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 3ktj_1_D DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.270 176.300 -0.049 0.000 2.045 18 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 18 D CB 0.000 40.826 40.800 0.044 0.000 0.688 19 I N 1.545 122.030 120.570 -0.141 0.000 2.394 19 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 19 I C 0.904 176.875 176.117 -0.243 0.000 1.136 19 I CA 1.513 62.670 61.300 -0.238 0.000 1.425 19 I CB -0.328 37.439 38.000 -0.388 0.000 1.079 19 I HN 0.498 nan 8.210 nan 0.000 0.425 20 Y N -0.142 120.146 120.300 -0.021 0.000 2.420 20 Y HA 0.041 4.590 4.550 -0.001 0.000 0.292 20 Y C 2.686 178.569 175.900 -0.028 0.000 1.119 20 Y CA 0.950 59.031 58.100 -0.031 0.000 1.229 20 Y CB -0.967 37.476 38.460 -0.028 0.000 1.026 20 Y HN 0.063 nan 8.280 nan 0.000 0.554 21 S N -0.025 115.740 115.700 0.110 0.000 2.442 21 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 21 S C 2.022 176.646 174.600 0.041 0.000 1.007 21 S CA 1.398 59.634 58.200 0.059 0.000 0.965 21 S CB -0.159 63.060 63.200 0.032 0.000 0.773 21 S HN 0.320 nan 8.310 nan 0.000 0.504 22 R N 1.504 122.018 120.500 0.023 0.000 2.080 22 R HA 0.235 4.575 4.340 -0.000 0.000 0.222 22 R C 1.959 178.269 176.300 0.015 0.000 1.107 22 R CA 0.980 57.086 56.100 0.010 0.000 0.980 22 R CB -0.814 29.477 30.300 -0.015 0.000 0.879 22 R HN 0.342 nan 8.270 nan 0.000 0.439 23 L N 0.327 121.559 121.223 0.016 0.000 2.042 23 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 23 L C 2.105 178.981 176.870 0.010 0.000 1.076 23 L CA 0.995 55.835 54.840 -0.000 0.000 0.749 23 L CB -0.516 41.539 42.059 -0.006 0.000 0.893 23 L HN 0.229 nan 8.230 nan 0.000 0.432 24 L N -0.096 121.150 121.223 0.039 0.000 2.450 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.224 24 L C 2.249 179.168 176.870 0.080 0.000 1.149 24 L CA 1.501 56.377 54.840 0.060 0.000 0.816 24 L CB -0.408 41.698 42.059 0.078 0.000 0.932 24 L HN 0.043 nan 8.230 nan 0.000 0.449 25 K N -0.391 120.046 120.400 0.061 0.000 2.228 25 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 25 K C 0.618 177.242 176.600 0.040 0.000 1.051 25 K CA 1.152 57.476 56.287 0.061 0.000 0.960 25 K CB 0.087 32.614 32.500 0.046 0.000 0.743 25 K HN 0.337 nan 8.250 nan 0.000 0.458 26 D N -0.199 120.217 120.400 0.026 0.000 2.525 26 D HA 0.170 4.810 4.640 -0.000 0.000 0.229 26 D C -0.943 175.367 176.300 0.017 0.000 1.202 26 D CA -0.064 53.947 54.000 0.018 0.000 0.828 26 D CB 0.331 41.138 40.800 0.013 0.000 1.008 26 D HN 0.037 nan 8.370 nan 0.000 0.493 27 R N 0.409 120.923 120.500 0.023 0.000 3.209 27 R HA -0.158 4.182 4.340 -0.000 0.000 0.252 27 R C -0.821 175.484 176.300 0.009 0.000 0.958 27 R CA 0.490 56.605 56.100 0.024 0.000 0.651 27 R CB -2.075 28.238 30.300 0.022 0.000 1.142 27 R HN 0.359 nan 8.270 nan 0.000 0.441 28 I N 1.388 121.941 120.570 -0.028 0.000 2.533 28 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 28 I C 0.221 176.266 176.117 -0.120 0.000 1.056 28 I CA -0.940 60.285 61.300 -0.125 0.000 1.057 28 I CB 2.108 39.944 38.000 -0.274 0.000 1.240 28 I HN 0.074 nan 8.210 nan 0.000 0.423 29 I N 5.844 126.346 120.570 -0.114 0.000 2.433 29 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 29 I C -0.505 175.557 176.117 -0.092 0.000 1.001 29 I CA -0.739 60.519 61.300 -0.071 0.000 1.119 29 I CB 2.028 40.025 38.000 -0.004 0.000 1.289 29 I HN 0.373 nan 8.210 nan 0.000 0.438 30 M N 6.677 126.203 119.600 -0.124 0.000 2.088 30 M HA 0.301 4.781 4.480 -0.000 0.000 0.346 30 M C -1.026 175.211 176.300 -0.105 0.000 1.111 30 M CA -0.798 54.427 55.300 -0.125 0.000 1.017 30 M CB 1.214 33.634 32.600 -0.299 0.000 1.568 30 M HN 0.298 nan 8.290 nan 0.000 0.445 31 L N 4.824 126.044 121.223 -0.005 0.000 2.426 31 L HA 0.554 4.894 4.340 -0.000 0.000 0.255 31 L C 0.463 177.343 176.870 0.017 0.000 1.080 31 L CA 0.260 55.102 54.840 0.003 0.000 0.960 31 L CB 0.524 42.610 42.059 0.046 0.000 1.326 31 L HN 0.772 nan 8.230 nan 0.000 0.441 32 G N 1.660 110.448 108.800 -0.021 0.000 4.222 32 G HA2 0.431 4.391 3.960 -0.000 0.000 0.301 32 G HA3 0.431 4.391 3.960 -0.000 0.000 0.301 32 G C -0.242 174.663 174.900 0.007 0.000 1.171 32 G CA 0.461 45.566 45.100 0.010 0.000 0.937 32 G HN 0.644 nan 8.290 nan 0.000 0.557 33 S N -1.274 114.429 115.700 0.004 0.000 2.607 33 S HA 0.802 5.272 4.470 -0.000 0.000 0.273 33 S C -0.032 174.577 174.600 0.015 0.000 1.148 33 S CA -0.278 57.927 