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 2dvg_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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 E N 1.876 122.102 120.200 0.044 0.000 2.089 2 E HA 0.560 4.910 4.350 -0.000 0.000 0.284 2 E C -0.404 176.231 176.600 0.058 0.000 1.023 2 E CA 0.101 56.532 56.400 0.050 0.000 0.819 2 E CB 0.736 30.471 29.700 0.058 0.000 1.076 2 E HN 0.531 nan 8.360 nan 0.000 0.396 3 T N 2.900 117.484 114.554 0.049 0.000 2.887 3 T HA 0.462 4.812 4.350 -0.000 0.000 0.288 3 T C -0.973 173.762 174.700 0.058 0.000 1.021 3 T CA -0.602 61.525 62.100 0.045 0.000 1.000 3 T CB 1.600 70.477 68.868 0.016 0.000 1.034 3 T HN 0.204 nan 8.240 nan 0.000 0.467 4 V N 2.797 122.752 119.914 0.068 0.000 2.588 4 V HA 0.863 4.983 4.120 -0.000 0.000 0.304 4 V C -0.383 175.720 176.094 0.014 0.000 1.042 4 V CA -0.686 61.670 62.300 0.093 0.000 0.877 4 V CB 1.679 33.600 31.823 0.163 0.000 0.996 4 V HN 1.096 nan 8.190 nan 0.000 0.425 5 S N 4.422 120.100 115.700 -0.037 0.000 2.547 5 S HA 0.956 5.426 4.470 -0.000 0.000 0.270 5 S C -1.191 173.305 174.600 -0.173 0.000 1.150 5 S CA -0.693 57.364 58.200 -0.238 0.000 0.850 5 S CB 2.363 65.457 63.200 -0.177 0.000 1.118 5 S HN 1.417 nan 8.310 nan 0.000 0.461 6 F N -0.986 118.823 119.950 -0.235 0.000 2.926 6 F HA 0.849 5.376 4.527 -0.000 0.000 0.321 6 F C -1.454 174.162 175.800 -0.307 0.000 1.168 6 F CA -0.866 56.942 58.000 -0.320 0.000 0.890 6 F CB 0.849 39.575 39.000 -0.458 0.000 1.357 6 F HN 0.825 nan 8.300 nan 0.000 0.468 7 N N -0.002 118.661 118.700 -0.061 0.000 2.537 7 N HA 0.515 5.255 4.740 -0.000 0.000 0.281 7 N C -2.479 172.927 175.510 -0.173 0.000 1.097 7 N CA -0.437 52.586 53.050 -0.044 0.000 0.964 7 N CB 1.325 39.772 38.487 -0.067 0.000 1.588 7 N HN 0.653 nan 8.380 nan 0.000 0.511 8 F N 2.433 122.434 119.950 0.085 0.000 2.403 8 F HA 0.457 4.984 4.527 -0.000 0.000 0.355 8 F C 1.276 176.967 175.800 -0.181 0.000 1.119 8 F CA -0.768 57.152 58.000 -0.133 0.000 1.007 8 F CB 1.563 40.403 39.000 -0.267 0.000 1.194 8 F HN 0.466 nan 8.300 nan 0.000 0.443 9 N N 1.089 119.771 118.700 -0.030 0.000 2.373 9 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 9 N C 0.033 175.497 175.510 -0.076 0.000 1.082 9 N CA 0.386 53.425 53.050 -0.017 0.000 0.885 9 N CB 0.505 38.988 38.487 -0.007 0.000 0.977 9 N HN 0.602 nan 8.380 nan 0.000 0.462 10 S N -0.994 114.551 115.700 -0.258 0.000 2.656 10 S HA 0.642 5.112 4.470 -0.000 0.000 0.265 10 S C -1.500 172.754 174.600 -0.576 0.000 1.132 10 S CA -0.923 57.129 58.200 -0.247 0.000 0.819 10 S CB 1.069 64.263 63.200 -0.010 0.000 1.119 10 S HN -0.065 nan 8.310 nan 0.000 0.476 11 F N 0.773 120.835 119.950 0.185 0.000 2.664 11 F HA 0.874 5.401 4.527 -0.000 0.000 0.329 11 F C 0.080 175.979 175.800 0.165 0.000 1.090 11 F CA -0.214 57.901 58.000 0.191 0.000 0.978 11 F CB 2.291 41.371 39.000 0.134 0.000 1.378 11 F HN 0.986 nan 8.300 nan 0.000 0.495 12 S N -0.133 115.794 115.700 0.378 0.000 2.592 12 S HA 0.315 4.785 4.470 -0.000 0.000 0.275 12 S C -1.338 173.407 174.600 0.242 0.000 1.169 12 S CA -1.083 57.260 58.200 0.238 0.000 0.958 12 S CB 1.577 64.879 63.200 0.171 0.000 1.095 12 S HN 0.705 nan 8.310 nan 0.000 0.471 13 E N 1.960 122.234 120.200 0.123 0.000 2.480 13 E HA 0.376 4.726 4.350 -0.000 0.000 0.258 13 E C 0.957 177.632 176.600 0.125 0.000 0.984 13 E CA 0.940 57.377 56.400 0.062 0.000 0.930 13 E CB 0.156 29.788 29.700 -0.114 0.000 0.936 13 E HN 1.551 nan 8.360 nan 0.000 0.466 14 G N 4.123 113.041 108.800 0.196 0.000 2.905 14 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.196 14 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.196 14 G C 0.271 175.256 174.900 0.143 0.000 1.044 14 G CA -0.126 45.056 45.100 0.137 0.000 0.778 14 G HN 0.691 nan 8.290 nan 0.000 0.474 15 N N 2.845 121.655 118.700 0.185 0.000 2.429 15 N HA 0.237 4.977 4.740 -0.000 0.000 0.271 15 N C -0.508 175.058 175.510 0.093 0.000 1.272 15 N CA -0.612 52.529 53.050 0.151 0.000 0.921 15 N CB 1.207 39.832 38.487 0.230 0.000 1.128 15 N HN 0.156 nan 8.380 nan 0.000 0.481 16 P HA -0.126 nan 4.420 nan 0.000 0.228 16 P C 0.630 177.873 177.300 -0.095 0.000 1.151 16 P CA 0.690 63.779 63.100 -0.017 0.000 0.770 16 P CB 0.124 31.813 31.700 -0.019 0.000 0.786 17 A N -0.536 122.234 122.820 -0.084 0.000 2.209 17 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 17 A C 1.313 178.720 177.584 -0.295 0.000 1.158 17 A CA 0.495 52.399 52.037 -0.221 0.000 0.742 17 A CB -0.711 18.255 19.000 -0.056 0.000 0.790 17 A HN 0.204 nan 8.150 nan 0.000 0.472 18 I N -0.326 120.115 120.570 -0.214 0.000 2.530 18 I HA 0.215 4.385 4.170 -0.000 0.000 0.297 18 I C -0.749 175.090 176.117 -0.463 0.000 1.011 18 I CA -0.591 60.477 61.300 -0.386 0.000 1.107 18 I CB 2.003 39.685 38.000 -0.529 0.000 1.285 18 I HN 0.128 nan 8.210 nan 0.000 0.436 19 N N 4.982 123.396 118.700 -0.476 0.000 2.444 19 N HA 0.473 5.213 4.740 -0.000 0.000 0.262 19 N C -1.423 173.841 175.510 -0.409 0.000 0.974 19 N CA -0.512 52.341 53.050 -0.328 0.000 0.933 19 N CB 1.265 39.639 38.487 -0.188 0.000 1.137 19 N HN 0.253 nan 8.380 nan 0.000 0.498 20 F N 1.463 121.393 119.950 -0.033 0.000 2.422 20 F HA 0.404 4.931 4.527 0.000 0.000 0.333 20 F C 0.490 176.272 175.800 -0.030 0.000 1.095 20 F CA -0.425 57.555 58.000 -0.034 0.000 1.038 20 F CB 1.403 40.382 39.000 -0.034 0.000 1.156 20 F HN 0.191 nan 8.300 nan 0.000 0.483 21 Q N 1.173 121.068 119.800 0.158 0.000 2.359 21 Q HA 0.584 4.924 4.340 -0.000 0.000 0.274 21 Q C 0.218 176.247 176.000 0.047 0.000 1.074 21 Q CA -0.613 55.233 55.803 0.071 0.000 0.810 21 Q CB 2.712 31.468 28.738 0.030 0.000 1.342 21 Q HN 0.919 nan 8.270 nan 0.000 0.427 22 G N 2.165 110.975 108.800 0.017 0.000 2.547 22 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.271 22 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.271 22 G C -0.308 174.586 174.900 -0.009 0.000 1.209 22 G CA 0.129 45.224 45.100 -0.007 0.000 0.959 22 G HN 0.756 nan 8.290 nan 0.000 0.563 23 D N 1.037 121.424 120.400 -0.022 0.000 2.344 23 D HA 0.263 4.903 4.640 -0.000 0.000 0.242 23 D C 1.341 177.622 176.300 -0.033 0.000 1.159 23 D CA 0.329 54.310 54.000 -0.031 0.000 0.859 23 D CB -0.043 40.736 40.800 -0.036 0.000 0.925 23 D HN 0.426 nan 8.370 nan 0.000 0.510 24 V N 0.401 120.308 119.914 -0.013 0.000 3.139 24 V HA 0.190 4.310 4.120 -0.000 0.000 0.307 24 V C 0.903 176.925 176.094 -0.120 0.000 1.095 24 V CA 0.310 62.603 62.300 -0.011 0.000 1.160 24 V CB 1.290 33.195 31.823 0.137 0.000 1.003 24 V HN 0.123 nan 8.190 nan 0.000 0.489 25 T N 2.059 116.528 114.554 -0.141 0.000 2.942 25 T HA 0.497 4.847 4.350 -0.000 0.000 0.327 25 T C -1.454 173.146 174.700 -0.166 0.000 1.360 25 T CA -0.382 61.601 62.100 -0.195 0.000 1.055 25 T CB 1.616 70.417 68.868 -0.113 0.000 1.261 25 T HN 0.402 nan 8.240 nan 0.000 0.485 26 V N 5.874 125.677 119.914 -0.185 0.000 2.334 26 V HA 0.453 4.573 4.120 -0.000 0.000 0.281 26 V C 0.628 176.709 176.094 -0.021 0.000 1.016 26 V CA -0.744 61.514 62.300 -0.070 0.000 0.832 26 V CB 0.827 32.619 31.823 -0.052 0.000 0.999 26 V HN 0.776 nan 8.190 nan 0.000 0.439 27 L N 3.273 124.505 121.223 0.014 0.000 2.468 27 L HA 0.132 4.472 4.340 -0.000 0.000 0.253 27 L C 1.993 178.885 176.870 0.037 0.000 1.237 27 L CA 0.352 55.205 54.840 0.021 0.000 0.823 27 L CB 0.387 42.466 42.059 0.032 0.000 1.124 27 L HN 0.803 nan 8.230 nan 0.000 0.504 28 S N -0.409 115.309 115.700 0.030 0.000 2.428 28 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 28 S C 1.224 175.852 174.600 0.046 0.000 1.014 28 S CA 0.917 59.137 58.200 0.033 0.000 0.957 28 S CB -0.615 62.598 63.200 0.023 0.000 0.784 28 S HN 0.848 nan 8.310 nan 0.000 0.499 29 N N 1.276 120.008 118.700 0.053 0.000 2.463 29 N HA 0.273 5.013 4.740 -0.000 0.000 0.181 29 N C 1.297 176.858 175.510 0.085 0.000 1.078 29 N CA 0.879 53.965 53.050 0.060 0.000 0.902 29 N CB -0.504 38.017 38.487 0.057 0.000 0.970 29 N HN 0.609 nan 8.380 nan 0.000 0.451 30 G N -1.057 107.809 108.800 0.111 0.000 2.201 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.212 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.212 30 G C -0.484 174.579 174.900 0.271 0.000 0.994 30 G CA -0.226 44.972 45.100 