 0.820 47 L CB 2.185 44.186 42.059 -0.096 0.000 1.352 47 L HN 0.734 nan 8.230 nan 0.000 0.421 48 Y N 1.056 121.356 120.300 -0.001 0.000 2.436 48 Y HA 0.242 4.792 4.550 -0.000 0.000 0.336 48 Y C 1.017 176.860 175.900 -0.096 0.000 1.049 48 Y CA -0.139 57.883 58.100 -0.129 0.000 1.294 48 Y CB 1.537 39.800 38.460 -0.327 0.000 1.179 48 Y HN 0.700 nan 8.280 nan 0.000 0.520 49 A N 6.570 129.092 122.820 -0.497 0.000 1.978 49 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 49 A C 1.299 178.657 177.584 -0.375 0.000 1.170 49 A CA 1.136 52.955 52.037 -0.364 0.000 0.636 49 A CB -0.470 18.355 19.000 -0.292 0.000 0.810 49 A HN 0.787 nan 8.150 nan 0.000 0.448 50 M N 1.837 121.038 119.600 -0.666 0.000 2.120 50 M HA 0.235 4.715 4.480 -0.000 0.000 0.354 50 M C -2.420 173.878 176.300 -0.003 0.000 1.287 50 M CA -2.381 52.749 55.300 -0.284 0.000 1.103 50 M CB 1.132 33.595 32.600 -0.229 0.000 1.623 50 M HN 0.020 nan 8.290 nan 0.000 0.471 51 P HA 0.104 nan 4.420 nan 0.000 0.268 51 P C -1.164 176.214 177.300 0.129 0.000 1.205 51 P CA -0.207 62.931 63.100 0.063 0.000 0.771 51 P CB 0.722 32.429 31.700 0.012 0.000 0.858 52 V N 4.171 124.192 119.914 0.178 0.000 2.581 52 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 52 V C 0.884 177.074 176.094 0.160 0.000 1.041 52 V CA -0.774 61.656 62.300 0.217 0.000 0.907 52 V CB 1.721 33.746 31.823 0.336 0.000 0.994 52 V HN 0.533 nan 8.190 nan 0.000 0.442 53 R N 4.331 124.908 120.500 0.128 0.000 2.230 53 R HA 0.362 4.702 4.340 -0.000 0.000 0.337 53 R C 0.754 177.136 176.300 0.137 0.000 1.063 53 R CA -0.318 55.814 56.100 0.053 0.000 0.935 53 R CB 0.466 30.771 30.300 0.008 0.000 1.121 53 R HN 0.886 nan 8.270 nan 0.000 0.486 54 I N 2.077 122.760 120.570 0.189 0.000 3.251 54 I HA 0.229 4.399 4.170 -0.000 0.000 0.277 54 I C -0.087 176.306 176.117 0.459 0.000 1.268 54 I CA -0.278 61.238 61.300 0.360 0.000 1.449 54 I CB -0.150 38.107 38.000 0.429 0.000 1.083 54 I HN 0.416 nan 8.210 nan 0.000 0.464 55 W N 0.450 121.827 121.300 0.128 0.000 3.700 55 W HA 0.526 5.186 4.660 -0.000 0.000 0.279 55 W C -1.831 174.737 176.519 0.082 0.000 1.270 55 W CA -1.181 56.229 57.345 0.109 0.000 1.216 55 W CB 0.392 29.917 29.460 0.108 0.000 1.292 55 W HN -0.207 nan 8.180 nan 0.000 0.557 56 S N 1.308 117.112 115.700 0.174 0.000 2.489 56 S HA 0.386 4.855 4.470 -0.000 0.000 0.291 56 S C 1.109 175.808 174.600 0.165 0.000 1.151 56 S CA 0.293 58.494 58.200 0.002 0.000 1.082 56 S CB 1.469 64.697 63.200 0.046 0.000 1.019 56 S HN 0.579 nan 8.310 nan 0.000 0.492 57 S N 4.376 120.076 115.700 -0.001 0.000 2.453 57 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 57 S C 1.820 176.504 174.600 0.140 0.000 1.005 57 S CA 0.488 58.800 58.200 0.187 0.000 0.949 57 S CB -0.561 62.679 63.200 0.067 0.000 0.774 57 S HN 0.839 nan 8.310 nan 0.000 0.510 58 A N 3.030 125.897 122.820 0.078 0.000 1.821 58 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 58 A C 2.607 180.242 177.584 0.085 0.000 1.216 58 A CA 2.304 54.380 52.037 0.065 0.000 0.615 58 A CB -1.766 17.257 19.000 0.039 0.000 0.862 58 A HN 0.685 nan 8.150 nan 0.000 0.450 59 T N -3.759 110.849 114.554 0.090 0.000 2.951 59 T HA 0.330 4.680 4.350 -0.000 0.000 0.268 59 T C 1.494 176.265 174.700 0.119 0.000 1.073 59 T CA 1.371 63.525 62.100 0.091 0.000 1.134 59 T CB -0.362 68.555 68.868 0.083 0.000 0.884 59 T HN 2.006 nan 8.240 nan 0.000 0.479 60 G N 1.385 110.294 108.800 0.181 0.000 2.136 60 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 60 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 60 G C -0.203 174.817 174.900 0.201 0.000 0.989 60 G CA -0.024 45.207 45.100 0.218 0.000 0.682 60 G HN 0.698 nan 8.290 nan 0.000 0.522 61 N N -0.663 118.163 118.700 0.211 0.000 2.518 61 N HA 0.508 5.248 4.740 -0.000 0.000 0.283 61 N C -0.005 175.669 175.510 0.272 0.000 1.119 61 N CA -0.569 52.593 53.050 0.186 0.000 0.983 61 N CB 1.795 40.366 38.487 0.141 0.000 1.139 61 N HN 0.040 nan 8.380 nan 0.000 0.465 62 V N 1.462 121.515 119.914 0.231 0.000 2.612 62 V HA 0.522 4.642 4.120 -0.000 0.000 0.301 62 V C 0.379 176.643 176.094 0.282 0.000 1.046 62 V CA -0.661 61.822 62.300 0.305 0.000 0.946 62 V CB 1.453 33.434 31.823 0.263 0.000 1.003 62 V HN 0.762 nan 8.190 nan 0.000 0.459 63 A N 3.279 126.309 122.820 0.350 0.000 2.272 63 A HA 0.754 5.073 4.320 -0.000 0.000 0.275 63 A C 0.202 177.992 177.584 0.343 0.000 1.096 63 A CA -0.292 51.929 52.037 0.307 0.000 0.822 63 A CB 0.594 19.796 19.000 0.337 0.000 1.088 63 A HN 0.758 nan 8.150 nan 0.000 0.495 64 S N -0.505 115.332 115.700 0.227 0.000 2.503 64 S HA 0.776 5.246 4.470 -0.000 0.000 0.301 64 S C -1.015 173.681 174.600 0.159 0.000 1.087 64 S CA -0.302 57.974 58.200 0.126 0.000 1.042 64 S CB 1.016 64.209 63.200 -0.010 0.000 1.043 64 S HN 0.843 nan 8.310 nan 0.000 0.489 65 F N 0.813 120.827 119.950 0.106 0.000 2.601 65 F HA 0.841 5.368 4.527 -0.000 0.000 0.309 65 F C -1.637 174.100 175.800 -0.104 0.000 1.089 65 F CA -1.468 56.460 58.000 -0.120 0.000 0.940 65 F CB 0.898 39.806 39.000 -0.153 0.000 1.273 65 F HN 0.385 nan 8.300 nan 0.000 0.450 66 L N 2.683 123.895 121.223 -0.018 0.000 2.343 66 L HA 0.798 5.138 4.340 -0.000 0.000 0.278 66 L C -0.834 176.013 176.870 -0.038 0.000 0.996 66 L CA 0.154 54.988 54.840 -0.009 0.000 0.831 66 L CB 1.623 43.627 42.059 -0.092 0.000 1.232 66 L HN 1.022 nan 8.230 nan 0.000 0.413 67 T N 2.755 117.406 114.554 0.162 0.000 2.906 67 T HA 0.882 5.232 4.350 -0.000 0.000 0.295 67 T C -1.187 173.607 174.700 0.156 0.000 1.075 67 T CA 0.061 62.291 62.100 0.217 0.000 1.005 67 T CB 1.293 70.478 68.868 0.528 0.000 1.136 67 T HN 0.919 nan 8.240 nan 0.000 0.498 68 S N 2.330 118.159 115.700 0.216 0.000 2.537 68 S HA 0.868 5.337 4.470 -0.000 0.000 0.270 68 S C -1.475 173.308 174.600 0.304 0.000 1.142 68 S CA -0.880 57.343 58.200 0.037 0.000 0.870 68 S CB 1.342 64.543 63.200 0.003 0.000 1.112 68 S HN 0.976 nan 8.310 nan 0.000 0.466 69 F N -0.917 119.151 119.950 0.196 0.000 2.665 69 F HA 0.831 5.358 4.527 -0.000 0.000 0.308 69 F C -0.765 175.075 175.800 0.066 0.000 1.112 69 F CA -0.758 57.371 58.000 0.216 0.000 0.972 69 F CB 1.073 40.211 39.000 0.229 0.000 1.295 69 F HN 0.789 nan 8.300 nan 0.000 0.440 70 S N 2.230 118.115 115.700 0.308 0.000 2.472 70 S HA 0.901 5.371 4.470 -0.000 0.000 0.303 70 S C -1.058 173.637 174.600 0.157 0.000 1.099 70 S CA -0.481 57.788 58.200 0.114 0.000 1.077 70 S CB 1.563 64.797 63.200 0.057 0.000 1.031 70 S HN 1.222 nan 8.310 nan 0.000 0.487 71 F N -0.424 119.522 119.950 -0.006 0.000 2.675 71 F HA 0.900 5.427 