58.200 0.008 0.000 0.833 33 S CB 1.547 64.743 63.200 -0.006 0.000 1.130 33 S HN 0.944 nan 8.310 nan 0.000 0.470 34 A N 0.942 123.773 122.820 0.017 0.000 2.507 34 A HA 0.524 4.844 4.320 -0.000 0.000 0.235 34 A C 0.147 177.741 177.584 0.017 0.000 1.070 34 A CA -0.389 51.660 52.037 0.021 0.000 0.768 34 A CB -0.568 18.444 19.000 0.020 0.000 1.011 34 A HN 0.786 nan 8.150 nan 0.000 0.502 35 I N 2.003 122.585 120.570 0.021 0.000 2.312 35 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 35 I C -0.526 175.597 176.117 0.010 0.000 1.031 35 I CA -0.246 61.065 61.300 0.018 0.000 1.293 35 I CB 0.791 38.808 38.000 0.028 0.000 1.403 35 I HN 0.833 nan 8.210 nan 0.000 0.484 36 D N 2.785 123.188 120.400 0.006 0.000 2.579 36 D HA 0.241 4.881 4.640 -0.000 0.000 0.257 36 D C 0.181 176.482 176.300 0.001 0.000 1.176 36 D CA -0.658 53.343 54.000 0.001 0.000 0.914 36 D CB 0.886 41.686 40.800 0.000 0.000 1.431 36 D HN 0.205 nan 8.370 nan 0.000 0.454 37 D N -0.225 120.174 120.400 -0.002 0.000 2.170 37 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 37 D C 1.276 177.574 176.300 -0.003 0.000 1.004 37 D CA 1.309 55.307 54.000 -0.003 0.000 0.860 37 D CB -0.122 40.674 40.800 -0.005 0.000 0.931 37 D HN 0.364 nan 8.370 nan 0.000 0.448 38 N N 0.072 118.769 118.700 -0.005 0.000 2.058 38 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 38 N C 2.119 177.624 175.510 -0.009 0.000 1.037 38 N CA 0.623 53.668 53.050 -0.008 0.000 0.848 38 N CB -0.520 37.962 38.487 -0.009 0.000 1.021 38 N HN 0.092 nan 8.380 nan 0.000 0.422 39 V N 1.995 121.904 119.914 -0.008 0.000 2.252 39 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 39 V C 2.495 178.587 176.094 -0.002 0.000 1.056 39 V CA 2.072 64.366 62.300 -0.010 0.000 1.022 39 V CB -1.093 30.727 31.823 -0.005 0.000 0.641 39 V HN 0.324 nan 8.190 nan 0.000 0.445 40 A N 0.237 123.061 122.820 0.007 0.000 1.940 40 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 40 A C 2.021 179.613 177.584 0.012 0.000 1.176 40 A CA 2.073 54.120 52.037 0.017 0.000 0.631 40 A CB -0.681 18.332 19.000 0.022 0.000 0.814 40 A HN 0.618 nan 8.150 nan 0.000 0.446 41 N N -0.204 118.498 118.700 0.003 0.000 2.309 41 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 41 N C 1.952 177.460 175.510 -0.004 0.000 1.018 41 N CA 1.371 54.420 53.050 -0.001 0.000 0.876 41 N CB -0.341 38.142 38.487 -0.006 0.000 0.972 41 N HN 0.523 nan 8.380 nan 0.000 0.434 42 S N 0.722 116.417 115.700 -0.009 0.000 2.371 42 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 42 S C 1.981 176.576 174.600 -0.008 0.000 1.029 42 S CA 0.310 58.500 58.200 -0.016 0.000 0.978 42 S CB -0.108 63.075 63.200 -0.028 0.000 0.833 42 S HN 0.179 nan 8.310 nan 0.000 0.466 43 I N 1.219 121.789 120.570 -0.000 0.000 2.226 43 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 43 I C 2.325 178.460 176.117 0.029 0.000 1.100 43 I CA 1.050 62.358 61.300 0.013 0.000 1.374 43 I CB -0.435 37.578 38.000 0.022 0.000 1.057 43 I HN 0.216 nan 8.210 nan 0.000 0.413 44 V N 1.015 120.945 119.914 0.028 0.000 2.343 44 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 44 V C 2.612 178.729 176.094 0.038 0.000 1.051 44 V CA 2.280 64.600 62.300 0.033 0.000 1.036 44 V CB -0.733 31.102 31.823 0.019 0.000 0.654 44 V HN 0.598 nan 8.190 nan 0.000 0.451 45 S N -0.500 115.216 115.700 0.027 0.000 2.442 45 S HA -0.259 4.211 4.470 -0.000 0.000 0.236 45 S C 1.806 176.449 174.600 0.073 0.000 1.007 45 S CA 1.436 59.657 58.200 0.034 0.000 0.965 45 S CB -0.360 62.841 63.200 0.003 0.000 0.773 45 S HN 0.719 nan 8.310 nan 0.000 0.504 46 Q N 0.778 120.619 119.800 0.068 0.000 2.123 46 Q HA 0.234 4.574 4.340 -0.000 0.000 0.196 46 Q C 2.216 178.306 176.000 0.149 0.000 0.958 46 Q CA 0.998 56.869 55.803 0.113 0.000 0.841 46 Q CB -0.362 28.415 28.738 0.065 0.000 0.915 46 Q HN 0.507 nan 8.270 nan 0.000 0.455 47 L N 0.564 121.848 121.223 0.101 0.000 2.191 47 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 47 L C 2.073 179.007 176.870 0.108 0.000 1.103 47 L CA 0.860 55.756 54.840 0.093 0.000 0.769 47 L CB -0.302 41.803 42.059 0.077 0.000 0.908 47 L HN 0.262 nan 8.230 nan 0.000 0.438 48 L N -1.916 119.382 121.223 0.125 0.000 2.341 48 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 48 L C 2.336 179.303 176.870 0.162 0.000 1.115 48 L CA 0.468 55.388 54.840 0.132 0.000 0.820 48 L CB -0.274 41.849 42.059 0.107 0.000 0.944 48 L HN 0.190 nan 8.230 nan 