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 1ni4_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLQVTVRDAI NQGXDEELER DEKVFLLGEE VAQYDGAYKV SRGLWKKYGD DATA SEQUENCE KRIIDTPISE XGFAGIAVGA AXAGLRPICE FXTFNFSXQA IDQVINSAAK DATA SEQUENCE TYYXSGGLQP VPIVFRGPNG ASAGVAAQHS QCFAAWYGHC PGLKVVSPWN DATA SEQUENCE SEDAKGLIKS AIRDNNPVVV LENELXYGVP FEFPPEAQSK DFLIPIGKAK DATA SEQUENCE IERQGTHITV VSHSRPVGHC LEAAAVLSKE GVECEVINXR TIRPXDXETI DATA SEQUENCE EASVXKTNHL VTVEGGWPQF GVGAEICARI XEGPAFNFLD APAVRVTGAD DATA SEQUENCE VPXPYAKILE DNSIPQVKDI IFAIKKTLNI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.626 174.600 0.044 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1 L N 1.703 122.953 121.223 0.045 0.000 2.344 1 L HA -0.029 4.311 4.340 0.000 0.000 0.542 1 L C -0.649 176.270 176.870 0.081 0.000 1.001 1 L CA 0.757 55.635 54.840 0.064 0.000 1.242 1 L CB -0.912 41.209 42.059 0.103 0.000 1.749 1 L HN 0.920 nan 8.230 nan 0.000 0.902 2 Q N 2.860 122.679 119.800 0.031 0.000 2.331 2 Q HA 0.775 5.115 4.340 0.000 0.000 0.267 2 Q C -0.568 175.395 176.000 -0.061 0.000 1.006 2 Q CA -0.553 55.255 55.803 0.010 0.000 0.818 2 Q CB 2.183 30.914 28.738 -0.011 0.000 1.276 2 Q HN 0.578 nan 8.270 nan 0.000 0.450 3 V N 0.532 120.366 119.914 -0.133 0.000 2.841 3 V HA 0.726 4.846 4.120 0.000 0.000 0.310 3 V C -0.174 175.805 176.094 -0.191 0.000 1.090 3 V CA -0.543 61.597 62.300 -0.266 0.000 0.930 3 V CB 1.567 33.001 31.823 -0.648 0.000 1.014 3 V HN 0.869 nan 8.190 nan 0.000 0.425 4 T N 1.036 115.509 114.554 -0.136 0.000 2.849 4 T HA 0.422 4.772 4.350 0.000 0.000 0.284 4 T C 1.180 175.859 174.700 -0.036 0.000 1.004 4 T CA 0.193 62.269 62.100 -0.041 0.000 1.021 4 T CB 1.415 70.269 68.868 -0.022 0.000 1.013 4 T HN 0.809 nan 8.240 nan 0.000 0.527 5 V N 1.302 121.260 119.914 0.072 0.000 2.343 5 V HA -0.155 3.965 4.120 0.000 0.000 0.247 5 V C 2.983 179.123 176.094 0.076 0.000 1.051 5 V CA 2.222 64.567 62.300 0.075 0.000 1.036 5 V CB -1.090 30.818 31.823 0.143 0.000 0.654 5 V HN 0.963 nan 8.190 nan 0.000 0.451 6 R N 0.387 120.939 120.500 0.086 0.000 2.091 6 R HA -0.232 4.108 4.340 0.000 0.000 0.238 6 R C 1.902 178.165 176.300 -0.062 0.000 1.136 6 R CA 2.467 58.544 56.100 -0.039 0.000 0.959 6 R CB -0.404 29.847 30.300 -0.081 0.000 0.856 6 R HN 0.522 nan 8.270 nan 0.000 0.437 7 D N 0.167 120.525 120.400 -0.071 0.000 2.144 7 D HA -0.053 4.587 4.640 0.000 0.000 0.200 7 D C 1.758 177.991 176.300 -0.112 0.000 0.978 7 D CA 1.418 55.361 54.000 -0.096 0.000 0.833 7 D CB -0.089 40.633 40.800 -0.130 0.000 0.961 7 D HN 0.414 nan 8.370 nan 0.000 0.470 8 A N 0.433 123.160 122.820 -0.154 0.000 1.902 8 A HA -0.129 4.191 4.320 0.000 0.000 0.217 8 A C 2.215 179.819 177.584 0.034 0.000 1.181 8 A CA 0.913 52.882 52.037 -0.114 0.000 0.623 8 A CB -0.720 18.209 19.000 -0.118 0.000 0.818 8 A HN 0.188 nan 8.150 nan 0.000 0.443 9 I N 0.025 120.615 120.570 0.032 0.000 2.226 9 I HA -0.259 3.911 4.170 0.000 0.000 0.245 9 I C 2.519 178.657 176.117 0.035 0.000 1.100 9 I CA 1.399 62.732 61.300 0.054 0.000 1.374 9 I CB -0.459 37.576 38.000 0.058 0.000 1.057 9 I HN 0.465 nan 8.210 nan 0.000 0.413 10 N N 0.967 119.673 118.700 0.009 0.000 2.104 10 N HA -0.233 4.507 4.740 0.000 0.000 0.190 10 N C 1.876 177.411 175.510 0.042 0.000 1.024 10 N CA 1.653 54.713 53.050 0.016 0.000 0.853 10 N CB 0.008 38.494 38.487 -0.002 0.000 1.008 10 N HN 0.482 nan 8.380 nan 0.000 0.424 11 Q N 0.076 119.904 119.800 0.045 0.000 2.084 11 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 11 Q C 1.192 177.248 176.000 0.094 0.000 0.978 11 Q CA 1.022 56.870 55.803 0.076 0.000 0.844 11 Q CB -0.380 28.417 28.738 0.099 0.000 0.898 11 Q HN 0.319 nan 8.270 nan 0.000 0.426 15 E N 0.590 120.837 120.200 0.079 0.000 2.150 15 E HA -0.103 4.247 4.350 0.000 0.000 0.193 15 E C 1.224 177.845 176.600 0.035 0.000 0.985 15 E CA 0.957 57.399 56.400 0.071 0.000 0.814 15 E CB 0.141 29.885 29.700 0.073 0.000 0.752 15 E HN 0.316 nan 8.360 nan 0.000 0.466 16 E N 0.638 120.839 120.200 0.002 0.000 2.158 16 E HA -0.071 4.279 4.350 0.000 0.000 0.191 16 E C 2.215 178.774 176.600 -0.067 0.000 0.982 16 E CA 0.437 56.820 56.400 -0.029 0.000 0.823 16 E CB -0.048 29.626 29.700 -0.043 0.000 0.766 16 E HN 0.302 nan 8.360 nan 0.000 0.468 17 L N 0.688 121.833 121.223 -0.129 0.000 2.056 17 L HA -0.171 4.169 4.340 0.000 0.000 0.207 17 L C 2.594 179.361 176.870 -0.172 0.000 1.078 17 L CA 1.352 56.019 54.840 -0.289 0.000 0.749 17 L CB -0.233 41.403 42.059 -0.705 0.000 0.901 17 L HN 0.127 nan 8.230 nan 0.000 0.433 18 E N 0.315 120.520 120.200 0.008 0.000 2.107 18 E HA -0.248 4.102 4.350 0.000 0.000 0.191 18 E C 2.351 178.989 176.600 0.064 0.000 0.982 18 E CA 0.776 57.258 56.400 0.136 0.000 0.809 18 E CB 0.071 29.883 29.700 0.185 0.000 0.756 18 E HN 0.251 nan 8.360 nan 0.000 0.459 19 R N 0.072 120.590 120.500 0.031 0.000 2.092 19 R HA -0.092 4.248 4.340 0.000 0.000 0.231 19 R C -0.148 176.157 176.300 0.008 0.000 1.119 19 R CA 1.460 57.571 56.100 0.018 0.000 0.970 19 R CB 0.219 30.525 30.300 0.010 0.000 0.864 19 R HN 0.047 nan 8.270 nan 0.000 0.440 20 D N 0.249 120.645 120.400 -0.007 0.000 2.686 20 D HA -0.023 4.617 4.640 0.000 0.000 0.249 20 D C 0.119 176.414 176.300 -0.009 0.000 1.260 20 D CA -0.299 53.697 54.000 -0.007 0.000 0.910 20 D CB 1.604 42.395 40.800 -0.014 0.000 1.323 20 D HN 0.220 nan 8.370 nan 0.000 0.561 21 E N 3.324 123.528 120.200 0.006 0.000 2.516 21 E HA -0.113 4.237 4.350 0.000 0.000 0.199 21 E C 0.306 176.920 176.600 0.023 0.000 1.069 21 E CA 0.493 56.900 56.400 0.011 0.000 0.876 21 E CB 0.149 29.861 29.700 0.020 0.000 0.843 21 E HN 0.253 nan 8.360 nan 0.000 0.530 22 K N 0.755 121.174 120.400 0.032 0.000 2.426 22 K HA 0.170 4.490 4.320 0.000 0.000 0.193 22 K C 0.346 177.027 176.600 0.135 0.000 1.028 22 K CA -0.022 56.307 56.287 0.071 0.000 1.047 22 K CB 0.552 33.081 32.500 0.049 0.000 0.821 22 K HN 0.029 nan 8.250 nan 0.000 0.513 23 V N 3.102 123.053 119.914 0.061 0.000 2.583 23 V HA 0.245 4.365 4.120 0.000 0.000 0.287 23 V C -0.164 175.986 176.094 0.094 0.000 1.051 23 V CA -0.412 61.895 62.300 0.012 0.000 1.010 23 V CB 0.099 31.875 31.823 -0.079 0.000 0.988 23 V HN 0.187 nan 8.190 nan 0.000 0.478 24 F N 4.173 124.055 119.950 -0.113 0.000 2.668 24 F HA 0.818 5.345 4.527 0.000 0.000 0.309 24 F C -1.530 174.208 175.800 -0.104 0.000 1.117 24 F CA -1.564 56.371 58.000 -0.109 0.000 0.951 24 F CB 1.599 40.554 39.000 -0.074 0.000 1.323 24 F HN 0.359 nan 8.300 nan 0.000 0.451 25 L N 4.345 125.566 121.223 -0.003 0.000 2.329 25 L HA 0.852 5.192 4.340 0.000 0.000 0.279 25 L C -1.265 175.604 176.870 -0.001 0.000 1.014 25 L CA -0.890 53.887 54.840 -0.106 0.000 0.814 25 L CB 1.703 43.728 42.059 -0.056 0.000 1.257 25 L HN 0.885 nan 8.230 nan 0.000 0.424 26 L N 2.600 123.750 121.223 -0.121 0.000 2.434 26 L HA 1.153 5.493 4.340 0.000 0.000 0.260 26 L C -0.396 176.278 176.870 -0.326 0.000 0.983 26 L CA -0.248 54.513 54.840 -0.132 0.000 0.820 26 L CB 2.029 44.072 42.059 -0.026 0.000 1.361 26 L HN 0.831 nan 8.230 nan 0.000 0.410 27 G N 1.005 109.531 108.800 -0.457 0.000 2.320 27 G HA2 0.190 4.150 3.960 0.000 0.000 0.297 27 G HA3 0.190 4.150 3.960 0.000 0.000 0.297 27 G C -1.885 172.770 174.900 -0.408 0.000 1.344 27 G CA -0.950 43.782 45.100 -0.612 0.000 0.851 27 G HN 0.770 nan 8.290 nan 0.000 0.567 28 E N 1.272 121.312 120.200 -0.267 0.000 2.290 28 E HA 0.398 4.748 4.350 0.000 0.000 0.277 28 E C -0.174 176.354 176.600 -0.120 0.000 1.035 28 E CA -0.028 56.287 56.400 -0.142 0.000 0.873 28 E CB 0.617 30.299 29.700 -0.029 0.000 1.029 28 E HN 0.438 nan 8.360 nan 0.000 0.419 29 E N 0.736 120.848 120.200 -0.147 0.000 2.722 29 E HA -0.208 4.142 4.350 0.000 0.000 0.265 29 E C 0.854 177.450 176.600 -0.006 0.000 1.081 29 E CA 0.980 57.304 56.400 -0.126 0.000 0.781 29 E CB -2.270 27.248 29.700 -0.303 0.000 1.372 29 E HN 0.503 nan 8.360 nan 0.000 0.423 30 V N -3.801 116.089 119.914 -0.039 0.000 2.951 30 V HA 0.261 4.381 4.120 0.000 0.000 0.255 30 V C 1.785 177.895 176.094 0.028 0.000 1.088 30 V CA 1.381 63.683 62.300 0.004 0.000 1.109 30 V CB 0.039 31.847 31.823 -0.024 0.000 0.724 30 V HN 0.337 nan 8.190 nan 0.000 0.471 31 A N 0.621 123.417 122.820 -0.041 0.000 2.712 31 A HA 0.103 4.423 4.320 0.000 0.000 0.211 31 A C 2.067 179.514 177.584 -0.229 0.000 1.877 31 A CA 0.949 52.924 52.037 -0.103 0.000 0.686 31 A CB -0.677 18.126 19.000 -0.328 0.000 1.308 31 A HN 0.428 nan 8.150 nan 0.000 0.498 32 Q N -1.746 117.681 119.800 -0.622 0.000 2.234 32 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 32 Q C 1.665 177.565 176.000 -0.168 0.000 0.980 32 Q CA 1.787 57.227 55.803 -0.606 0.000 0.869 32 Q CB -0.252 28.061 28.738 -0.709 0.000 0.912 32 Q HN 0.724 nan 8.270 nan 0.000 0.436 33 Y N 0.917 121.097 120.300 -0.200 0.000 2.544 33 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 33 Y C -0.142 175.721 175.900 -0.063 0.000 1.141 33 Y CA 1.095 59.126 58.100 -0.115 0.000 1.299 33 Y CB 0.371 38.765 38.460 -0.110 0.000 1.030 33 Y HN 0.173 nan 8.280 nan 0.000 0.543 34 D N -0.833 119.583 120.400 0.026 0.000 3.077 34 D HA -0.136 4.504 4.640 0.000 0.000 0.212 34 D C 0.267 176.595 176.300 0.048 0.000 1.125 34 D CA 1.443 55.456 54.000 0.023 0.000 0.970 34 D CB -1.356 39.417 40.800 -0.045 0.000 1.110 34 D HN 0.683 nan 8.370 nan 0.000 0.419 35 G N -1.415 107.461 108.800 0.127 0.000 3.067 35 G HA2 0.298 4.258 3.960 0.000 0.000 0.686 35 G HA3 0.298 4.258 3.960 0.000 0.000 0.686 35 G C 0.829 175.839 174.900 0.184 0.000 1.119 35 G CA 0.013 45.189 45.100 0.127 0.000 0.790 35 G HN 0.794 nan 8.290 nan 0.000 0.605 36 A N 1.417 124.308 122.820 0.119 0.000 1.940 36 A HA 0.086 4.406 4.320 0.000 0.000 0.219 36 A C 1.532 178.957 177.584 -0.265 0.000 1.176 36 A CA 2.534 54.544 52.037 -0.045 0.000 0.631 36 A CB -0.215 18.682 19.000 -0.172 0.000 0.814 36 A HN 1.317 nan 8.150 nan 0.000 0.446 37 Y N -1.830 118.539 120.300 0.115 0.000 2.660 37 Y HA 0.265 4.815 4.550 0.000 0.000 0.254 37 Y C 0.527 176.391 175.900 -0.060 0.000 1.176 37 Y CA -0.524 57.613 58.100 0.060 0.000 1.195 37 Y CB 0.829 39.347 38.460 0.097 0.000 1.190 37 Y HN 0.159 nan 8.280 nan 0.000 0.535 38 K N -1.374 119.056 120.400 0.050 0.000 