0.165 0.000 0.644 30 G HN 0.500 nan 8.290 nan 0.000 0.508 31 N N -0.032 118.792 118.700 0.207 0.000 2.513 31 N HA 0.568 5.308 4.740 -0.000 0.000 0.274 31 N C -0.215 175.384 175.510 0.148 0.000 1.189 31 N CA -0.286 52.895 53.050 0.219 0.000 0.975 31 N CB 1.078 39.642 38.487 0.129 0.000 1.157 31 N HN 0.187 nan 8.380 nan 0.000 0.465 32 I N 1.472 122.072 120.570 0.050 0.000 2.336 32 I HA 0.085 4.255 4.170 -0.000 0.000 0.292 32 I C -0.029 176.061 176.117 -0.045 0.000 0.991 32 I CA -0.331 60.930 61.300 -0.065 0.000 1.227 32 I CB 1.416 39.234 38.000 -0.304 0.000 1.366 32 I HN 0.432 nan 8.210 nan 0.000 0.466 33 Q N 6.470 126.255 119.800 -0.024 0.000 2.368 33 Q HA 0.343 4.683 4.340 -0.000 0.000 0.256 33 Q C 0.104 176.101 176.000 -0.004 0.000 0.980 33 Q CA -0.500 55.300 55.803 -0.004 0.000 0.887 33 Q CB 1.359 30.093 28.738 -0.006 0.000 1.221 33 Q HN 0.757 nan 8.270 nan 0.000 0.458 34 L N 2.273 123.508 121.223 0.019 0.000 2.156 34 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 34 L C 1.117 177.998 176.870 0.017 0.000 1.095 34 L CA 1.046 55.892 54.840 0.010 0.000 0.770 34 L CB -0.275 41.770 42.059 -0.023 0.000 0.914 34 L HN 0.683 nan 8.230 nan 0.000 0.439 35 T N -3.712 110.880 114.554 0.064 0.000 2.924 35 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 35 T C -0.317 174.383 174.700 0.000 0.000 1.045 35 T CA -0.821 61.304 62.100 0.042 0.000 1.015 35 T CB 2.306 71.243 68.868 0.115 0.000 1.103 35 T HN -0.089 nan 8.240 nan 0.000 0.496 36 N N 1.268 119.951 118.700 -0.029 0.000 2.434 36 N HA 0.177 4.917 4.740 -0.000 0.000 0.272 36 N C 0.282 175.743 175.510 -0.081 0.000 1.040 36 N CA -0.606 52.414 53.050 -0.050 0.000 0.956 36 N CB 1.086 39.542 38.487 -0.051 0.000 1.108 36 N HN 0.471 nan 8.380 nan 0.000 0.481 37 L N 3.143 124.313 121.223 -0.089 0.000 2.478 37 L HA 0.126 4.466 4.340 -0.000 0.000 0.223 37 L C 1.344 178.110 176.870 -0.172 0.000 1.140 37 L CA 0.706 55.458 54.840 -0.146 0.000 0.842 37 L CB -0.439 41.559 42.059 -0.100 0.000 0.953 37 L HN 0.571 nan 8.230 nan 0.000 0.452 38 N N -0.706 117.933 118.700 -0.103 0.000 2.214 38 N HA 0.094 4.833 4.740 -0.000 0.000 0.214 38 N C 0.229 175.698 175.510 -0.069 0.000 1.132 38 N CA 0.129 53.136 53.050 -0.071 0.000 0.856 38 N CB 0.931 39.401 38.487 -0.028 0.000 1.020 38 N HN 0.296 nan 8.380 nan 0.000 0.509 39 K N 0.559 120.903 120.400 -0.094 0.000 2.208 39 K HA 0.467 4.787 4.320 -0.000 0.000 0.247 39 K C -0.534 176.012 176.600 -0.090 0.000 0.953 39 K CA -0.625 55.618 56.287 -0.073 0.000 0.837 39 K CB 2.669 35.133 32.500 -0.060 0.000 1.131 39 K HN -0.277 nan 8.250 nan 0.000 0.431 40 V N 2.675 122.553 119.914 -0.060 0.000 2.509 40 V HA 0.096 4.216 4.120 -0.000 0.000 0.284 40 V C 0.317 176.379 176.094 -0.053 0.000 1.047 40 V CA -0.413 61.855 62.300 -0.054 0.000 0.952 40 V CB 0.833 32.640 31.823 -0.027 0.000 0.988 40 V HN 0.957 nan 8.190 nan 0.000 0.469 41 N N 1.528 120.194 118.700 -0.057 0.000 2.721 41 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 41 N C 0.390 175.866 175.510 -0.057 0.000 1.072 41 N CA 0.521 53.539 53.050 -0.053 0.000 0.710 41 N CB -0.376 38.087 38.487 -0.041 0.000 0.993 41 N HN 0.721 nan 8.380 nan 0.000 0.547 42 S N 0.097 115.759 115.700 -0.063 0.000 2.563 42 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 42 S C 0.026 174.589 174.600 -0.062 0.000 1.331 42 S CA -0.084 58.081 58.200 -0.058 0.000 1.047 42 S CB 0.834 63.999 63.200 -0.057 0.000 0.859 42 S HN 0.189 nan 8.310 nan 0.000 0.514 43 V N 3.301 123.178 119.914 -0.062 0.000 2.697 43 V HA 0.673 4.793 4.120 -0.000 0.000 0.300 43 V C 0.271 176.327 176.094 -0.063 0.000 1.115 43 V CA -0.310 61.941 62.300 -0.081 0.000 0.912 43 V CB 1.789 33.552 31.823 -0.099 0.000 1.024 43 V HN 1.072 nan 8.190 nan 0.000 0.431 44 G N 4.199 112.961 108.800 -0.063 0.000 2.662 44 G HA2 0.819 4.779 3.960 -0.000 0.000 0.302 44 G HA3 0.819 4.779 3.960 -0.000 0.000 0.302 44 G C -1.210 173.676 174.900 -0.022 0.000 1.389 44 G CA -0.781 44.304 45.100 -0.026 0.000 0.998 44 G HN 0.574 nan 8.290 nan 0.000 0.502 45 R N 0.465 120.978 120.500 0.021 0.000 2.725 45 R HA 0.704 5.044 4.340 -0.000 0.000 0.277 45 R C -1.729 174.616 176.300 0.075 0.000 0.987 45 R CA -0.911 55.221 56.100 0.054 0.000 0.901 45 R CB 2.931 33.263 30.300 0.052 0.000 1.207 45 R HN 0.406 nan 8.270 nan 0.000 0.463 46 V N 4.406 124.357 119.914 0.061 0.000 2.656 46 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 46 V C -1.282 174.773 176.094 -0.066 0.000 1.051 46 V CA -0.671 61.596 62.300 -0.056 0.000 0.893 46 V CB 1.799 33.572 31.823 -0.084 0.000 0.999 46 V HN 0.570 nan 8.190 nan 0.000 0.426 47 L N 5.249 126.395 121.223 -0.128 0.000 2.393 47 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 47 L C -1.298 175.570 176.870 -0.004 0.000 1.002 47 L CA -0.941 53.859 54.840 -0.068 0.000 0.818 47 L CB 2.091 44.080 42.059 -0.115 0.000 1.369 47 L HN 0.639 nan 8.230 nan 0.000 0.412 48 Y N 1.144 121.427 120.300 -0.028 0.000 2.496 48 Y HA 0.212 4.762 4.550 -0.000 0.000 0.334 48 Y C 1.118 176.923 175.900 -0.158 0.000 1.080 48 Y CA 0.088 58.079 58.100 -0.180 0.000 1.355 48 Y CB 1.524 39.795 38.460 -0.315 0.000 1.193 48 Y HN 0.716 nan 8.280 nan 0.000 0.523 49 A N 6.325 128.817 122.820 -0.547 0.000 1.986 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 49 A C 1.264 178.635 177.584 -0.355 0.000 1.171 49 A CA 1.256 53.050 52.037 -0.405 0.000 0.640 49 A CB -0.521 18.248 19.000 -0.385 0.000 0.811 49 A HN 0.798 nan 8.150 nan 0.000 0.451 50 M N 1.338 120.617 119.600 -0.534 0.000 2.216 50 M HA 0.303 4.783 4.480 -0.000 0.000 0.356 50 M C -2.470 173.839 176.300 0.015 0.000 1.205 50 M CA -2.402 52.774 55.300 -0.206 0.000 1.122 50 M CB 1.438 33.954 32.600 -0.141 0.000 1.571 50 M HN 0.001 nan 8.290 nan 0.000 0.464 51 P HA 0.165 nan 4.420 nan 0.000 0.275 51 P C -1.334 176.032 177.300 0.110 0.000 1.228 51 P CA -0.355 62.775 63.100 0.051 0.000 0.786 51 P CB 1.019 32.720 31.700 0.002 0.000 0.927 52 V N 4.345 124.353 119.914 0.158 0.000 2.459 52 V HA 0.316 4.435 4.120 -0.000 0.000 0.295 52 V C 1.047 177.238 176.094 0.161 0.000 1.029 52 V CA -0.694 61.729 62.300 0.204 0.000 0.874 52 V CB 1.379 33.408 31.823 0.344 0.000 0.985 52 V HN 0.520 nan 8.190 nan 0.000 0.438 53 R N 4.781 125.356 120.500 0.125 0.000 2.891 53 R HA 0.249 4.589 4.340 -0.000 0.000 0.248 53 R C 1.237 177.624 176.300 0.145 0.000 1.439 53 R CA -0.176 55.966 56.100 0.070 0.000 1.288 53 R CB -0.007 30.315 30.300 0.036 0.000 1.212 53 R HN 0.885 nan 8.270 nan 0.000 0.605 54 I N 1.240 121.933 120.570 0.206 0.000 3.001 54 I HA 0.106 4.276 4.170 -0.000 0.000 0.268 54 I C 0.005 176.389 176.117 0.444 0.000 1.267 54 I CA 0.049 61.560 61.300 0.353 0.000 1.472 54 I CB -0.217 38.039 38.000 0.427 0.000 1.089 54 I HN 0.345 nan 8.210 nan 0.000 0.468 55 W N 0.406 121.780 121.300 0.125 0.000 3.645 55 W HA 0.556 5.216 4.660 -0.000 0.000 0.285 55 W C -1.779 174.786 176.519 0.077 0.000 1.266 55 W CA -1.189 56.218 57.345 0.104 0.000 1.212 55 W CB 0.420 29.942 29.460 0.103 0.000 1.306 55 W HN -0.202 nan 8.180 nan 0.000 0.552 56 S N 1.266 117.106 115.700 0.233 0.000 2.489 56 S HA 0.379 4.849 4.470 -0.000 0.000 0.291 56 S C 1.076 175.785 174.600 0.181 0.000 1.151 56 S CA 0.289 58.521 58.200 0.052 0.000 1.082 56 S CB 1.506 64.752 63.200 0.078 0.000 1.019 56 S HN 0.588 nan 8.310 nan 0.000 0.492 57 S N 4.147 119.840 115.700 -0.013 0.000 2.496 57 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 57 S C 1.782 176.459 174.600 0.129 0.000 0.996 57 S CA 0.423 58.708 58.200 0.142 0.000 0.927 57 S CB -0.402 62.797 63.200 -0.002 0.000 0.774 57 S HN 0.819 nan 8.310 nan 0.000 0.524 58 A N 2.595 125.460 122.820 0.074 0.000 1.840 58 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 58 A C 2.556 180.188 177.584 0.080 0.000 1.198 58 A CA 1.928 54.002 52.037 0.062 0.000 0.608 58 A CB -1.486 17.536 19.000 0.036 0.000 0.839 58 A HN 0.690 nan 8.150 nan 0.000 0.443 59 T N -4.654 109.956 114.554 0.092 0.000 3.035 59 T HA 0.370 4.720 4.350 -0.000 0.000 0.259 59 T C 1.553 176.324 174.700 0.118 0.000 1.078 59 T CA 1.295 63.450 62.100 0.091 0.000 1.132 59 T CB -0.024 68.894 68.868 0.084 0.000 0.900 59 T HN 1.799 nan 8.240 nan 0.000 0.480 60 G N 