0.000 0.452 49 F N 0.851 120.818 119.950 0.028 0.000 2.179 49 F HA -0.059 4.469 4.527 0.001 0.000 0.292 49 F C 2.088 177.901 175.800 0.022 0.000 1.089 49 F CA 1.220 59.233 58.000 0.022 0.000 1.295 49 F CB -0.126 38.882 39.000 0.014 0.000 1.041 49 F HN -0.160 nan 8.300 nan 0.000 0.487 50 L N 0.049 121.251 121.223 -0.034 0.000 2.131 50 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 50 L C 2.654 179.448 176.870 -0.127 0.000 1.092 50 L CA 1.114 55.875 54.840 -0.131 0.000 0.759 50 L CB -1.110 40.954 42.059 0.008 0.000 0.903 50 L HN 0.247 nan 8.230 nan 0.000 0.435 51 A N -0.237 122.550 122.820 -0.056 0.000 2.014 51 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 51 A C 2.455 179.999 177.584 -0.066 0.000 1.163 51 A CA 1.313 53.328 52.037 -0.036 0.000 0.652 51 A CB -0.384 18.628 19.000 0.021 0.000 0.808 51 A HN 0.372 nan 8.150 nan 0.000 0.449 52 A N -0.361 122.395 122.820 -0.105 0.000 2.021 52 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 52 A C 1.802 179.278 177.584 -0.179 0.000 1.163 52 A CA 1.113 53.083 52.037 -0.111 0.000 0.676 52 A CB -0.253 18.697 19.000 -0.083 0.000 0.818 52 A HN 0.546 nan 8.150 nan 0.000 0.453 53 E N -0.982 119.040 120.200 -0.297 0.000 2.435 53 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 53 E C -0.712 175.796 176.600 -0.152 0.000 1.029 53 E CA 0.596 56.832 56.400 -0.272 0.000 0.865 53 E CB 0.226 29.684 29.700 -0.403 0.000 0.833 53 E HN 0.474 nan 8.360 nan 0.000 0.510 54 D N -0.967 119.360 120.400 -0.121 0.000 2.342 54 D HA -0.009 4.631 4.640 -0.000 0.000 0.154 54 D C -2.522 173.742 176.300 -0.060 0.000 1.159 54 D CA -0.741 53.214 54.000 -0.076 0.000 1.206 54 D CB 0.724 41.484 40.800 -0.066 0.000 1.872 54 D HN -0.190 nan 8.370 nan 0.000 0.617 55 P HA 0.031 nan 4.420 nan 0.000 0.258 55 P C 0.354 177.631 177.300 -0.038 0.000 1.319 55 P CA 0.425 63.498 63.100 -0.044 0.000 0.785 55 P CB 0.630 32.303 31.700 -0.045 0.000 1.252 56 E N -0.396 119.784 120.200 -0.033 0.000 2.279 56 E HA 0.096 4.446 4.350 -0.000 0.000 0.199 56 E C 0.666 177.255 176.600 -0.018 0.000 0.893 56 E CA 0.315 56.700 56.400 -0.026 0.000 0.978 56 E CB -0.279 29.407 29.700 -0.024 0.000 0.964 56 E HN 0.142 nan 8.360 nan 0.000 0.486 57 K N 2.898 123.287 120.400 -0.018 0.000 2.485 57 K HA 0.012 4.332 4.320 -0.000 0.000 0.277 57 K C 0.724 177.322 176.600 -0.003 0.000 0.990 57 K CA 0.255 56.536 56.287 -0.009 0.000 0.994 57 K CB 0.380 32.872 32.500 -0.012 0.000 0.906 57 K HN 0.279 nan 8.250 nan 0.000 0.488 58 E N 2.369 122.575 120.200 0.011 0.000 2.351 58 E HA 0.433 4.783 4.350 -0.000 0.000 0.255 58 E C -0.180 176.439 176.600 0.032 0.000 1.188 58 E CA -0.644 55.769 56.400 0.021 0.000 0.940 58 E CB 0.751 30.471 29.700 0.032 0.000 1.094 58 E HN 0.353 nan 8.360 nan 0.000 0.474 59 I N 0.469 121.065 120.570 0.043 0.000 2.646 59 I HA 0.258 4.428 4.170 -0.000 0.000 0.299 59 I C -0.678 175.493 176.117 0.090 0.000 1.036 59 I CA -0.971 60.362 61.300 0.056 0.000 1.074 59 I CB 2.310 40.337 38.000 0.046 0.000 1.258 59 I HN 0.420 nan 8.210 nan 0.000 0.430 60 S N 5.067 120.835 115.700 0.114 0.000 2.473 60 S HA 0.607 5.077 4.470 -0.000 0.000 0.307 60 S C -0.952 173.776 174.600 0.213 0.000 1.094 60 S CA -0.437 57.887 58.200 0.207 0.000 1.070 60 S CB 1.699 65.100 63.200 0.334 0.000 1.019 60 S HN 0.349 nan 8.310 nan 0.000 0.480 61 L N 4.562 125.949 121.223 0.273 0.000 2.319 61 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 61 L C -1.833 175.285 176.870 0.413 0.000 1.005 61 L CA -0.434 54.557 54.840 0.252 0.000 0.828 61 L CB 0.422 42.569 42.059 0.146 0.000 1.227 61 L HN 0.521 nan 8.230 nan 0.000 0.415 62 Y N 5.768 126.102 120.300 0.057 0.000 2.313 62 Y HA 0.541 5.092 4.550 0.001 0.000 0.332 62 Y C 0.146 176.075 175.900 0.049 0.000 1.071 62 Y CA -1.098 57.038 58.100 0.060 0.000 1.169 62 Y CB 1.003 39.502 38.460 0.066 0.000 1.192 62 Y HN 0.406 nan 8.280 nan 0.000 0.487 63 I N 3.532 124.204 120.570 0.169 0.000 2.465 63 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 63 I C -0.526 175.644 176.117 0.087 0.000 1.014 63 I CA -0.678 60.689 61.300 0.113 0.000 1.093 63 I CB 1.808 39.862 38.000 0.091 0.000 1.267 63 I HN 0.512 nan 8.210 nan 0.000 0.431 64 N N 4.164 122.910 118.700 0.078 0.000 2.969 64 N HA 0.291 5.031 4.740 -0.000 0.000 0.230 64 N C -1.537 174.005 175.510 0.053 0.000 1.397 64 N CA -0.305 52.783 53.050 0.064 0.000 0.762 64 N CB 1.138 39.668 38.487 0.072 0.000 1.495 