3.341 38 K HA -0.195 4.125 4.320 0.000 0.000 0.305 38 K C 1.051 177.621 176.600 -0.051 0.000 1.270 38 K CA 0.852 57.136 56.287 -0.006 0.000 0.897 38 K CB -2.130 30.362 32.500 -0.013 0.000 1.264 38 K HN 0.318 nan 8.250 nan 0.000 0.468 39 V N 0.644 120.502 119.914 -0.094 0.000 2.515 39 V HA -0.164 3.956 4.120 0.000 0.000 0.250 39 V C 1.873 177.940 176.094 -0.044 0.000 1.058 39 V CA 2.288 64.503 62.300 -0.141 0.000 1.064 39 V CB -0.237 31.454 31.823 -0.220 0.000 0.675 39 V HN 0.556 nan 8.190 nan 0.000 0.461 40 S N -0.400 115.299 115.700 -0.000 0.000 2.583 40 S HA 0.165 4.635 4.470 0.000 0.000 0.239 40 S C 0.773 175.409 174.600 0.060 0.000 0.966 40 S CA -0.453 57.769 58.200 0.036 0.000 0.973 40 S CB -0.372 62.858 63.200 0.049 0.000 0.794 40 S HN 0.528 nan 8.310 nan 0.000 0.463 41 R N 1.031 121.552 120.500 0.034 0.000 2.538 41 R HA 0.280 4.620 4.340 0.000 0.000 0.282 41 R C 1.415 177.751 176.300 0.061 0.000 1.009 41 R CA 1.510 57.633 56.100 0.038 0.000 1.063 41 R CB -0.400 29.903 30.300 0.005 0.000 0.945 41 R HN 0.602 nan 8.270 nan 0.000 0.414 42 G N 3.369 112.221 108.800 0.086 0.000 2.267 42 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 42 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 42 G C 0.537 175.502 174.900 0.108 0.000 0.998 42 G CA 0.275 45.423 45.100 0.080 0.000 0.620 42 G HN 0.521 nan 8.290 nan 0.000 0.529 43 L N -0.743 120.579 121.223 0.164 0.000 2.017 43 L HA 0.143 4.483 4.340 0.000 0.000 0.208 43 L C 2.401 179.441 176.870 0.283 0.000 1.073 43 L CA 2.533 57.522 54.840 0.249 0.000 0.745 43 L CB -1.113 41.080 42.059 0.223 0.000 0.894 43 L HN 0.578 nan 8.230 nan 0.000 0.432 44 W N 0.869 122.227 121.300 0.097 0.000 2.358 44 W HA -0.238 4.422 4.660 -0.000 0.000 0.303 44 W C 2.709 179.257 176.519 0.049 0.000 1.208 44 W CA 2.106 59.499 57.345 0.080 0.000 1.274 44 W CB -0.173 29.316 29.460 0.050 0.000 1.138 44 W HN 0.106 nan 8.180 nan 0.000 0.515 45 K N 0.715 121.070 120.400 -0.075 0.000 2.103 45 K HA -0.264 4.056 4.320 0.000 0.000 0.207 45 K C 2.210 178.604 176.600 -0.343 0.000 1.048 45 K CA 1.953 58.047 56.287 -0.320 0.000 0.930 45 K CB -0.372 32.086 32.500 -0.071 0.000 0.716 45 K HN 0.201 nan 8.250 nan 0.000 0.444 46 K N -1.054 119.194 120.400 -0.253 0.000 2.166 46 K HA -0.060 4.260 4.320 0.000 0.000 0.201 46 K C 1.202 177.509 176.600 -0.489 0.000 1.052 46 K CA 0.735 56.790 56.287 -0.388 0.000 0.969 46 K CB 0.163 32.382 32.500 -0.469 0.000 0.761 46 K HN 0.132 nan 8.250 nan 0.000 0.459 47 Y N -0.153 120.067 120.300 -0.132 0.000 2.507 47 Y HA 0.285 4.835 4.550 0.000 0.000 0.263 47 Y C 0.915 176.734 175.900 -0.135 0.000 1.093 47 Y CA 0.452 58.495 58.100 -0.096 0.000 1.285 47 Y CB 1.129 39.577 38.460 -0.021 0.000 1.115 47 Y HN 0.269 nan 8.280 nan 0.000 0.533 48 G N 0.375 109.085 108.800 -0.150 0.000 2.712 48 G HA2 -0.225 3.735 3.960 0.000 0.000 0.683 48 G HA3 -0.225 3.735 3.960 0.000 0.000 0.683 48 G C -0.138 174.813 174.900 0.085 0.000 1.320 48 G CA -0.222 44.757 45.100 -0.202 0.000 0.847 48 G HN 0.123 nan 8.290 nan 0.000 0.553 49 D N -0.235 120.283 120.400 0.196 0.000 2.263 49 D HA -0.075 4.565 4.640 0.000 0.000 0.208 49 D C 2.101 178.492 176.300 0.151 0.000 0.971 49 D CA 1.405 55.587 54.000 0.303 0.000 0.867 49 D CB 0.138 41.092 40.800 0.256 0.000 0.929 49 D HN 0.545 nan 8.370 nan 0.000 0.492 50 K N 0.531 120.982 120.400 0.084 0.000 2.137 50 K HA -0.024 4.296 4.320 0.000 0.000 0.202 50 K C 1.764 178.369 176.600 0.008 0.000 1.052 50 K CA 0.456 56.751 56.287 0.013 0.000 0.961 50 K CB 0.395 32.889 32.500 -0.010 0.000 0.741 50 K HN -0.125 nan 8.250 nan 0.000 0.452 51 R N 0.184 120.733 120.500 0.081 0.000 2.223 51 R HA 0.165 4.505 4.340 0.000 0.000 0.198 51 R C 0.244 176.646 176.300 0.169 0.000 0.984 51 R CA 0.320 56.486 56.100 0.109 0.000 1.018 51 R CB 0.494 30.835 30.300 0.069 0.000 0.945 51 R HN 0.148 nan 8.270 nan 0.000 0.479 52 I N 2.416 123.110 120.570 0.206 0.000 2.466 52 I HA 0.363 4.533 4.170 0.000 0.000 0.279 52 I C -0.396 175.842 176.117 0.201 0.000 1.033 52 I CA -1.030 60.404 61.300 0.223 0.000 1.123 52 I CB 1.164 39.356 38.000 0.320 0.000 1.237 52 I HN -0.133 nan 8.210 nan 0.000 0.460 53 I N 4.521 125.163 120.570 0.120 0.000 2.330 53 I HA 0.290 4.460 4.170 0.000 0.000 0.289 53 I C 0.071 176.162 176.117 -0.043 0.000 1.001 53 I CA -0.581 60.749 61.300 0.049 0.000 1.193 53 I CB 1.333 39.367 38.000 0.057 0.000 1.345 53 I HN 0.318 nan 8.210 nan 0.000 0.461 54 D N 4.922 125.276 120.400 -0.077 0.000 2.350 54 D HA 0.248 4.888 4.640 0.000 0.000 0.249 54 D C 0.268 176.493 176.300 -0.125 0.000 1.119 54 D CA 0.348 54.271 54.000 -0.128 0.000 0.886 54 D CB 1.588 42.300 40.800 -0.146 0.000 1.195 54 D HN 0.598 nan 8.370 nan 0.000 0.437 55 T N -0.885 113.562 114.554 -0.178 0.000 2.924 55 T HA 0.685 5.035 4.350 0.000 0.000 0.291 55 T C -2.536 172.132 174.700 -0.052 0.000 1.045 55 T CA -1.655 60.364 62.100 -0.135 0.000 1.015 55 T CB 2.150 70.827 68.868 -0.319 0.000 1.103 55 T HN 0.066 nan 8.240 nan 0.000 0.496 56 P HA 0.397 nan 4.420 nan 0.000 0.279 56 P C -0.192 177.182 177.300 0.124 0.000 1.282 56 P CA -0.780 62.347 63.100 0.046 0.000 0.788 56 P CB 0.600 32.329 31.700 0.048 0.000 1.139 57 I N 0.619 121.235 120.570 0.077 0.000 2.352 57 I HA 0.038 4.208 4.170 0.000 0.000 0.303 57 I C 0.053 176.225 176.117 0.091 0.000 1.194 57 I CA 0.645 62.000 61.300 0.092 0.000 1.518 57 I CB -0.918 37.077 38.000 -0.008 0.000 1.489 57 I HN 0.102 nan 8.210 nan 0.000 0.702 58 S N 3.318 119.124 115.700 0.177 0.000 2.359 58 S HA 0.257 4.727 4.470 0.000 0.000 0.148 58 S C 0.016 174.468 174.600 -0.246 0.000 1.610 58 S CA -0.782 57.437 58.200 0.031 0.000 1.274 58 S CB 0.224 63.477 63.200 0.088 0.000 1.380 58 S HN 0.449 nan 8.310 nan 0.000 0.380 62 F N 2.541 122.548 119.950 0.095 0.000 2.451 62 F HA 0.541 5.068 4.527 0.000 0.000 0.299 62 F C 2.294 178.166 175.800 0.120 0.000 1.101 62 F CA 1.006 59.063 58.000 0.095 0.000 1.436 62 F CB -0.694 38.349 39.000 0.072 0.000 1.074 62 F HN 0.287 nan 8.300 nan 0.000 0.553 63 A N 1.436 124.314 122.820 0.098 0.000 1.897 63 A HA 0.159 4.479 4.320 0.000 0.000 0.215 63 A C 2.502 180.235 177.584 0.249 0.000 1.181 63 A CA 1.266 53.459 52.037 0.259 0.000 0.620 63 A CB -1.602 17.529 19.000 0.218 0.000 0.821 63 A HN 0.479 nan 8.150 nan 0.000 0.443 64 G N -0.178 108.714 108.800 0.153 0.000 2.408 64 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 64 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 64 G C 1.511 176.502 174.900 0.150 0.000 1.150 64 G CA 0.998 46.180 45.100 0.138 0.000 0.776 64 G HN 0.446 nan 8.290 nan 0.000 0.542 65 I N 1.169 121.841 120.570 0.170 0.000 2.252 65 I HA -0.156 4.014 4.170 0.000 0.000 0.245 65 I C 3.250 179.482 176.117 0.192 0.000 1.102 65 I CA 0.872 62.274 61.300 0.170 0.000 1.385 65 I CB -0.096 38.018 38.000 0.190 0.000 1.064 65 I HN 0.255 nan 8.210 nan 0.000 0.414 66 A N 0.316 123.266 122.820 0.217 0.000 1.902 66 A HA -0.156 4.164 4.320 0.000 0.000 0.217 66 A C 2.383 180.036 177.584 0.115 0.000 1.181 66 A CA 1.711 53.846 52.037 0.164 0.000 0.623 66 A CB -0.924 18.140 19.000 0.107 0.000 0.818 66 A HN 0.242 nan 8.150 nan 0.000 0.443 67 V N -0.007 119.998 119.914 0.152 0.000 2.343 67 V HA -0.179 3.941 4.120 0.000 0.000 0.247 67 V C 2.822 178.983 176.094 0.111 0.000 1.051 67 V CA 1.914 64.296 62.300 0.137 0.000 1.036 67 V CB -1.536 30.400 31.823 0.189 0.000 0.654 67 V HN 0.613 nan 8.190 nan 0.000 0.451 68 G N -0.202 108.668 108.800 0.118 0.000 2.446 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 68 G C 1.784 176.743 174.900 0.099 0.000 1.168 68 G CA 1.125 46.284 45.100 0.099 0.000 0.771 68 G HN 0.615 nan 8.290 nan 0.000 0.551 69 A N 0.944 123.843 122.820 0.131 0.000 1.940 69 A HA 0.422 4.742 4.320 0.000 0.000 0.219 69 A C 2.009 179.674 177.584 0.134 0.000 1.176 69 A CA 1.691 53.823 52.037 0.158 0.000 0.631 69 A CB -0.753 18.434 19.000 0.312 0.000 0.814 69 A HN 0.953 nan 8.150 nan 0.000 0.446 73 G N -1.186 107.642 108.800 0.048 0.000 2.201 73 G HA2 -0.045 3.915 3.960 0.000 0.000 0.212 73 G HA3 -0.045 3.915 3.960 0.000 0.000 0.212 73 G C -0.070 174.860 174.900 0.050 0.000 0.994 73 G CA 0.201 45.325 45.100 0.041 0.000 0.644 73 G HN 0.696 nan 8.290 nan 0.000 0.508 74 L N 0.395 121.669 121.223 0.085 0.000 2.469 74 L HA 0.697 5.037 4.340 0.000 0.000 0.253 74 L C 1.177 178.100 176.870 0.089 0.000 1.143 74 L CA -0.381 54.543 54.840 0.140 0.000 0.804 74 L CB 0.634 42.867 42.059 0.291 0.000 1.214 74 L HN 0.201 nan 8.230 nan 0.000 0.476 75 R N 1.697 122.238 120.500 0.067 0.000 2.587 75 R HA 0.293 4.633 4.340 0.000 0.000 0.283 75 R C -2.401 173.721 176.300 -0.295 0.000 1.472 75 R CA -1.453 54.595 56.100 -0.088 0.000 1.578 75 R CB 0.683 30.939 30.300 -0.073 0.000 1.130 75 R HN 0.404 nan 8.270 nan 0.000 0.602 76 P HA 0.145 nan 4.420 nan 0.000 0.275 76 P C -0.308 176.593 177.300 -0.665 0.000 1.227 76 P CA -0.047 62.434 63.100 -1.033 0.000 0.781 76 P CB 1.325 32.477 31.700 -0.913 0.000 0.906 77 I N 2.794 122.974 120.570 -0.649 0.000 2.359 77 I HA 0.188 4.358 4.170 0.000 0.000 0.284 77 I C 0.429 176.310 176.117 -0.392 0.000 1.018 77 I CA -0.724 60.323 61.300 -0.421 0.000 1.173 77 I CB 1.085 38.910 38.000 -0.292 0.000 1.326 77 I HN 0.299 nan 8.210 nan 0.000 0.462 78 C N 7.040 126.105 119.300 -0.391 0.000 2.281 78 C HA 0.290 4.750 4.460 0.000 0.000 0.336 78 C C 0.392 175.186 174.990 -0.328 0.000 1.217 78 C CA -0.261 58.572 59.018 -0.308 0.000 1.730 78 C CB -0.227 27.388 27.740 -0.208 0.000 2.338 78 C HN 0.792 nan 8.230 nan 0.000 0.521 79 E N 4.663 124.691 120.200 -0.287 0.000 2.197 79 E HA 0.492 4.842 4.350 0.000 0.000 0.281 79 E C -1.039 175.449 176.600 -0.188 0.000 0.995 79 E CA -0.356 55.919 56.400 -0.208 0.000 0.808 79 E CB 0.719 30.372 29.700 -0.079 0.000 1.093 79 E HN 0.646 nan 8.360 nan 0.000 0.394 83 F N 1.492 121.329 119.950 -0.188 0.000 2.604 83 F HA 0.109 4.636 4.527 0.000 0.000 0.298 83 F C 2.343 177.759 175.800 -0.640 0.000 1.131 83 F CA 0.505 58.304 58.000 -0.335 0.000 1.457 83 F CB -0.178 38.710 39.000 -0.186 0.000 1.095 83 F HN 0.572 nan 8.300 nan 0.000 0.574 84 N N -0.001 118.505 118.700 -0.323 0.000 2.223 84 N HA -0.179 4.561 4.740 0.000 0.000 0.185 84 N C 1.389 176.746 