1.606 110.516 108.800 0.183 0.000 2.179 60 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 60 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 60 G C -0.099 174.916 174.900 0.192 0.000 0.977 60 G CA 0.026 45.254 45.100 0.212 0.000 0.641 60 G HN 0.700 nan 8.290 nan 0.000 0.533 61 N N -0.049 118.761 118.700 0.183 0.000 2.513 61 N HA 0.414 5.154 4.740 -0.000 0.000 0.268 61 N C 0.050 175.699 175.510 0.232 0.000 1.180 61 N CA -0.199 52.947 53.050 0.159 0.000 0.948 61 N CB 1.518 40.078 38.487 0.121 0.000 1.083 61 N HN 0.093 nan 8.380 nan 0.000 0.455 62 V N 1.400 121.432 119.914 0.196 0.000 2.713 62 V HA 0.574 4.694 4.120 -0.000 0.000 0.307 62 V C 0.336 176.572 176.094 0.236 0.000 1.052 62 V CA -0.744 61.715 62.300 0.264 0.000 0.967 62 V CB 1.567 33.515 31.823 0.209 0.000 1.019 62 V HN 0.742 nan 8.190 nan 0.000 0.459 63 A N 2.724 125.730 122.820 0.310 0.000 2.264 63 A HA 0.788 5.108 4.320 -0.000 0.000 0.304 63 A C 0.133 177.907 177.584 0.317 0.000 1.100 63 A CA -0.281 51.923 52.037 0.277 0.000 0.839 63 A CB 1.045 20.227 19.000 0.303 0.000 1.121 63 A HN 0.714 nan 8.150 nan 0.000 0.496 64 S N -0.911 114.914 115.700 0.210 0.000 2.664 64 S HA 0.885 5.355 4.470 -0.000 0.000 0.304 64 S C -1.019 173.715 174.600 0.224 0.000 1.099 64 S CA -0.258 58.017 58.200 0.125 0.000 1.003 64 S CB 0.975 64.153 63.200 -0.037 0.000 1.092 64 S HN 1.075 nan 8.310 nan 0.000 0.525 65 F N 0.384 120.365 119.950 0.051 0.000 2.693 65 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 65 F C -2.030 173.672 175.800 -0.163 0.000 1.129 65 F CA -1.341 56.572 58.000 -0.145 0.000 0.948 65 F CB 0.684 39.539 39.000 -0.242 0.000 1.315 65 F HN 0.441 nan 8.300 nan 0.000 0.447 66 L N 1.675 122.906 121.223 0.013 0.000 2.401 66 L HA 0.912 5.252 4.340 -0.000 0.000 0.266 66 L C -0.910 175.900 176.870 -0.100 0.000 0.991 66 L CA 0.040 54.869 54.840 -0.019 0.000 0.818 66 L CB 2.242 44.245 42.059 -0.094 0.000 1.321 66 L HN 1.112 nan 8.230 nan 0.000 0.413 67 T N 2.227 116.820 114.554 0.065 0.000 2.942 67 T HA 0.770 5.120 4.350 -0.000 0.000 0.327 67 T C -1.643 173.153 174.700 0.160 0.000 1.360 67 T CA -0.320 61.859 62.100 0.132 0.000 1.055 67 T CB 1.168 70.255 68.868 0.364 0.000 1.261 67 T HN 0.708 nan 8.240 nan 0.000 0.485 68 S N 2.279 118.125 115.700 0.242 0.000 2.548 68 S HA 0.899 5.369 4.470 -0.000 0.000 0.276 68 S C -1.513 173.281 174.600 0.323 0.000 1.129 68 S CA -0.720 57.530 58.200 0.084 0.000 0.931 68 S CB 0.984 64.199 63.200 0.025 0.000 1.068 68 S HN 0.733 nan 8.310 nan 0.000 0.480 69 F N -0.642 119.445 119.950 0.229 0.000 2.715 69 F HA 0.918 5.445 4.527 -0.000 0.000 0.318 69 F C -0.626 175.216 175.800 0.071 0.000 1.141 69 F CA -1.090 57.048 58.000 0.230 0.000 0.950 69 F CB 1.030 40.152 39.000 0.203 0.000 1.374 69 F HN 0.503 nan 8.300 nan 0.000 0.477 70 S N 0.703 116.582 115.700 0.298 0.000 2.540 70 S HA 0.878 5.348 4.470 -0.000 0.000 0.275 70 S C -1.324 173.334 174.600 0.096 0.000 1.123 70 S CA -0.641 57.578 58.200 0.033 0.000 0.907 70 S CB 1.893 65.082 63.200 -0.017 0.000 1.081 70 S HN 1.265 nan 8.310 nan 0.000 0.476 71 F N -0.687 119.283 119.950 0.033 0.000 2.790 71 F HA 0.922 5.449 4.527 -0.000 0.000 0.337 71 F C -0.653 175.159 175.800 0.019 0.000 1.163 71 F CA -1.022 56.967 58.000 -0.019 0.000 0.997 71 F CB 1.089 40.036 39.000 -0.089 0.000 1.437 71 F HN 0.800 nan 8.300 nan 0.000 0.512 72 E N 0.700 121.127 120.200 0.379 0.000 2.352 72 E HA 0.501 4.851 4.350 -0.000 0.000 0.280 72 E C -1.987 174.774 176.600 0.269 0.000 0.930 72 E CA -0.922 55.629 56.400 0.252 0.000 0.765 72 E CB 2.278 32.045 29.700 0.111 0.000 1.219 72 E HN 0.832 nan 8.360 nan 0.000 0.434 73 M N 4.030 123.763 119.600 0.221 0.000 1.960 73 M HA 0.293 4.773 4.480 -0.000 0.000 0.271 73 M C -0.788 175.540 176.300 0.047 0.000 0.862 73 M CA -0.526 54.849 55.300 0.125 0.000 0.854 73 M CB 1.508 34.228 32.600 0.200 0.000 1.575 73 M HN 0.194 nan 8.290 nan 0.000 0.375 74 K N 1.643 122.045 120.400 0.004 0.000 2.205 74 K HA 0.253 4.573 4.320 -0.000 0.000 0.279 74 K C -0.664 175.921 176.600 -0.024 0.000 1.027 74 K CA -0.413 55.872 56.287 -0.003 0.000 0.932 74 K CB 0.965 33.465 32.500 0.000 0.000 1.032 74 K HN 0.382 nan 8.250 nan 0.000 0.466 75 D N 2.886 123.284 120.400 -0.004 0.000 2.344 75 D HA 0.287 4.927 4.640 -0.000 0.000 0.244 75 D C 0.081 176.389 176.300 0.013 0.000 1.134 75 D CA 0.000 54.003 54.000 0.005 0.000 0.930 75 D CB 0.687 41.498 40.800 0.019 0.000 1.175 75 D HN 0.539 nan 8.370 nan 0.000 0.437 76 I N -3.074 117.517 120.570 0.037 0.000 2.894 76 I HA 0.550 4.720 4.170 -0.000 0.000 0.302 76 I C -1.129 175.041 176.117 0.089 0.000 1.188 76 I CA -1.393 59.941 61.300 0.058 0.000 1.014 76 I CB 2.106 40.147 38.000 0.068 0.000 1.242 76 I HN 0.032 nan 8.210 nan 0.000 0.430 77 K N 1.560 122.000 120.400 0.066 0.000 2.118 77 K HA 0.495 4.815 4.320 -0.000 0.000 0.264 77 K C -1.031 175.591 176.600 0.037 0.000 1.000 77 K CA -0.314 55.990 56.287 0.029 0.000 0.929 77 K CB 0.644 33.143 32.500 -0.001 0.000 1.021 77 K HN 0.664 nan 8.250 nan 0.000 0.463 78 D N 0.111 120.412 120.400 -0.165 0.000 2.538 78 D HA 0.122 4.762 4.640 -0.000 0.000 0.231 78 D C -0.791 175.357 176.300 -0.254 0.000 1.229 78 D CA -0.281 53.599 54.000 -0.200 0.000 0.828 78 D CB -0.144 40.507 40.800 -0.249 0.000 1.035 78 D HN 0.409 nan 8.370 nan 0.000 0.495 79 Y N 0.914 121.214 120.300 0.001 0.000 2.298 79 Y HA 0.278 4.828 4.550 -0.000 0.000 0.329 79 Y C 0.851 176.760 175.900 0.015 0.000 1.293 79 Y CA -0.868 57.233 58.100 0.002 0.000 1.388 79 Y CB 0.474 38.930 38.460 -0.007 0.000 1.309 79 Y HN -0.196 nan 8.280 nan 0.000 0.544 80 D N 2.645 123.162 120.400 0.195 0.000 2.371 80 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 80 D C -2.531 173.858 176.300 0.149 0.000 1.193 80 D CA -1.252 52.842 54.000 0.156 0.000 0.881 80 D CB 0.624 41.521 40.800 0.161 0.000 1.143 80 D HN 0.131 nan 8.370 nan 0.000 0.473 81 P HA 0.187 nan 4.420 nan 0.000 0.264 81 P C -1.239 176.148 177.300 0.145 0.000 1.537 81 P CA 0.176 63.338 63.100 0.103 0.000 1.189 81 P CB 0.478 32.226 31.700 0.080 0.000 1.687 82 A N 2.514 125.409 122.820 0.125 0.000 2.569 82 A HA 0.530 4.850 4.320 -0.000 0.000 0.290 82 A C -0.060 177.632 177.584 0.180 0.000 1.136 82 A CA -0.469 51.662 52.037 0.158 0.000 0.710 82 A CB 1.055 20.084 19.000 0.048 0.000 1.303 82 A HN 0.198 nan 8.150 nan 0.000 0.413 83 D N -0.847 119.669 120.400 0.193 0.000 2.407 83 D HA 0.440 5.080 4.640 -0.000 0.000 0.208 83 D C 0.704 177.096 176.300 0.154 0.000 1.083 83 D CA 1.528 55.612 54.000 0.140 0.000 0.844 83 D CB 0.852 41.681 40.800 0.047 0.000 0.967 83 D HN 1.258 nan 8.370 nan 0.000 0.506 84 G N -0.067 108.851 108.800 0.197 0.000 2.362 84 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.517 84 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.517 84 G C -1.205 173.577 174.900 -0.196 0.000 1.256 84 G CA -0.905 44.262 45.100 0.111 0.000 1.027 84 G HN 0.057 nan 8.290 nan 0.000 0.491 85 I N -0.018 120.502 120.570 -0.084 0.000 3.002 85 I HA 0.829 4.998 4.170 -0.000 0.000 0.310 85 I C -0.249 175.894 176.117 0.043 0.000 1.087 85 I CA -1.149 60.073 61.300 -0.130 0.000 1.017 85 I CB 2.367 40.217 38.000 -0.249 0.000 1.226 85 I HN 0.722 nan 8.210 nan 0.000 0.443 86 I N 2.780 123.381 120.570 0.051 0.000 2.649 86 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 86 I C -1.786 174.467 176.117 0.226 0.000 1.222 86 I CA -0.502 60.849 61.300 0.084 0.000 1.046 86 I CB 1.889 39.820 38.000 -0.115 0.000 1.272 86 I HN 0.455 nan 8.210 nan 0.000 0.425 87 F N 9.850 129.873 119.950 0.120 0.000 2.411 87 F HA 0.685 5.212 4.527 -0.000 0.000 0.350 87 F C -1.183 174.663 175.800 0.077 0.000 1.114 87 F CA -0.577 57.353 58.000 -0.116 0.000 1.135 87 F CB 0.777 39.700 39.000 -0.129 0.000 1.120 87 F HN 0.309 nan 8.300 nan 0.000 0.495 88 F N 4.898 124.258 119.950 -0.984 0.000 2.664 88 F HA 0.785 5.312 4.527 -0.000 0.000 0.317 88 F C -1.904 173.417 175.800 -0.798 0.000 1.108 88 F CA -2.234 55.356 58.000 -0.683 0.000 0.957 88 F CB 0.929 39.700 39.000 -0.380 0.000 1.365 88 F HN 0.239 nan 8.300 nan 0.000 0.475 89 I N 2.027 122.277 120.570 -0.534 0.000 2.418 89 I HA 0.779 4.949 4.170 -0.000 0.000 0.287 89 I C -0.386 175.540 