64 N HN 0.689 nan 8.380 nan 0.000 0.583 65 S N 1.428 117.158 115.700 0.049 0.000 2.550 65 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 65 S C -2.635 171.989 174.600 0.039 0.000 1.145 65 S CA -0.916 57.309 58.200 0.042 0.000 0.852 65 S CB 2.556 65.781 63.200 0.042 0.000 1.119 65 S HN 0.181 nan 8.310 nan 0.000 0.465 66 P HA 0.313 nan 4.420 nan 0.000 0.249 66 P C 0.950 178.267 177.300 0.028 0.000 1.229 66 P CA 1.059 64.177 63.100 0.031 0.000 0.788 66 P CB -0.286 31.435 31.700 0.036 0.000 1.072 67 G N -1.112 107.709 108.800 0.035 0.000 2.428 67 G HA2 0.274 4.234 3.960 -0.000 0.000 0.202 67 G HA3 0.274 4.234 3.960 -0.000 0.000 0.202 67 G C -0.235 174.686 174.900 0.035 0.000 1.247 67 G CA -0.324 44.801 45.100 0.041 0.000 1.020 67 G HN 0.603 nan 8.290 nan 0.000 0.529 68 G N -1.724 107.094 108.800 0.031 0.000 2.513 68 G HA2 0.575 4.535 3.960 -0.000 0.000 0.182 68 G HA3 0.575 4.535 3.960 -0.000 0.000 0.182 68 G C 0.130 175.030 174.900 0.001 0.000 1.190 68 G CA 0.829 45.940 45.100 0.017 0.000 0.987 68 G HN 2.179 nan 8.290 nan 0.000 0.479 69 S N -0.105 115.590 115.700 -0.007 0.000 2.537 69 S HA 0.228 4.698 4.470 -0.000 0.000 0.286 69 S C 1.837 176.410 174.600 -0.045 0.000 1.299 69 S CA -0.064 58.122 58.200 -0.023 0.000 1.067 69 S CB -0.037 63.153 63.200 -0.018 0.000 0.864 69 S HN 0.429 nan 8.310 nan 0.000 0.494 70 I N 3.941 124.469 120.570 -0.070 0.000 2.315 70 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 70 I C 2.537 178.589 176.117 -0.108 0.000 1.117 70 I CA 1.577 62.806 61.300 -0.118 0.000 1.404 70 I CB -0.516 37.404 38.000 -0.133 0.000 1.071 70 I HN 0.810 nan 8.210 nan 0.000 0.419 71 T N -1.637 112.876 114.554 -0.068 0.000 3.023 71 T HA 0.113 4.462 4.350 -0.000 0.000 0.266 71 T C 1.833 176.519 174.700 -0.023 0.000 1.093 71 T CA 0.692 62.763 62.100 -0.048 0.000 1.129 71 T CB -0.050 68.797 68.868 -0.035 0.000 0.899 71 T HN 0.292 nan 8.240 nan 0.000 0.491 72 A N 1.447 124.257 122.820 -0.018 0.000 1.970 72 A HA 0.452 4.771 4.320 -0.000 0.000 0.216 72 A C 2.565 180.163 177.584 0.024 0.000 1.170 72 A CA 1.054 53.093 52.037 0.004 0.000 0.645 72 A CB -1.276 17.725 19.000 0.003 0.000 0.816 72 A HN 0.559 nan 8.150 nan 0.000 0.447 73 G N -0.486 108.320 108.800 0.009 0.000 2.404 73 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 73 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 73 G C 1.477 176.437 174.900 0.100 0.000 1.174 73 G CA 1.214 46.343 45.100 0.048 0.000 0.780 73 G HN 0.297 nan 8.290 nan 0.000 0.537 74 M N 1.551 121.165 119.600 0.024 0.000 2.080 74 M HA 0.018 4.498 4.480 -0.000 0.000 0.260 74 M C 3.003 179.408 176.300 0.175 0.000 1.068 74 M CA 1.137 56.489 55.300 0.086 0.000 1.109 74 M CB -1.610 30.983 32.600 -0.011 0.000 1.342 74 M HN 0.305 nan 8.290 nan 0.000 0.405 75 A N 0.694 123.573 122.820 0.098 0.000 1.884 75 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 75 A C 2.344 179.994 177.584 0.110 0.000 1.197 75 A CA 2.020 54.108 52.037 0.084 0.000 0.637 75 A CB -1.033 17.993 19.000 0.044 0.000 0.827 75 A HN 0.489 nan 8.150 nan 0.000 0.450 76 I N -2.257 118.388 120.570 0.124 0.000 2.179 76 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 76 I C 2.500 178.717 176.117 0.167 0.000 1.088 76 I CA 1.913 63.288 61.300 0.125 0.000 1.357 76 I CB -0.497 37.577 38.000 0.125 0.000 1.051 76 I HN 0.580 nan 8.210 nan 0.000 0.409 77 Y N 1.922 122.293 120.300 0.118 0.000 2.207 77 Y HA -0.325 4.225 4.550 -0.000 0.000 0.287 77 Y C 1.992 177.960 175.900 0.114 0.000 1.156 77 Y CA 1.899 60.085 58.100 0.144 0.000 1.182 77 Y CB -0.210 38.409 38.460 0.264 0.000 0.979 77 Y HN 0.176 nan 8.280 nan 0.000 0.521 78 D N -1.099 119.443 120.400 0.236 0.000 2.317 78 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 78 D C 1.874 178.210 176.300 0.061 0.000 0.966 78 D CA 1.425 55.503 54.000 0.130 0.000 0.876 78 D CB -0.011 40.898 40.800 0.182 0.000 0.927 78 D HN 0.399 nan 8.370 nan 0.000 0.519 79 T N -0.256 114.330 114.554 0.054 0.000 3.035 79 T HA 0.069 4.419 4.350 -0.000 0.000 0.259 79 T C 2.011 176.756 174.700 0.075 0.000 1.078 79 T CA 0.239 62.381 62.100 0.069 0.000 1.132 79 T CB 0.139 69.036 68.868 0.049 0.000 0.900 79 T HN 0.089 nan 8.240 nan 0.000 0.480 80 M N 0.936 120.536 119.600 -0.002 0.000 2.159 80 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 80 M C 2.475 178.735 176.300 -0.068 0.000 1.063 80 M CA 1.289 56.564 55.300 -0.043 0.000 1.110 80 