175.510 -0.255 0.000 1.016 84 N CA 1.248 54.174 53.050 -0.207 0.000 0.863 84 N CB -0.428 37.855 38.487 -0.340 0.000 0.983 84 N HN 0.239 nan 8.380 nan 0.000 0.429 85 F N 1.270 121.078 119.950 -0.236 0.000 2.811 85 F HA 0.116 4.643 4.527 0.000 0.000 0.301 85 F C 1.795 177.287 175.800 -0.513 0.000 1.151 85 F CA -0.730 57.110 58.000 -0.266 0.000 1.412 85 F CB -1.090 37.829 39.000 -0.136 0.000 1.113 85 F HN -0.148 nan 8.300 nan 0.000 0.579 89 A N 0.342 123.064 122.820 -0.163 0.000 2.571 89 A HA 0.329 4.649 4.320 0.000 0.000 0.274 89 A C 1.206 178.734 177.584 -0.094 0.000 1.196 89 A CA -0.291 51.676 52.037 -0.117 0.000 0.957 89 A CB -0.059 18.884 19.000 -0.095 0.000 1.150 89 A HN 0.328 nan 8.150 nan 0.000 0.539 90 I N -0.127 120.387 120.570 -0.093 0.000 2.567 90 I HA -0.239 3.931 4.170 0.000 0.000 0.257 90 I C 1.876 177.981 176.117 -0.020 0.000 1.184 90 I CA 2.060 63.339 61.300 -0.036 0.000 1.451 90 I CB 0.086 38.065 38.000 -0.035 0.000 1.089 90 I HN 0.515 nan 8.210 nan 0.000 0.441 91 D N -0.190 120.194 120.400 -0.027 0.000 2.117 91 D HA -0.246 4.394 4.640 0.000 0.000 0.198 91 D C 2.137 178.446 176.300 0.014 0.000 0.982 91 D CA 1.194 55.187 54.000 -0.012 0.000 0.828 91 D CB 0.113 40.905 40.800 -0.013 0.000 0.967 91 D HN 0.259 nan 8.370 nan 0.000 0.464 92 Q N -0.068 119.743 119.800 0.019 0.000 2.119 92 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 92 Q C 2.466 178.512 176.000 0.076 0.000 0.972 92 Q CA 0.739 56.577 55.803 0.059 0.000 0.847 92 Q CB -0.198 28.587 28.738 0.078 0.000 0.903 92 Q HN 0.341 nan 8.270 nan 0.000 0.433 93 V N 0.808 120.723 119.914 0.001 0.000 2.379 93 V HA -0.194 3.926 4.120 0.000 0.000 0.245 93 V C 2.192 178.345 176.094 0.099 0.000 1.044 93 V CA 1.158 63.437 62.300 -0.035 0.000 1.036 93 V CB -0.313 31.393 31.823 -0.194 0.000 0.664 93 V HN 0.226 nan 8.190 nan 0.000 0.453 94 I N 0.130 120.749 120.570 0.083 0.000 2.429 94 I HA 0.001 4.171 4.170 0.000 0.000 0.247 94 I C 2.063 178.217 176.117 0.061 0.000 1.099 94 I CA 1.194 62.540 61.300 0.077 0.000 1.422 94 I CB -1.250 36.770 38.000 0.033 0.000 1.112 94 I HN 0.312 nan 8.210 nan 0.000 0.430 95 N N 0.380 119.109 118.700 0.047 0.000 2.395 95 N HA -0.005 4.735 4.740 0.000 0.000 0.175 95 N C 1.834 177.385 175.510 0.068 0.000 1.029 95 N CA 0.770 53.847 53.050 0.046 0.000 0.897 95 N CB 0.257 38.759 38.487 0.026 0.000 0.991 95 N HN 0.142 nan 8.380 nan 0.000 0.441 96 S N -0.362 115.389 115.700 0.085 0.000 2.483 96 S HA 0.287 4.757 4.470 0.000 0.000 0.221 96 S C 1.675 176.353 174.600 0.131 0.000 1.030 96 S CA 0.349 58.609 58.200 0.101 0.000 0.925 96 S CB 0.614 63.875 63.200 0.102 0.000 0.795 96 S HN 0.407 nan 8.310 nan 0.000 0.511 97 A N 1.421 124.336 122.820 0.159 0.000 1.944 97 A HA 0.660 4.981 4.320 0.000 0.000 0.209 97 A C 2.193 179.878 177.584 0.170 0.000 1.328 97 A CA 0.803 52.954 52.037 0.191 0.000 0.693 97 A CB -1.236 17.947 19.000 0.304 0.000 0.994 97 A HN 0.388 nan 8.150 nan 0.000 0.485 98 A N 0.408 123.326 122.820 0.163 0.000 1.908 98 A HA -0.174 4.146 4.320 0.000 0.000 0.218 98 A C 1.988 179.647 177.584 0.124 0.000 1.181 98 A CA 2.018 54.137 52.037 0.137 0.000 0.627 98 A CB -0.443 18.629 19.000 0.120 0.000 0.818 98 A HN 0.518 nan 8.150 nan 0.000 0.445 99 K N -1.176 119.293 120.400 0.115 0.000 2.379 99 K HA 0.070 4.390 4.320 0.000 0.000 0.194 99 K C 1.721 178.423 176.600 0.171 0.000 1.031 99 K CA 0.787 57.148 56.287 0.122 0.000 1.037 99 K CB -0.003 32.545 32.500 0.079 0.000 0.824 99 K HN 0.378 nan 8.250 nan 0.000 0.516 100 T N 0.893 115.544 114.554 0.162 0.000 2.684 100 T HA -0.221 4.129 4.350 0.000 0.000 0.267 100 T C 1.417 176.231 174.700 0.190 0.000 1.036 100 T CA 1.348 63.542 62.100 0.157 0.000 1.148 100 T CB -0.370 68.584 68.868 0.144 0.000 0.863 100 T HN 0.238 nan 8.240 nan 0.000 0.436 101 Y N 0.717 121.075 120.300 0.097 0.000 2.165 101 Y HA -0.032 4.518 4.550 0.000 0.000 0.286 101 Y C 1.206 177.167 175.900 0.102 0.000 1.155 101 Y CA 0.316 58.467 58.100 0.085 0.000 1.164 101 Y CB -0.538 37.971 38.460 0.082 0.000 0.978 101 Y HN 0.275 nan 8.280 nan 0.000 0.513 105 G N 1.193 109.829 108.800 -0.273 0.000 2.176 105 G HA2 0.255 4.215 3.960 0.000 0.000 0.252 105 G HA3 0.255 4.215 3.960 0.000 0.000 0.252 105 G C 1.515 176.178 174.900 -0.395 0.000 1.024 105 G CA 0.775 45.682 45.100 -0.321 0.000 0.755 105 G HN 2.172 nan 8.290 nan 0.000 0.507 106 G N -1.966 106.444 108.800 -0.651 0.000 2.141 106 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 106 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 106 G C 0.951 175.543 174.900 -0.512 0.000 0.982 106 G CA 0.751 45.211 45.100 -1.067 0.000 0.662 106 G HN 1.003 nan 8.290 nan 0.000 0.527 107 L N -0.609 120.455 121.223 -0.266 0.000 2.354 107 L HA 0.301 4.641 4.340 0.000 0.000 0.212 107 L C 1.305 178.208 176.870 0.054 0.000 1.091 107 L CA 1.645 56.448 54.840 -0.061 0.000 0.828 107 L CB 0.045 42.072 42.059 -0.054 0.000 0.973 107 L HN 0.481 nan 8.230 nan 0.000 0.461 108 Q N 1.602 121.456 119.800 0.090 0.000 2.454 108 Q HA 0.326 4.666 4.340 0.000 0.000 0.255 108 Q C -2.467 173.725 176.000 0.321 0.000 1.034 108 Q CA -2.057 53.849 55.803 0.172 0.000 0.736 108 Q CB 1.585 30.385 28.738 0.104 0.000 1.210 108 Q HN -0.006 nan 8.270 nan 0.000 0.500 109 P HA 0.171 nan 4.420 nan 0.000 0.276 109 P C -0.826 176.517 177.300 0.071 0.000 1.244 109 P CA -0.412 62.767 63.100 0.132 0.000 0.801 109 P CB 1.461 33.146 31.700 -0.026 0.000 1.006 110 V N 2.776 122.703 119.914 0.021 0.000 2.383 110 V HA 0.201 4.321 4.120 0.000 0.000 0.264 110 V C -2.172 173.903 176.094 -0.031 0.000 1.001 110 V CA -1.531 60.783 62.300 0.024 0.000 0.828 110 V CB 1.216 33.082 31.823 0.072 0.000 1.069 110 V HN 0.518 nan 8.190 nan 0.000 0.451 111 P HA 0.339 nan 4.420 nan 0.000 0.260 111 P C -0.480 176.737 177.300 -0.138 0.000 1.651 111 P CA 0.381 63.427 63.100 -0.090 0.000 1.139 111 P CB 1.265 32.920 31.700 -0.074 0.000 1.756 112 I N 2.817 123.271 120.570 -0.192 0.000 2.865 112 I HA 0.465 4.635 4.170 0.000 0.000 0.302 112 I C -1.429 174.422 176.117 -0.443 0.000 1.140 112 I CA -1.293 59.794 61.300 -0.356 0.000 1.021 112 I CB 2.757 40.486 38.000 -0.452 0.000 1.233 112 I HN -0.127 nan 8.210 nan 0.000 0.427 113 V N 6.182 125.773 119.914 -0.539 0.000 2.604 113 V HA 0.496 4.616 4.120 0.000 0.000 0.305 113 V C -1.150 174.616 176.094 -0.547 0.000 1.043 113 V CA -0.435 61.618 62.300 -0.412 0.000 0.888 113 V CB 1.733 33.421 31.823 -0.225 0.000 0.995 113 V HN 0.437 nan 8.190 nan 0.000 0.429 114 F N 4.554 124.492 119.950 -0.021 0.000 2.449 114 F HA 0.785 5.312 4.527 0.000 0.000 0.342 114 F C 0.406 176.302 175.800 0.160 0.000 1.127 114 F CA -0.672 57.322 58.000 -0.011 0.000 0.975 114 F CB 1.564 40.641 39.000 0.129 0.000 1.146 114 F HN 0.515 nan 8.300 nan 0.000 0.444 115 R N 1.494 122.135 120.500 0.235 0.000 2.836 115 R HA 1.016 5.356 4.340 0.000 0.000 0.269 115 R C -0.713 175.762 176.300 0.292 0.000 1.010 115 R CA -1.401 54.903 56.100 0.341 0.000 0.930 115 R CB 2.357 32.766 30.300 0.182 0.000 1.218 115 R HN 0.849 nan 8.270 nan 0.000 0.473 116 G N 0.546 109.644 108.800 0.496 0.000 2.347 116 G HA2 0.208 4.168 3.960 0.000 0.000 0.303 116 G HA3 0.208 4.168 3.960 0.000 0.000 0.303 116 G C -3.181 172.021 174.900 0.503 0.000 1.481 116 G CA -1.119 44.211 45.100 0.384 0.000 0.914 116 G HN 0.475 nan 8.290 nan 0.000 0.638 117 P HA 0.144 nan 4.420 nan 0.000 0.268 117 P C -0.699 176.735 177.300 0.223 0.000 1.205 117 P CA -0.054 63.113 63.100 0.112 0.000 0.771 117 P CB 1.158 32.780 31.700 -0.130 0.000 0.858 118 N N 1.105 119.866 118.700 0.102 0.000 2.262 118 N HA 0.460 5.200 4.740 0.000 0.000 0.295 118 N C 0.113 175.616 175.510 -0.011 0.000 1.161 118 N CA 0.292 53.407 53.050 0.108 0.000 0.767 118 N CB 2.103 40.599 38.487 0.015 0.000 1.499 118 N HN 0.661 nan 8.380 nan 0.000 0.476 119 G N 0.907 109.685 108.800 -0.036 0.000 2.593 119 G HA2 -0.067 3.893 3.960 0.000 0.000 0.237 119 G HA3 -0.067 3.893 3.960 0.000 0.000 0.237 119 G C -0.325 174.510 174.900 -0.108 0.000 1.312 119 G CA -0.139 44.881 45.100 -0.134 0.000 0.896 119 G HN 0.939 nan 8.290 nan 0.000 0.574 120 A N -0.437 122.313 122.820 -0.117 0.000 2.445 120 A HA 0.733 5.053 4.320 0.000 0.000 0.242 120 A C 0.992 178.548 177.584 -0.046 0.000 1.075 120 A CA 1.715 53.711 52.037 -0.069 0.000 0.777 120 A CB 0.908 19.869 19.000 -0.065 0.000 1.013 120 A HN 2.277 nan 8.150 nan 0.000 0.493 121 S N 0.178 115.874 115.700 -0.006 0.000 3.986 121 S HA 0.762 5.232 4.470 0.000 0.000 0.228 121 S C -0.261 174.354 174.600 0.025 0.000 1.044 121 S CA 0.238 58.442 58.200 0.006 0.000 1.556 121 S CB 0.774 64.001 63.200 0.045 0.000 1.056 121 S HN 1.907 nan 8.310 nan 0.000 0.715 122 A N -0.103 122.747 122.820 0.049 0.000 2.483 122 A HA 0.624 4.944 4.320 0.000 0.000 0.308 122 A C 0.609 178.230 177.584 0.062 0.000 1.291 122 A CA 0.052 52.114 52.037 0.042 0.000 0.774 122 A CB -0.331 18.693 19.000 0.040 0.000 1.134 122 A HN 1.992 nan 8.150 nan 0.000 0.471 123 G N 0.958 109.790 108.800 0.054 0.000 2.147 123 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 123 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 123 G C 0.812 175.860 174.900 0.247 0.000 1.005 123 G CA 0.841 46.008 45.100 0.111 0.000 0.713 123 G HN 1.994 nan 8.290 nan 0.000 0.515 124 V N -3.139 116.872 119.914 0.162 0.000 3.623 124 V HA 0.617 4.738 4.120 0.000 0.000 0.271 124 V C 1.492 177.663 176.094 0.130 0.000 1.248 124 V CA 0.739 63.108 62.300 0.115 0.000 1.156 124 V CB -0.816 31.079 31.823 0.119 0.000 0.870 124 V HN 2.482 nan 8.190 nan 0.000 0.453 125 A N -0.004 122.934 122.820 0.196 0.000 6.702 125 A HA 0.104 4.424 4.320 0.000 0.000 0.279 125 A C 1.595 179.289 177.584 0.184 0.000 2.141 125 A CA 0.871 53.021 52.037 0.190 0.000 0.658 125 A CB -1.928 17.155 19.000 0.138 0.000 1.332 125 A HN 1.915 nan 8.150 nan 0.000 0.388 126 A N -1.037 121.885 122.820 0.170 0.000 1.927 126 A HA -0.223 4.097 4.320 0.000 0.000 0.220 126 A C 1.828 179.523 177.584 0.184 0.000 1.185 126 A CA 2.544 54.684 52.037 0.172 0.000 0.639 126 A CB -0.683 18.407 19.000 0.149 0.000 0.820 126 A HN 0.941 nan 8.150 nan 0.000 0.451 127 Q N -2.005 117.932 119.800 0.227 0.000 2.472 127 Q HA -0.052 4.288 4.340 0.000 0.000 0.208 127 Q