4.527 -0.000 0.000 0.324 71 F C -0.822 174.962 175.800 -0.026 0.000 1.106 71 F CA -1.068 56.880 58.000 -0.085 0.000 0.970 71 F CB 1.323 40.189 39.000 -0.223 0.000 1.385 71 F HN 0.804 nan 8.300 nan 0.000 0.489 72 E N 1.796 122.207 120.200 0.353 0.000 2.352 72 E HA 0.533 4.883 4.350 -0.000 0.000 0.280 72 E C -2.123 174.628 176.600 0.251 0.000 0.930 72 E CA -0.931 55.601 56.400 0.221 0.000 0.765 72 E CB 2.282 32.030 29.700 0.080 0.000 1.219 72 E HN 0.856 nan 8.360 nan 0.000 0.434 73 M N 3.342 123.065 119.600 0.205 0.000 2.326 73 M HA 0.419 4.899 4.480 -0.000 0.000 0.306 73 M C -0.865 175.448 176.300 0.022 0.000 1.054 73 M CA -0.770 54.580 55.300 0.084 0.000 0.922 73 M CB 2.364 35.044 32.600 0.134 0.000 1.632 73 M HN 0.340 nan 8.290 nan 0.000 0.436 74 K N 1.823 122.199 120.400 -0.039 0.000 2.378 74 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 74 K C -1.385 175.190 176.600 -0.043 0.000 0.931 74 K CA -0.688 55.584 56.287 -0.025 0.000 0.794 74 K CB 1.635 34.127 32.500 -0.013 0.000 1.181 74 K HN 0.516 nan 8.250 nan 0.000 0.425 75 D N 3.077 123.467 120.400 -0.016 0.000 2.382 75 D HA 0.199 4.838 4.640 -0.000 0.000 0.240 75 D C 0.048 176.355 176.300 0.012 0.000 1.146 75 D CA 0.152 54.152 54.000 -0.001 0.000 0.897 75 D CB 0.640 41.450 40.800 0.016 0.000 1.197 75 D HN 0.517 nan 8.370 nan 0.000 0.432 76 I N -2.818 117.776 120.570 0.040 0.000 2.608 76 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 76 I C -0.304 175.892 176.117 0.131 0.000 1.049 76 I CA -1.185 60.159 61.300 0.073 0.000 1.063 76 I CB 1.844 39.884 38.000 0.066 0.000 1.248 76 I HN -0.100 nan 8.210 nan 0.000 0.424 77 K N 3.713 124.175 120.400 0.102 0.000 2.491 77 K HA 0.022 4.342 4.320 -0.000 0.000 0.279 77 K C -0.549 176.090 176.600 0.064 0.000 1.026 77 K CA 0.439 56.768 56.287 0.070 0.000 1.070 77 K CB 0.351 32.871 32.500 0.033 0.000 0.887 77 K HN 0.727 nan 8.250 nan 0.000 0.481 78 D N 1.400 121.778 120.400 -0.037 0.000 2.540 78 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 78 D C -0.382 175.924 176.300 0.010 0.000 1.250 78 D CA -0.367 53.623 54.000 -0.017 0.000 0.817 78 D CB -0.306 40.457 40.800 -0.062 0.000 1.060 78 D HN 0.306 nan 8.370 nan 0.000 0.508 79 Y N 1.565 121.864 120.300 -0.003 0.000 2.709 79 Y HA 0.104 4.654 4.550 -0.000 0.000 0.348 79 Y C 0.939 176.838 175.900 -0.000 0.000 1.267 79 Y CA 0.157 58.254 58.100 -0.006 0.000 1.486 79 Y CB 0.410 38.862 38.460 -0.014 0.000 1.356 79 Y HN -0.162 nan 8.280 nan 0.000 0.639 80 D N 3.415 123.929 120.400 0.190 0.000 2.312 80 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 80 D C -2.508 173.848 176.300 0.093 0.000 1.150 80 D CA -1.752 52.322 54.000 0.122 0.000 0.870 80 D CB 0.766 41.634 40.800 0.114 0.000 1.153 80 D HN 0.149 nan 8.370 nan 0.000 0.457 81 P HA 0.205 nan 4.420 nan 0.000 0.258 81 P C -1.125 176.238 177.300 0.104 0.000 1.214 81 P CA 0.325 63.464 63.100 0.066 0.000 0.872 81 P CB 0.380 32.118 31.700 0.064 0.000 0.890 82 A N 3.182 126.040 122.820 0.064 0.000 2.587 82 A HA 0.465 4.784 4.320 -0.000 0.000 0.293 82 A C 0.053 177.730 177.584 0.156 0.000 1.087 82 A CA -0.501 51.593 52.037 0.095 0.000 0.692 82 A CB 1.247 20.179 19.000 -0.114 0.000 1.291 82 A HN 0.315 nan 8.150 nan 0.000 0.407 83 D N 0.035 120.559 120.400 0.205 0.000 2.449 83 D HA 0.401 5.041 4.640 -0.000 0.000 0.210 83 D C 0.892 177.323 176.300 0.218 0.000 1.094 83 D CA 1.477 55.588 54.000 0.184 0.000 0.846 83 D CB 1.233 42.097 40.800 0.107 0.000 1.003 83 D HN 1.358 nan 8.370 nan 0.000 0.504 84 G N 0.891 109.851 108.800 0.267 0.000 2.373 84 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.634 84 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.634 84 G C -1.263 173.641 174.900 0.006 0.000 1.267 84 G CA -0.882 44.356 45.100 0.230 0.000 1.008 84 G HN 0.062 nan 8.290 nan 0.000 0.497 85 I N 0.289 120.860 120.570 0.002 0.000 2.693 85 I HA 0.769 4.938 4.170 -0.000 0.000 0.303 85 I C -0.011 176.145 176.117 0.065 0.000 1.025 85 I CA -1.028 60.202 61.300 -0.117 0.000 1.086 85 I CB 2.137 39.907 38.000 -0.384 0.000 1.268 85 I HN 0.671 nan 8.210 nan 0.000 0.440 86 I N 4.450 125.058 120.570 0.063 0.000 2.569 86 I HA 0.383 4.552 4.170 -0.000 0.000 0.290 86 I C -1.686 174.620 176.117 0.315 0.000 1.088 86 I CA -0.653 60.755 61.300 0.181 0.000 1.047 86 I CB 2.015 40.005 38.000 -0.017 0.000 1.237 86 I HN 0.479 nan 8.210 nan 0.000 0.421 87 F N 9.823 129.935 119.950 0.270 0.000 2.405 87 F HA 0.631 5.158 4.527 -0.000 0.000 0.355 87 F C -1.215 174.682 175.800 0.162 0.000 1.121 87 F CA -0.863 57.176 58.000 0.065 0.000 1.112 87 F CB 0.636 39.723 39.000 0.145 0.000 1.126 87 F HN 0.328 nan 8.300 nan 0.000 0.481 88 F N 4.967 124.395 119.950 -0.870 0.000 2.664 88 F HA 0.852 5.379 4.527 -0.000 0.000 0.329 88 F C -1.729 173.584 175.800 -0.813 0.000 1.090 88 F CA -1.595 56.012 58.000 -0.655 0.000 0.978 88 F CB 1.501 40.289 39.000 -0.353 0.000 1.378 88 F HN 0.178 nan 8.300 nan 0.000 0.495 89 I N 1.771 122.031 120.570 -0.517 0.000 2.512 89 I HA 0.748 4.918 4.170 -0.000 0.000 0.287 89 I C -0.545 175.412 176.117 -0.265 0.000 1.069 89 I CA -0.749 60.103 61.300 -0.748 0.000 1.056 89 I CB 1.517 38.995 38.000 -0.871 0.000 1.229 89 I HN 1.007 nan 8.210 nan 0.000 0.429 90 A N 6.867 129.537 122.820 -0.249 0.000 2.504 90 A HA 0.946 5.265 4.320 -0.000 0.000 0.285 90 A C -2.943 174.534 177.584 -0.178 0.000 1.261 90 A CA -1.864 50.119 52.037 -0.090 0.000 0.741 90 A CB 1.314 20.391 19.000 0.127 0.000 1.327 90 A HN 0.378 nan 8.150 nan 0.000 0.441 91 P HA 0.111 nan 4.420 nan 0.000 0.268 91 P C 0.361 177.600 177.300 -0.101 0.000 1.205 91 P CA 0.278 63.271 63.100 -0.178 0.000 0.771 91 P CB 0.446 32.019 31.700 -0.212 0.000 0.858 92 E N 1.880 122.032 120.200 -0.079 0.000 2.273 92 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 92 E C 0.428 177.003 176.600 -0.043 0.000 1.002 92 E CA 1.645 58.012 56.400 -0.055 0.000 0.828 92 E CB -0.597 29.078 29.700 -0.042 0.000 0.747 92 E HN 0.490 nan 8.360 nan 0.000 0.491 93 D N 0.588 120.966 120.400 -0.038 0.000 2.339 93 D HA -0.047 4.593 4.640 -0.000 0.000 0.217 93 D C 0.414 176.705 176.300 -0.016 0.000 1.050 93 D CA 0.038 54.023 54.000 -0.024 0.000 0.856 93 D CB 0.021 40.810 40.800 -0.017 0.000 0.922 93 D HN 0.015 nan 8.370 nan 0.000 0.518 94 T N 0.383 114.928 114.554 -0.016 0.000 2.867 94 T HA -0.026 4.324 4.350 -0.000 0.000 0.290 94 T C -0.226 174.476 174.700 0.004 0.000 1.025 94 T CA 0.371 62.475 62.100 0.007 0.000 1.146 94 T CB 0.239 69.138 68.868 0.051 0.000 1.024 94 T HN 0.103 nan 8.240 nan 0.000 0.519 95 Q N 3.185 