M CB -0.164 32.373 32.600 -0.104 0.000 1.374 80 M HN 0.081 nan 8.290 nan 0.000 0.411 81 Q N -0.662 119.070 119.800 -0.113 0.000 2.049 81 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 81 Q C 1.958 177.966 176.000 0.014 0.000 0.971 81 Q CA 1.463 57.211 55.803 -0.091 0.000 0.833 81 Q CB -0.825 27.834 28.738 -0.131 0.000 0.896 81 Q HN 0.500 nan 8.270 nan 0.000 0.434 82 F N 2.450 122.365 119.950 -0.057 0.000 2.065 82 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 82 F C 1.345 177.130 175.800 -0.024 0.000 1.112 82 F CA 0.636 58.620 58.000 -0.028 0.000 1.212 82 F CB -0.215 38.778 39.000 -0.012 0.000 0.975 82 F HN 0.058 nan 8.300 nan 0.000 0.476 83 I N -0.443 120.176 120.570 0.081 0.000 2.938 83 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 83 I C 1.173 177.220 176.117 -0.116 0.000 1.182 83 I CA -0.481 60.803 61.300 -0.028 0.000 1.388 83 I CB 0.669 38.722 38.000 0.088 0.000 1.390 83 I HN 0.109 nan 8.210 nan 0.000 0.600 84 K N 2.329 122.660 120.400 -0.116 0.000 2.044 84 K HA 0.143 4.463 4.320 -0.000 0.000 0.204 84 K C -1.473 175.092 176.600 -0.059 0.000 1.049 84 K CA 0.438 56.665 56.287 -0.100 0.000 0.945 84 K CB -1.533 30.910 32.500 -0.095 0.000 0.724 84 K HN 0.541 nan 8.250 nan 0.000 0.440 85 P HA -0.068 nan 4.420 nan 0.000 0.264 85 P C -0.767 176.523 177.300 -0.016 0.000 1.179 85 P CA 0.675 63.763 63.100 -0.020 0.000 0.763 85 P CB 0.426 32.121 31.700 -0.008 0.000 0.806 86 K N 1.087 121.481 120.400 -0.009 0.000 2.237 86 K HA 0.389 4.709 4.320 -0.000 0.000 0.270 86 K C -0.578 176.028 176.600 0.011 0.000 1.015 86 K CA -0.627 55.655 56.287 -0.007 0.000 0.949 86 K CB 0.707 33.205 32.500 -0.003 0.000 0.976 86 K HN 0.144 nan 8.250 nan 0.000 0.472 87 V N 2.115 122.034 119.914 0.008 0.000 2.448 87 V HA 0.202 4.322 4.120 -0.000 0.000 0.295 87 V C -0.567 175.552 176.094 0.041 0.000 1.025 87 V CA -0.758 61.561 62.300 0.031 0.000 0.859 87 V CB 1.773 33.608 31.823 0.021 0.000 0.988 87 V HN 0.766 nan 8.190 nan 0.000 0.431 88 S N 2.743 118.496 115.700 0.089 0.000 2.489 88 S HA 0.694 5.164 4.470 -0.000 0.000 0.291 88 S C 0.105 174.787 174.600 0.136 0.000 1.151 88 S CA -0.695 57.576 58.200 0.117 0.000 1.082 88 S CB 1.634 64.968 63.200 0.224 0.000 1.019 88 S HN 0.932 nan 8.310 nan 0.000 0.492 89 T N -0.166 114.442 114.554 0.090 0.000 2.807 89 T HA 0.737 5.087 4.350 -0.000 0.000 0.279 89 T C -0.662 174.102 174.700 0.106 0.000 0.993 89 T CA -0.664 61.493 62.100 0.094 0.000 0.970 89 T CB 0.292 69.186 68.868 0.042 0.000 0.950 89 T HN 0.254 nan 8.240 nan 0.000 0.441 90 I N 2.650 123.254 120.570 0.057 0.000 2.406 90 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 90 I C 0.132 176.237 176.117 -0.020 0.000 0.999 90 I CA -0.823 60.462 61.300 -0.024 0.000 1.124 90 I CB 1.608 39.406 38.000 -0.337 0.000 1.289 90 I HN 0.950 nan 8.210 nan 0.000 0.441 91 C N 7.811 127.115 119.300 0.007 0.000 2.307 91 C HA 0.692 5.152 4.460 -0.000 0.000 0.340 91 C C -0.039 174.953 174.990 0.003 0.000 1.275 91 C CA -0.571 58.459 59.018 0.019 0.000 1.811 91 C CB -0.651 27.106 27.740 0.028 0.000 2.372 91 C HN 0.786 nan 8.230 nan 0.000 0.531 92 I N 7.370 127.950 120.570 0.018 0.000 2.493 92 I HA 0.589 4.759 4.170 -0.000 0.000 0.279 92 I C 0.685 176.824 176.117 0.037 0.000 1.045 92 I CA 1.171 62.483 61.300 0.019 0.000 1.106 92 I CB 0.589 38.603 38.000 0.024 0.000 1.216 92 I HN 1.045 nan 8.210 nan 0.000 0.459 93 G N 6.526 115.344 108.800 0.030 0.000 4.731 93 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.266 93 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.266 93 G C -0.336 174.585 174.900 0.036 0.000 1.635 93 G CA 0.283 45.403 45.100 0.033 0.000 1.229 93 G HN 0.740 nan 8.290 nan 0.000 0.663 94 M N 0.588 120.213 119.600 0.042 0.000 2.365 94 M HA 0.823 5.303 4.480 -0.000 0.000 0.287 94 M C -1.361 174.966 176.300 0.044 0.000 1.154 94 M CA 0.328 55.655 55.300 0.046 0.000 0.941 94 M CB 2.096 34.728 32.600 0.052 0.000 1.704 94 M HN 2.022 nan 8.290 nan 0.000 0.479 95 A N 3.583 126.426 122.820 0.038 0.000 2.522 95 A HA 0.932 5.252 4.320 -0.000 0.000 0.285 95 A C -1.094 176.498 177.584 0.013 0.000 1.198 95 A CA -0.083 51.975 52.037 0.035 0.000 0.742 95 A CB 0.412 19.436 19.000 0.040 0.000 1.176 95 A HN 1.332 nan 8.150 nan 0.000 0.444 96 A N 1.726 124.545 122.820 -0.001 0.000 2.337 96 A HA 0.896 5.216 4.320 -0.000 0.000 0.331 96 A C 0.877 178.428 177.584 -0.055 0.000 1.137 96 A CA 0.392 