C 0.395 176.469 176.000 0.123 0.000 0.958 127 Q CA 0.886 56.812 55.803 0.205 0.000 0.932 127 Q CB 0.055 28.937 28.738 0.240 0.000 1.007 127 Q HN 0.902 nan 8.270 nan 0.000 0.508 128 H N -1.856 117.267 119.070 0.089 0.000 2.785 128 H HA 0.253 4.809 4.556 0.000 0.000 0.268 128 H C 0.409 175.741 175.328 0.007 0.000 1.153 128 H CA -0.119 55.959 56.048 0.049 0.000 1.111 128 H CB 1.070 30.892 29.762 0.100 0.000 1.633 128 H HN -0.016 nan 8.280 nan 0.000 0.576 129 S N -0.487 115.255 115.700 0.071 0.000 2.701 129 S HA 0.064 4.534 4.470 0.000 0.000 0.242 129 S C 0.580 175.062 174.600 -0.198 0.000 1.025 129 S CA -0.413 57.772 58.200 -0.025 0.000 1.016 129 S CB 0.811 64.017 63.200 0.009 0.000 0.977 129 S HN 0.379 nan 8.310 nan 0.000 0.546 130 Q N 1.533 121.167 119.800 -0.277 0.000 2.352 130 Q HA 0.245 4.585 4.340 0.000 0.000 0.260 130 Q C -0.529 175.040 176.000 -0.718 0.000 0.976 130 Q CA -0.052 55.328 55.803 -0.706 0.000 0.881 130 Q CB 0.642 28.866 28.738 -0.856 0.000 1.235 130 Q HN 0.459 nan 8.270 nan 0.000 0.419 131 C N 4.921 123.673 119.300 -0.912 0.000 2.330 131 C HA 0.464 4.924 4.460 0.000 0.000 0.344 131 C C -0.010 174.520 174.990 -0.768 0.000 1.273 131 C CA -0.569 58.104 59.018 -0.575 0.000 1.879 131 C CB -0.705 26.782 27.740 -0.421 0.000 2.376 131 C HN 0.965 nan 8.230 nan 0.000 0.534 132 F N 4.211 124.013 119.950 -0.247 0.000 2.647 132 F HA 0.302 4.829 4.527 0.000 0.000 0.300 132 F C 1.896 177.700 175.800 0.007 0.000 1.106 132 F CA 0.412 58.305 58.000 -0.178 0.000 1.313 132 F CB -0.316 38.679 39.000 -0.009 0.000 1.007 132 F HN 0.780 nan 8.300 nan 0.000 0.536 133 A N 0.664 123.527 122.820 0.071 0.000 1.883 133 A HA -0.146 4.174 4.320 0.000 0.000 0.217 133 A C 2.489 180.140 177.584 0.111 0.000 1.186 133 A CA 2.086 54.160 52.037 0.062 0.000 0.624 133 A CB -1.022 17.954 19.000 -0.040 0.000 0.822 133 A HN 0.332 nan 8.150 nan 0.000 0.444 134 A N -1.866 121.013 122.820 0.099 0.000 1.933 134 A HA -0.116 4.204 4.320 0.000 0.000 0.218 134 A C 1.933 179.696 177.584 0.298 0.000 1.175 134 A CA 1.503 53.642 52.037 0.170 0.000 0.628 134 A CB -0.752 18.347 19.000 0.166 0.000 0.814 134 A HN 0.707 nan 8.150 nan 0.000 0.444 135 W N -0.959 120.349 121.300 0.013 0.000 2.354 135 W HA -0.092 4.568 4.660 0.000 0.000 0.315 135 W C 2.191 178.686 176.519 -0.040 0.000 1.206 135 W CA 1.349 58.662 57.345 -0.053 0.000 1.290 135 W CB -1.264 28.130 29.460 -0.111 0.000 1.152 135 W HN 0.486 nan 8.180 nan 0.000 0.489 136 Y N -0.564 119.939 120.300 0.338 0.000 2.263 136 Y HA 0.021 4.571 4.550 0.000 0.000 0.292 136 Y C 2.621 178.603 175.900 0.137 0.000 1.130 136 Y CA 1.539 59.755 58.100 0.192 0.000 1.179 136 Y CB -1.256 37.283 38.460 0.130 0.000 0.998 136 Y HN -0.067 nan 8.280 nan 0.000 0.532 137 G N -1.869 107.096 108.800 0.274 0.000 2.625 137 G HA2 -0.282 3.678 3.960 0.000 0.000 0.214 137 G HA3 -0.282 3.678 3.960 0.000 0.000 0.214 137 G C 1.233 176.233 174.900 0.167 0.000 1.132 137 G CA 0.898 46.099 45.100 0.168 0.000 0.782 137 G HN 0.469 nan 8.290 nan 0.000 0.538 138 H N -0.617 118.502 119.070 0.082 0.000 2.535 138 H HA 0.147 4.703 4.556 -0.000 0.000 0.273 138 H C 0.496 175.830 175.328 0.011 0.000 0.983 138 H CA -0.189 55.879 56.048 0.034 0.000 1.238 138 H CB -0.108 29.658 29.762 0.006 0.000 1.412 138 H HN 0.186 nan 8.280 nan 0.000 0.562 139 C N 5.139 124.448 119.300 0.013 0.000 2.303 139 C HA 0.322 4.782 4.460 0.000 0.000 0.341 139 C C -2.114 172.855 174.990 -0.036 0.000 1.244 139 C CA -1.659 57.331 59.018 -0.048 0.000 1.765 139 C CB 0.765 28.532 27.740 0.045 0.000 2.379 139 C HN 0.417 nan 8.230 nan 0.000 0.530 140 P HA 0.279 nan 4.420 nan 0.000 0.271 140 P C 0.780 178.061 177.300 -0.031 0.000 1.216 140 P CA 1.129 64.184 63.100 -0.075 0.000 0.776 140 P CB 0.784 32.401 31.700 -0.139 0.000 0.881 141 G N 1.335 110.138 108.800 0.005 0.000 2.194 141 G HA2 -0.188 3.772 3.960 0.000 0.000 0.236 141 G HA3 -0.188 3.772 3.960 0.000 0.000 0.236 141 G C -0.281 174.660 174.900 0.069 0.000 0.987 141 G CA -0.209 44.922 45.100 0.051 0.000 0.635 141 G HN 0.539 nan 8.290 nan 0.000 0.520 142 L N 0.317 121.580 121.223 0.067 0.000 2.330 142 L HA 0.748 5.088 4.340 0.000 0.000 0.271 142 L C -0.204 176.705 176.870 0.064 0.000 1.013 142 L CA -0.995 53.899 54.840 0.089 0.000 0.816 142 L CB 1.714 43.852 42.059 0.133 0.000 1.287 142 L HN 0.030 nan 8.230 nan 0.000 0.435 143 K N 2.036 122.471 120.400 0.058 0.000 2.324 143 K HA 0.621 4.941 4.320 0.000 0.000 0.253 143 K C -1.606 175.015 176.600 0.035 0.000 0.932 143 K CA -0.676 55.631 56.287 0.034 0.000 0.799 143 K CB 2.591 35.098 32.500 0.013 0.000 1.154 143 K HN 0.216 nan 8.250 nan 0.000 0.425 144 V N 3.242 123.170 119.914 0.023 0.000 2.483 144 V HA 0.370 4.490 4.120 0.000 0.000 0.297 144 V C -0.414 175.672 176.094 -0.013 0.000 1.027 144 V CA -0.951 61.352 62.300 0.006 0.000 0.855 144 V CB 1.503 33.345 31.823 0.031 0.000 0.995 144 V HN 0.605 nan 8.190 nan 0.000 0.424 145 V N 1.542 121.445 119.914 -0.017 0.000 2.864 145 V HA 0.922 5.042 4.120 0.000 0.000 0.314 145 V C -0.167 175.926 176.094 -0.001 0.000 1.073 145 V CA -0.549 61.746 62.300 -0.007 0.000 0.956 145 V CB 2.192 34.018 31.823 0.006 0.000 1.023 145 V HN 0.826 nan 8.190 nan 0.000 0.435 146 S N 4.575 120.294 115.700 0.032 0.000 2.383 146 S HA 0.538 5.008 4.470 0.000 0.000 0.196 146 S C -2.502 172.173 174.600 0.124 0.000 1.364 146 S CA -0.956 57.296 58.200 0.087 0.000 1.212 146 S CB 0.986 64.289 63.200 0.173 0.000 1.171 146 S HN 0.924 nan 8.310 nan 0.000 0.456 147 P HA 0.170 nan 4.420 nan 0.000 0.272 147 P C -0.140 177.255 177.300 0.159 0.000 1.223 147 P CA -0.295 62.875 63.100 0.116 0.000 0.784 147 P CB 0.806 32.555 31.700 0.081 0.000 0.923 148 W N 4.593 125.865 121.300 -0.047 0.000 3.203 148 W HA 0.062 4.722 4.660 0.000 0.000 0.255 148 W C 0.403 176.821 176.519 -0.169 0.000 0.959 148 W CA 1.045 58.338 57.345 -0.087 0.000 2.066 148 W CB -0.886 28.522 29.460 -0.087 0.000 1.143 148 W HN 0.367 nan 8.180 nan 0.000 0.595 149 N N 0.094 118.257 118.700 -0.895 0.000 2.566 149 N HA 0.158 4.898 4.740 0.000 0.000 0.299 149 N C 0.811 175.890 175.510 -0.719 0.000 1.277 149 N CA 0.410 52.500 53.050 -1.600 0.000 0.965 149 N CB 0.388 37.272 38.487 -2.673 0.000 1.142 149 N HN 0.009 nan 8.380 nan 0.000 0.596 150 S N -0.234 115.072 115.700 -0.657 0.000 2.359 150 S HA -0.154 4.316 4.470 0.000 0.000 0.224 150 S C 1.417 176.129 174.600 0.187 0.000 1.035 150 S CA 1.295 59.425 58.200 -0.117 0.000 1.018 150 S CB -0.452 62.707 63.200 -0.068 0.000 0.876 150 S HN 0.627 nan 8.310 nan 0.000 0.448 151 E N 0.936 121.223 120.200 0.145 0.000 2.038 151 E HA -0.195 4.155 4.350 0.000 0.000 0.195 151 E C 1.777 178.534 176.600 0.261 0.000 1.000 151 E CA 1.411 57.918 56.400 0.178 0.000 0.803 151 E CB -0.269 29.445 29.700 0.024 0.000 0.750 151 E HN 0.387 nan 8.360 nan 0.000 0.448 152 D N 0.557 121.016 120.400 0.099 0.000 2.103 152 D HA -0.215 4.425 4.640 0.000 0.000 0.190 152 D C 1.913 178.279 176.300 0.111 0.000 0.997 152 D CA 1.606 55.665 54.000 0.099 0.000 0.833 152 D CB -0.584 40.250 40.800 0.057 0.000 0.961 152 D HN 0.205 nan 8.370 nan 0.000 0.447 153 A N 0.882 123.753 122.820 0.086 0.000 1.873 153 A HA -0.294 4.026 4.320 0.000 0.000 0.218 153 A C 2.099 179.771 177.584 0.145 0.000 1.193 153 A CA 2.479 54.578 52.037 0.102 0.000 0.629 153 A CB -0.677 18.372 19.000 0.082 0.000 0.826 153 A HN 0.254 nan 8.150 nan 0.000 0.447 154 K N -1.025 119.516 120.400 0.235 0.000 2.001 154 K HA -0.079 4.241 4.320 0.000 0.000 0.208 154 K C 2.116 178.858 176.600 0.237 0.000 1.048 154 K CA 1.459 57.917 56.287 0.284 0.000 0.932 154 K CB -0.643 32.140 32.500 0.472 0.000 0.715 154 K HN 0.369 nan 8.250 nan 0.000 0.437 155 G N 1.344 110.311 108.800 0.279 0.000 2.440 155 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 155 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 155 G C 1.507 176.339 174.900 -0.113 0.000 1.154 155 G CA 0.879 45.896 45.100 -0.139 0.000 0.767 155 G HN 0.239 nan 8.290 nan 0.000 0.552 156 L N -0.333 120.879 121.223 -0.018 0.000 2.109 156 L HA 0.059 4.399 4.340 0.000 0.000 0.207 156 L C 2.623 179.490 176.870 -0.005 0.000 1.086 156 L CA 0.304 55.133 54.840 -0.018 0.000 0.760 156 L CB -0.252 41.817 42.059 0.017 0.000 0.910 156 L HN 0.219 nan 8.230 nan 0.000 0.437 157 I N 0.058 120.642 120.570 0.024 0.000 2.315 157 I HA -0.249 3.921 4.170 0.000 0.000 0.248 157 I C 2.344 178.456 176.117 -0.008 0.000 1.117 157 I CA 1.657 62.968 61.300 0.018 0.000 1.404 157 I CB -0.208 37.818 38.000 0.043 0.000 1.071 157 I HN 0.079 nan 8.210 nan 0.000 0.419 158 K N -0.278 120.118 120.400 -0.007 0.000 2.097 158 K HA -0.066 4.254 4.320 0.000 0.000 0.205 158 K C 2.194 178.762 176.600 -0.054 0.000 1.050 158 K CA 1.571 57.843 56.287 -0.025 0.000 0.938 158 K CB -0.238 32.255 32.500 -0.012 0.000 0.718 158 K HN 0.242 nan 8.250 nan 0.000 0.442 159 S N 0.830 116.487 115.700 -0.072 0.000 2.383 159 S HA -0.101 4.369 4.470 0.000 0.000 0.227 159 S C 2.094 176.656 174.600 -0.062 0.000 1.026 159 S CA 1.083 59.236 58.200 -0.078 0.000 0.981 159 S CB -0.164 62.980 63.200 -0.094 0.000 0.818 159 S HN 0.420 nan 8.310 nan 0.000 0.472 160 A N 1.713 124.502 122.820 -0.052 0.000 1.858 160 A HA -0.070 4.250 4.320 0.000 0.000 0.216 160 A C 2.046 179.587 177.584 -0.071 0.000 1.190 160 A CA 1.323 53.329 52.037 -0.052 0.000 0.617 160 A CB -0.785 18.194 19.000 -0.036 0.000 0.827 160 A HN 0.484 nan 8.150 nan 0.000 0.443 161 I N -1.191 119.336 120.570 -0.073 0.000 2.286 161 I HA -0.253 3.917 4.170 0.000 0.000 0.248 161 I C 2.661 178.730 176.117 -0.081 0.000 1.115 161 I CA 1.481 62.727 61.300 -0.090 0.000 1.392 161 I CB -0.259 37.692 38.000 -0.083 0.000 1.065 161 I HN 0.231 nan 8.210 nan 0.000 0.418 162 R N 0.346 120.806 120.500 -0.067 0.000 2.236 162 R HA -0.022 4.318 4.340 0.000 0.000 0.208 162 R C 0.824 177.086 176.300 -0.064 0.000 1.036 162 R CA 0.224 56.288 56.100 -0.060 0.000 1.001 162 R CB -0.199 30.069 30.300 -0.053 0.000 0.896 162 R HN 0.299 nan 8.270 nan 0.000 0.464 163 D N 0.213 120.572 120.400 -0.069 0.000 2.399 163 D HA -0.040 4.600 4.640 0.000 0.000 0.241 163 D C -0.286 175.964 176.300 -0.083 0.000 1.133 163 D CA 0.433 54.390 54.000 -0.071 0.000 0.890 163 D CB 0.646 