122.978 119.800 -0.011 0.000 2.484 95 Q HA 0.444 4.784 4.340 -0.000 0.000 0.285 95 Q C -0.106 175.860 176.000 -0.055 0.000 1.097 95 Q CA -0.853 54.936 55.803 -0.024 0.000 0.802 95 Q CB 1.900 30.626 28.738 -0.020 0.000 1.444 95 Q HN 0.764 nan 8.270 nan 0.000 0.429 96 I N 3.035 123.566 120.570 -0.065 0.000 2.587 96 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 96 I C -1.846 174.224 176.117 -0.078 0.000 1.134 96 I CA -1.310 59.931 61.300 -0.097 0.000 1.410 96 I CB -0.024 37.924 38.000 -0.087 0.000 1.392 96 I HN 0.152 nan 8.210 nan 0.000 0.545 97 P HA -0.042 nan 4.420 nan 0.000 0.260 97 P C -0.253 177.019 177.300 -0.048 0.000 1.172 97 P CA -0.003 63.059 63.100 -0.063 0.000 0.760 97 P CB 0.410 32.064 31.700 -0.076 0.000 0.773 98 A N 4.101 126.902 122.820 -0.031 0.000 2.565 98 A HA 0.388 4.707 4.320 -0.000 0.000 0.237 98 A C 1.566 179.137 177.584 -0.021 0.000 1.053 98 A CA 0.586 52.609 52.037 -0.023 0.000 0.755 98 A CB -1.029 17.962 19.000 -0.015 0.000 0.980 98 A HN 0.941 nan 8.150 nan 0.000 0.506 99 G N 1.492 110.280 108.800 -0.021 0.000 2.176 99 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.252 99 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.252 99 G C 0.497 175.385 174.900 -0.021 0.000 1.024 99 G CA 0.686 45.776 45.100 -0.016 0.000 0.755 99 G HN 1.823 nan 8.290 nan 0.000 0.507 100 S N -0.326 115.353 115.700 -0.035 0.000 2.537 100 S HA 0.352 4.822 4.470 -0.000 0.000 0.286 100 S C 1.804 176.382 174.600 -0.036 0.000 1.299 100 S CA 0.167 58.338 58.200 -0.047 0.000 1.067 100 S CB 0.041 63.197 63.200 -0.074 0.000 0.864 100 S HN 1.096 nan 8.310 nan 0.000 0.494 101 I N 2.798 123.354 120.570 -0.024 0.000 3.956 101 I HA 0.410 4.580 4.170 -0.000 0.000 0.333 101 I C 1.158 177.262 176.117 -0.021 0.000 1.302 101 I CA 0.030 61.323 61.300 -0.011 0.000 1.122 101 I CB -1.058 36.952 38.000 0.016 0.000 1.013 101 I HN 0.842 nan 8.210 nan 0.000 0.405 102 G N 2.079 110.852 108.800 -0.046 0.000 2.583 102 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.292 102 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.292 102 G C 0.786 175.666 174.900 -0.032 0.000 1.203 102 G CA 0.512 45.573 45.100 -0.065 0.000 0.987 102 G HN 1.384 nan 8.290 nan 0.000 0.554 103 G N -0.895 107.885 108.800 -0.032 0.000 2.672 103 G HA2 0.101 4.061 3.960 -0.000 0.000 0.324 103 G HA3 0.101 4.061 3.960 -0.000 0.000 0.324 103 G C 1.950 176.890 174.900 0.067 0.000 1.286 103 G CA 2.412 47.515 45.100 0.004 0.000 1.004 103 G HN 2.483 nan 8.290 nan 0.000 0.548 104 G N -0.312 108.610 108.800 0.204 0.000 2.776 104 G HA2 0.230 4.190 3.960 -0.000 0.000 0.209 104 G HA3 0.230 4.190 3.960 -0.000 0.000 0.209 104 G C 1.696 176.618 174.900 0.037 0.000 1.145 104 G CA 2.102 47.381 45.100 0.298 0.000 0.791 104 G HN 1.755 nan 8.290 nan 0.000 0.530 105 T N -1.454 113.077 114.554 -0.038 0.000 3.088 105 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 105 T C 1.620 176.170 174.700 -0.250 0.000 1.122 105 T CA 0.289 62.261 62.100 -0.213 0.000 1.095 105 T CB -0.185 68.602 68.868 -0.135 0.000 0.930 105 T HN 0.345 nan 8.240 nan 0.000 0.508 106 L N 0.328 121.441 121.223 -0.184 0.000 4.312 106 L HA -0.261 4.079 4.340 -0.000 0.000 0.427 106 L C 1.521 178.194 176.870 -0.328 0.000 1.149 106 L CA 0.576 55.278 54.840 -0.231 0.000 0.978 106 L CB -2.253 39.665 42.059 -0.233 0.000 1.963 106 L HN 0.691 nan 8.230 nan 0.000 0.970 107 G N -1.034 107.583 108.800 -0.305 0.000 2.148 107 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 107 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 107 G C 0.470 175.082 174.900 -0.480 0.000 0.981 107 G CA 0.585 45.484 45.100 -0.335 0.000 0.670 107 G HN 1.119 nan 8.290 nan 0.000 0.528 108 V N -2.627 116.927 119.914 -0.602 0.000 3.382 108 V HA 0.680 4.800 4.120 -0.000 0.000 0.296 108 V C 0.697 176.442 176.094 -0.581 0.000 1.529 108 V CA 1.131 62.934 62.300 -0.829 0.000 1.048 108 V CB 0.301 31.195 31.823 -1.548 0.000 0.878 108 V HN 1.446 nan 8.190 nan 0.000 0.442 109 S N 0.939 116.422 115.700 -0.363 0.000 2.671 109 S HA 0.719 5.189 4.470 -0.000 0.000 0.299 109 S C -0.473 174.062 174.600 -0.109 0.000 1.116 109 S CA -0.016 58.090 58.200 -0.155 0.000 0.912 109 S CB 2.275 65.384 63.200 -0.152 0.000 1.130 109 S HN 0.529 nan 8.310 nan 0.000 0.501 110 D N 0.597 120.973 120.400 -0.041 0.000 2.376 110 D HA 0.276 4.916 4.640 -0.000 0.000 0.281 110 D C 1.183 177.493 176.300 0.017 0.000 1.215 110 D CA -0.234 53.758 54.000 -0.013 0.000 1.062 110 D CB -0.977 39.830 40.800 0.011 0.000 1.124 110 D HN 0.419 nan 8.370 nan 0.000 0.550 111 T N -1.075 113.511 114.554 0.053 0.000 2.777 111 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 111 T C 1.487 176.308 174.700 0.201 0.000 1.040 111 T CA 0.931 63.098 62.100 0.112 0.000 1.141 111 T CB -0.135 68.779 68.868 0.076 0.000 0.868 111 T HN 0.253 nan 8.240 nan 0.000 0.444 112 K N 0.556 121.045 120.400 0.147 0.000 2.504 112 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 112 K C 1.462 178.204 176.600 0.237 0.000 1.036 112 K CA 0.565 56.968 56.287 0.192 0.000 0.984 112 K CB -0.323 32.238 32.500 0.102 0.000 0.788 112 K HN 0.511 nan 8.250 nan 0.000 0.488 113 G N 0.785 109.624 108.800 0.064 0.000 2.165 113 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 113 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 113 G C 0.009 174.866 174.900 -0.072 0.000 1.035 113 G CA 0.240 45.196 45.100 -0.241 0.000 0.744 113 G HN 0.528 nan 8.290 nan 0.000 0.501 114 A N -0.992 121.833 122.820 0.008 0.000 2.356 114 A HA 1.129 5.448 4.320 -0.000 0.000 0.323 114 A C 0.613 178.261 177.584 0.107 0.000 1.119 114 A CA 0.176 52.241 52.037 0.047 0.000 0.790 114 A CB 2.009 21.020 19.000 0.019 0.000 1.273 114 A HN 2.091 nan 8.150 nan 0.000 0.452 115 G N -0.808 108.087 108.800 0.158 0.000 2.428 115 G HA2 0.460 4.420 3.960 -0.000 0.000 0.304 115 G HA3 0.460 4.420 3.960 -0.000 0.000 0.304 115 G C -1.647 173.375 174.900 0.205 0.000 1.303 115 G CA -0.610 44.637 45.100 0.245 0.000 0.825 115 G HN 1.014 nan 8.290 nan 0.000 0.484 116 H N -0.172 119.010 119.070 0.186 0.000 2.725 116 H HA 0.629 5.184 4.556 -0.000 0.000 0.283 116 H C -0.754 174.682 175.328 0.180 0.000 1.110 116 H CA -0.893 55.191 56.048 0.059 0.000 1.289 116 H CB 0.247 30.036 29.762 0.046 0.000 1.400 116 H HN 0.628 nan 8.280 nan 0.000 0.493 117 F N 1.767 121.813 119.950 0.160 0.000 2.878 117 F HA 0.498 5.024 4.527 -0.000 0.000 0.322 117 F C -2.527 173.289 175.800 0.025 0.000 1.154 117 F CA -1.084 56.943 58.000 0.044 0.000 0.896 117 F CB 0.526 39.533 39.000 0.011 0.000 