52.388 52.037 -0.068 0.000 0.807 96 A CB 0.897 19.837 19.000 -0.101 0.000 1.250 96 A HN 2.433 nan 8.150 nan 0.000 0.468 97 S N 0.318 115.952 115.700 -0.110 0.000 4.112 97 S HA -0.280 4.190 4.470 -0.000 0.000 0.602 97 S C 1.596 176.244 174.600 0.081 0.000 1.939 97 S CA 1.862 60.068 58.200 0.009 0.000 4.230 97 S CB -1.105 62.146 63.200 0.085 0.000 0.245 97 S HN 0.935 nan 8.310 nan 0.000 0.530 98 M N 1.792 121.436 119.600 0.073 0.000 2.358 98 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 98 M C 2.225 178.618 176.300 0.154 0.000 1.064 98 M CA 2.031 57.385 55.300 0.090 0.000 1.093 98 M CB -2.145 30.468 32.600 0.022 0.000 1.401 98 M HN 0.713 nan 8.290 nan 0.000 0.440 99 G N -0.700 108.163 108.800 0.104 0.000 2.403 99 G HA2 0.019 3.979 3.960 -0.000 0.000 0.216 99 G HA3 0.019 3.979 3.960 -0.000 0.000 0.216 99 G C 1.609 176.573 174.900 0.107 0.000 1.154 99 G CA 0.818 45.978 45.100 0.099 0.000 0.784 99 G HN 0.531 nan 8.290 nan 0.000 0.538 100 A N 0.286 123.162 122.820 0.093 0.000 1.968 100 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 100 A C 2.085 179.738 177.584 0.116 0.000 1.169 100 A CA 1.247 53.329 52.037 0.075 0.000 0.638 100 A CB -0.465 18.555 19.000 0.033 0.000 0.812 100 A HN 0.362 nan 8.150 nan 0.000 0.446 101 F N 0.587 120.550 119.950 0.021 0.000 2.075 101 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 101 F C 1.903 177.746 175.800 0.072 0.000 1.113 101 F CA 1.822 59.840 58.000 0.030 0.000 1.218 101 F CB -0.269 38.733 39.000 0.003 0.000 0.984 101 F HN 0.138 nan 8.300 nan 0.000 0.472 102 L N -0.279 121.096 121.223 0.252 0.000 2.083 102 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 102 L C 2.428 179.330 176.870 0.054 0.000 1.083 102 L CA 1.031 55.978 54.840 0.178 0.000 0.752 102 L CB -0.832 41.356 42.059 0.215 0.000 0.899 102 L HN 0.321 nan 8.230 nan 0.000 0.433 103 L N 0.496 121.747 121.223 0.045 0.000 2.012 103 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 103 L C 2.517 179.368 176.870 -0.032 0.000 1.073 103 L CA 2.150 57.001 54.840 0.017 0.000 0.748 103 L CB -0.780 41.294 42.059 0.025 0.000 0.891 103 L HN 0.134 nan 8.230 nan 0.000 0.431 104 A N -0.822 121.956 122.820 -0.069 0.000 2.225 104 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 104 A C 2.160 179.667 177.584 -0.128 0.000 1.164 104 A CA 1.217 53.192 52.037 -0.104 0.000 0.710 104 A CB -0.981 17.942 19.000 -0.129 0.000 0.780 104 A HN 0.612 nan 8.150 nan 0.000 0.473 105 A N -0.478 122.272 122.820 -0.118 0.000 2.275 105 A HA 0.489 4.809 4.320 -0.000 0.000 0.212 105 A C 1.322 178.867 177.584 -0.064 0.000 1.201 105 A CA 0.499 52.497 52.037 -0.066 0.000 0.843 105 A CB -0.648 18.380 19.000 0.047 0.000 0.873 105 A HN 0.644 nan 8.150 nan 0.000 0.492 106 G N -0.104 108.663 108.800 -0.056 0.000 2.594 106 G HA2 0.354 4.314 3.960 -0.000 0.000 0.243 106 G HA3 0.354 4.314 3.960 -0.000 0.000 0.243 106 G C -0.013 174.845 174.900 -0.071 0.000 1.229 106 G CA -0.200 44.868 45.100 -0.052 0.000 0.843 106 G HN 0.357 nan 8.290 nan 0.000 0.578 107 E N 0.066 120.230 120.200 -0.061 0.000 2.765 107 E HA -0.055 4.295 4.350 -0.000 0.000 0.256 107 E C 0.533 177.084 176.600 -0.082 0.000 0.935 107 E CA 0.061 56.424 56.400 -0.061 0.000 0.954 107 E CB 0.438 30.114 29.700 -0.040 0.000 0.908 107 E HN 0.327 nan 8.360 nan 0.000 0.500 108 K N 3.687 124.044 120.400 -0.072 0.000 2.430 108 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 108 K C 0.869 177.417 176.600 -0.087 0.000 1.063 108 K CA 1.331 57.571 56.287 -0.078 0.000 1.071 108 K CB -0.331 32.135 32.500 -0.058 0.000 0.899 108 K HN 0.703 nan 8.250 nan 0.000 0.473 109 G N 4.081 112.806 108.800 -0.125 0.000 2.195 109 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.224 109 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.224 109 G C 0.196 174.959 174.900 -0.228 0.000 0.990 109 G CA 0.094 45.114 45.100 -0.134 0.000 0.639 109 G HN 0.535 nan 8.290 nan 0.000 0.514 110 K N 0.462 120.694 120.400 -0.279 0.000 2.758 110 K HA 0.258 4.578 4.320 -0.000 0.000 0.208 110 K C 0.357 176.605 176.600 -0.586 0.000 1.091 110 K CA -0.315 55.730 56.287 -0.403 0.000 1.059 110 K CB 0.808 33.263 32.500 -0.075 0.000 0.801 110 K HN 0.380 nan 8.250 nan 0.000 0.470 111 R N 0.810 120.923 120.500 -0.645 0.000 2.275 111 R HA 0.349 4.689 4.340 -0.000 0.000 0.326 111 R C -0.722 175.284 176.300 -0.490 0.000 0.973 111 R CA -0.448 55.406 56.100 -0.409 0.000 0.854 111 R