41.407 40.800 -0.065 0.000 1.201 163 D HN 0.146 nan 8.370 nan 0.000 0.432 164 N N 1.928 120.570 118.700 -0.096 0.000 2.276 164 N HA 0.061 4.801 4.740 0.000 0.000 0.212 164 N C -0.596 174.831 175.510 -0.139 0.000 1.127 164 N CA -0.328 52.653 53.050 -0.114 0.000 0.834 164 N CB 0.342 38.753 38.487 -0.128 0.000 1.014 164 N HN 0.289 nan 8.380 nan 0.000 0.491 165 N N 0.609 119.242 118.700 -0.112 0.000 2.405 165 N HA 0.325 5.065 4.740 0.000 0.000 0.285 165 N C -2.930 172.554 175.510 -0.042 0.000 1.262 165 N CA -1.378 51.620 53.050 -0.087 0.000 0.773 165 N CB 1.689 40.123 38.487 -0.088 0.000 1.490 165 N HN -0.127 nan 8.380 nan 0.000 0.486 166 P HA 0.056 nan 4.420 nan 0.000 0.263 166 P C -0.657 176.684 177.300 0.068 0.000 1.195 166 P CA 0.110 63.244 63.100 0.056 0.000 0.762 166 P CB 0.590 32.408 31.700 0.197 0.000 0.799 167 V N 4.882 124.819 119.914 0.037 0.000 2.531 167 V HA 0.227 4.347 4.120 0.000 0.000 0.301 167 V C 0.301 176.461 176.094 0.109 0.000 1.034 167 V CA -0.834 61.493 62.300 0.046 0.000 0.865 167 V CB 2.337 34.154 31.823 -0.009 0.000 0.995 167 V HN 0.243 nan 8.190 nan 0.000 0.424 168 V N 5.524 125.495 119.914 0.095 0.000 2.370 168 V HA 0.388 4.508 4.120 0.000 0.000 0.279 168 V C -0.099 176.006 176.094 0.018 0.000 1.029 168 V CA -0.441 61.904 62.300 0.076 0.000 0.870 168 V CB 1.805 33.512 31.823 -0.193 0.000 0.984 168 V HN 0.632 nan 8.190 nan 0.000 0.451 169 V N 7.195 127.170 119.914 0.102 0.000 2.311 169 V HA 0.375 4.495 4.120 0.000 0.000 0.275 169 V C -0.046 176.083 176.094 0.058 0.000 1.022 169 V CA -0.410 61.934 62.300 0.074 0.000 0.830 169 V CB 1.266 33.155 31.823 0.111 0.000 1.012 169 V HN 0.638 nan 8.190 nan 0.000 0.452 170 L N 5.802 126.976 121.223 -0.081 0.000 2.282 170 L HA 0.445 4.785 4.340 0.000 0.000 0.287 170 L C 0.611 177.489 176.870 0.015 0.000 1.075 170 L CA -0.019 54.733 54.840 -0.147 0.000 0.839 170 L CB 0.303 42.236 42.059 -0.211 0.000 1.219 170 L HN 0.638 nan 8.230 nan 0.000 0.434 171 E N 2.405 122.659 120.200 0.090 0.000 2.330 171 E HA 0.342 4.692 4.350 0.000 0.000 0.256 171 E C -0.654 175.890 176.600 -0.093 0.000 1.146 171 E CA -0.832 55.596 56.400 0.046 0.000 0.945 171 E CB 1.141 30.942 29.700 0.169 0.000 1.182 171 E HN 0.410 nan 8.360 nan 0.000 0.480 172 N N 0.306 118.837 118.700 -0.281 0.000 2.480 172 N HA -0.022 4.718 4.740 0.000 0.000 0.289 172 N C 0.271 175.343 175.510 -0.730 0.000 1.073 172 N CA -0.130 52.708 53.050 -0.353 0.000 0.885 172 N CB 1.164 39.539 38.487 -0.187 0.000 1.421 172 N HN 0.450 nan 8.380 nan 0.000 0.503 173 E N 3.591 123.365 120.200 -0.710 0.000 2.085 173 E HA -0.114 4.236 4.350 0.000 0.000 0.194 173 E C 0.223 176.591 176.600 -0.386 0.000 0.994 173 E CA 1.061 56.997 56.400 -0.773 0.000 0.801 173 E CB 0.095 29.496 29.700 -0.498 0.000 0.743 173 E HN 0.610 nan 8.360 nan 0.000 0.453 177 G N 0.559 109.468 108.800 0.181 0.000 2.985 177 G HA2 0.310 4.270 3.960 0.000 0.000 0.209 177 G HA3 0.310 4.270 3.960 0.000 0.000 0.209 177 G C -0.007 174.906 174.900 0.021 0.000 1.165 177 G CA 0.354 45.506 45.100 0.086 0.000 0.776 177 G HN 0.009 nan 8.290 nan 0.000 0.541 178 V N 3.359 123.285 119.914 0.020 0.000 2.488 178 V HA 0.248 4.368 4.120 0.000 0.000 0.277 178 V C -1.711 174.279 176.094 -0.174 0.000 1.046 178 V CA -1.493 60.745 62.300 -0.104 0.000 0.986 178 V CB 1.593 33.354 31.823 -0.102 0.000 0.989 178 V HN 0.139 nan 8.190 nan 0.000 0.475 179 P HA 0.535 nan 4.420 nan 0.000 0.292 179 P C -1.322 175.675 177.300 -0.506 0.000 1.283 179 P CA -0.364 62.587 63.100 -0.248 0.000 0.835 179 P CB 1.284 32.883 31.700 -0.168 0.000 1.017 180 F N -0.372 119.512 119.950 -0.111 0.000 2.613 180 F HA 0.282 4.809 4.527 0.000 0.000 0.314 180 F C 0.715 176.500 175.800 -0.024 0.000 1.075 180 F CA -0.898 57.049 58.000 -0.088 0.000 0.945 180 F CB 1.610 40.523 39.000 -0.145 0.000 1.310 180 F HN 0.329 nan 8.300 nan 0.000 0.467 181 E N 1.025 121.351 120.200 0.209 0.000 2.344 181 E HA 0.188 4.538 4.350 0.000 0.000 0.270 181 E C -1.525 175.221 176.600 0.243 0.000 1.021 181 E CA -0.112 56.384 56.400 0.159 0.000 0.887 181 E CB 0.809 30.572 29.700 0.104 0.000 0.997 181 E HN 0.381 nan 8.360 nan 0.000 0.429 182 F N 5.337 125.275 119.950 -0.020 0.000 2.325 182 F HA 0.310 4.837 4.527 0.000 0.000 0.369 182 F C -2.201 173.544 175.800 -0.093 0.000 1.095 182 F CA -2.959 54.998 58.000 -0.072 0.000 1.082 182 F CB 1.141 40.102 39.000 -0.066 0.000 1.289 182 F HN 0.417 nan 8.300 nan 0.000 0.462 183 P HA 0.073 nan 4.420 nan 0.000 0.270 183 P C -2.233 174.900 177.300 -0.278 0.000 1.223 183 P CA -0.985 61.994 63.100 -0.202 0.000 0.785 183 P CB 0.590 32.164 31.700 -0.209 0.000 0.923 184 P HA -0.227 nan 4.420 nan 0.000 0.216 184 P C 1.477 178.651 177.300 -0.209 0.000 1.150 184 P CA 1.708 64.722 63.100 -0.143 0.000 0.843 184 P CB 0.010 31.662 31.700 -0.080 0.000 0.787 185 E N 0.511 120.567 120.200 -0.241 0.000 2.058 185 E HA -0.201 4.149 4.350 0.000 0.000 0.194 185 E C 2.089 178.396 176.600 -0.490 0.000 0.997 185 E CA 1.534 57.786 56.400 -0.246 0.000 0.801 185 E CB -0.637 28.954 29.700 -0.181 0.000 0.746 185 E HN 0.133 nan 8.360 nan 0.000 0.450 186 A N 0.533 122.775 122.820 -0.962 0.000 2.019 186 A HA -0.202 4.118 4.320 0.000 0.000 0.219 186 A C 2.000 179.059 177.584 -0.875 0.000 1.164 186 A CA 1.454 52.520 52.037 -1.617 0.000 0.644 186 A CB -0.422 17.306 19.000 -2.120 0.000 0.805 186 A HN 0.394 nan 8.150 nan 0.000 0.449 187 Q N -0.015 119.468 119.800 -0.528 0.000 2.291 187 Q HA -0.011 4.329 4.340 0.000 0.000 0.205 187 Q C 1.184 177.162 176.000 -0.037 0.000 0.970 187 Q CA 0.610 56.332 55.803 -0.135 0.000 0.876 187 Q CB -0.123 28.583 28.738 -0.054 0.000 0.935 187 Q HN 0.567 nan 8.270 nan 0.000 0.455 188 S N 0.908 116.570 115.700 -0.063 0.000 2.572 188 S HA -0.014 4.456 4.470 0.000 0.000 0.279 188 S C 0.981 175.627 174.600 0.076 0.000 1.341 188 S CA -0.351 57.860 58.200 0.017 0.000 1.043 188 S CB 0.734 63.950 63.200 0.026 0.000 0.887 188 S HN 0.354 nan 8.310 nan 0.000 0.516 189 K N 2.024 122.466 120.400 0.070 0.000 2.525 189 K HA 0.085 4.405 4.320 0.000 0.000 0.192 189 K C 0.019 176.667 176.600 0.079 0.000 1.029 189 K CA 0.756 57.091 56.287 0.080 0.000 1.029 189 K CB 0.039 32.575 32.500 0.060 0.000 0.814 189 K HN 0.492 nan 8.250 nan 0.000 0.503 190 D N 0.586 121.035 120.400 0.083 0.000 2.349 190 D HA 0.005 4.645 4.640 0.000 0.000 0.214 190 D C -0.475 175.879 176.300 0.090 0.000 1.063 190 D CA -0.143 53.895 54.000 0.064 0.000 0.847 190 D CB 0.046 40.873 40.800 0.045 0.000 0.933 190 D HN 0.132 nan 8.370 nan 0.000 0.513 191 F N 1.991 121.923 119.950 -0.030 0.000 2.571 191 F HA 0.179 4.706 4.527 0.000 0.000 0.384 191 F C -0.500 175.282 175.800 -0.029 0.000 1.058 191 F CA -0.169 57.804 58.000 -0.045 0.000 1.200 191 F CB 0.208 39.160 39.000 -0.079 0.000 1.077 191 F HN -0.263 nan 8.300 nan 0.000 0.558 192 L N 7.463 128.299 121.223 -0.645 0.000 2.431 192 L HA 0.502 4.842 4.340 0.000 0.000 0.266 192 L C -0.804 175.673 176.870 -0.655 0.000 0.978 192 L CA -0.626 53.888 54.840 -0.544 0.000 0.822 192 L CB 2.079 43.990 42.059 -0.247 0.000 1.310 192 L HN 0.442 nan 8.230 nan 0.000 0.409 193 I N 5.310 125.579 120.570 -0.501 0.000 2.362 193 I HA 0.352 4.522 4.170 0.000 0.000 0.289 193 I C -2.032 173.978 176.117 -0.178 0.000 0.994 193 I CA -1.770 59.333 61.300 -0.328 0.000 1.158 193 I CB 2.056 39.912 38.000 -0.241 0.000 1.315 193 I HN 0.386 nan 8.210 nan 0.000 0.451 194 P HA 0.150 nan 4.420 nan 0.000 0.271 194 P C -0.318 176.947 177.300 -0.058 0.000 1.226 194 P CA 0.077 63.127 63.100 -0.082 0.000 0.765 194 P CB 0.730 32.393 31.700 -0.063 0.000 0.835 195 I N 2.475 123.015 120.570 -0.050 0.000 2.533 195 I HA 0.191 4.361 4.170 0.000 0.000 0.284 195 I C 1.583 177.686 176.117 -0.023 0.000 1.109 195 I CA 1.007 62.287 61.300 -0.033 0.000 1.412 195 I CB -0.164 37.818 38.000 -0.030 0.000 1.396 195 I HN 0.748 nan 8.210 nan 0.000 0.543 196 G N 4.484 113.275 108.800 -0.015 0.000 2.168 196 G HA2 -0.157 3.803 3.960 0.000 0.000 0.197 196 G HA3 -0.157 3.803 3.960 0.000 0.000 0.197 196 G C -0.099 174.797 174.900 -0.007 0.000 0.997 196 G CA -0.636 44.459 45.100 -0.009 0.000 0.658 196 G HN 0.449 nan 8.290 nan 0.000 0.513 197 K N 0.542 120.937 120.400 -0.007 0.000 2.426 197 K HA 0.788 5.109 4.320 0.000 0.000 0.254 197 K C 0.332 176.936 176.600 0.006 0.000 0.936 197 K CA 0.107 56.393 56.287 -0.003 0.000 0.801 197 K CB 1.911 34.406 32.500 -0.008 0.000 1.139 197 K HN 0.586 nan 8.250 nan 0.000 0.424 198 A N 2.668 125.494 122.820 0.010 0.000 2.272 198 A HA 0.472 4.792 4.320 0.000 0.000 0.275 198 A C -0.285 177.313 177.584 0.023 0.000 1.096 198 A CA -0.254 51.794 52.037 0.018 0.000 0.822 198 A CB 0.536 19.545 19.000 0.015 0.000 1.088 198 A HN 0.627 nan 8.150 nan 0.000 0.495 199 K N 1.036 121.455 120.400 0.033 0.000 2.397 199 K HA 0.543 4.863 4.320 0.000 0.000 0.253 199 K C -1.490 175.129 176.600 0.032 0.000 0.932 199 K CA -0.481 55.829 56.287 0.039 0.000 0.795 199 K CB 1.097 33.636 32.500 0.065 0.000 1.159 199 K HN 0.620 nan 8.250 nan 0.000 0.424 200 I N 5.012 125.597 120.570 0.025 0.000 2.347 200 I HA 0.015 4.185 4.170 0.000 0.000 0.294 200 I C 1.065 177.199 176.117 0.029 0.000 1.090 200 I CA -0.184 61.125 61.300 0.016 0.000 1.314 200 I CB 0.951 38.956 38.000 0.009 0.000 1.423 200 I HN 0.655 nan 8.210 nan 0.000 0.503 201 E N 5.559 125.772 120.200 0.022 0.000 2.358 201 E HA 0.028 4.378 4.350 0.000 0.000 0.195 201 E C 0.602 177.224 176.600 0.037 0.000 1.010 201 E CA 0.530 56.958 56.400 0.046 0.000 0.856 201 E CB 0.292 29.998 29.700 0.009 0.000 0.795 201 E HN 0.519 nan 8.360 nan 0.000 0.504 202 R N 0.662 121.169 120.500 0.012 0.000 2.515 202 R HA 0.097 4.437 4.340 0.000 0.000 0.278 202 R C -0.935 175.362 176.300 -0.004 0.000 1.107 202 R CA -0.422 55.683 56.100 0.009 0.000 0.945 202 R CB 1.218 31.519 30.300 0.003 0.000 1.219 202 R HN -0.154 nan 8.270 nan 0.000 0.434 203 Q N 1.456 121.253 119.800 -0.006 0.000 2.314 203 Q HA 0.403 4.743 4.340 0.000 0.000 0.258 203 Q C -0.131 175.848 176.000 -0.035 0.000 0.954 203 Q CA 0.225 56.017 55.803 -0.018 0.000 0.890 203 Q CB 1.883 30.611 28.738 -0.017 0.000 1.210 203 Q HN 0.848 nan 8.270 nan 0.000 0.410 204 G N -0.370 108.402 108.800 -0.047 0.000 