176.117 -0.319 0.000 1.008 89 I CA -0.781 60.069 61.300 -0.750 0.000 1.104 89 I CB 1.421 38.959 38.000 -0.770 0.000 1.264 89 I HN 1.011 nan 8.210 nan 0.000 0.438 90 A N 7.225 129.837 122.820 -0.346 0.000 2.530 90 A HA 0.937 5.257 4.320 -0.000 0.000 0.288 90 A C -2.919 174.529 177.584 -0.227 0.000 1.172 90 A CA -1.852 50.090 52.037 -0.158 0.000 0.733 90 A CB 1.505 20.535 19.000 0.049 0.000 1.320 90 A HN 0.366 nan 8.150 nan 0.000 0.419 91 P HA 0.144 nan 4.420 nan 0.000 0.271 91 P C 0.355 177.578 177.300 -0.129 0.000 1.218 91 P CA 0.030 63.007 63.100 -0.206 0.000 0.780 91 P CB 0.455 32.005 31.700 -0.251 0.000 0.901 92 E N 1.463 121.603 120.200 -0.100 0.000 2.331 92 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 92 E C 0.345 176.909 176.600 -0.060 0.000 1.008 92 E CA 1.613 57.968 56.400 -0.076 0.000 0.843 92 E CB -0.699 28.965 29.700 -0.060 0.000 0.761 92 E HN 0.539 nan 8.360 nan 0.000 0.507 93 D N 0.598 120.965 120.400 -0.054 0.000 2.340 93 D HA -0.068 4.572 4.640 -0.000 0.000 0.220 93 D C 0.647 176.930 176.300 -0.029 0.000 1.039 93 D CA 0.206 54.184 54.000 -0.036 0.000 0.866 93 D CB 0.050 40.836 40.800 -0.024 0.000 0.913 93 D HN -0.012 nan 8.370 nan 0.000 0.523 94 T N 0.400 114.933 114.554 -0.035 0.000 2.923 94 T HA -0.019 4.331 4.350 -0.000 0.000 0.304 94 T C -0.334 174.360 174.700 -0.010 0.000 1.044 94 T CA 0.283 62.374 62.100 -0.015 0.000 1.141 94 T CB 0.309 69.182 68.868 0.008 0.000 1.023 94 T HN 0.135 nan 8.240 nan 0.000 0.533 95 Q N 3.068 122.859 119.800 -0.015 0.000 2.553 95 Q HA 0.441 4.781 4.340 -0.000 0.000 0.293 95 Q C -0.230 175.740 176.000 -0.051 0.000 1.038 95 Q CA -0.883 54.905 55.803 -0.024 0.000 0.777 95 Q CB 1.751 30.477 28.738 -0.021 0.000 1.487 95 Q HN 0.713 nan 8.270 nan 0.000 0.426 96 I N 2.735 123.269 120.570 -0.060 0.000 2.618 96 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 96 I C -1.863 174.206 176.117 -0.079 0.000 1.146 96 I CA -1.334 59.909 61.300 -0.095 0.000 1.425 96 I CB 0.187 38.138 38.000 -0.083 0.000 1.383 96 I HN 0.201 nan 8.210 nan 0.000 0.562 97 P HA -0.061 nan 4.420 nan 0.000 0.266 97 P C -0.640 176.631 177.300 -0.048 0.000 1.186 97 P CA -0.129 62.931 63.100 -0.067 0.000 0.767 97 P CB 0.428 32.079 31.700 -0.081 0.000 0.820 98 A N 2.976 125.777 122.820 -0.032 0.000 2.491 98 A HA 0.447 4.767 4.320 -0.000 0.000 0.261 98 A C 1.291 178.861 177.584 -0.024 0.000 1.101 98 A CA 0.405 52.427 52.037 -0.024 0.000 0.772 98 A CB -1.190 17.801 19.000 -0.015 0.000 1.043 98 A HN 0.907 nan 8.150 nan 0.000 0.501 99 G N 2.233 111.018 108.800 -0.024 0.000 2.333 99 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.296 99 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.296 99 G C 0.375 175.260 174.900 -0.026 0.000 1.059 99 G CA 0.571 45.658 45.100 -0.022 0.000 1.050 99 G HN 1.721 nan 8.290 nan 0.000 0.508 100 S N -0.664 115.013 115.700 -0.038 0.000 2.564 100 S HA 0.473 4.943 4.470 -0.000 0.000 0.278 100 S C 1.818 176.395 174.600 -0.039 0.000 1.333 100 S CA -0.134 58.037 58.200 -0.048 0.000 1.048 100 S CB 0.291 63.447 63.200 -0.074 0.000 0.900 100 S HN 1.099 nan 8.310 nan 0.000 0.505 101 I N 2.222 122.774 120.570 -0.030 0.000 3.883 101 I HA 0.372 4.542 4.170 -0.000 0.000 0.326 101 I C 1.250 177.348 176.117 -0.032 0.000 1.283 101 I CA 0.102 61.389 61.300 -0.021 0.000 1.161 101 I CB -1.273 36.728 38.000 0.001 0.000 1.012 101 I HN 0.855 nan 8.210 nan 0.000 0.421 102 G N 2.273 111.043 108.800 -0.051 0.000 2.634 102 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.318 102 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.318 102 G C 0.875 175.750 174.900 -0.043 0.000 1.207 102 G CA 0.894 45.953 45.100 -0.069 0.000 0.987 102 G HN 1.354 nan 8.290 nan 0.000 0.547 103 G N -0.658 108.117 108.800 -0.042 0.000 2.627 103 G HA2 0.129 4.088 3.960 -0.000 0.000 0.312 103 G HA3 0.129 4.088 3.960 -0.000 0.000 0.312 103 G C 1.819 176.733 174.900 0.022 0.000 1.299 103 G CA 2.278 47.362 45.100 -0.027 0.000 0.989 103 G HN 2.438 nan 8.290 nan 0.000 0.547 104 G N -0.361 108.520 108.800 0.135 0.000 2.916 104 G HA2 0.264 4.224 3.960 -0.000 0.000 0.205 104 G HA3 0.264 4.224 3.960 -0.000 0.000 0.205 104 G C 1.542 176.512 174.900 0.116 0.000 1.163 104 G CA 2.027 47.285 45.100 0.263 0.000 0.821 104 G HN 1.787 nan 8.290 nan 0.000 0.515 105 T N -1.970 112.572 114.554 -0.020 0.000 3.060 105 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 105 T C 1.564 176.113 174.700 -0.251 0.000 1.079 105 T CA 0.107 62.084 62.100 -0.204 0.000 1.013 105 T CB -0.228 68.545 68.868 -0.159 0.000 0.975 105 T HN 0.406 nan 8.240 nan 0.000 0.518 106 L N 0.473 121.580 121.223 -0.194 0.000 4.312 106 L HA -0.251 4.089 4.340 -0.000 0.000 0.427 106 L C 1.490 178.151 176.870 -0.349 0.000 1.149 106 L CA 0.520 55.208 54.840 -0.254 0.000 0.978 106 L CB -2.423 39.477 42.059 -0.265 0.000 1.963 106 L HN 0.676 nan 8.230 nan 0.000 0.970 107 G N -0.850 107.765 108.800 -0.308 0.000 2.148 107 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 107 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 107 G C 0.438 175.055 174.900 -0.472 0.000 0.981 107 G CA 0.675 45.577 45.100 -0.329 0.000 0.670 107 G HN 1.124 nan 8.290 nan 0.000 0.528 108 V N -2.358 117.193 119.914 -0.604 0.000 3.253 108 V HA 0.737 4.857 4.120 -0.000 0.000 0.320 108 V C 0.519 176.271 176.094 -0.569 0.000 1.442 108 V CA 0.918 62.726 62.300 -0.819 0.000 1.097 108 V CB -0.037 30.857 31.823 -1.549 0.000 1.008 108 V HN 1.568 nan 8.190 nan 0.000 0.463 109 S N -0.100 115.402 115.700 -0.331 0.000 2.656 109 S HA 0.656 5.126 4.470 -0.000 0.000 0.273 109 S C -0.899 173.636 174.600 -0.110 0.000 1.168 109 S CA -0.194 57.915 58.200 -0.152 0.000 0.817 109 S CB 1.992 65.129 63.200 -0.105 0.000 1.146 109 S HN 0.468 nan 8.310 nan 0.000 0.475 110 D N 0.425 120.794 120.400 -0.052 0.000 2.425 110 D HA 0.379 5.019 4.640 -0.000 0.000 0.274 110 D C 1.198 177.500 176.300 0.003 0.000 1.242 110 D CA -0.166 53.820 54.000 -0.023 0.000 1.060 110 D CB -0.808 39.992 40.800 0.000 0.000 1.112 110 D HN 0.433 nan 8.370 nan 0.000 0.561 111 T N -0.923 113.660 114.554 0.048 0.000 2.746 111 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 111 T C 1.562 176.388 174.700 0.210 0.000 1.039 111 T CA 0.950 63.124 62.100 0.123 0.000 1.142 111 T CB -0.168 68.751 68.868 0.085 0.000 0.866 111 T HN 0.282 nan 8.240 nan 0.000 0.444 112 K N 0.599 121.078 120.400 0.131 0.000 2.211 112 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 112 K C 1.847 178.550 176.600 0.172 0.000 1.047 112 K CA 1.038 57.416 56.287 0.152 0.000 0.935 112 K CB -0.657 31.888 32.500 0.075 0.000 0.728 112 K HN 0.583 nan 8.250 nan 0.000 0.452 113 G N -0.188 108.617 108.800 0.008 0.000 2.163 113 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.213 113 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.213 113 G C 0.162 174.995 174.900 -0.112 0.000 0.991 113 G CA 0.185 45.123 45.100 -0.270 0.000 0.653 113 G HN 0.603 nan 8.290 nan 0.000 0.518 114 A N -0.622 122.185 122.820 -0.021 0.000 2.281 114 A HA 1.102 5.422 4.320 -0.000 0.000 0.329 114 A C 0.698 178.329 177.584 0.078 0.000 1.122 114 A CA 0.271 52.319 52.037 0.019 0.000 0.850 114 A CB 1.728 20.728 19.000 -0.001 0.000 1.207 114 A HN 2.106 nan 8.150 nan 0.000 0.495 115 G N -1.294 107.584 108.800 0.129 0.000 2.349 115 G HA2 0.430 4.390 3.960 -0.000 0.000 0.294 115 G HA3 0.430 4.390 3.960 -0.000 0.000 0.294 115 G C -1.608 173.442 174.900 0.250 0.000 1.380 115 G CA -0.730 44.498 45.100 0.214 0.000 0.811 115 G HN 1.004 nan 8.290 nan 0.000 0.519 116 H N -0.034 119.143 119.070 0.179 0.000 2.685 116 H HA 0.624 5.180 4.556 -0.000 0.000 0.286 116 H C -0.317 175.155 175.328 0.240 0.000 1.102 116 H CA -0.607 55.503 56.048 0.103 0.000 1.254 116 H CB 0.222 30.020 29.762 0.061 0.000 1.397 116 H HN 0.698 nan 8.280 nan 0.000 0.473 117 F N 1.955 121.987 119.950 0.137 0.000 3.132 117 F HA 0.443 4.970 4.527 0.000 0.000 0.331 117 F C -2.593 173.203 175.800 -0.007 0.000 1.108 117 F CA -1.097 56.912 58.000 0.015 0.000 0.858 117 F CB 0.408 39.412 39.000 0.007 0.000 1.420 117 F HN 0.053 nan 8.300 nan 0.000 0.454 118 V N 0.758 120.694 119.914 0.037 0.000 2.841 118 V HA 0.987 5.107 4.120 -0.000 