CB 0.657 30.833 30.300 -0.205 0.000 1.156 111 R HN -0.020 nan 8.270 nan 0.000 0.487 112 Y N 0.736 121.017 120.300 -0.032 0.000 2.699 112 Y HA 0.825 5.375 4.550 -0.000 0.000 0.326 112 Y C 0.263 176.138 175.900 -0.043 0.000 1.141 112 Y CA -1.288 56.788 58.100 -0.039 0.000 1.246 112 Y CB 1.556 39.982 38.460 -0.058 0.000 1.426 112 Y HN 0.534 nan 8.280 nan 0.000 0.559 113 A N 0.571 123.478 122.820 0.145 0.000 2.560 113 A HA 0.535 4.855 4.320 -0.000 0.000 0.300 113 A C -1.697 175.912 177.584 0.040 0.000 1.062 113 A CA -0.826 51.247 52.037 0.060 0.000 0.767 113 A CB 0.359 19.385 19.000 0.043 0.000 1.288 113 A HN 0.675 nan 8.150 nan 0.000 0.396 114 L N 2.750 123.979 121.223 0.011 0.000 2.439 114 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 114 L C -1.276 175.600 176.870 0.010 0.000 1.179 114 L CA -1.619 53.222 54.840 0.001 0.000 0.828 114 L CB 0.322 42.373 42.059 -0.013 0.000 1.106 114 L HN 0.526 nan 8.230 nan 0.000 0.467 115 P HA -0.252 nan 4.420 nan 0.000 0.224 115 P C 0.233 177.539 177.300 0.011 0.000 1.153 115 P CA 1.804 64.910 63.100 0.010 0.000 0.947 115 P CB 0.025 31.728 31.700 0.006 0.000 0.790 116 N N -1.750 116.955 118.700 0.009 0.000 2.327 116 N HA 0.118 4.858 4.740 -0.000 0.000 0.231 116 N C -0.107 175.410 175.510 0.012 0.000 1.130 116 N CA -0.036 53.019 53.050 0.008 0.000 0.845 116 N CB -0.044 38.446 38.487 0.004 0.000 1.073 116 N HN 0.019 nan 8.380 nan 0.000 0.496 117 S N 0.533 116.243 115.700 0.016 0.000 2.585 117 S HA 0.142 4.612 4.470 -0.000 0.000 0.273 117 S C -0.158 174.459 174.600 0.027 0.000 1.339 117 S CA -0.291 57.922 58.200 0.022 0.000 1.028 117 S CB 0.796 64.009 63.200 0.022 0.000 0.906 117 S HN 0.278 nan 8.310 nan 0.000 0.528 118 E N 1.859 122.081 120.200 0.036 0.000 2.266 118 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 118 E C -1.689 174.947 176.600 0.060 0.000 0.879 118 E CA -0.784 55.647 56.400 0.053 0.000 0.762 118 E CB 1.596 31.332 29.700 0.060 0.000 1.199 118 E HN 0.435 nan 8.360 nan 0.000 0.422 119 V N 4.053 124.002 119.914 0.058 0.000 2.656 119 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 119 V C -0.314 175.771 176.094 -0.016 0.000 1.051 119 V CA -0.870 61.442 62.300 0.020 0.000 0.893 119 V CB 1.792 33.614 31.823 -0.002 0.000 0.999 119 V HN 0.708 nan 8.190 nan 0.000 0.426 120 M N 6.504 126.040 119.600 -0.106 0.000 2.326 120 M HA 0.669 5.149 4.480 -0.000 0.000 0.292 120 M C -1.722 174.382 176.300 -0.328 0.000 1.081 120 M CA -0.551 54.556 55.300 -0.321 0.000 0.919 120 M CB 1.960 34.230 32.600 -0.549 0.000 1.634 120 M HN 0.837 nan 8.290 nan 0.000 0.451 121 I N 2.559 122.928 120.570 -0.334 0.000 2.545 121 I HA 0.726 4.896 4.170 -0.000 0.000 0.292 121 I C -1.083 174.957 176.117 -0.129 0.000 1.040 121 I CA -0.509 60.673 61.300 -0.197 0.000 1.068 121 I CB 2.227 40.153 38.000 -0.123 0.000 1.251 121 I HN 0.916 nan 8.210 nan 0.000 0.424 122 H N 2.698 121.692 119.070 -0.127 0.000 2.948 122 H HA 0.446 5.002 4.556 -0.000 0.000 0.315 122 H C -1.677 173.607 175.328 -0.072 0.000 1.360 122 H CA -1.278 54.703 56.048 -0.111 0.000 1.125 122 H CB 1.301 30.981 29.762 -0.138 0.000 1.844 122 H HN 0.763 nan 8.280 nan 0.000 0.529 123 Q N 0.483 120.237 119.800 -0.077 0.000 2.306 123 Q HA 0.451 4.791 4.340 -0.000 0.000 0.241 123 Q C -2.595 173.215 176.000 -0.317 0.000 0.948 123 Q CA -1.858 53.857 55.803 -0.148 0.000 0.886 123 Q CB 0.703 29.380 28.738 -0.102 0.000 1.227 123 Q HN 0.340 nan 8.270 nan 0.000 0.457 124 P HA 0.016 nan 4.420 nan 0.000 0.270 124 P C -1.051 176.130 177.300 -0.198 0.000 1.227 124 P CA 0.126 63.105 63.100 -0.201 0.000 0.788 124 P CB 0.443 32.065 31.700 -0.130 0.000 0.926 125 L N 0.376 121.503 121.223 -0.161 0.000 2.354 125 L HA 0.895 5.235 4.340 -0.000 0.000 0.264 125 L C 0.672 177.495 176.870 -0.077 0.000 1.008 125 L CA -0.432 54.337 54.840 -0.119 0.000 0.819 125 L CB 2.247 44.238 42.059 -0.114 0.000 1.339 125 L HN 0.594 nan 8.230 nan 0.000 0.420 126 G N -0.046 108.719 108.800 -0.060 0.000 2.428 126 G HA2 0.645 4.605 3.960 -0.000 0.000 0.305 126 G HA3 0.645 4.605 3.960 -0.000 0.000 0.305 126 G C -1.561 173.318 174.900 -0.035 0.000 1.260 126 G CA 0.038 45.112 45.100 -0.045 0.000 0.853 126 G HN 0.914 nan 8.290 nan 0.000 0.480 127 G N -1.683 107.100 108.800 -0.029 0.000 2.673 127 G HA2 0.850 4.810 3.960 -0.000 0.000 0.292 127 G HA3 0.850 4.810 3.960 -0.000 0.000 0.292 127 G C -1.220 173.667 174.900 -0.021 0.000 1.450 