2.684 204 G HA2 0.438 4.398 3.960 0.000 0.000 0.290 204 G HA3 0.438 4.398 3.960 0.000 0.000 0.290 204 G C 0.030 174.870 174.900 -0.100 0.000 1.425 204 G CA -0.106 44.946 45.100 -0.080 0.000 0.822 204 G HN 0.512 nan 8.290 nan 0.000 0.482 205 T N -3.837 110.603 114.554 -0.190 0.000 2.966 205 T HA 0.202 4.552 4.350 0.000 0.000 0.254 205 T C 1.225 175.889 174.700 -0.061 0.000 0.961 205 T CA 0.435 62.438 62.100 -0.163 0.000 0.915 205 T CB -0.002 68.727 68.868 -0.232 0.000 1.186 205 T HN 0.506 nan 8.240 nan 0.000 0.505 206 H N 0.337 119.412 119.070 0.008 0.000 2.520 206 H HA 0.620 5.176 4.556 -0.000 0.000 0.279 206 H C 0.408 175.738 175.328 0.003 0.000 0.990 206 H CA 0.209 56.254 56.048 -0.007 0.000 1.288 206 H CB 0.904 30.633 29.762 -0.053 0.000 1.446 206 H HN 0.305 nan 8.280 nan 0.000 0.538 207 I N 0.083 120.726 120.570 0.122 0.000 2.828 207 I HA 0.141 4.311 4.170 0.000 0.000 0.295 207 I C -1.363 174.795 176.117 0.069 0.000 1.459 207 I CA -0.546 60.819 61.300 0.108 0.000 1.015 207 I CB 2.288 40.319 38.000 0.053 0.000 1.345 207 I HN -0.165 nan 8.210 nan 0.000 0.449 208 T N 5.657 120.256 114.554 0.075 0.000 2.749 208 T HA 0.525 4.875 4.350 0.000 0.000 0.287 208 T C -0.714 174.007 174.700 0.036 0.000 0.970 208 T CA -0.374 61.751 62.100 0.042 0.000 0.980 208 T CB 1.343 70.234 68.868 0.038 0.000 0.924 208 T HN 0.262 nan 8.240 nan 0.000 0.456 209 V N 4.594 124.518 119.914 0.016 0.000 2.378 209 V HA 0.428 4.548 4.120 0.000 0.000 0.288 209 V C -0.118 175.973 176.094 -0.005 0.000 1.016 209 V CA -0.775 61.529 62.300 0.007 0.000 0.840 209 V CB 1.507 33.327 31.823 -0.005 0.000 0.994 209 V HN 0.694 nan 8.190 nan 0.000 0.431 210 V N 3.898 123.816 119.914 0.006 0.000 2.483 210 V HA 0.831 4.951 4.120 0.000 0.000 0.295 210 V C 0.118 176.216 176.094 0.007 0.000 1.035 210 V CA -0.028 62.276 62.300 0.007 0.000 0.896 210 V CB 1.762 33.600 31.823 0.025 0.000 0.986 210 V HN 0.921 nan 8.190 nan 0.000 0.447 211 S N 2.242 117.941 115.700 -0.003 0.000 2.672 211 S HA 0.776 5.246 4.470 0.000 0.000 0.271 211 S C -1.536 173.092 174.600 0.046 0.000 1.171 211 S CA -0.542 57.655 58.200 -0.004 0.000 0.817 211 S CB 1.840 64.981 63.200 -0.099 0.000 1.150 211 S HN 1.215 nan 8.310 nan 0.000 0.478 212 H N -0.498 118.529 119.070 -0.071 0.000 3.012 212 H HA 0.842 5.398 4.556 0.000 0.000 0.367 212 H C -0.033 175.267 175.328 -0.047 0.000 1.211 212 H CA 0.064 56.083 56.048 -0.049 0.000 1.139 212 H CB 0.999 30.749 29.762 -0.020 0.000 1.838 212 H HN 0.899 nan 8.280 nan 0.000 0.550 213 S N 0.069 115.768 115.700 -0.003 0.000 3.368 213 S HA -0.350 4.120 4.470 0.000 0.000 0.632 213 S C 1.786 176.368 174.600 -0.031 0.000 2.690 213 S CA 1.206 59.406 58.200 -0.001 0.000 3.124 213 S CB -0.998 62.139 63.200 -0.105 0.000 0.317 213 S HN 1.131 nan 8.310 nan 0.000 1.617 214 R N 2.269 122.754 120.500 -0.025 0.000 2.113 214 R HA -0.112 4.228 4.340 0.000 0.000 0.244 214 R C -0.728 175.430 176.300 -0.238 0.000 1.142 214 R CA 2.369 58.449 56.100 -0.033 0.000 0.953 214 R CB -1.290 28.953 30.300 -0.096 0.000 0.860 214 R HN 0.605 nan 8.270 nan 0.000 0.438 215 P HA -0.099 nan 4.420 nan 0.000 0.223 215 P C 1.228 178.362 177.300 -0.276 0.000 1.144 215 P CA 0.872 63.836 63.100 -0.226 0.000 0.783 215 P CB -0.017 31.600 31.700 -0.138 0.000 0.771 216 V N 0.643 120.283 119.914 -0.457 0.000 2.407 216 V HA -0.167 3.953 4.120 0.000 0.000 0.248 216 V C 2.823 178.462 176.094 -0.758 0.000 1.055 216 V CA 2.412 64.309 62.300 -0.672 0.000 1.049 216 V CB -1.798 29.405 31.823 -1.033 0.000 0.662 216 V HN 0.189 nan 8.190 nan 0.000 0.455 217 G N -1.445 106.945 108.800 -0.684 0.000 2.408 217 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 217 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 217 G C 1.343 176.222 174.900 -0.035 0.000 1.150 217 G CA 0.865 45.859 45.100 -0.177 0.000 0.776 217 G HN 0.630 nan 8.290 nan 0.000 0.542 218 H N -0.964 118.054 119.070 -0.087 0.000 2.389 218 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 218 H C 2.658 177.943 175.328 -0.070 0.000 1.081 218 H CA 0.834 56.850 56.048 -0.053 0.000 1.345 218 H CB 0.080 29.810 29.762 -0.053 0.000 1.393 218 H HN 0.378 nan 8.280 nan 0.000 0.520 219 C N 0.508 119.811 119.300 0.004 0.000 2.429 219 C HA -0.119 4.341 4.460 0.000 0.000 0.277 219 C C 2.700 177.667 174.990 -0.038 0.000 1.262 219 C CA 0.599 59.594 59.018 -0.038 0.000 1.733 219 C CB -0.881 26.801 27.740 -0.095 0.000 2.010 219 C HN 0.500 nan 8.230 nan 0.000 0.483 220 L N 0.382 121.564 121.223 -0.069 0.000 2.131 220 L HA -0.163 4.177 4.340 0.000 0.000 0.210 220 L C 2.660 179.546 176.870 0.026 0.000 1.092 220 L CA 1.464 56.290 54.840 -0.024 0.000 0.759 220 L CB -0.677 41.372 42.059 -0.016 0.000 0.903 220 L HN 0.456 nan 8.230 nan 0.000 0.435 221 E N -0.021 120.209 120.200 0.050 0.000 2.072 221 E HA -0.209 4.141 4.350 0.000 0.000 0.191 221 E C 2.292 178.913 176.600 0.035 0.000 0.985 221 E CA 1.107 57.544 56.400 0.062 0.000 0.801 221 E CB -0.051 29.708 29.700 0.098 0.000 0.750 221 E HN 0.487 nan 8.360 nan 0.000 0.452 222 A N 1.175 124.010 122.820 0.024 0.000 1.930 222 A HA -0.097 4.223 4.320 0.000 0.000 0.217 222 A C 2.332 179.923 177.584 0.011 0.000 1.175 222 A CA 1.591 53.635 52.037 0.012 0.000 0.627 222 A CB -0.528 18.476 19.000 0.007 0.000 0.815 222 A HN 0.314 nan 8.150 nan 0.000 0.443 223 A N -0.110 122.715 122.820 0.009 0.000 1.933 223 A HA 0.164 4.484 4.320 0.000 0.000 0.218 223 A C 2.474 180.067 177.584 0.015 0.000 1.175 223 A CA 2.010 54.052 52.037 0.008 0.000 0.628 223 A CB -0.917 18.084 19.000 0.002 0.000 0.814 223 A HN 1.010 nan 8.150 nan 0.000 0.444 224 A N -0.608 122.224 122.820 0.021 0.000 1.898 224 A HA 0.021 4.341 4.320 0.000 0.000 0.216 224 A C 2.214 179.810 177.584 0.019 0.000 1.181 224 A CA 1.716 53.767 52.037 0.023 0.000 0.620 224 A CB -0.871 18.148 19.000 0.032 0.000 0.819 224 A HN 0.374 nan 8.150 nan 0.000 0.442 225 V N 0.052 119.976 119.914 0.017 0.000 2.343 225 V HA -0.232 3.888 4.120 0.000 0.000 0.247 225 V C 2.524 178.625 176.094 0.010 0.000 1.051 225 V CA 1.890 64.198 62.300 0.013 0.000 1.036 225 V CB -0.688 31.141 31.823 0.011 0.000 0.654 225 V HN 0.559 nan 8.190 nan 0.000 0.451 226 L N 0.605 121.835 121.223 0.011 0.000 2.156 226 L HA -0.116 4.224 4.340 0.000 0.000 0.208 226 L C 2.700 179.581 176.870 0.019 0.000 1.095 226 L CA 1.536 56.382 54.840 0.010 0.000 0.770 226 L CB -0.635 41.429 42.059 0.009 0.000 0.914 226 L HN 0.532 nan 8.230 nan 0.000 0.439 227 S N -0.200 115.513 115.700 0.021 0.000 2.382 227 S HA -0.207 4.263 4.470 0.000 0.000 0.228 227 S C 1.813 176.427 174.600 0.022 0.000 1.027 227 S CA 0.893 59.108 58.200 0.025 0.000 0.991 227 S CB -0.376 62.835 63.200 0.018 0.000 0.823 227 S HN 0.389 nan 8.310 nan 0.000 0.469 228 K N 1.163 121.572 120.400 0.016 0.000 2.442 228 K HA -0.001 4.319 4.320 0.000 0.000 0.198 228 K C 1.472 178.079 176.600 0.010 0.000 1.044 228 K CA 1.168 57.462 56.287 0.013 0.000 0.948 228 K CB -0.089 32.417 32.500 0.010 0.000 0.762 228 K HN 0.621 nan 8.250 nan 0.000 0.472 229 E N -0.840 119.366 120.200 0.010 0.000 2.498 229 E HA 0.078 4.428 4.350 0.000 0.000 0.203 229 E C 0.713 177.316 176.600 0.006 0.000 1.013 229 E CA 0.228 56.629 56.400 0.002 0.000 0.927 229 E CB 0.972 30.667 29.700 -0.008 0.000 1.012 229 E HN 0.398 nan 8.360 nan 0.000 0.482 230 G N 1.133 109.950 108.800 0.028 0.000 2.176 230 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 230 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 230 G C 0.173 175.147 174.900 0.124 0.000 0.986 230 G CA -0.032 45.102 45.100 0.056 0.000 0.643 230 G HN 0.124 nan 8.290 nan 0.000 0.522 231 V N 1.593 121.573 119.914 0.110 0.000 2.370 231 V HA 0.580 4.700 4.120 0.000 0.000 0.279 231 V C -0.316 175.893 176.094 0.191 0.000 1.029 231 V CA -0.909 61.523 62.300 0.221 0.000 0.870 231 V CB 1.729 33.589 31.823 0.061 0.000 0.984 231 V HN 0.241 nan 8.190 nan 0.000 0.451 232 E N 3.100 123.427 120.200 0.211 0.000 2.092 232 E HA 0.345 4.695 4.350 0.000 0.000 0.271 232 E C -0.851 175.729 176.600 -0.034 0.000 0.919 232 E CA -0.252 56.123 56.400 -0.042 0.000 0.760 232 E CB 1.608 31.168 29.700 -0.233 0.000 1.106 232 E HN 0.671 nan 8.360 nan 0.000 0.408 233 C N 2.248 121.544 119.300 -0.006 0.000 2.401 233 C HA 0.314 4.774 4.460 0.000 0.000 0.365 233 C C 0.884 175.864 174.990 -0.016 0.000 1.250 233 C CA -0.718 58.299 59.018 -0.001 0.000 2.131 233 C CB 0.110 27.852 27.740 0.003 0.000 2.445 233 C HN 0.695 nan 8.230 nan 0.000 0.550 234 E N 1.682 121.875 120.200 -0.011 0.000 2.035 234 E HA 0.431 4.781 4.350 0.000 0.000 0.271 234 E C -0.996 175.596 176.600 -0.013 0.000 0.953 234 E CA -0.185 56.207 56.400 -0.014 0.000 0.777 234 E CB 0.562 30.255 29.700 -0.012 0.000 1.104 234 E HN 0.555 nan 8.360 nan 0.000 0.408 235 V N 6.623 126.524 119.914 -0.022 0.000 2.432 235 V HA 0.295 4.415 4.120 0.000 0.000 0.275 235 V C 0.241 176.312 176.094 -0.038 0.000 1.043 235 V CA -0.354 61.922 62.300 -0.040 0.000 0.925 235 V CB 0.878 32.661 31.823 -0.067 0.000 0.985 235 V HN 0.667 nan 8.190 nan 0.000 0.466 236 I N 4.998 125.546 120.570 -0.037 0.000 2.389 236 I HA 0.380 4.550 4.170 0.000 0.000 0.288 236 I C 0.281 176.378 176.117 -0.033 0.000 0.999 236 I CA -0.160 61.126 61.300 -0.023 0.000 1.129 236 I CB 1.485 39.481 38.000 -0.005 0.000 1.288 236 I HN 0.698 nan 8.210 nan 0.000 0.444 240 T N 1.939 116.497 114.554 0.007 0.000 2.779 240 T HA 0.377 4.727 4.350 0.000 0.000 0.280 240 T C 0.780 175.458 174.700 -0.035 0.000 0.987 240 T CA -0.495 61.598 62.100 -0.012 0.000 0.966 240 T CB 1.932 70.796 68.868 -0.007 0.000 0.933 240 T HN 0.022 nan 8.240 nan 0.000 0.442 241 I N 1.629 122.165 120.570 -0.056 0.000 2.494 241 I HA 0.206 4.376 4.170 0.000 0.000 0.250 241 I C 1.165 177.268 176.117 -0.023 0.000 1.112 241 I CA 0.995 62.248 61.300 -0.078 0.000 1.438 241 I CB -0.172 37.763 38.000 -0.109 0.000 1.111 241 I HN 0.458 nan 8.210 nan 0.000 0.431 242 R N 1.897 122.395 120.500 -0.003 0.000 2.512 242 R HA 0.338 4.678 4.340 0.000 0.000 0.291 242 R C -2.843 173.463 176.300 0.009 0.000 1.097 242 R CA -1.326 54.782 56.100 0.012 0.000 0.940 242 R CB 2.798 33.118 30.300 0.033 0.000 1.198 242 R HN -0.113 nan 8.270 nan 0.000 0.429 248 T N 1.903 116.455 