0.000 0.310 118 V C -0.157 176.046 176.094 0.182 0.000 1.090 118 V CA -0.086 62.171 62.300 -0.072 0.000 0.930 118 V CB 1.311 33.077 31.823 -0.095 0.000 1.014 118 V HN 1.523 nan 8.190 nan 0.000 0.425 119 G N 1.622 110.522 108.800 0.166 0.000 2.601 119 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 119 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 119 G C -2.058 172.923 174.900 0.134 0.000 1.456 119 G CA -0.508 44.707 45.100 0.191 0.000 0.804 119 G HN 0.560 nan 8.290 nan 0.000 0.499 120 V N 1.332 121.330 119.914 0.141 0.000 2.357 120 V HA 0.474 4.594 4.120 -0.000 0.000 0.284 120 V C 0.053 175.985 176.094 -0.270 0.000 1.018 120 V CA -0.601 61.699 62.300 0.000 0.000 0.841 120 V CB 0.828 32.765 31.823 0.190 0.000 0.991 120 V HN 0.922 nan 8.190 nan 0.000 0.437 121 E N 4.146 124.110 120.200 -0.393 0.000 2.212 121 E HA 0.682 5.032 4.350 -0.000 0.000 0.270 121 E C -1.557 174.571 176.600 -0.787 0.000 0.956 121 E CA -0.746 55.390 56.400 -0.440 0.000 0.825 121 E CB 1.741 31.346 29.700 -0.158 0.000 1.167 121 E HN 0.401 nan 8.360 nan 0.000 0.400 122 F N 1.453 121.348 119.950 -0.092 0.000 2.443 122 F HA 0.262 4.789 4.527 -0.000 0.000 0.369 122 F C -0.234 175.553 175.800 -0.021 0.000 1.090 122 F CA -0.926 57.007 58.000 -0.111 0.000 1.129 122 F CB 1.124 39.978 39.000 -0.243 0.000 1.367 122 F HN 0.409 nan 8.300 nan 0.000 0.465 123 D N 1.658 122.032 120.400 -0.042 0.000 2.277 123 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 123 D C 0.841 177.158 176.300 0.030 0.000 1.134 123 D CA 0.260 54.182 54.000 -0.129 0.000 0.863 123 D CB 1.652 42.080 40.800 -0.620 0.000 1.143 123 D HN 0.581 nan 8.370 nan 0.000 0.458 124 T N 0.590 115.237 114.554 0.156 0.000 3.132 124 T HA 0.161 4.511 4.350 -0.000 0.000 0.274 124 T C -0.118 174.725 174.700 0.239 0.000 1.011 124 T CA -0.440 61.777 62.100 0.194 0.000 0.899 124 T CB -0.156 68.843 68.868 0.217 0.000 1.089 124 T HN 0.334 nan 8.240 nan 0.000 0.543 125 Y N 1.154 121.516 120.300 0.104 0.000 2.358 125 Y HA 0.520 5.070 4.550 -0.000 0.000 0.324 125 Y C -0.419 175.575 175.900 0.157 0.000 1.123 125 Y CA -1.255 56.915 58.100 0.117 0.000 1.067 125 Y CB 2.028 40.550 38.460 0.102 0.000 1.230 125 Y HN 0.053 nan 8.280 nan 0.000 0.429 126 S N 5.089 120.624 115.700 -0.277 0.000 2.686 126 S HA 0.135 4.605 4.470 -0.000 0.000 0.324 126 S C -0.627 173.977 174.600 0.007 0.000 1.172 126 S CA -0.209 57.952 58.200 -0.064 0.000 1.127 126 S CB -1.073 62.054 63.200 -0.121 0.000 1.338 126 S HN 0.643 nan 8.310 nan 0.000 0.547 127 N N 2.852 121.696 118.700 0.239 0.000 2.402 127 N HA 0.107 4.847 4.740 -0.000 0.000 0.252 127 N C 1.199 176.739 175.510 0.050 0.000 1.118 127 N CA -0.019 53.151 53.050 0.201 0.000 0.945 127 N CB 1.236 39.870 38.487 0.244 0.000 1.147 127 N HN 0.632 nan 8.380 nan 0.000 0.495 128 S N 1.664 117.363 115.700 -0.001 0.000 2.442 128 S HA -0.196 4.274 4.470 -0.000 0.000 0.236 128 S C 1.443 175.996 174.600 -0.079 0.000 1.007 128 S CA 0.705 58.889 58.200 -0.027 0.000 0.965 128 S CB -0.166 63.020 63.200 -0.024 0.000 0.773 128 S HN 0.697 nan 8.310 nan 0.000 0.504 129 E N 0.369 120.439 120.200 -0.217 0.000 2.347 129 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 129 E C 0.100 176.545 176.600 -0.260 0.000 1.008 129 E CA 0.729 56.938 56.400 -0.318 0.000 0.852 129 E CB -0.432 28.956 29.700 -0.521 0.000 0.783 129 E HN 0.750 nan 8.360 nan 0.000 0.505 130 Y N 1.257 121.589 120.300 0.055 0.000 2.720 130 Y HA 0.317 4.867 4.550 -0.000 0.000 0.277 130 Y C -0.050 175.874 175.900 0.039 0.000 1.144 130 Y CA -1.534 56.596 58.100 0.050 0.000 1.221 130 Y CB -0.406 38.095 38.460 0.069 0.000 1.163 130 Y HN -0.097 nan 8.280 nan 0.000 0.537 131 N N 1.493 120.264 118.700 0.118 0.000 2.714 131 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 131 N C -1.029 174.507 175.510 0.044 0.000 1.014 131 N CA 0.997 54.083 53.050 0.060 0.000 0.735 131 N CB -0.628 37.889 38.487 0.050 0.000 0.924 131 N HN 0.407 nan 8.380 nan 0.000 0.540 132 D N 0.540 120.977 120.400 0.061 0.000 2.304 132 D HA 0.319 4.959 4.640 -0.000 0.000 0.250 132 D C -1.875 174.374 176.300 -0.085 0.000 1.107 132 D CA -1.197 52.813 54.000 0.018 0.000 0.885 132 D CB 0.724 41.627 40.800 0.172 0.000 1.192 132 D HN 0.102 nan 8.370 nan 0.000 0.436 133 P HA 0.048 nan 4.420 nan 0.000 0.270 133 P C -1.810 175.454 177.300 -0.060 0.000 1.227 133 P CA -0.800 62.182 63.100 -0.198 0.000 0.788 133 P CB 0.234 31.729 31.700 -0.342 0.000 0.926 134 P HA -0.083 nan 4.420 nan 0.000 0.221 134 P C 0.469 177.787 177.300 0.030 0.000 1.150 134 P CA 1.433 64.531 63.100 -0.003 0.000 0.800 134 P CB -0.034 31.662 31.700 -0.007 0.000 0.787 135 T N -3.029 111.575 114.554 0.083 0.000 2.919 135 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 135 T C 0.021 174.879 174.700 0.262 0.000 1.020 135 T CA -0.825 61.347 62.100 0.120 0.000 0.994 135 T CB 0.919 69.846 68.868 0.098 0.000 1.180 135 T HN -0.240 nan 8.240 nan 0.000 0.566 136 D N 1.670 122.194 120.400 0.208 0.000 2.390 136 D HA 0.244 4.884 4.640 -0.000 0.000 0.236 136 D C 0.373 176.926 176.300 0.421 0.000 1.189 136 D CA 0.740 54.889 54.000 0.249 0.000 0.887 136 D CB 0.182 41.069 40.800 0.145 0.000 1.198 136 D HN 0.850 nan 8.370 nan 0.000 0.444 137 H N -3.377 115.926 119.070 0.388 0.000 2.917 137 H HA 0.465 5.021 4.556 -0.000 0.000 0.299 137 H C -1.662 173.834 175.328 0.279 0.000 1.418 137 H CA -0.902 55.355 56.048 0.350 0.000 1.138 137 H CB 0.188 30.066 29.762 0.193 0.000 1.830 137 H HN 0.097 nan 8.280 nan 0.000 0.514 138 V N 0.403 120.467 119.914 0.250 0.000 2.540 138 V HA 0.685 4.805 4.120 -0.000 0.000 0.302 138 V C 0.442 176.563 176.094 0.044 0.000 1.035 138 V CA 0.030 62.303 62.300 -0.044 0.000 0.873 138 V CB 1.393 33.130 31.823 -0.144 0.000 0.992 138 V HN 1.053 nan 8.190 nan 0.000 0.428 139 G N 3.919 112.694 108.800 -0.041 0.000 2.574 139 G HA2 0.725 4.685 3.960 -0.000 0.000 0.299 139 G HA3 0.725 4.685 3.960 -0.000 0.000 0.299 139 G C -1.421 173.465 174.900 -0.023 0.000 1.298 139 G CA -0.639 44.479 45.100 0.029 0.000 0.952 139 G HN 0.402 nan 8.290 nan 0.000 0.477 140 I N 1.802 122.379 120.570 0.012 0.000 2.339 140 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 140 I C -0.947 175.174 176.117 0.007 0.000 0.994 140 I CA -0.941 60.370 61.300 0.018 0.000 1.191 140 I CB 1.272 39.288 38.000 0.028 0.000 1.343 140 I HN 0.284 nan 8.210 nan 0.000 0.458 141 D N 5.983 126.389 120.400 0.011 0.000 2.256 141 D HA 0.517 5.157 4.640 -0.000 0.000 0.246 141 D C -0.494 175.683 176.300 -0.205 0.000 1.042 141 D CA -0.258 53.718 54.000 -0.039 0.000 0.841 141 D CB 3.114 43.981 40.800 0.111 0.000 1.223 141 D HN 0.082 nan 8.370 nan 0.000 0.470 142 V N 3.398 123.128 119.914 -0.306 0.000 2.445 142 V HA 0.194 4.314 4.120 -0.000 0.000 0.283 142 V C 0.059 175.868 176.094 -0.475 0.000 1.014 142 V CA -0.878 61.191 62.300 -0.385 0.000 0.852 142 V CB 0.882 32.585 31.823 -0.199 0.000 1.021 142 V HN 0.549 nan 8.190 nan 0.000 0.435 143 N N 1.492 119.702 118.700 -0.817 0.000 2.753 143 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 143 N C 0.045 175.342 175.510 -0.355 0.000 1.097 143 N CA 1.664 54.379 53.050 -0.559 0.000 0.786 143 N CB -0.734 37.594 38.487 -0.265 0.000 1.137 143 N HN 0.857 nan 8.380 nan 0.000 0.566 144 S N -1.362 114.103 115.700 -0.392 0.000 2.558 144 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 144 S C 0.486 175.097 174.600 0.019 0.000 1.143 144 S CA -0.191 57.956 58.200 -0.089 0.000 0.865 144 S CB 1.302 64.451 63.200 -0.086 0.000 1.102 144 S HN 0.306 nan 8.310 nan 0.000 0.454 145 V N 0.124 120.033 119.914 -0.009 0.000 3.623 145 V HA 0.394 4.514 4.120 -0.000 0.000 0.271 145 V C 0.597 176.682 176.094 -0.014 0.000 1.248 145 V CA 0.717 62.991 62.300 -0.044 0.000 1.156 145 V CB -0.329 31.324 31.823 -0.283 0.000 0.870 145 V HN 0.776 nan 8.190 nan 0.000 0.453 146 D N 2.298 122.700 120.400 0.003 0.000 2.563 146 D HA 0.187 4.827 4.640 -0.000 0.000 0.222 146 D C 0.159 176.476 176.300 0.029 0.000 1.145 146 D CA 0.149 54.186 54.000 0.062 0.000 1.001 146 D CB 0.418 41.260 40.800 0.070 0.000 1.049 146 D HN 0.466 nan 8.370 nan 0.000 0.515 147 S N 1.065 116.791 115.700 0.043 0.000 2.711 147 S HA -0.127 4.343 4.470 -0.000 0.000 0.320 147 S C 1.593 176.197 174.600 0.006 0.000 1.240 147 S CA -0.317 57.899 58.200 0.027 0.000 1.034 147 S CB 1.665 64.897 63.200 0.053 0.000 0.741 147 S HN 0.445 nan 8.310 nan 0.000 0.496 148 V N 2.420 122.329 119.914 -0.008 0.000 2.809 148 V HA 0.127 4.247 4.120 -0.000 0.000 0.256 148 V C 0.705 176.799 176.094 -0.001 0.000 1.080 148 V CA 1.728 64.020 62.300 -0.012 0.000 1.102 148 V CB -0.451 31.358 31.823 -0.023 0.000 0.705 148 V HN 0.816 nan 8.190 nan 0.000 0.475 149 K N -0.282 120.123 120.400 0.008 0.000 2.578 149 K HA 0.458 4.778 4.320 -0.000 0.000 0.269 149 K C -1.183 175.433 176.600 0.027 0.000 0.941 149 K CA 0.032 56.328 56.287 0.015 0.000 0.847 149 K CB 2.136 34.647 32.500 0.019 0.000 1.397 149 K HN 0.247 nan 8.250 nan 0.000 0.422 150 T N -1.350 113.221 114.554 0.029 0.000 2.864 150 T HA 0.635 4.984 4.350 -0.000 0.000 0.299 150 T C -1.435 173.307 174.700 0.069 0.000 1.166 150 T CA -0.797 61.338 62.100 0.059 0.000 1.007 150 T CB 1.719 70.597 68.868 0.017 0.000 1.219 150 T HN 0.366 nan 8.240 nan 0.000 0.506 151 V N 1.414 121.402 119.914 0.123 0.000 2.808 151 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 151 V C -2.954 173.274 176.094 0.223 0.000 1.099 151 V CA -2.392 59.990 62.300 0.137 0.000 0.920 151 V CB 2.213 34.108 31.823 0.120 0.000 1.014 151 V HN 0.864 nan 8.190 nan 0.000 0.425 152 P HA 0.235 nan 4.420 nan 0.000 0.266 152 P C -1.518 176.001 177.300 0.365 0.000 1.195 152 P CA 0.580 63.831 63.100 0.253 0.000 0.768 152 P CB 0.272 32.070 31.700 0.162 0.000 0.838 153 W N 3.268 124.661 121.300 0.155 0.000 2.959 153 W HA 0.523 5.183 4.660 -0.000 0.000 0.358 153 W C -1.946 174.656 176.519 0.138 0.000 1.228 153 W CA -0.357 57.080 57.345 0.153 0.000 1.183 153 W CB 1.300 30.881 29.460 0.201 0.000 1.467 153 W HN 0.199 nan 8.180 nan 0.000 0.578 154 N N 1.315 119.572 118.700 -0.738 0.000 2.397 154 N HA 0.395 5.135 4.740 -0.000 0.000 0.291 154 N C -1.999 172.755 175.510 -1.260 0.000 1.065 154 N CA -0.359 52.276 53.050 -0.692 0.000 0.884 154 N CB 2.279 40.557 38.487 -0.348 0.000 1.551 154 N HN 0.329 nan 8.380 nan 0.000 0.487 155 S N 2.625 117.819 115.700 -0.844 0.000 2.411 155 S HA 0.364 4.833 4.470 -0.000 0.000 0.294 155 S C -0.609 173.829 174.600 -0.270 0.000 1.115 155 S CA -0.547 57.277 58.200 -0.627 0.000 1.071 155 S CB -0.043 63.057 63.200 -0.167 0.000 0.967 155 S HN 0.361 nan 8.310 nan 0.000 0.488 156 V N 5.467 125.251 119.914 -0.217 0.000 2.455 156 V HA 0.238 4.358 4.120 -0.000 0.000 0.273 156 V C 0.843 176.914 176.094 -0.037 0.000 1.045 156 V CA -0.482 61.754 62.300 -0.107 0.000 0.976 156 V CB 1.221 32.991 31.823 -0.089 0.000 0.993 156 V HN 0.915 nan 8.190 nan 0.000 0.475 157 S N 4.554 120.241 115.700 -0.022 0.000 2.544 157 S HA 0.340 4.810 4.470 -0.000 0.000 0.290 157 S C 1.370 175.974 174.600 0.005 0.000 1.276 157 S CA 0.676 58.877 58.200 0.002 0.000 1.075 157 S CB -0.184 63.016 63.200 0.001 0.000 0.849 157 S HN 1.887 nan 8.310 nan 0.000 0.494 158 G N 2.855 111.666 108.800 0.019 0.000 2.179 158 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.260 158 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.260 158 G C 0.232 175.141 174.900 0.015 0.000 0.977 158 G CA 0.165 45.275 45.100 0.017 0.000 0.641 158 G HN 1.428 nan 8.290 nan 0.000 0.533 159 A N -0.457 122.372 122.820 0.015 0.000 2.316 159 A HA 0.768 5.088 4.320 -0.000 0.000 0.284 159 A C 0.285 177.866 177.584 -0.005 0.000 1.115 159 A CA -0.002 52.036 52.037 0.002 0.000 0.812 159 A CB 1.452 20.448 19.000 -0.008 0.000 1.064 159 A HN 1.096 nan 8.150 nan 0.000 0.489 160 V N 2.892 122.785 119.914 -0.035 0.000 2.370 160 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 160 V C 0.020 176.017 176.094 -0.162 0.000 1.029 160 V CA -0.367 61.881 62.300 -0.087 0.000 0.870 160 V CB 1.096 32.886 31.823 -0.055 0.000 0.984 160 V HN 0.625 nan 8.190 nan 0.000 0.451 161 V N 5.583 125.270 119.914 -0.378 0.000 2.612 161 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 161 V C 0.111 175.913 176.094 -0.488 0.000 1.046 161 V CA -0.891 61.125 62.300 -0.473 0.000 0.946 161 V CB 1.926 33.242 31.823 -0.845 0.000 1.003 161 V HN 0.724 nan 8.190 nan 0.000 0.459 162 K N 2.936 123.156 120.400 -0.300 0.000 2.323 162 K HA 0.714 5.034 4.320 -0.000 0.000 0.259 162 K C -1.385 175.046 176.600 -0.283 0.000 0.947 162 K CA -0.479 55.657 56.287 -0.251 0.000 0.819 162 K CB 2.263 34.681 32.500 -0.136 0.000 1.109 162 K HN 0.418 nan 8.250 nan 0.000 0.429 163 V N 1.611 121.267 119.914 -0.430 0.000 2.735 163 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 163 V C -0.374 175.430 176.094 -0.483 0.000 1.061 163 V CA -0.742 61.268 62.300 -0.483 0.000 0.913 163 V CB 2.267 33.645 31.823 -0.743 0.000 1.005 163 V HN 0.745 nan 8.190 nan 0.000 0.428 164 T N 2.988 117.398 114.554 -0.240 0.000 2.879 164 T HA 0.621 4.971 4.350 -0.000 0.000 0.290 164 T C -0.828 173.860 174.700 -0.020 0.000 0.993 164 T CA -0.361 61.660 62.100 -0.132 0.000 0.975 164 T CB 1.653 70.478 68.868 -0.071 0.000 0.981 164 T HN 0.389 nan 8.240 nan 0.000 0.439 165 V N 4.828 124.778 119.914 0.060 0.000 2.555 165 V HA 0.610 4.730 4.120 -0.000 0.000 0.302 165 V C -0.461 175.717 176.094 0.141 0.000 1.038 165 V CA -0.826 61.583 62.300 0.180 0.000 0.887 165 V CB 1.858 33.920 31.823 0.398 0.000 0.991 165 V HN 0.797 nan 8.190 nan 0.000 0.434 166 I N 4.430 125.024 120.570 0.039 0.000 2.447 166 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 166 I C -1.538 174.450 176.117 -0.214 0.000 1.023 166 I CA -0.692 60.546 61.300 -0.102 0.000 1.083 166 I CB 1.891 39.844 38.000 -0.079 0.000 1.245 166 I HN 0.601 nan 8.210 nan 0.000 0.434 167 Y N 5.562 125.422 120.300 -0.734 0.000 2.335 167 Y HA 0.405 4.955 4.550 -0.000 0.000 0.338 167 Y C -0.730 174.940 175.900 -0.383 0.000 0.977 167 Y CA -0.978 56.718 58.100 -0.672 0.000 1.114 167 Y CB 1.382 39.136 38.460 -1.177 0.000 1.182 167 Y HN 0.499 nan 8.280 nan 0.000 0.463 168 D N 2.871 122.764 120.400 -0.845 0.000 2.381 168 D HA 0.217 4.857 4.640 -0.000 0.000 0.235 168 D C 0.709 176.512 176.300 -0.829 0.000 1.068 168 D CA 0.011 53.646 54.000 -0.608 0.000 0.832 168 D CB 1.398 41.984 40.800 -0.356 0.000 1.101 168 D HN 0.560 nan 8.370 nan 0.000 0.515 169 S N 2.244 117.628 115.700 -0.526 0.000 2.356 169 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 169 S C 2.062 176.539 174.600 -0.205 0.000 1.032 169 S CA 1.218 59.233 58.200 -0.308 0.000 1.005 169 S CB -0.583 62.586 63.200 -0.052 0.000 0.867 169 S HN 0.399 nan 8.310 nan 0.000 0.449 170 S N 1.938 117.542 115.700 -0.161 0.000 2.392 170 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 170 S C 1.877 176.410 174.600 -0.111 0.000 1.041 170 S CA 2.251 60.387 58.200 -0.107 0.000 1.026 170 S CB -1.005 62.140 63.200 -0.091 0.000 0.845 170 S HN 0.926 nan 8.310 nan 0.000 0.465 171 T N -2.433 112.025 114.554 -0.160 0.000 3.044 171 T HA 0.370 4.720 4.350 -0.000 0.000 0.260 171 T C 0.376 175.003 174.700 -0.122 0.000 1.019 171 T CA 0.021 62.048 62.100 -0.122 0.000 0.921 171 T CB -0.209 68.594 68.868 -0.110 0.000 1.053 171 T HN 0.502 nan 8.240 nan 0.000 0.533 172 K N 1.305 121.580 120.400 -0.208 0.000 3.088 172 K HA -0.136 4.184 4.320 -0.000 0.000 0.273 172 K C -0.632 175.994 176.600 0.044 0.000 1.111 172 K CA 0.739 56.988 56.287 -0.064 0.000 0.803 172 K CB -2.631 29.919 32.500 0.083 0.000 1.226 172 K HN 0.478 nan 8.250 nan 0.000 0.485 173 T N 1.272 115.724 114.554 -0.171 0.000 2.845 173 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 173 T C -0.232 174.520 174.700 0.087 0.000 0.980 173 T CA -0.657 61.427 62.100 -0.026 0.000 1.071 173 T CB 1.359 70.178 68.868 -0.082 0.000 0.941 173 T HN 0.190 nan 8.240 nan 0.000 0.487 174 L N 3.380 124.725 121.223 0.204 0.000 2.316 174 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 174 L C -0.337 176.609 176.870 0.126 0.000 1.006 174 L CA 0.004 54.990 54.840 0.244 0.000 0.836 174 L CB 1.206 43.407 42.059 0.237 0.000 1.221 174 L HN 0.546 nan 8.230 nan 0.000 0.418 175 S N 3.271 119.021 115.700 0.085 0.000 2.509 175 S HA 0.829 5.299 4.470 -0.000 0.000 0.297 175 S C -0.863 173.792 174.600 0.091 0.000 1.118 175 S CA -0.548 57.690 58.200 0.063 0.000 1.074 175 S CB 1.799 65.011 