1.313 117 F HN 0.033 nan 8.300 nan 0.000 0.451 118 V N 0.958 120.911 119.914 0.064 0.000 2.789 118 V HA 0.996 5.116 4.120 -0.000 0.000 0.311 118 V C -0.069 176.133 176.094 0.180 0.000 1.073 118 V CA 0.042 62.338 62.300 -0.007 0.000 0.921 118 V CB 1.379 33.177 31.823 -0.042 0.000 1.009 118 V HN 1.449 nan 8.190 nan 0.000 0.426 119 G N 2.016 110.936 108.800 0.200 0.000 2.550 119 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 119 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 119 G C -2.106 172.928 174.900 0.223 0.000 1.402 119 G CA -0.456 44.773 45.100 0.215 0.000 0.784 119 G HN 0.587 nan 8.290 nan 0.000 0.482 120 V N 1.277 121.361 119.914 0.285 0.000 2.409 120 V HA 0.449 4.569 4.120 -0.000 0.000 0.290 120 V C -0.157 175.993 176.094 0.094 0.000 1.017 120 V CA -0.709 61.715 62.300 0.208 0.000 0.841 120 V CB 0.959 33.015 31.823 0.387 0.000 1.003 120 V HN 0.939 nan 8.190 nan 0.000 0.426 121 E N 3.954 124.075 120.200 -0.131 0.000 2.248 121 E HA 0.670 5.019 4.350 -0.000 0.000 0.272 121 E C -1.537 174.697 176.600 -0.611 0.000 1.008 121 E CA -0.716 55.583 56.400 -0.168 0.000 0.856 121 E CB 1.651 31.311 29.700 -0.068 0.000 1.120 121 E HN 0.408 nan 8.360 nan 0.000 0.397 122 F N 1.375 121.269 119.950 -0.094 0.000 2.453 122 F HA 0.222 4.749 4.527 -0.000 0.000 0.358 122 F C -0.342 175.494 175.800 0.060 0.000 1.129 122 F CA -1.029 56.908 58.000 -0.105 0.000 1.200 122 F CB 0.932 39.779 39.000 -0.255 0.000 1.431 122 F HN 0.422 nan 8.300 nan 0.000 0.503 123 D N 1.593 121.990 120.400 -0.006 0.000 2.325 123 D HA 0.120 4.760 4.640 -0.000 0.000 0.251 123 D C 0.991 177.349 176.300 0.097 0.000 1.196 123 D CA 0.233 54.190 54.000 -0.071 0.000 0.866 123 D CB 1.252 41.737 40.800 -0.526 0.000 1.101 123 D HN 0.515 nan 8.370 nan 0.000 0.476 124 T N 1.235 115.923 114.554 0.224 0.000 3.174 124 T HA 0.171 4.520 4.350 -0.000 0.000 0.269 124 T C -0.200 174.667 174.700 0.278 0.000 1.017 124 T CA -0.517 61.725 62.100 0.237 0.000 0.899 124 T CB -0.395 68.609 68.868 0.227 0.000 1.077 124 T HN 0.300 nan 8.240 nan 0.000 0.552 125 Y N 0.877 121.269 120.300 0.154 0.000 2.323 125 Y HA 0.566 5.116 4.550 -0.000 0.000 0.322 125 Y C -0.699 175.309 175.900 0.180 0.000 1.133 125 Y CA -1.216 56.970 58.100 0.144 0.000 1.093 125 Y CB 1.915 40.446 38.460 0.119 0.000 1.203 125 Y HN 0.074 nan 8.280 nan 0.000 0.427 126 S N 4.636 120.018 115.700 -0.530 0.000 2.488 126 S HA 0.273 4.743 4.470 -0.000 0.000 0.278 126 S C -0.763 173.590 174.600 -0.412 0.000 1.259 126 S CA -0.153 57.855 58.200 -0.321 0.000 1.061 126 S CB -0.413 62.646 63.200 -0.236 0.000 0.910 126 S HN 0.679 nan 8.310 nan 0.000 0.491 127 N N 2.518 121.186 118.700 -0.053 0.000 2.626 127 N HA 0.189 4.929 4.740 -0.000 0.000 0.242 127 N C 0.944 176.426 175.510 -0.048 0.000 1.005 127 N CA -0.366 52.697 53.050 0.022 0.000 0.905 127 N CB 1.517 40.132 38.487 0.213 0.000 1.128 127 N HN 0.557 nan 8.380 nan 0.000 0.512 128 S N 1.316 116.965 115.700 -0.085 0.000 2.402 128 S HA -0.274 4.196 4.470 -0.000 0.000 0.233 128 S C 1.597 176.128 174.600 -0.116 0.000 1.030 128 S CA 1.100 59.252 58.200 -0.081 0.000 1.003 128 S CB -0.209 62.949 63.200 -0.070 0.000 0.813 128 S HN 0.675 nan 8.310 nan 0.000 0.477 129 E N 1.125 121.179 120.200 -0.243 0.000 2.338 129 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 129 E C 0.849 177.255 176.600 -0.323 0.000 1.007 129 E CA 0.989 57.179 56.400 -0.350 0.000 0.849 129 E CB -0.650 28.726 29.700 -0.540 0.000 0.774 129 E HN 0.885 nan 8.360 nan 0.000 0.506 130 Y N 0.585 120.908 120.300 0.039 0.000 2.531 130 Y HA 0.249 4.799 4.550 -0.000 0.000 0.249 130 Y C 0.105 176.024 175.900 0.032 0.000 1.168 130 Y CA -0.528 57.598 58.100 0.044 0.000 1.226 130 Y CB 0.391 38.891 38.460 0.067 0.000 1.177 130 Y HN -0.127 nan 8.280 nan 0.000 0.527 131 N N 1.265 120.024 118.700 0.098 0.000 2.780 131 N HA -0.172 4.567 4.740 -0.000 0.000 0.248 131 N C -1.338 174.184 175.510 0.021 0.000 1.102 131 N CA 0.868 53.944 53.050 0.044 0.000 0.697 131 N CB -1.187 37.328 38.487 0.046 0.000 1.028 131 N HN 0.421 nan 8.380 nan 0.000 0.554 132 D N 0.799 121.214 120.400 0.025 0.000 2.362 132 D HA 0.271 4.911 4.640 -0.000 0.000 0.242 132 D C -1.791 174.395 176.300 -0.190 0.000 1.132 132 D CA -0.695 53.266 54.000 -0.064 0.000 0.907 132 D CB 0.567 41.411 40.800 0.073 0.000 1.195 132 D HN 0.088 nan 8.370 nan 0.000 0.429 133 P HA 0.101 nan 4.420 nan 0.000 0.272 133 P C -1.823 175.375 177.300 -0.171 0.000 1.230 133 P CA -0.965 61.972 63.100 -0.272 0.000 0.788 133 P CB 0.144 31.636 31.700 -0.346 0.000 0.949 134 P HA -0.078 nan 4.420 nan 0.000 0.236 134 P C -0.024 177.261 177.300 -0.025 0.000 1.172 134 P CA 1.171 64.235 63.100 -0.060 0.000 0.759 134 P CB -0.141 31.533 31.700 -0.043 0.000 0.843 135 T N -4.493 110.067 114.554 0.010 0.000 2.812 135 T HA 0.336 4.686 4.350 -0.000 0.000 0.294 135 T C -0.760 174.094 174.700 0.256 0.000 1.159 135 T CA -0.920 61.231 62.100 0.084 0.000 1.008 135 T CB 0.862 69.768 68.868 0.064 0.000 1.289 135 T HN -0.326 nan 8.240 nan 0.000 0.514 136 D N 2.343 122.873 120.400 0.217 0.000 2.525 136 D HA 0.295 4.935 4.640 -0.000 0.000 0.235 136 D C 0.467 177.043 176.300 0.459 0.000 1.137 136 D CA 0.998 55.166 54.000 0.281 0.000 0.868 136 D CB 0.095 40.923 40.800 0.047 0.000 1.180 136 D HN 0.788 nan 8.370 nan 0.000 0.465 137 H N -1.864 117.430 119.070 0.373 0.000 2.918 137 H HA 0.643 5.199 4.556 -0.000 0.000 0.303 137 H C -1.442 174.048 175.328 0.271 0.000 1.380 137 H CA -1.026 55.226 56.048 0.340 0.000 1.134 137 H CB 0.145 30.011 29.762 0.174 0.000 1.842 137 H HN 0.102 nan 8.280 nan 0.000 0.533 138 V N -0.093 119.890 119.914 0.115 0.000 2.604 138 V HA 0.738 4.858 4.120 -0.000 0.000 0.305 138 V C 0.388 176.440 176.094 -0.069 0.000 1.043 138 V CA -0.074 62.084 62.300 -0.238 0.000 0.888 138 V CB 1.572 33.166 31.823 -0.382 0.000 0.995 138 V HN 1.137 nan 8.190 nan 0.000 0.429 139 G N 3.121 111.844 108.800 -0.129 0.000 2.660 139 G HA2 0.691 4.650 3.960 -0.000 0.000 0.294 139 G HA3 0.691 4.650 3.960 -0.000 0.000 0.294 139 G C -1.532 173.369 174.900 0.000 0.000 1.369 139 G CA -0.618 44.487 45.100 0.009 0.000 0.912 139 G HN 0.406 nan 8.290 nan 0.000 0.479 140 I N 2.088 122.684 120.570 0.043 0.000 2.307 140 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 140 I C -0.879 175.275 176.117 0.061 0.000 1.021 140 I CA -0.905 60.434 61.300 0.065 0.000 1.224 140 I CB 0.987 39.029 38.000 0.070 0.000 1.376 140 I HN 0.268 nan 8.210 nan 0.000 0.470 141 D N 6.059 126.507 120.400 0.080 0.000 2.198 141 