114.554 -0.003 0.000 2.777 248 T HA 0.010 4.360 4.350 0.000 0.000 0.266 248 T C 1.824 176.520 174.700 -0.007 0.000 1.040 248 T CA 1.449 63.545 62.100 -0.006 0.000 1.141 248 T CB -0.119 68.748 68.868 -0.001 0.000 0.868 248 T HN 0.197 nan 8.240 nan 0.000 0.444 249 I N 0.952 121.523 120.570 0.001 0.000 2.226 249 I HA -0.156 4.015 4.170 0.000 0.000 0.245 249 I C 2.567 178.684 176.117 0.001 0.000 1.100 249 I CA 1.398 62.702 61.300 0.006 0.000 1.374 249 I CB -0.427 37.583 38.000 0.017 0.000 1.057 249 I HN 0.326 nan 8.210 nan 0.000 0.413 250 E N 1.133 121.333 120.200 -0.001 0.000 2.077 250 E HA -0.202 4.148 4.350 0.000 0.000 0.193 250 E C 2.365 178.929 176.600 -0.058 0.000 0.989 250 E CA 1.287 57.681 56.400 -0.010 0.000 0.800 250 E CB -0.216 29.486 29.700 0.003 0.000 0.746 250 E HN 0.509 nan 8.360 nan 0.000 0.452 251 A N 0.865 123.649 122.820 -0.060 0.000 1.972 251 A HA -0.212 4.108 4.320 0.000 0.000 0.219 251 A C 2.252 179.780 177.584 -0.092 0.000 1.169 251 A CA 1.781 53.764 52.037 -0.091 0.000 0.635 251 A CB -0.514 18.449 19.000 -0.062 0.000 0.810 251 A HN 0.209 nan 8.150 nan 0.000 0.446 252 S N -1.005 114.663 115.700 -0.054 0.000 2.371 252 S HA 0.009 4.479 4.470 0.000 0.000 0.224 252 S C 1.115 175.693 174.600 -0.036 0.000 1.029 252 S CA 0.818 58.995 58.200 -0.038 0.000 0.978 252 S CB -0.545 62.645 63.200 -0.015 0.000 0.833 252 S HN 0.264 nan 8.310 nan 0.000 0.466 256 T N -0.696 113.882 114.554 0.039 0.000 3.044 256 T HA 0.098 4.448 4.350 0.000 0.000 0.255 256 T C 0.754 175.564 174.700 0.183 0.000 1.073 256 T CA 1.021 63.195 62.100 0.122 0.000 1.125 256 T CB -0.062 68.877 68.868 0.118 0.000 0.908 256 T HN 0.333 nan 8.240 nan 0.000 0.480 257 N N 0.778 119.509 118.700 0.052 0.000 2.900 257 N HA -0.157 4.583 4.740 0.000 0.000 0.240 257 N C -0.898 174.363 175.510 -0.415 0.000 0.953 257 N CA 1.439 54.414 53.050 -0.125 0.000 0.950 257 N CB -1.575 36.808 38.487 -0.173 0.000 1.102 257 N HN 0.684 nan 8.380 nan 0.000 0.593 258 H N -0.578 118.514 119.070 0.035 0.000 2.806 258 H HA 0.738 5.294 4.556 0.000 0.000 0.367 258 H C -0.728 174.618 175.328 0.029 0.000 1.136 258 H CA -0.635 55.429 56.048 0.027 0.000 1.178 258 H CB 1.974 31.750 29.762 0.023 0.000 1.718 258 H HN 0.097 nan 8.280 nan 0.000 0.540 259 L N 2.338 123.644 121.223 0.138 0.000 2.431 259 L HA 0.732 5.072 4.340 0.000 0.000 0.266 259 L C -1.716 175.201 176.870 0.079 0.000 0.978 259 L CA -0.595 54.300 54.840 0.092 0.000 0.822 259 L CB 1.979 44.080 42.059 0.071 0.000 1.310 259 L HN 0.531 nan 8.230 nan 0.000 0.409 260 V N 2.768 122.718 119.914 0.061 0.000 2.623 260 V HA 0.655 4.775 4.120 0.000 0.000 0.304 260 V C -0.311 175.807 176.094 0.040 0.000 1.054 260 V CA -0.239 62.091 62.300 0.050 0.000 0.882 260 V CB 2.355 34.203 31.823 0.042 0.000 1.002 260 V HN 0.897 nan 8.190 nan 0.000 0.424 261 T N 1.787 116.365 114.554 0.040 0.000 2.895 261 T HA 0.847 5.197 4.350 0.000 0.000 0.283 261 T C -0.748 173.971 174.700 0.031 0.000 1.014 261 T CA -0.763 61.360 62.100 0.038 0.000 1.037 261 T CB 1.846 70.742 68.868 0.047 0.000 1.006 261 T HN 0.372 nan 8.240 nan 0.000 0.468 262 V N 3.099 123.027 119.914 0.022 0.000 2.525 262 V HA 0.642 4.762 4.120 0.000 0.000 0.299 262 V C -0.403 175.681 176.094 -0.016 0.000 1.034 262 V CA -0.813 61.489 62.300 0.003 0.000 0.863 262 V CB 1.308 33.123 31.823 -0.014 0.000 0.999 262 V HN 1.151 nan 8.190 nan 0.000 0.423 263 E N 2.682 122.869 120.200 -0.022 0.000 2.429 263 E HA 0.651 5.001 4.350 0.000 0.000 0.276 263 E C 0.336 176.886 176.600 -0.084 0.000 0.953 263 E CA -0.504 55.855 56.400 -0.067 0.000 0.787 263 E CB 2.169 31.905 29.700 0.059 0.000 1.307 263 E HN 0.517 nan 8.360 nan 0.000 0.458 264 G N 0.703 109.416 108.800 -0.146 0.000 2.986 264 G HA2 0.277 4.237 3.960 0.000 0.000 0.213 264 G HA3 0.277 4.237 3.960 0.000 0.000 0.213 264 G C 0.528 175.330 174.900 -0.164 0.000 1.156 264 G CA 0.253 45.274 45.100 -0.132 0.000 0.763 264 G HN 0.555 nan 8.290 nan 0.000 0.547 265 G N -1.035 107.669 108.800 -0.159 0.000 2.543 265 G HA2 0.410 4.370 3.960 0.000 0.000 0.290 265 G HA3 0.410 4.370 3.960 0.000 0.000 0.290 265 G C -0.319 174.495 174.900 -0.143 0.000 1.310 265 G CA -0.917 44.014 45.100 -0.282 0.000 1.025 265 G HN 0.062 nan 8.290 nan 0.000 0.502 266 W N 0.608 121.857 121.300 -0.085 0.000 2.181 266 W HA 0.216 4.876 4.660 -0.000 0.000 0.335 266 W C -1.026 175.472 176.519 -0.036 0.000 1.310 266 W CA -1.939 55.369 57.345 -0.062 0.000 1.226 266 W CB 0.390 29.807 29.460 -0.072 0.000 1.155 266 W HN 0.379 nan 8.180 nan 0.000 0.565 267 P HA -0.177 nan 4.420 nan 0.000 0.215 267 P C -0.055 177.256 177.300 0.018 0.000 1.157 267 P CA 1.592 64.738 63.100 0.076 0.000 0.863 267 P CB 0.309 32.032 31.700 0.038 0.000 0.787 268 Q N -0.449 119.346 119.800 -0.007 0.000 2.286 268 Q HA 0.173 4.513 4.340 0.000 0.000 0.267 268 Q C -0.324 175.634 176.000 -0.071 0.000 1.028 268 Q CA -0.249 55.429 55.803 -0.209 0.000 0.901 268 Q CB -0.123 28.465 28.738 -0.251 0.000 1.183 268 Q HN 0.123 nan 8.270 nan 0.000 0.392 269 F N -0.387 119.594 119.950 0.053 0.000 2.953 269 F HA -0.247 4.280 4.527 -0.000 0.000 0.292 269 F C 0.974 176.813 175.800 0.066 0.000 0.747 269 F CA 0.793 58.821 58.000 0.046 0.000 1.222 269 F CB -1.967 37.054 39.000 0.035 0.000 1.457 269 F HN 0.681 nan 8.300 nan 0.000 0.383 270 G N -0.011 108.879 108.800 0.150 0.000 2.535 270 G HA2 0.401 4.361 3.960 0.000 0.000 0.282 270 G HA3 0.401 4.361 3.960 0.000 0.000 0.282 270 G C 0.945 175.905 174.900 0.100 0.000 1.350 270 G CA -0.062 45.114 45.100 0.127 0.000 1.039 270 G HN 0.072 nan 8.290 nan 0.000 0.509 271 V N 0.951 120.914 119.914 0.082 0.000 2.343 271 V HA -0.101 4.019 4.120 0.000 0.000 0.247 271 V C 3.124 179.254 176.094 0.060 0.000 1.051 271 V CA 2.394 64.730 62.300 0.060 0.000 1.036 271 V CB -1.151 30.695 31.823 0.039 0.000 0.654 271 V HN 0.822 nan 8.190 nan 0.000 0.451 272 G N -0.340 108.499 108.800 0.064 0.000 2.450 272 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 272 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 272 G C 1.744 176.669 174.900 0.042 0.000 1.130 272 G CA 1.117 46.248 45.100 0.052 0.000 0.760 272 G HN 0.619 nan 8.290 nan 0.000 0.557 273 A N 0.740 123.583 122.820 0.037 0.000 1.902 273 A HA -0.012 4.308 4.320 0.000 0.000 0.217 273 A C 2.189 179.797 177.584 0.041 0.000 1.181 273 A CA 2.190 54.242 52.037 0.025 0.000 0.623 273 A CB -0.391 18.612 19.000 0.005 0.000 0.818 273 A HN 0.382 nan 8.150 nan 0.000 0.443 274 E N 0.396 120.630 120.200 0.058 0.000 2.077 274 E HA -0.124 4.226 4.350 0.000 0.000 0.193 274 E C 1.697 178.324 176.600 0.046 0.000 0.989 274 E CA 1.375 57.811 56.400 0.059 0.000 0.800 274 E CB -0.407 29.335 29.700 0.070 0.000 0.746 274 E HN 0.643 nan 8.360 nan 0.000 0.452 275 I N -0.241 120.355 120.570 0.044 0.000 2.226 275 I HA -0.330 3.840 4.170 0.000 0.000 0.245 275 I C 2.235 178.380 176.117 0.046 0.000 1.100 275 I CA 0.942 62.267 61.300 0.042 0.000 1.374 275 I CB -0.309 37.717 38.000 0.044 0.000 1.057 275 I HN 0.244 nan 8.210 nan 0.000 0.413 276 C N 0.741 120.068 119.300 0.045 0.000 2.435 276 C HA -0.061 4.399 4.460 0.000 0.000 0.279 276 C C 3.122 178.134 174.990 0.037 0.000 1.321 276 C CA 0.813 59.861 59.018 0.049 0.000 1.752 276 C CB -1.245 26.520 27.740 0.042 0.000 1.959 276 C HN 0.586 nan 8.230 nan 0.000 0.500 277 A N 0.503 123.338 122.820 0.025 0.000 1.930 277 A HA -0.070 4.251 4.320 0.000 0.000 0.215 277 A C 2.281 179.866 177.584 0.001 0.000 1.176 277 A CA 0.978 53.018 52.037 0.005 0.000 0.632 277 A CB -0.328 18.681 19.000 0.015 0.000 0.819 277 A HN 0.504 nan 8.150 nan 0.000 0.445 278 R N -0.215 120.297 120.500 0.021 0.000 2.075 278 R HA 0.040 4.380 4.340 0.000 0.000 0.232 278 R C 0.981 177.303 176.300 0.037 0.000 1.126 278 R CA 0.381 56.495 56.100 0.024 0.000 0.963 278 R CB -0.799 29.520 30.300 0.031 0.000 0.858 278 R HN 0.371 nan 8.270 nan 0.000 0.435 282 G N 1.654 110.478 108.800 0.039 0.000 2.543 282 G HA2 0.277 4.237 3.960 0.000 0.000 0.290 282 G HA3 0.277 4.237 3.960 0.000 0.000 0.290 282 G C -1.535 173.447 174.900 0.136 0.000 1.310 282 G CA -0.664 44.483 45.100 0.079 0.000 1.025 282 G HN -0.140 nan 8.290 nan 0.000 0.502 283 P HA 0.034 nan 4.420 nan 0.000 0.229 283 P C 1.339 178.817 177.300 0.297 0.000 1.160 283 P CA 1.142 64.354 63.100 0.187 0.000 0.777 283 P CB 0.337 32.122 31.700 0.142 0.000 0.814 284 A N -0.958 122.016 122.820 0.257 0.000 2.208 284 A HA -0.018 4.302 4.320 0.000 0.000 0.209 284 A C 1.790 179.573 177.584 0.331 0.000 1.161 284 A CA -0.013 52.214 52.037 0.316 0.000 0.782 284 A CB -1.497 17.584 19.000 0.136 0.000 0.816 284 A HN 0.067 nan 8.150 nan 0.000 0.477 285 F N 1.769 121.797 119.950 0.130 0.000 2.161 285 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 285 F C 1.732 177.550 175.800 0.030 0.000 1.089 285 F CA 1.881 59.920 58.000 0.066 0.000 1.282 285 F CB -0.148 38.872 39.000 0.034 0.000 1.010 285 F HN 0.250 nan 8.300 nan 0.000 0.485 286 N N -0.427 118.228 118.700 -0.075 0.000 2.512 286 N HA -0.124 4.616 4.740 0.000 0.000 0.183 286 N C 1.318 176.566 175.510 -0.437 0.000 1.073 286 N CA 0.839 53.691 53.050 -0.329 0.000 0.911 286 N CB -0.448 37.854 38.487 -0.309 0.000 0.964 286 N HN 0.317 nan 8.380 nan 0.000 0.447 287 F N 0.130 119.992 119.950 -0.146 0.000 2.776 287 F HA 0.196 4.723 4.527 0.000 0.000 0.300 287 F C 0.669 176.358 175.800 -0.186 0.000 1.116 287 F CA -0.462 57.461 58.000 -0.128 0.000 1.375 287 F CB 0.171 39.130 39.000 -0.068 0.000 1.109 287 F HN -0.099 nan 8.300 nan 0.000 0.585 288 L N 1.205 122.358 121.223 -0.117 0.000 2.369 288 L HA 0.130 4.470 4.340 0.000 0.000 0.279 288 L C 0.730 177.434 176.870 -0.276 0.000 1.108 288 L CA 0.300 55.019 54.840 -0.201 0.000 0.852 288 L CB 0.177 42.112 42.059 -0.207 0.000 1.169 288 L HN -0.016 nan 8.230 nan 0.000 0.452 289 D N 3.490 123.690 120.400 -0.334 0.000 2.350 289 D HA 0.285 4.925 4.640 0.000 0.000 0.213 289 D C 0.076 176.266 176.300 -0.184 0.000 1.031 289 D CA 0.561 54.398 54.000 -0.270 0.000 0.861 289 D CB 0.598 41.238 40.800 -0.268 0.000 0.926 289 D HN 0.523 nan 8.370 nan 0.000 0.520 290 A N 1.075 123.787 122.820 -0.179 0.000 2.574 290 A HA 0.549 4.869 4.320 0.000 0.000 0.297 290 A C -2.687 174.888 177.584 -0.015 0.000 1.062 290 A CA -1.198 50.819 52.037 -0.034 0.000 0.686 290 A CB 1.533 20.596 19.000 0.104 0.000 1.285 290 A HN -0.215 nan 8.150 nan 0.000 0.403 291 P HA 0.359 nan 4.420 nan 0.000 0.269 291 P C 0.089 177.426 177.300 0.062 0.000 1.215 291 P CA 0.276 63.406 63.100 0.050 0.000 0.780 291 P CB 0.783 32.517 31.700 0.057 0.000 0.898 292 A N 2.366 125.231 122.820 0.074 0.000 2.407 292 A HA 0.481 4.801 4.320 0.000 0.000 0.248 292 A C 0.385 178.006 177.584 0.062 0.000 1.082 292 A CA -0.333 51.746 52.037 0.072 0.000 0.785 292 A CB 0.034 19.080 19.000 0.076 0.000 1.020 292 A HN 0.486 nan 8.150 nan 0.000 0.489 293 V N -0.001 119.948 119.914 0.059 0.000 2.864 293 V HA 0.814 4.934 4.120 0.000 0.000 0.314 293 V C -0.345 175.778 176.094 0.048 0.000 1.073 293 V CA -1.153 61.179 62.300 0.052 0.000 0.956 293 V CB 1.707 33.563 31.823 0.056 0.000 1.023 293 V HN 0.899 nan 8.190 nan 0.000 0.435 294 R N 1.823 122.348 120.500 0.042 0.000 2.445 294 R HA 0.807 5.147 4.340 0.000 0.000 0.308 294 R C -1.482 174.841 176.300 0.038 0.000 0.961 294 R CA -0.713 55.410 56.100 0.038 0.000 0.862 294 R CB 2.307 32.624 30.300 0.030 0.000 1.144 294 R HN 0.679 nan 8.270 nan 0.000 0.447 295 V N 2.741 122.676 119.914 0.034 0.000 2.417 295 V HA 0.495 4.615 4.120 0.000 0.000 0.291 295 V C 0.251 176.357 176.094 0.021 0.000 1.024 295 V CA -0.403 61.914 62.300 0.029 0.000 0.861 295 V CB 1.516 33.356 31.823 0.028 0.000 0.985 295 V HN 1.058 nan 8.190 nan 0.000 0.436 296 T N 1.519 116.085 114.554 0.019 0.000 2.647 296 T HA 0.715 5.065 4.350 0.000 0.000 0.295 296 T C 0.189 174.900 174.700 0.018 0.000 1.126 296 T CA -0.175 61.935 62.100 0.018 0.000 1.040 296 T CB 1.388 70.278 68.868 0.037 0.000 1.472 296 T HN 0.876 nan 8.240 nan 0.000 0.500 297 G N -0.125 108.687 108.800 0.020 0.000 2.539 297 G HA2 0.558 4.518 3.960 0.000 0.000 0.258 297 G HA3 0.558 4.518 3.960 0.000 0.000 0.258 297 G C 0.408 175.367 174.900 0.099 0.000 1.202 297 G CA -0.335 44.787 45.100 0.036 0.000 0.851 297 G HN 1.146 nan 8.290 nan 0.000 0.556 298 A N 0.312 123.189 122.820 0.094 0.000 2.492 298 A HA 0.278 4.598 4.320 0.000 0.000 0.236 298 A C 0.694 178.370 177.584 0.154 0.000 1.078 298 A CA -0.063 52.026 52.037 0.088 0.000 0.773 298 A CB 0.282 19.316 19.000 0.056 0.000 1.023 298 A HN 0.559 nan 8.150 nan 0.000 0.504 299 D N 0.466 120.900 120.400 0.056 0.000 3.085 299 D HA 0.344 4.984 4.640 0.000 0.000 0.243 299 D C -0.323 175.893 176.300 -0.140 0.000 1.232 299 D CA 0.400 54.376 54.000 -0.039 0.000 0.913 299 D CB -0.666 40.096 40.800 -0.064 0.000 1.108 299 D HN 0.536 nan 8.370 nan 0.000 0.468 300 V N -1.689 118.182 119.914 -0.072 0.000 3.147 300 V HA 0.703 4.823 4.120 0.000 0.000 0.306 300 V C -2.578 173.544 176.094 0.048 0.000 1.209 300 V CA -1.657 60.595 62.300 -0.079 0.000 1.023 300 V CB 1.607 33.424 31.823 -0.009 0.000 1.059 300 V HN -0.111 nan 8.190 nan 0.000 0.435 304 Y N 1.286 121.606 120.300 0.033 0.000 2.262 304 Y HA 0.473 5.023 4.550 -0.000 0.000 0.295 304 Y C 1.218 177.132 175.900 0.022 0.000 1.121 304 Y CA 1.165 59.282 58.100 0.028 0.000 1.144 304 Y CB -0.565 37.910 38.460 0.026 0.000 1.043 304 Y HN 0.629 nan 8.280 nan 0.000 0.528 305 A N 2.724 125.468 122.820 -0.127 0.000 2.587 305 A HA -0.028 4.292 4.320 0.000 0.000 0.235 305 A C 1.645 179.103 177.584 -0.210 0.000 1.044 305 A CA 0.115 52.022 52.037 -0.217 0.000 0.754 305 A CB 0.033 19.004 19.000 -0.048 0.000 0.968 305 A HN 0.464 nan 8.150 nan 0.000 0.509 306 K N 2.044 122.304 120.400 -0.234 0.000 2.015 306 K HA -0.208 4.112 4.320 0.000 0.000 0.216 306 K C 1.751 178.299 176.600 -0.088 0.000 1.052 306 K CA 2.291 58.485 56.287 -0.154 0.000 0.937 306 K CB -0.417 32.008 32.500 -0.126 0.000 0.719 306 K HN 0.850 nan 8.250 nan 0.000 0.446 307 I N 0.929 121.458 120.570 -0.068 0.000 2.264 307 I HA -0.289 3.881 4.170 0.000 0.000 0.248 307 I C 2.026 178.120 176.117 -0.038 0.000 1.111 307 I CA 1.054 62.327 61.300 -0.046 0.000 1.382 307 I CB 0.050 38.028 38.000 -0.036 0.000 1.060 307 I HN 0.135 nan 8.210 nan 0.000 0.418 308 L N 0.324 121.526 121.223 -0.035 0.000 2.056 308 L HA -0.206 4.134 4.340 0.000 0.000 0.207 308 L C 2.546 179.407 176.870 -0.014 0.000 1.078 308 L CA 1.627 56.456 54.840 -0.018 0.000 0.749 308 L CB -0.800 41.257 42.059 -0.003 0.000 0.901 308 L HN 0.340 nan 8.230 nan 0.000 0.433 309 E N 0.702 120.887 120.200 -0.026 0.000 2.110 309 E HA -0.254 4.096 4.350 0.000 0.000 0.193 309 E C 1.481 178.071 176.600 -0.016 0.000 0.988 309 E CA 1.547 57.938 56.400 -0.015 0.000 0.804 309 E CB 0.092 29.772 29.700 -0.033 0.000 0.745 309 E HN 0.412 nan 8.360 nan 0.000 0.458 310 D N 0.253 120.636 120.400 -0.028 0.000 2.218 310 D HA -0.099 4.541 4.640 0.000 0.000 0.204 310 D C 1.162 177.444 176.300 -0.029 0.000 0.976 310 D CA 0.836 54.819 54.000 -0.028 0.000 0.853 310 D CB -0.022 40.757 40.800 -0.034 0.000 0.939 310 D HN 0.178 nan 8.370 nan 0.000 0.481 311 N N -0.701 117.983 118.700 -0.026 0.000 2.270 311 N HA 0.089 4.829 4.740 0.000 0.000 0.198 311 N C 0.518 176.019 175.510 -0.015 0.000 1.117 311 N CA 0.096 53.128 53.050 -0.029 0.000 0.845 311 N CB 0.824 39.291 38.487 -0.033 0.000 0.980 311 N HN -0.031 nan 8.380 nan 0.000 0.486 312 S N 0.117 115.817 115.700 -0.001 0.000 2.511 312 S HA 0.311 4.781 4.470 0.000 0.000 0.214 312 S C 0.747 175.358 174.600 0.018 0.000 0.997 312 S CA -0.044 58.169 58.200 0.022 0.000 0.908 312 S CB 1.060 64.285 63.200 0.040 0.000 0.803 312 S HN 0.156 nan 8.310 nan 0.000 0.504 313 I N 2.943 123.514 120.570 0.002 0.000 2.603 313 I HA 0.351 4.521 4.170 0.000 0.000 0.300 313 I C -2.505 173.607 176.117 -0.009 0.000 1.017 313 I CA -2.783 58.516 61.300 -0.001 0.000 1.098 313 I CB 2.054 40.058 38.000 0.007 0.000 1.279 313 I HN -0.141 nan 8.210 nan 0.000 0.437 314 P HA 0.105 nan 4.420 nan 0.000 0.276 314 P C -1.272 175.985 177.300 -0.071 0.000 1.243 314 P CA -0.297 62.791 63.100 -0.019 0.000 0.768 314 P CB 0.888 32.590 31.700 0.002 0.000 0.856 315 Q N 1.794 121.516 119.800 -0.130 0.000 2.204 315 Q HA 0.200 4.540 4.340 0.000 0.000 0.254 315 Q C 1.601 177.449 176.000 -0.253 0.000 0.981 315 Q CA -0.999 54.650 55.803 -0.257 0.000 0.897 315 Q CB 1.118 29.756 28.738 -0.167 0.000 1.273 315 Q HN 0.114 nan 8.270 nan 0.000 0.464 316 V N 1.340 121.055 119.914 -0.332 0.000 2.380 316 V HA -0.273 3.847 4.120 0.000 0.000 0.251 316 V C 2.021 178.070 176.094 -0.074 0.000 1.063 316 V CA 1.692 63.884 62.300 -0.179 0.000 1.055 316 V CB -0.311 31.429 31.823 -0.138 0.000 0.657 316 V HN 0.600 nan 8.190 nan 0.000 0.455 317 K N 0.015 120.375 120.400 -0.067 0.000 2.097 317 K HA -0.160 4.160 4.320 0.000 0.000 0.206 317 K C 1.834 178.452 176.600 0.031 0.000 1.049 317 K CA 1.473 57.754 56.287 -0.009 0.000 0.933 317 K CB -0.579 31.907 32.500 -0.025 0.000 0.717 317 K HN 0.558 nan 8.250 nan 0.000 0.442 318 D N 0.519 120.912 120.400 -0.013 0.000 2.183 318 D HA -0.072 4.568 4.640 0.000 0.000 0.203 318 D C 2.065 178.410 176.300 0.075 0.000 0.969 318 D CA 0.719 54.727 54.000 0.013 0.000 0.842 318 D CB -0.049 40.730 40.800 -0.036 0.000 0.957 318 D HN 0.212 nan 8.370 nan 0.000 0.484 319 I N 0.911 121.500 120.570 0.033 0.000 2.202 319 I HA -0.190 3.980 4.170 0.000 0.000 0.242 319 I C 2.499 178.648 176.117 0.054 0.000 1.091 319 I CA 0.726 62.048 61.300 0.037 0.000 1.368 319 I CB -0.146 37.859 38.000 0.008 0.000 1.058 319 I HN -0.100 nan 8.210 nan 0.000 0.410 320 I N 0.140 120.741 120.570 0.052 0.000 2.226 320 I HA -0.317 3.853 4.170 0.000 0.000 0.245 320 I C 2.534 178.687 176.117 0.059 0.000 1.100 320 I CA 1.540 62.865 61.300 0.042 0.000 1.374 320 I CB -0.356 37.665 38.000 0.035 0.000 1.057 320 I HN 0.147 nan 8.210 nan 0.000 0.413 321 F N 1.801 121.736 119.950 -0.025 0.000 2.069 321 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 321 F C 2.562 178.352 175.800 -0.017 0.000 1.113 321 F CA 1.736 59.722 58.000 -0.022 0.000 1.214 321 F CB -0.317 38.670 39.000 -0.022 0.000 0.978 321 F HN 0.006 nan 8.300 nan 0.000 0.474 322 A N 0.462 123.408 122.820 0.210 0.000 1.940 322 A HA -0.185 4.135 4.320 0.000 0.000 0.219 322 A C 2.272 179.856 177.584 0.000 0.000 1.176 322 A CA 2.033 54.138 52.037 0.113 0.000 0.631 322 A CB -1.235 17.835 19.000 0.116 0.000 0.814 322 A HN 0.538 nan 8.150 nan 0.000 0.446 323 I N -0.797 119.765 120.570 -0.013 0.000 2.252 323 I HA -0.232 3.938 4.170 0.000 0.000 0.245 323 I C 2.407 178.465 176.117 -0.098 0.000 1.102 323 I CA 1.383 62.659 61.300 -0.040 0.000 1.385 323 I CB -0.228 37.758 38.000 -0.025 0.000 1.064 323 I HN 0.287 nan 8.210 nan 0.000 0.414 324 K N 0.527 120.839 120.400 -0.147 0.000 2.097 324 K HA -0.174 4.146 4.320 0.000 0.000 0.205 324 K C 2.120 178.589 176.600 -0.219 0.000 1.050 324 K CA 1.008 57.178 56.287 -0.194 0.000 0.938 324 K CB -0.050 32.307 32.500 -0.237 0.000 0.718 324 K HN -0.001 nan 8.250 nan 0.000 0.442 325 K N 0.589 120.832 120.400 -0.262 0.000 2.057 325 K HA -0.060 4.260 4.320 0.000 0.000 0.207 325 K C 1.931 178.473 176.600 -0.097 0.000 1.049 325 K CA 1.583 57.747 56.287 -0.206 0.000 0.931 325 K CB -0.374 32.016 32.500 -0.184 0.000 0.714 325 K HN 0.047 nan 8.250 nan 0.000 0.440 326 T N 0.560 115.076 114.554 -0.063 0.000 2.867 326 T HA -0.031 4.319 4.350 0.000 0.000 0.268 326 T C 1.305 175.988 174.700 -0.028 0.000 1.057 326 T CA 0.968 63.068 62.100 0.000 0.000 1.136 326 T CB -0.002 68.889 68.868 0.037 0.000 0.874 326 T HN 0.096 nan 8.240 nan 0.000 0.466 327 L N 0.431 121.574 121.223 -0.134 0.000 2.607 327 L HA 0.304 4.644 4.340 0.000 0.000 0.228 327 L C 0.080 176.865 176.870 -0.143 0.000 1.123 327 L CA -0.207 54.500 54.840 -0.222 0.000 0.890 327 L CB -0.556 41.335 42.059 -0.281 0.000 1.103 327 L HN 0.175 nan 8.230 nan 0.000 0.468 328 N N 1.286 119.921 118.700 -0.108 0.000 2.714 328 N HA -0.210 4.530 4.740 0.000 0.000 0.252 328 N C -0.393 175.053 175.510 -0.107 0.000 1.014 328 N CA 1.026 54.019 53.050 -0.095 0.000 0.735 328 N CB -1.075 37.376 38.487 -0.060 0.000 0.924 328 N HN 0.617 nan 8.380 nan 0.000 0.540 329 I N 0.000 120.492 120.570 -0.130 0.000 2.984 329 I HA 0.000 4.170 4.170 0.000 0.000 0.288 329 I CA 0.000 61.229 61.300 -0.119 0.000 1.566 329 I CB 0.000 37.925 38.000 -0.124 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494