63.200 0.020 0.000 1.038 175 S HN 0.383 nan 8.310 nan 0.000 0.498 176 V N 2.103 122.069 119.914 0.086 0.000 2.569 176 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 176 V C -0.410 175.723 176.094 0.066 0.000 1.044 176 V CA -0.750 61.610 62.300 0.100 0.000 0.874 176 V CB 1.510 33.413 31.823 0.133 0.000 1.002 176 V HN 0.956 nan 8.190 nan 0.000 0.424 177 A N 4.720 127.565 122.820 0.042 0.000 2.287 177 A HA 0.871 5.191 4.320 -0.000 0.000 0.317 177 A C -0.831 176.762 177.584 0.014 0.000 1.220 177 A CA -0.534 51.519 52.037 0.027 0.000 0.835 177 A CB 1.413 20.418 19.000 0.009 0.000 1.180 177 A HN 0.689 nan 8.150 nan 0.000 0.500 178 V N 2.580 122.515 119.914 0.034 0.000 2.417 178 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 178 V C 0.017 176.151 176.094 0.066 0.000 1.024 178 V CA -0.303 62.011 62.300 0.024 0.000 0.861 178 V CB 1.824 33.641 31.823 -0.009 0.000 0.985 178 V HN 0.887 nan 8.190 nan 0.000 0.436 179 T N 4.981 119.555 114.554 0.033 0.000 2.770 179 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 179 T C 0.202 174.956 174.700 0.089 0.000 0.997 179 T CA -0.494 61.640 62.100 0.056 0.000 0.949 179 T CB 0.333 69.204 68.868 0.004 0.000 0.941 179 T HN 0.587 nan 8.240 nan 0.000 0.457 180 N N 2.021 120.818 118.700 0.160 0.000 2.294 180 N HA 0.043 4.783 4.740 -0.000 0.000 0.248 180 N C 1.228 176.774 175.510 0.059 0.000 1.300 180 N CA -0.337 52.809 53.050 0.160 0.000 0.925 180 N CB 0.605 39.191 38.487 0.165 0.000 1.188 180 N HN 0.591 nan 8.380 nan 0.000 0.512 181 D N 0.174 120.593 120.400 0.031 0.000 2.104 181 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 181 D C 0.937 177.241 176.300 0.007 0.000 0.994 181 D CA 1.289 55.292 54.000 0.005 0.000 0.830 181 D CB -0.187 40.607 40.800 -0.010 0.000 0.959 181 D HN 0.673 nan 8.370 nan 0.000 0.452 182 N N -1.273 117.433 118.700 0.011 0.000 2.416 182 N HA 0.055 4.795 4.740 -0.000 0.000 0.215 182 N C 1.096 176.618 175.510 0.020 0.000 1.208 182 N CA 0.478 53.535 53.050 0.012 0.000 0.834 182 N CB 0.204 38.696 38.487 0.009 0.000 1.072 182 N HN 0.213 nan 8.380 nan 0.000 0.472 183 G N 0.505 109.319 108.800 0.023 0.000 2.196 183 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.268 183 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.268 183 G C -0.564 174.358 174.900 0.036 0.000 0.975 183 G CA 0.466 45.580 45.100 0.024 0.000 0.648 183 G HN 0.525 nan 8.290 nan 0.000 0.538 184 D N 0.781 121.211 120.400 0.051 0.000 2.277 184 D HA 0.518 5.158 4.640 -0.000 0.000 0.249 184 D C 1.395 177.750 176.300 0.092 0.000 1.134 184 D CA -0.266 53.773 54.000 0.065 0.000 0.863 184 D CB 0.744 41.586 40.800 0.070 0.000 1.143 184 D HN 0.610 nan 8.370 nan 0.000 0.458 185 I N -0.928 119.690 120.570 0.081 0.000 2.834 185 I HA 0.588 4.758 4.170 -0.000 0.000 0.305 185 I C -0.055 176.134 176.117 0.121 0.000 1.008 185 I CA -0.485 60.870 61.300 0.091 0.000 1.273 185 I CB 1.423 39.459 38.000 0.059 0.000 1.432 185 I HN 0.043 nan 8.210 nan 0.000 0.557 186 T N 1.591 116.224 114.554 0.131 0.000 2.933 186 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 186 T C -0.473 174.284 174.700 0.095 0.000 1.092 186 T CA -0.648 61.541 62.100 0.147 0.000 1.008 186 T CB 1.907 70.924 68.868 0.248 0.000 1.102 186 T HN 0.975 nan 8.240 nan 0.000 0.469 187 T N -0.044 114.561 114.554 0.084 0.000 2.916 187 T HA 0.819 5.169 4.350 -0.000 0.000 0.305 187 T C -1.136 173.600 174.700 0.061 0.000 1.119 187 T CA -0.848 61.290 62.100 0.063 0.000 1.008 187 T CB 1.691 70.589 68.868 0.050 0.000 1.129 187 T HN 0.735 nan 8.240 nan 0.000 0.480 188 I N 1.410 122.013 120.570 0.055 0.000 2.610 188 I HA 0.699 4.869 4.170 -0.000 0.000 0.289 188 I C -1.174 174.974 176.117 0.053 0.000 1.163 188 I CA -0.821 60.510 61.300 0.051 0.000 1.044 188 I CB 1.457 39.486 38.000 0.048 0.000 1.251 188 I HN 1.182 nan 8.210 nan 0.000 0.424 189 A N 5.507 128.354 122.820 0.046 0.000 2.350 189 A HA 0.930 5.250 4.320 -0.000 0.000 0.318 189 A C -1.153 176.458 177.584 0.045 0.000 1.132 189 A CA -0.445 51.620 52.037 0.047 0.000 0.811 189 A CB 1.951 20.970 19.000 0.032 0.000 1.313 189 A HN 0.644 nan 8.150 nan 0.000 0.454 190 Q N -0.103 119.729 119.800 0.054 0.000 2.541 190 Q HA 0.399 4.739 4.340 -0.000 0.000 0.259 190 Q C -2.253 173.786 176.000 0.065 0.000 0.974 190 Q CA -0.376 55.456 55.803 0.048 0.000 0.955 190 Q CB 1.532 30.297 28.738 0.044 0.000 1.517 190 Q HN 0.715 nan 8.270 nan 0.000 0.412 191 V N 4.038 123.980 119.914 0.048 0.000 2.387 191 V HA 0.453 4.573 4.120 -0.000 0.000 0.260 191 V C -0.486 175.646 176.094 0.064 0.000 1.054 191 V CA -0.193 62.142 62.300 0.059 0.000 0.967 191 V CB 0.887 32.725 31.823 0.026 0.000 1.036 191 V HN 0.597 nan 8.190 nan 0.000 0.481 192 V N 4.504 124.488 119.914 0.117 0.000 2.444 192 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 192 V C -0.100 176.052 176.094 0.097 0.000 1.022 192 V CA -0.730 61.609 62.300 0.065 0.000 0.850 192 V CB 2.025 33.862 31.823 0.023 0.000 0.992 192 V HN 0.792 nan 8.190 nan 0.000 0.426 193 D N 4.587 125.006 120.400 0.032 0.000 2.422 193 D HA 0.238 4.878 4.640 -0.000 0.000 0.227 193 D C 1.059 177.335 176.300 -0.040 0.000 1.190 193 D CA -0.084 53.928 54.000 0.019 0.000 0.905 193 D CB 1.202 41.981 40.800 -0.034 0.000 1.034 193 D HN 0.464 nan 8.370 nan 0.000 0.507 194 L N 3.316 124.523 121.223 -0.027 0.000 2.083 194 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 194 L C 2.422 179.212 176.870 -0.133 0.000 1.083 194 L CA 0.936 55.734 54.840 -0.068 0.000 0.752 194 L CB -0.211 41.806 42.059 -0.070 0.000 0.899 194 L HN 0.360 nan 8.230 nan 0.000 0.433 195 K N 0.493 120.676 120.400 -0.362 0.000 2.283 195 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 195 K C 1.877 178.057 176.600 -0.700 0.000 1.048 195 K CA 1.148 56.788 56.287 -1.079 0.000 0.948 195 K CB 0.088 31.918 32.500 -1.117 0.000 0.742 195 K HN 0.269 nan 8.250 nan 0.000 0.458 196 A N 0.486 123.112 122.820 -0.322 0.000 2.044 196 A HA 0.062 4.382 4.320 -0.000 0.000 0.213 196 A C 1.529 179.074 177.584 -0.066 0.000 1.169 196 A CA 0.453 52.383 52.037 -0.179 0.000 0.724 196 A CB 0.131 19.052 19.000 -0.132 0.000 0.840 196 A HN 0.093 nan 8.150 nan 0.000 0.463 197 K N -0.843 119.535 120.400 -0.037 0.000 2.354 197 K HA 0.415 4.735 4.320 -0.000 0.000 0.194 197 K C -0.043 176.657 176.600 0.167 0.000 1.045 197 K CA 0.342 56.645 56.287 0.027 0.000 1.026 197 K CB 0.278 32.762 32.500 -0.027 0.000 0.866 197 K HN 0.416 nan 8.250 nan 0.000 0.530 198 L N 1.442 122.780 121.223 0.192 0.000 2.359 198 L HA 0.413 4.753 4.340 -0.000 0.000 0.256 198 L C -2.455 174.660 176.870 0.408 0.000 1.026 198 L CA -2.293 52.690 54.840 0.238 0.000 0.828 198 L CB 2.490 44.602 42.059 0.088 0.000 1.406 198 L HN -0.177 nan 8.230 nan 0.000 0.413 199 P HA 0.103 nan 4.420 nan 0.000 0.275 199 P C -0.192 177.103 177.300 -0.009 0.000 1.266 199 P CA -0.226 62.980 63.100 0.176 0.000 0.793 199 P CB 0.740 32.453 31.700 0.021 0.000 1.074 200 E N -0.062 119.820 120.200 -0.530 0.000 2.118 200 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 200 E C 0.395 176.781 176.600 -0.355 0.000 0.992 200 E CA 1.171 56.998 56.400 -0.956 0.000 0.804 200 E CB -0.105 29.038 29.700 -0.929 0.000 0.741 200 E HN 0.388 nan 8.360 nan 0.000 0.458 201 R N 0.615 120.996 120.500 -0.199 0.000 2.445 201 R HA 0.407 4.747 4.340 -0.000 0.000 0.308 201 R C -0.409 175.853 176.300 -0.063 0.000 0.961 201 R CA -0.486 55.561 56.100 -0.088 0.000 0.862 201 R CB 2.130 32.381 30.300 -0.081 0.000 1.144 201 R HN -0.056 nan 8.270 nan 0.000 0.447 202 V N -1.618 118.278 119.914 -0.030 0.000 3.103 202 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 202 V C -1.133 174.922 176.094 -0.065 0.000 1.322 202 V CA -1.109 61.134 62.300 -0.096 0.000 1.063 202 V CB 2.484 34.192 31.823 -0.192 0.000 1.090 202 V HN 0.605 nan 8.190 nan 0.000 0.462 203 K N 0.317 120.609 120.400 -0.180 0.000 2.426 203 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 203 K C -1.999 174.403 176.600 -0.331 0.000 0.941 203 K CA -0.310 55.911 56.287 -0.109 0.000 0.808 203 K CB 2.460 34.886 32.500 -0.123 0.000 1.265 203 K HN 0.570 nan 8.250 nan 0.000 0.432 204 F N -0.033 119.750 119.950 -0.278 0.000 2.507 204 F HA 0.713 5.240 4.527 -0.000 0.000 0.327 204 F C 0.869 176.369 175.800 -0.500 0.000 1.068 204 F CA -0.126 57.608 58.000 -0.444 0.000 0.965 204 F CB 2.278 41.200 39.000 -0.129 0.000 1.192 204 F HN 0.711 nan 8.300 nan 0.000 0.476 205 G N 0.429 108.683 108.800 -0.910 0.000 2.341 205 G HA2 0.529 4.489 3.960 -0.000 0.000 0.299 205 G HA3 0.529 4.489 3.960 -0.000 0.000 0.299 205 G C -2.306 171.918 174.900 -1.127 0.000 1.274 205 G CA -0.803 43.742 45.100 -0.925 0.000 0.853 205 G HN 0.288 nan 8.290 nan 0.000 0.493 206 F N -0.004 119.832 119.950 -0.191 0.000 2.563 206 F HA 0.817 5.344 4.527 -0.000 0.000 0.316 206 F C 0.415 176.279 175.800 0.106 0.000 1.076 206 F CA -0.836 57.147 58.000 -0.029 0.000 0.921 206 F CB 2.777 41.623 39.000 -0.256 0.000 1.209 206 F HN 0.490 nan 8.300 nan 0.000 0.462 207 S N 1.350 117.156 115.700 0.175 0.000 2.547 207 S HA 0.918 5.388 4.470 -0.000 0.000 0.281 207 S C -1.272 173.212 174.600 -0.194 0.000 1.118 207 S CA -0.341 57.800 58.200 -0.098 0.000 0.947 207 S CB 1.316 64.257 63.200 -0.431 0.000 1.053 207 S HN 0.955 nan 8.310 nan 0.000 0.482 208 A N 2.353 125.028 122.820 -0.242 0.000 2.515 208 A HA 0.962 5.282 4.320 -0.000 0.000 0.296 208 A C -0.547 176.844 177.584 -0.322 0.000 1.094 208 A CA -0.518 51.263 52.037 -0.426 0.000 0.718 208 A CB 1.685 20.311 19.000 -0.624 0.000 1.307 208 A HN 1.545 nan 8.150 nan 0.000 0.408 209 S N -0.383 115.123 115.700 -0.325 0.000 2.588 209 S HA 0.903 5.373 4.470 -0.000 0.000 0.269 209 S C -0.135 174.439 174.600 -0.044 0.000 1.157 209 S CA -0.061 58.049 58.200 -0.149 0.000 0.824 209 S CB 1.216 64.328 63.200 -0.146 0.000 1.126 209 S HN 2.165 nan 8.310 nan 0.000 0.464 210 G N 0.277 109.060 108.800 -0.028 0.000 3.166 210 G HA2 0.861 4.821 3.960 -0.000 0.000 0.267 210 G HA3 0.861 4.821 3.960 -0.000 0.000 0.267 210 G C -0.353 174.511 174.900 -0.060 0.000 1.256 210 G CA -0.108 44.979 45.100 -0.022 0.000 0.859 210 G HN 1.828 nan 8.290 nan 0.000 0.590 211 S N -2.045 113.610 115.700 -0.076 0.000 3.813 211 S HA 0.376 4.846 4.470 -0.000 0.000 0.309 211 S C 1.165 175.732 174.600 -0.055 0.000 1.136 211 S CA 0.211 58.371 58.200 -0.067 0.000 1.190 211 S CB 0.391 63.546 63.200 -0.076 0.000 1.582 211 S HN 0.770 nan 8.310 nan 0.000 0.647 212 L N 0.988 122.198 121.223 -0.023 0.000 2.013 212 L HA 0.337 4.677 4.340 -0.000 0.000 0.204 212 L C 2.191 179.128 176.870 0.112 0.000 1.081 212 L CA 1.989 56.845 54.840 0.026 0.000 0.751 212 L CB -0.867 41.208 42.059 0.025 0.000 0.901 212 L HN 0.883 nan 8.230 nan 0.000 0.440 213 G N -1.297 107.569 108.800 0.110 0.000 2.939 213 G HA2 0.128 4.088 3.960 -0.000 0.000 0.210 213 G HA3 0.128 4.088 3.960 -0.000 0.000 0.210 213 G C 0.597 175.631 174.900 0.224 0.000 1.160 213 G CA 0.384 45.615 45.100 0.218 0.000 0.770 213 G HN 0.476 nan 8.290 nan 0.000 0.543 214 G N 0.471 109.304 108.800 0.055 0.000 2.377 214 G HA2 0.628 4.588 3.960 -0.000 0.000 0.316 214 G HA3 0.628 4.588 3.960 -0.000 0.000 0.316 214 G C -0.447 174.434 174.900 -0.031 0.000 1.115 214 G CA -0.637 44.465 45.100 0.003 0.000 0.952 214 G HN 0.262 nan 8.290 nan 0.000 0.441 215 R N 1.330 121.822 120.500 -0.013 0.000 2.739 215 R HA 0.639 4.979 4.340 -0.000 0.000 0.271 215 R C -0.890 175.365 176.300 -0.075 0.000 1.010 215 R CA -0.928 55.094 56.100 -0.129 0.000 0.897 215 R CB 2.422 32.445 30.300 -0.461 0.000 1.236 215 R HN 0.789 nan 8.270 nan 0.000 0.466 216 Q N 0.722 120.426 119.800 -0.159 0.000 2.829 216 Q HA 0.378 4.718 4.340 -0.000 0.000 0.296 216 Q C -1.405 174.352 176.000 -0.405 0.000 0.893 216 Q CA -0.935 54.726 55.803 -0.236 0.000 0.772 216 Q CB 0.946 29.541 28.738 -0.239 0.000 1.489 216 Q HN 0.489 nan 8.270 nan 0.000 0.420 217 I N 1.534 121.920 120.570 -0.307 0.000 2.441 217 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 217 I C -0.662 175.251 176.117 -0.339 0.000 1.049 217 I CA -0.344 60.817 61.300 -0.232 0.000 1.381 217 I CB 0.440 38.385 38.000 -0.092 0.000 1.409 217 I HN 0.534 nan 8.210 nan 0.000 0.523 218 H N 6.385 125.455 119.070 0.001 0.000 2.860 218 H HA 0.525 5.081 4.556 -0.000 0.000 0.312 218 H C -0.983 174.337 175.328 -0.012 0.000 0.995 218 H CA -0.501 55.545 56.048 -0.003 0.000 1.311 218 H CB 1.072 30.813 29.762 -0.034 0.000 1.478 218 H HN 0.370 nan 8.280 nan 0.000 0.508 219 L N 4.160 125.455 121.223 0.120 0.000 2.322 219 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 219 L C -0.535 176.366 176.870 0.051 0.000 1.014 219 L CA -0.903 53.978 54.840 0.068 0.000 0.815 219 L CB 1.759 43.862 42.059 0.073 0.000 1.247 219 L HN 0.521 nan 8.230 nan 0.000 0.421 220 I N 3.185 123.717 120.570 -0.063 0.000 2.328 220 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 220 I C 0.800 176.933 176.117 0.028 0.000 1.012 220 I CA -0.074 61.119 61.300 -0.179 0.000 1.195 220 I CB 1.533 39.188 38.000 -0.576 0.000 1.350 220 I HN 0.721 nan 8.210 nan 0.000 0.464 221 R N 3.006 123.597 120.500 0.152 0.000 2.128 221 R HA 0.105 4.445 4.340 -0.000 0.000 0.211 221 R C 0.399 176.949 176.300 0.417 0.000 1.067 221 R CA 0.492 56.755 56.100 0.271 0.000 1.010 221 R CB 0.333 30.727 30.300 0.156 0.000 0.922 221 R HN 0.765 nan 8.270 nan 0.000 0.457 222 S N -1.700 114.242 115.700 0.404 0.000 2.607 222 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 222 S C -2.022 172.985 174.600 0.678 0.000 1.148 222 S CA -0.924 57.548 58.200 0.453 0.000 0.833 222 S CB 2.222 65.584 63.200 0.269 0.000 1.130 222 S HN 0.258 nan 8.310 nan 0.000 0.470 223 W N 2.085 123.680 121.300 0.491 0.000 3.889 223 W HA 0.567 5.227 4.660 -0.000 0.000 0.310 223 W C -1.487 175.365 176.519 0.556 0.000 1.167 223 W CA -0.421 57.288 57.345 0.607 0.000 1.299 223 W CB 1.164 31.110 29.460 0.811 0.000 1.214 223 W HN 1.150 nan 8.180 nan 0.000 0.451 224 S N 4.507 120.466 115.700 0.432 0.000 2.532 224 S HA 0.905 5.375 4.470 -0.000 0.000 0.301 224 S C -1.389 173.098 174.600 -0.189 0.000 1.083 224 S CA -0.572 57.645 58.200 0.028 0.000 1.025 224 S CB 2.742 65.961 63.200 0.032 0.000 1.056 224 S HN 0.642 nan 8.310 nan 0.000 0.494 225 F N 0.590 119.992 119.950 -0.914 0.000 2.628 225 F HA 0.666 5.192 4.527 -0.000 0.000 0.309 225 F C -1.493 173.762 175.800 -0.908 0.000 1.108 225 F CA -0.079 57.328 58.000 -0.988 0.000 0.971 225 F CB 1.936 40.011 39.000 -1.542 0.000 1.279 225 F HN 0.763 nan 8.300 nan 0.000 0.441 226 T N 3.141 117.133 114.554 -0.937 0.000 3.032 226 T HA 0.546 4.896 4.350 -0.000 0.000 0.312 226 T C -1.501 172.825 174.700 -0.623 0.000 1.078 226 T CA -0.811 60.958 62.100 -0.552 0.000 1.028 226 T CB 1.511 70.189 68.868 -0.317 0.000 1.091 226 T HN 0.667 nan 8.240 nan 0.000 0.457 227 S N 1.952 117.503 115.700 -0.249 0.000 2.538 227 S HA 0.801 5.271 4.470 -0.000 0.000 0.288 227 S C -1.077 173.550 174.600 0.045 0.000 1.108 227 S CA -0.412 57.757 58.200 -0.052 0.000 0.971 227 S CB 1.517 64.803 63.200 0.143 0.000 1.041 227 S HN 0.627 nan 8.310 nan 0.000 0.483 228 T N 4.428 119.028 114.554 0.078 0.000 2.937 228 T HA 0.464 4.814 4.350 -0.000 0.000 0.297 228 T C -1.394 173.369 174.700 0.104 0.000 0.991 228 T CA -0.383 61.760 62.100 0.072 0.000 0.990 228 T CB 1.117 70.004 68.868 0.030 0.000 0.991 228 T HN 0.602 nan 8.240 nan 0.000 0.440 229 L N 5.087 126.374 121.223 0.107 0.000 2.287 229 L HA 0.630 4.970 4.340 -0.000 0.000 0.287 229 L C -0.582 176.338 176.870 0.084 0.000 1.022 229 L CA -0.542 54.369 54.840 0.118 0.000 0.814 229 L CB 0.501 42.640 42.059 0.133 0.000 1.217 229 L HN 0.644 nan 8.230 nan 0.000 0.420 230 I N 4.310 124.926 120.570 0.077 0.000 2.529 230 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 230 I C 0.817 176.970 176.117 0.060 0.000 1.082 230 I CA 0.235 61.568 61.300 0.056 0.000 1.406 230 I CB 1.280 39.307 38.000 0.046 0.000 1.405 230 I HN 0.822 nan 8.210 nan 0.000 0.548 231 T N -0.202 114.380 114.554 0.047 0.000 3.132 231 T HA 0.138 4.488 4.350 -0.000 0.000 0.274 231 T C 0.283 175.005 174.700 0.036 0.000 1.011 231 T CA -0.375 61.751 62.100 0.044 0.000 0.899 231 T CB 0.178 69.069 68.868 0.038 0.000 1.089 231 T HN 0.602 nan 8.240 nan 0.000 0.543 232 T N 0.000 114.574 114.554 0.033 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.026 0.000 1.349 232 T CB 0.000 68.880 68.868 0.020 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658