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 141 D C -0.214 176.049 176.300 -0.061 0.000 1.079 141 D CA -0.192 53.842 54.000 0.055 0.000 0.854 141 D CB 2.800 43.720 40.800 0.200 0.000 1.148 141 D HN 0.093 nan 8.370 nan 0.000 0.456 142 V N 3.091 122.909 119.914 -0.161 0.000 2.327 142 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 142 V C 0.361 176.223 176.094 -0.386 0.000 1.019 142 V CA -0.766 61.386 62.300 -0.246 0.000 0.814 142 V CB 0.063 31.814 31.823 -0.121 0.000 1.040 142 V HN 0.714 nan 8.190 nan 0.000 0.440 143 N N 1.616 119.849 118.700 -0.779 0.000 2.741 143 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 143 N C 0.038 175.274 175.510 -0.457 0.000 1.112 143 N CA 1.035 53.643 53.050 -0.737 0.000 0.750 143 N CB -0.387 37.887 38.487 -0.356 0.000 1.119 143 N HN 0.707 nan 8.380 nan 0.000 0.561 144 S N -1.088 114.383 115.700 -0.382 0.000 2.556 144 S HA 0.341 4.811 4.470 -0.000 0.000 0.280 144 S C 0.387 175.041 174.600 0.090 0.000 1.141 144 S CA -0.380 57.795 58.200 -0.040 0.000 0.883 144 S CB 1.328 64.495 63.200 -0.054 0.000 1.103 144 S HN 0.354 nan 8.310 nan 0.000 0.453 145 V N 0.383 120.323 119.914 0.042 0.000 3.630 145 V HA 0.327 4.446 4.120 -0.000 0.000 0.273 145 V C 0.584 176.691 176.094 0.022 0.000 1.248 145 V CA 0.799 63.087 62.300 -0.020 0.000 1.170 145 V CB -0.649 31.007 31.823 -0.278 0.000 0.899 145 V HN 0.742 nan 8.190 nan 0.000 0.457 146 D N 1.784 122.213 120.400 0.048 0.000 2.524 146 D HA 0.211 4.851 4.640 -0.000 0.000 0.222 146 D C 0.309 176.650 176.300 0.067 0.000 1.142 146 D CA 0.053 54.112 54.000 0.098 0.000 0.973 146 D CB 0.232 41.095 40.800 0.105 0.000 1.025 146 D HN 0.390 nan 8.370 nan 0.000 0.519 147 S N 1.065 116.816 115.700 0.086 0.000 2.593 147 S HA -0.068 4.402 4.470 -0.000 0.000 0.303 147 S C 1.757 176.384 174.600 0.046 0.000 1.267 147 S CA -0.448 57.796 58.200 0.073 0.000 1.047 147 S CB 1.259 64.523 63.200 0.107 0.000 0.777 147 S HN 0.348 nan 8.310 nan 0.000 0.498 148 V N 2.487 122.419 119.914 0.031 0.000 3.041 148 V HA 0.114 4.234 4.120 -0.000 0.000 0.260 148 V C 0.868 176.979 176.094 0.028 0.000 1.105 148 V CA 1.312 63.624 62.300 0.020 0.000 1.125 148 V CB -0.686 31.142 31.823 0.009 0.000 0.730 148 V HN 0.796 nan 8.190 nan 0.000 0.479 149 K N 0.050 120.474 120.400 0.040 0.000 2.572 149 K HA 0.444 4.764 4.320 -0.000 0.000 0.263 149 K C -0.859 175.777 176.600 0.060 0.000 0.932 149 K CA -0.178 56.134 56.287 0.043 0.000 0.838 149 K CB 2.151 34.674 32.500 0.038 0.000 1.366 149 K HN 0.196 nan 8.250 nan 0.000 0.425 150 T N -1.259 113.333 114.554 0.063 0.000 2.864 150 T HA 0.763 5.112 4.350 -0.000 0.000 0.289 150 T C -1.162 173.590 174.700 0.088 0.000 1.082 150 T CA -0.802 61.358 62.100 0.099 0.000 1.009 150 T CB 1.766 70.703 68.868 0.116 0.000 1.234 150 T HN 0.403 nan 8.240 nan 0.000 0.526 151 V N 0.804 120.795 119.914 0.128 0.000 2.969 151 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 151 V C -3.091 173.123 176.094 0.199 0.000 1.192 151 V CA -2.219 60.156 62.300 0.125 0.000 0.962 151 V CB 2.371 34.254 31.823 0.100 0.000 1.045 151 V HN 0.869 nan 8.190 nan 0.000 0.428 152 P HA 0.300 nan 4.420 nan 0.000 0.271 152 P C -1.599 175.896 177.300 0.325 0.000 1.216 152 P CA 0.447 63.679 63.100 0.219 0.000 0.771 152 P CB 0.339 32.120 31.700 0.135 0.000 0.864 153 W N 3.592 124.971 121.300 0.132 0.000 3.038 153 W HA 0.572 5.232 4.660 -0.000 0.000 0.347 153 W C -1.671 174.925 176.519 0.129 0.000 1.219 153 W CA -0.616 56.808 57.345 0.131 0.000 1.142 153 W CB 1.435 30.985 29.460 0.151 0.000 1.484 153 W HN 0.192 nan 8.180 nan 0.000 0.586 154 N N 1.744 119.857 118.700 -0.980 0.000 2.571 154 N HA 0.249 4.989 4.740 -0.000 0.000 0.286 154 N C -1.853 172.926 175.510 -1.217 0.000 1.138 154 N CA -0.271 52.299 53.050 -0.800 0.000 0.859 154 N CB 1.816 40.092 38.487 -0.353 0.000 1.414 154 N HN 0.341 nan 8.380 nan 0.000 0.529 155 S N 2.794 117.845 115.700 -1.083 0.000 2.465 155 S HA 0.320 4.789 4.470 -0.000 0.000 0.280 155 S C -0.433 173.989 174.600 -0.297 0.000 1.232 155 S CA -0.345 57.415 58.200 -0.733 0.000 1.066 155 S CB -0.099 62.919 63.200 -0.302 0.000 0.929 155 S HN 0.325 nan 8.310 nan 0.000 0.494 156 V N 5.739 125.545 119.914 -0.180 0.000 2.347 156 V HA 0.340 4.460 4.120 -0.000 0.000 0.280 156 V C 0.599 176.679 176.094 -0.024 0.000 1.021 156 V CA -0.765 61.483 62.300 -0.087 0.000 0.847 156 V CB 1.289 33.069 31.823 -0.071 0.000 0.990 156 V HN 0.953 nan 8.190 nan 0.000 0.444 157 S N 4.354 120.045 115.700 -0.016 0.000 2.563 157 S HA 0.347 4.817 4.470 -0.000 0.000 0.294 157 S C 1.490 176.093 174.600 0.005 0.000 1.279 157 S CA 0.997 59.198 58.200 0.002 0.000 1.069 157 S CB 0.063 63.262 63.200 -0.002 0.000 0.828 157 S HN 1.935 nan 8.310 nan 0.000 0.497 158 G N 3.068 111.877 108.800 0.014 0.000 2.267 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 158 G C 0.336 175.242 174.900 0.011 0.000 0.998 158 G CA 0.210 45.317 45.100 0.012 0.000 0.620 158 G HN 1.602 nan 8.290 nan 0.000 0.529 159 A N 0.320 123.145 122.820 0.008 0.000 2.440 159 A HA 0.641 4.960 4.320 -0.000 0.000 0.251 159 A C 0.582 178.151 177.584 -0.026 0.000 1.089 159 A CA 0.357 52.392 52.037 -0.004 0.000 0.779 159 A CB 0.887 19.884 19.000 -0.003 0.000 1.022 159 A HN 1.149 nan 8.150 nan 0.000 0.492 160 V N 3.612 123.498 119.914 -0.046 0.000 2.498 160 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 160 V C 0.108 176.097 176.094 -0.175 0.000 1.048 160 V CA -0.264 61.977 62.300 -0.098 0.000 0.967 160 V CB 1.132 32.922 31.823 -0.055 0.000 0.988 160 V HN 0.586 nan 8.190 nan 0.000 0.473 161 V N 5.596 125.271 119.914 -0.398 0.000 2.417 161 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 161 V C -0.017 175.810 176.094 -0.446 0.000 1.024 161 V CA -0.974 61.035 62.300 -0.485 0.000 0.861 161 V CB 1.650 32.918 31.823 -0.925 0.000 0.985 161 V HN 0.815 nan 8.190 nan 0.000 0.436 162 K N 3.812 124.067 120.400 -0.242 0.000 2.265 162 K HA 0.719 5.039 4.320 -0.000 0.000 0.267 162 K C -1.126 175.348 176.600 -0.210 0.000 0.994 162 K CA -0.518 55.656 56.287 -0.188 0.000 0.860 162 K CB 2.085 34.523 32.500 -0.103 0.000 1.099 162 K HN 0.475 nan 8.250 nan 0.000 0.448 163 V N 1.710 121.418 119.914 -0.342 0.000 2.715 163 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 163 V C -0.162 175.669 176.094 -0.438 0.000 1.054 163 V CA -0.767 61.287 62.300 -0.410 0.000 0.928 163 V CB 2.058 33.477 31.823 -0.675 0.000 1.007 163 V HN 0.731 nan 8.190 nan 0.000 0.437 164 T N 2.616 117.024 114.554 -0.243 0.000 2.937 164 T HA 0.591 4.941 4.350 -0.000 0.000 0.297 164 T C -0.754 173.920 174.700 -0.045 0.000 0.991 164 T CA -0.304 61.712 62.100 -0.140 0.000 0.990 164 T CB 1.623 70.448 68.868 -0.071 0.000 0.991 164 T HN 0.411 nan 8.240 nan 0.000 0.440 165 V N 4.824 124.759 119.914 0.034 0.000 2.581 165 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 165 V C -0.409 175.782 176.094 0.162 0.000 1.041 165 V CA -0.822 61.584 62.300 0.176 0.000 0.907 165 V CB 1.904 33.966 31.823 0.397 0.000 0.994 165 V HN 0.786 nan 8.190 nan 0.000 0.442 166 I N 3.599 124.223 120.570 0.091 0.000 2.569 166 I HA 0.382 4.551 4.170 -0.000 0.000 0.290 166 I C -1.751 174.284 176.117 -0.136 0.000 1.088 166 I CA -0.661 60.614 61.300 -0.042 0.000 1.047 166 I CB 2.255 40.221 38.000 -0.056 0.000 1.237 166 I HN 0.674 nan 8.210 nan 0.000 0.421 167 Y N 5.685 125.647 120.300 -0.563 0.000 2.447 167 Y HA 0.361 4.911 4.550 -0.000 0.000 0.325 167 Y C -0.567 175.108 175.900 -0.375 0.000 0.976 167 Y CA -1.015 56.726 58.100 -0.598 0.000 1.280 167 Y CB 0.963 38.663 38.460 -1.266 0.000 1.104 167 Y HN 0.541 nan 8.280 nan 0.000 0.486 168 D N 2.899 122.900 120.400 -0.666 0.000 2.325 168 D HA 0.103 4.742 4.640 -0.000 0.000 0.251 168 D C 1.009 176.916 176.300 -0.654 0.000 1.196 168 D CA 0.464 54.169 54.000 -0.492 0.000 0.866 168 D CB 1.338 41.956 40.800 -0.304 0.000 1.101 168 D HN 0.559 nan 8.370 nan 0.000 0.476 169 S N 2.137 117.604 115.700 -0.388 0.000 2.399 169 S HA -0.230 4.240 4.470 -0.000 0.000 0.231 169 S C 1.930 176.440 174.600 -0.149 0.000 1.022 169 S CA 1.148 59.223 58.200 -0.208 0.000 0.983 169 S CB -0.614 62.593 63.200 0.011 0.000 0.803 169 S HN 0.506 nan 8.310 nan 0.000 0.480 170 S N 2.335 117.953 115.700 -0.137 0.000 2.368 170 S HA -0.131 4.338 4.470 -0.000 0.000 0.224 170 S C 2.077 176.614 174.600 -0.105 0.000 1.029 170 S CA 1.516 59.661 58.200 -0.092 0.000 0.988 170 S CB -1.524 61.630 63.200 -0.076 0.000 0.838 170 S HN 0.836 nan 8.310 nan 0.000 0.462 171 T N -1.788 112.675 114.554 -0.152 0.000 3.044 171 T HA 0.330 4.680 4.350 -0.000 0.000 0.250 171 T C 0.510 175.121 174.700 -0.148 0.000 1.081 171 T CA 0.153 62.176 62.100 -0.128 0.000 1.040 171 T CB -0.569 68.227 68.868 -0.119 0.000 0.962 171 T HN 0.458 nan 8.240 nan 0.000 0.506 172 K N 1.020 121.264 120.400 -0.260 0.000 3.230 172 K HA -0.117 4.203 4.320 -0.000 0.000 0.285 172 K C -0.660 175.822 176.600 -0.197 0.000 1.196 172 K CA 0.701 56.840 56.287 -0.245 0.000 0.838 172 K CB -2.405 30.095 32.500 -0.001 0.000 1.262 172 K HN 0.462 nan 8.250 nan 0.000 0.492 173 T N 1.219 115.577 114.554 -0.326 0.000 2.806 173 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 173 T C -0.329 174.306 174.700 -0.108 0.000 0.966 173 T CA -0.648 61.364 62.100 -0.147 0.000 1.060 173 T CB 1.211 70.005 68.868 -0.123 0.000 0.927 173 T HN 0.204 nan 8.240 nan 0.000 0.485 174 L N 3.601 124.896 121.223 0.121 0.000 2.276 174 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 174 L C -0.490 176.458 176.870 0.129 0.000 1.024 174 L CA 0.024 55.005 54.840 0.235 0.000 0.826 174 L CB 1.038 43.302 42.059 0.341 0.000 1.211 174 L HN 0.508 nan 8.230 nan 0.000 0.422 175 S N 3.863 119.617 115.700 0.090 0.000 2.473 175 S HA 0.789 5.259 4.470 -0.000 0.000 0.307 175 S C -0.762 173.893 174.600 0.091 0.000 1.094 175 S CA -0.578 57.661 58.200 0.065 0.000 1.070 175 S CB 1.803 65.013 63.200 0.017 0.000 1.019 175 S HN 0.414 nan 8.310 nan 0.000 0.480 176 V N 2.118 122.082 119.914 0.084 0.000 2.555 176 V HA 0.839 4.959 4.120 -0.000 0.000 0.302 176 V C -0.225 175.896 176.094 0.045 0.000 1.038 176 V CA -0.766 61.585 62.300 0.086 0.000 0.887 176 V CB 1.585 33.472 31.823 0.107 0.000 0.991 176 V HN 0.965 nan 8.190 nan 0.000 0.434 177 A N 4.359 127.194 122.820 0.025 0.000 2.340 177 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 177 A C -0.907 176.676 177.584 -0.000 0.000 1.195 177 A CA -0.471 51.573 52.037 0.011 0.000 0.769 177 A CB 1.282 20.281 19.000 -0.001 0.000 1.163 177 A HN 0.658 nan 8.150 nan 0.000 0.472 178 V N 2.766 122.694 119.914 0.023 0.000 2.347 178 V HA 0.418 4.537 4.120 -0.000 0.000 0.280 178 V C 0.158 176.283 176.094 0.052 0.000 1.021 178 V CA -0.206 62.112 62.300 0.029 0.000 0.847 178 V CB 1.447 33.287 31.823 0.029 0.000 0.990 178 V HN 0.838 nan 8.190 nan 0.000 0.444 179 T N 5.134 119.699 114.554 0.018 0.000 2.781 179 T HA 0.331 4.680 4.350 -0.000 0.000 0.305 179 T C 0.162 174.891 174.700 0.049 0.000 1.001 179 T CA -0.391 61.728 62.100 0.031 0.000 0.950 179 T CB 0.220 69.086 68.868 -0.003 0.000 0.955 179 T HN 0.665 nan 8.240 nan 0.000 0.471 180 N N 1.920 120.685 118.700 0.108 0.000 2.399 180 N HA 0.113 4.853 4.740 -0.000 0.000 0.250 180 N C 1.159 176.700 175.510 0.051 0.000 1.272 180 N CA -0.417 52.707 53.050 0.123 0.000 0.928 180 N CB 0.480 39.065 38.487 0.165 0.000 1.158 180 N HN 0.506 nan 8.380 nan 0.000 0.463 181 D N 0.326 120.746 120.400 0.034 0.000 2.133 181 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 181 D C 1.141 177.449 176.300 0.012 0.000 1.001 181 D CA 1.666 55.672 54.000 0.009 0.000 0.844 181 D CB -0.209 40.593 40.800 0.003 0.000 0.944 181 D HN 0.786 nan 8.370 nan 0.000 0.447 182 N N -1.862 116.850 118.700 0.019 0.000 2.573 182 N HA -0.039 4.701 4.740 -0.000 0.000 0.187 182 N C 1.400 176.922 175.510 0.020 0.000 1.107 182 N CA 0.894 53.955 53.050 0.017 0.000 0.918 182 N CB 0.256 38.753 38.487 0.017 0.000 0.966 182 N HN 0.278 nan 8.380 nan 0.000 0.448 183 G N -0.059 108.756 108.800 0.026 0.000 2.213 183 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 183 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 183 G C -0.695 174.226 174.900 0.034 0.000 0.992 183 G CA 0.055 45.169 45.100 0.024 0.000 0.632 183 G HN 0.413 nan 8.290 nan 0.000 0.511 184 D N 1.021 121.449 120.400 0.047 0.000 2.372 184 D HA 0.542 5.181 4.640 -0.000 0.000 0.243 184 D C 1.133 177.479 176.300 0.078 0.000 1.121 184 D CA 0.361 54.396 54.000 0.059 0.000 0.898 184 D CB 1.256 42.096 40.800 0.067 0.000 1.202 184 D HN 0.811 nan 8.370 nan 0.000 0.428 185 I N -2.341 118.272 120.570 0.072 0.000 2.562 185 I HA 0.608 4.778 4.170 -0.000 0.000 0.301 185 I C -0.629 175.546 176.117 0.096 0.000 1.003 185 I CA -0.550 60.796 61.300 0.076 0.000 1.127 185 I CB 2.202 40.230 38.000 0.046 0.000 1.304 185 I HN -0.012 nan 8.210 nan 0.000 0.446 186 T N 3.087 117.705 114.554 0.107 0.000 2.848 186 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 186 T C -0.249 174.490 174.700 0.066 0.000 0.995 186 T CA -0.568 61.600 62.100 0.114 0.000 0.970 186 T CB 1.657 70.637 68.868 0.187 0.000 0.976 186 T HN 0.909 nan 8.240 nan 0.000 0.441 187 T N 0.734 115.322 114.554 0.056 0.000 2.907 187 T HA 0.863 5.213 4.350 -0.000 0.000 0.292 187 T C -0.734 173.989 174.700 0.038 0.000 1.043 187 T CA -0.886 61.238 62.100 0.040 0.000 1.003 187 T CB 1.655 70.543 68.868 0.033 0.000 1.084 187 T HN 0.696 nan 8.240 nan 0.000 0.483 188 I N 0.675 121.265 120.570 0.033 0.000 2.775 188 I HA 0.724 4.893 4.170 -0.000 0.000 0.295 188 I C -1.806 174.337 176.117 0.043 0.000 1.287 188 I CA -0.854 60.466 61.300 0.035 0.000 1.029 188 I CB 1.743 39.758 38.000 0.024 0.000 1.282 188 I HN 1.217 nan 8.210 nan 0.000 0.426 189 A N 5.066 127.912 122.820 0.043 0.000 2.572 189 A HA 0.844 5.164 4.320 -0.000 0.000 0.295 189 A C -1.592 176.021 177.584 0.048 0.000 1.072 189 A CA -0.440 51.627 52.037 0.049 0.000 0.691 189 A CB 2.107 21.126 19.000 0.032 0.000 1.291 189 A HN 0.650 nan 8.150 nan 0.000 0.404 190 Q N 0.318 120.154 119.800 0.061 0.000 2.426 190 Q HA 0.552 4.892 4.340 -0.000 0.000 0.278 190 Q C -2.010 174.031 176.000 0.068 0.000 1.007 190 Q CA -0.425 55.412 55.803 0.056 0.000 0.850 190 Q CB 2.081 30.857 28.738 0.062 0.000 1.427 190 Q HN 0.846 nan 8.270 nan 0.000 0.391 191 V N 3.174 123.116 119.914 0.048 0.000 2.530 191 V HA 0.651 4.771 4.120 -0.000 0.000 0.282 191 V C -0.531 175.610 176.094 0.078 0.000 1.048 191 V CA -0.208 62.123 62.300 0.052 0.000 0.997 191 V CB 1.265 33.100 31.823 0.019 0.000 0.987 191 V HN 0.624 nan 8.190 nan 0.000 0.477 192 V N 3.675 123.672 119.914 0.138 0.000 2.711 192 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 192 V C -0.836 175.362 176.094 0.174 0.000 1.097 192 V CA -0.785 61.594 62.300 0.130 0.000 0.906 192 V CB 2.186 34.091 31.823 0.136 0.000 1.015 192 V HN 0.843 nan 8.190 nan 0.000 0.427 193 D N 3.919 124.364 120.400 0.075 0.000 2.441 193 D HA 0.328 4.968 4.640 -0.000 0.000 0.221 193 D C 1.112 177.404 176.300 -0.013 0.000 1.156 193 D CA -0.068 53.959 54.000 0.045 0.000 0.896 193 D CB 1.115 41.899 40.800 -0.027 0.000 1.028 193 D HN 0.479 nan 8.370 nan 0.000 0.509 194 L N 2.881 124.108 121.223 0.007 0.000 2.265 194 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 194 L C 2.201 178.980 176.870 -0.153 0.000 1.117 194 L CA 0.770 55.571 54.840 -0.064 0.000 0.782 194 L CB -0.133 41.863 42.059 -0.106 0.000 0.914 194 L HN 0.324 nan 8.230 nan 0.000 0.441 195 K N 0.440 120.626 120.400 -0.357 0.000 2.418 195 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 195 K C 1.784 178.016 176.600 -0.613 0.000 1.035 195 K CA 0.758 56.474 56.287 -0.951 0.000 1.003 195 K CB 0.224 32.093 32.500 -1.052 0.000 0.793 195 K HN 0.244 nan 8.250 nan 0.000 0.494 196 A N 0.215 122.865 122.820 -0.284 0.000 2.197 196 A HA 0.114 4.434 4.320 -0.000 0.000 0.210 196 A C 1.415 178.955 177.584 -0.073 0.000 1.180 196 A CA 0.168 52.106 52.037 -0.166 0.000 0.846 196 A CB 0.257 19.185 19.000 -0.120 0.000 0.884 196 A HN 0.031 nan 8.150 nan 0.000 0.487 197 K N -0.808 119.567 120.400 -0.042 0.000 2.367 197 K HA 0.442 4.762 4.320 -0.000 0.000 0.195 197 K C 0.017 176.731 176.600 0.190 0.000 1.060 197 K CA 0.355 56.658 56.287 0.026 0.000 1.022 197 K CB 0.330 32.821 32.500 -0.015 0.000 0.894 197 K HN 0.409 nan 8.250 nan 0.000 0.540 198 L N 1.358 122.683 121.223 0.170 0.000 2.303 198 L HA 0.442 4.782 4.340 -0.000 0.000 0.256 198 L C -2.414 174.690 176.870 0.390 0.000 1.034 198 L CA -2.202 52.775 54.840 0.229 0.000 0.832 198 L CB 2.477 44.602 42.059 0.111 0.000 1.403 198 L HN -0.159 nan 8.230 nan 0.000 0.419 199 P HA 0.188 nan 4.420 nan 0.000 0.282 199 P C -0.335 177.088 177.300 0.205 0.000 1.287 199 P CA -0.383 62.900 63.100 0.304 0.000 0.792 199 P CB 0.878 32.629 31.700 0.084 0.000 1.163 200 E N -0.216 119.746 120.200 -0.395 0.000 2.110 200 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 200 E C 0.401 176.779 176.600 -0.370 0.000 0.988 200 E CA 1.136 56.935 56.400 -1.002 0.000 0.804 200 E CB -0.084 29.018 29.700 -0.997 0.000 0.745 200 E HN 0.344 nan 8.360 nan 0.000 0.458 201 R N 0.735 121.123 120.500 -0.188 0.000 2.387 201 R HA 0.367 4.707 4.340 -0.000 0.000 0.314 201 R C -0.486 175.787 176.300 -0.046 0.000 0.958 201 R CA -0.456 55.595 56.100 -0.081 0.000 0.846 201 R CB 1.980 32.234 30.300 -0.075 0.000 1.147 201 R HN -0.059 nan 8.270 nan 0.000 0.447 202 V N -1.372 118.533 119.914 -0.016 0.000 3.105 202 V HA 0.661 4.780 4.120 -0.000 0.000 0.311 202 V C -0.966 175.104 176.094 -0.039 0.000 1.287 202 V CA -1.123 61.134 62.300 -0.071 0.000 1.066 202 V CB 2.481 34.215 31.823 -0.149 0.000 1.105 202 V HN 0.591 nan 8.190 nan 0.000 0.462 203 K N 0.287 120.604 120.400 -0.138 0.000 2.426 203 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 203 K C -1.959 174.462 176.600 -0.298 0.000 0.941 203 K CA -0.349 55.892 56.287 -0.077 0.000 0.808 203 K CB 2.453 34.900 32.500 -0.089 0.000 1.265 203 K HN 0.570 nan 8.250 nan 0.000 0.432 204 F N -0.043 119.740 119.950 -0.279 0.000 2.483 204 F HA 0.714 5.241 4.527 -0.000 0.000 0.329 204 F C 0.819 176.286 175.800 -0.554 0.000 1.064 204 F CA -0.094 57.630 58.000 -0.459 0.000 0.986 204 F CB 2.302 41.194 39.000 -0.179 0.000 1.218 204 F HN 0.684 nan 8.300 nan 0.000 0.484 205 G N 0.481 108.724 108.800 -0.928 0.000 2.322 205 G HA2 0.469 4.429 3.960 -0.000 0.000 0.295 205 G HA3 0.469 4.429 3.960 -0.000 0.000 0.295 205 G C -2.285 171.902 174.900 -1.189 0.000 1.369 205 G CA -0.925 43.567 45.100 -1.013 0.000 0.821 205 G HN 0.322 nan 8.290 nan 0.000 0.536 206 F N 0.238 119.972 119.950 -0.360 0.000 2.522 206 F HA 0.814 5.340 4.527 -0.000 0.000 0.324 206 F C 0.643 176.450 175.800 0.011 0.000 1.077 206 F CA -0.754 57.144 58.000 -0.170 0.000 0.944 206 F CB 2.681 41.443 39.000 -0.397 0.000 1.175 206 F HN 0.518 nan 8.300 nan 0.000 0.468 207 S N 1.365 117.163 115.700 0.163 0.000 2.570 207 S HA 0.933 5.403 4.470 -0.000 0.000 0.286 207 S C -1.355 173.121 174.600 -0.206 0.000 1.099 207 S CA -0.418 57.725 58.200 -0.095 0.000 0.913 207 S CB 1.611 64.593 63.200 -0.363 0.000 1.085 207 S HN 0.948 nan 8.310 nan 0.000 0.480 208 A N 1.907 124.553 122.820 -0.290 0.000 2.547 208 A HA 0.807 5.126 4.320 -0.000 0.000 0.297 208 A C -0.615 176.732 177.584 -0.395 0.000 1.056 208 A CA -0.514 51.250 52.037 -0.455 0.000 0.688 208 A CB 1.440 20.014 19.000 -0.711 0.000 1.282 208 A HN 1.357 nan 8.150 nan 0.000 0.400 209 S N 0.438 115.916 115.700 -0.370 0.000 2.667 209 S HA 0.972 5.442 4.470 -0.000 0.000 0.292 209 S C 0.037 174.556 174.600 -0.135 0.000 1.126 209 S CA -0.209 57.860 58.200 -0.218 0.000 0.881 209 S CB 1.722 64.824 63.200 -0.164 0.000 1.132 209 S HN 2.107 nan 8.310 nan 0.000 0.492 210 G N -0.015 108.735 108.800 -0.083 0.000 2.866 210 G HA2 0.768 4.727 3.960 -0.000 0.000 0.289 210 G HA3 0.768 4.727 3.960 -0.000 0.000 0.289 210 G C -0.686 174.169 174.900 -0.075 0.000 1.396 210 G CA -0.278 44.791 45.100 -0.052 0.000 0.848 210 G HN 1.418 nan 8.290 nan 0.000 0.515 211 S N -1.580 114.065 115.700 -0.093 0.000 2.971 211 S HA 0.494 4.964 4.470 -0.000 0.000 0.320 211 S C 1.207 175.769 174.600 -0.064 0.000 1.111 211 S CA -0.287 57.863 58.200 -0.083 0.000 0.870 211 S CB 0.945 64.071 63.200 -0.123 0.000 1.331 211 S HN 0.739 nan 8.310 nan 0.000 0.635 212 L N 0.289 121.493 121.223 -0.033 0.000 2.044 212 L HA 0.248 4.587 4.340 -0.000 0.000 0.205 212 L C 1.946 178.860 176.870 0.073 0.000 1.075 212 L CA 1.908 56.754 54.840 0.011 0.000 0.747 212 L CB -0.840 41.230 42.059 0.019 0.000 0.903 212 L HN 0.913 nan 8.230 nan 0.000 0.435 213 G N -1.455 107.384 108.800 0.065 0.000 3.044 213 G HA2 0.174 4.133 3.960 -0.000 0.000 0.223 213 G HA3 0.174 4.133 3.960 -0.000 0.000 0.223 213 G C 0.585 175.579 174.900 0.157 0.000 1.123 213 G CA 0.388 45.593 45.100 0.175 0.000 0.765 213 G HN 0.448 nan 8.290 nan 0.000 0.546 214 G N 0.637 109.420 108.800 -0.027 0.000 2.468 214 G HA2 0.626 4.586 3.960 -0.000 0.000 0.320 214 G HA3 0.626 4.586 3.960 -0.000 0.000 0.320 214 G C -0.484 174.343 174.900 -0.122 0.000 1.137 214 G CA -0.645 44.399 45.100 -0.093 0.000 0.984 214 G HN 0.247 nan 8.290 nan 0.000 0.462 215 R N 1.430 121.838 120.500 -0.154 0.000 2.668 215 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 215 R C -0.813 175.388 176.300 -0.166 0.000 1.019 215 R CA -0.920 55.046 56.100 -0.224 0.000 0.894 215 R CB 2.432 32.414 30.300 -0.530 0.000 1.228 215 R HN 0.757 nan 8.270 nan 0.000 0.460 216 Q N 1.100 120.800 119.800 -0.166 0.000 2.702 216 Q HA 0.396 4.736 4.340 -0.000 0.000 0.289 216 Q C -1.333 174.476 176.000 -0.319 0.000 0.923 216 Q CA -0.963 54.707 55.803 -0.222 0.000 0.787 216 Q CB 1.159 29.749 28.738 -0.247 0.000 1.476 216 Q HN 0.500 nan 8.270 nan 0.000 0.402 217 I N 2.329 122.752 120.570 -0.245 0.000 2.379 217 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 217 I C -0.740 175.230 176.117 -0.245 0.000 1.063 217 I CA -0.380 60.818 61.300 -0.169 0.000 1.351 217 I CB 0.093 38.050 38.000 -0.071 0.000 1.410 217 I HN 0.482 nan 8.210 nan 0.000 0.505 218 H N 6.784 125.835 119.070 -0.032 0.000 2.556 218 H HA 0.597 5.153 4.556 -0.000 0.000 0.310 218 H C -0.678 174.613 175.328 -0.061 0.000 1.057 218 H CA -0.434 55.588 56.048 -0.044 0.000 1.264 218 H CB 0.889 30.596 29.762 -0.092 0.000 1.404 218 H HN 0.415 nan 8.280 nan 0.000 0.462 219 L N 3.911 125.174 121.223 0.066 0.000 2.365 219 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 219 L C -0.608 176.250 176.870 -0.019 0.000 1.000 219 L CA -0.879 53.970 54.840 0.015 0.000 0.819 219 L CB 1.938 44.023 42.059 0.042 0.000 1.284 219 L HN 0.531 nan 8.230 nan 0.000 0.418 220 I N 2.904 123.401 120.570 -0.121 0.000 2.330 220 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 220 I C 1.009 177.176 176.117 0.084 0.000 1.025 220 I CA -0.141 61.043 61.300 -0.193 0.000 1.197 220 I CB 1.293 38.978 38.000 -0.524 0.000 1.358 220 I HN 0.720 nan 8.210 nan 0.000 0.467 221 R N 3.189 123.791 120.500 0.170 0.000 2.093 221 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 221 R C 0.414 176.940 176.300 0.376 0.000 1.101 221 R CA 0.713 56.964 56.100 0.252 0.000 0.979 221 R CB 0.126 30.515 30.300 0.147 0.000 0.877 221 R HN 0.771 nan 8.270 nan 0.000 0.441 222 S N -2.062 113.890 115.700 0.419 0.000 2.595 222 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 222 S C -2.229 172.766 174.600 0.658 0.000 1.145 222 S CA -1.130 57.311 58.200 0.403 0.000 0.825 222 S CB 1.653 64.989 63.200 0.226 0.000 1.107 222 S HN 0.273 nan 8.310 nan 0.000 0.461 223 W N 2.150 123.721 121.300 0.451 0.000 3.615 223 W HA 0.666 5.326 4.660 -0.000 0.000 0.319 223 W C -1.395 175.411 176.519 0.478 0.000 1.172 223 W CA -0.156 57.547 57.345 0.596 0.000 1.240 223 W CB 1.514 31.503 29.460 0.881 0.000 1.313 223 W HN 1.320 nan 8.180 nan 0.000 0.487 224 S N 5.062 120.969 115.700 0.346 0.000 2.542 224 S HA 0.907 5.376 4.470 -0.000 0.000 0.293 224 S C -1.478 172.933 174.600 -0.315 0.000 1.089 224 S CA -0.592 57.536 58.200 -0.121 0.000 0.961 224 S CB 2.573 65.740 63.200 -0.055 0.000 1.062 224 S HN 0.723 nan 8.310 nan 0.000 0.483 225 F N 0.581 119.901 119.950 -1.050 0.000 2.641 225 F HA 0.675 5.202 4.527 -0.000 0.000 0.308 225 F C -1.544 173.722 175.800 -0.890 0.000 1.105 225 F CA -0.103 57.261 58.000 -1.060 0.000 0.964 225 F CB 2.052 39.975 39.000 -1.794 0.000 1.294 225 F HN 0.735 nan 8.300 nan 0.000 0.442 226 T N 3.158 116.941 114.554 -1.284 0.000 3.293 226 T HA 0.446 4.795 4.350 -0.000 0.000 0.320 226 T C -1.274 172.900 174.700 -0.878 0.000 0.995 226 T CA -0.786 60.811 62.100 -0.839 0.000 1.041 226 T CB 1.225 69.829 68.868 -0.440 0.000 1.058 226 T HN 0.716 nan 8.240 nan 0.000 0.453 227 S N 1.892 117.233 115.700 -0.599 0.000 2.621 227 S HA 0.898 5.368 4.470 -0.000 0.000 0.302 227 S C -0.603 173.964 174.600 -0.054 0.000 1.093 227 S CA -0.762 57.306 58.200 -0.219 0.000 1.017 227 S CB 1.986 65.215 63.200 0.048 0.000 1.077 227 S HN 0.495 nan 8.310 nan 0.000 0.517 228 T N 2.302 116.874 114.554 0.029 0.000 3.143 228 T HA 0.428 4.778 4.350 -0.000 0.000 0.312 228 T C -1.529 173.220 174.700 0.082 0.000 0.986 228 T CA -0.419 61.701 62.100 0.033 0.000 1.024 228 T CB 1.011 69.876 68.868 -0.005 0.000 1.030 228 T HN 0.650 nan 8.240 nan 0.000 0.448 229 L N 4.936 126.214 121.223 0.091 0.000 2.287 229 L HA 0.645 4.984 4.340 -0.000 0.000 0.287 229 L C -0.680 176.237 176.870 0.077 0.000 1.022 229 L CA -0.598 54.308 54.840 0.110 0.000 0.814 229 L CB 0.670 42.806 42.059 0.129 0.000 1.217 229 L HN 0.659 nan 8.230 nan 0.000 0.420 230 I N 5.014 125.628 120.570 0.074 0.000 2.329 230 I HA 0.121 4.291 4.170 -0.000 0.000 0.295 230 I C 0.203 176.355 176.117 0.058 0.000 1.109 230 I CA -0.087 61.245 61.300 0.053 0.000 1.297 230 I CB 0.462 38.488 38.000 0.044 0.000 1.433 230 I HN 0.693 nan 8.210 nan 0.000 0.509 231 T N 1.294 115.877 114.554 0.049 0.000 3.598 231 T HA 0.400 4.749 4.350 -0.000 0.000 0.343 231 T C 0.012 174.733 174.700 0.036 0.000 1.697 231 T CA -0.569 61.559 62.100 0.046 0.000 1.247 231 T CB 0.333 69.225 68.868 0.040 0.000 1.210 231 T HN 0.677 nan 8.240 nan 0.000 0.820 232 T N 0.000 114.576 114.554 0.036 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.117 62.100 0.028 0.000 1.349 232 T CB 0.000 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658