127 G CA 0.549 45.635 45.100 -0.024 0.000 0.837 127 G HN 1.887 nan 8.290 nan 0.000 0.505 128 A N 0.092 122.901 122.820 -0.018 0.000 2.422 128 A HA 0.877 5.197 4.320 -0.000 0.000 0.302 128 A C -0.882 176.694 177.584 -0.013 0.000 1.041 128 A CA -0.658 51.369 52.037 -0.016 0.000 0.708 128 A CB 2.346 21.337 19.000 -0.016 0.000 1.257 128 A HN 0.871 nan 8.150 nan 0.000 0.414 129 Q N 0.963 120.756 119.800 -0.011 0.000 2.309 129 Q HA 0.582 4.922 4.340 -0.000 0.000 0.254 129 Q C -0.191 175.804 176.000 -0.009 0.000 0.938 129 Q CA 0.686 56.483 55.803 -0.009 0.000 0.789 129 Q CB 1.537 30.270 28.738 -0.009 0.000 1.313 129 Q HN 2.173 nan 8.270 nan 0.000 0.438 130 G N 2.095 110.890 108.800 -0.008 0.000 2.366 130 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.190 130 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.190 130 G C -1.290 173.606 174.900 -0.007 0.000 1.299 130 G CA -0.875 44.221 45.100 -0.007 0.000 1.056 130 G HN 0.495 nan 8.290 nan 0.000 0.468 131 Q N 0.127 119.922 119.800 -0.007 0.000 2.394 131 Q HA 0.492 4.832 4.340 -0.000 0.000 0.248 131 Q C 1.683 177.679 176.000 -0.007 0.000 0.992 131 Q CA 0.121 55.920 55.803 -0.006 0.000 0.888 131 Q CB 1.518 30.253 28.738 -0.006 0.000 1.257 131 Q HN 0.945 nan 8.270 nan 0.000 0.462 132 A N 2.017 124.833 122.820 -0.006 0.000 1.958 132 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 132 A C 2.033 179.613 177.584 -0.007 0.000 1.178 132 A CA 2.371 54.404 52.037 -0.007 0.000 0.642 132 A CB -0.710 18.287 19.000 -0.006 0.000 0.816 132 A HN 0.830 nan 8.150 nan 0.000 0.453 133 T N -0.382 114.168 114.554 -0.007 0.000 2.788 133 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 133 T C 1.720 176.415 174.700 -0.008 0.000 1.044 133 T CA 1.818 63.914 62.100 -0.007 0.000 1.139 133 T CB -0.210 68.654 68.868 -0.006 0.000 0.867 133 T HN 0.720 nan 8.240 nan 0.000 0.454 134 E N 0.161 120.356 120.200 -0.009 0.000 2.216 134 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 134 E C 2.029 178.622 176.600 -0.011 0.000 0.988 134 E CA 0.439 56.833 56.400 -0.010 0.000 0.834 134 E CB -0.035 29.660 29.700 -0.009 0.000 0.772 134 E HN 0.465 nan 8.360 nan 0.000 0.479 135 I N 1.064 121.628 120.570 -0.011 0.000 2.353 135 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 135 I C 2.559 178.668 176.117 -0.013 0.000 1.119 135 I CA 0.999 62.292 61.300 -0.012 0.000 1.417 135 I CB -0.084 37.909 38.000 -0.011 0.000 1.078 135 I HN 0.139 nan 8.210 nan 0.000 0.421 136 E N 1.727 121.920 120.200 -0.012 0.000 2.072 136 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 136 E C 2.362 178.954 176.600 -0.013 0.000 0.985 136 E CA 1.107 57.500 56.400 -0.012 0.000 0.801 136 E CB 0.030 29.724 29.700 -0.010 0.000 0.750 136 E HN 0.429 nan 8.360 nan 0.000 0.452 137 I N 1.056 121.619 120.570 -0.013 0.000 2.264 137 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 137 I C 2.521 178.628 176.117 -0.016 0.000 1.111 137 I CA 1.104 62.396 61.300 -0.013 0.000 1.382 137 I CB -0.296 37.696 38.000 -0.012 0.000 1.060 137 I HN 0.218 nan 8.210 nan 0.000 0.418 138 A N 0.608 123.418 122.820 -0.017 0.000 1.854 138 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 138 A C 2.581 180.151 177.584 -0.023 0.000 1.192 138 A CA 1.445 53.469 52.037 -0.021 0.000 0.611 138 A CB -0.956 18.032 19.000 -0.021 0.000 0.832 138 A HN 0.384 nan 8.150 nan 0.000 0.442 139 A N -0.008 122.799 122.820 -0.022 0.000 1.958 139 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 139 A C 2.093 179.663 177.584 -0.023 0.000 1.178 139 A CA 2.176 54.199 52.037 -0.023 0.000 0.642 139 A CB -0.515 18.474 19.000 -0.019 0.000 0.816 139 A HN 0.582 nan 8.150 nan 0.000 0.453 140 K N -1.222 119.166 120.400 -0.021 0.000 2.103 140 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 140 K C 2.343 178.929 176.600 -0.024 0.000 1.052 140 K CA 1.317 57.592 56.287 -0.020 0.000 0.945 140 K CB -0.122 32.368 32.500 -0.016 0.000 0.722 140 K HN 0.530 nan 8.250 nan 0.000 0.443 141 R N 1.437 121.922 120.500 -0.026 0.000 2.066 141 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 141 R C 2.154 178.431 176.300 -0.038 0.000 1.131 141 R CA 1.173 57.255 56.100 -0.030 0.000 0.955 141 R CB -0.306 29.976 30.300 -0.029 0.000 0.851 141 R HN 0.147 nan 8.270 nan 0.000 0.432 142 I N 0.349 120.895 120.570 -0.040 0.000 2.252 142 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 142 I C 1.722 177.810 176.117 -0.048 0.000 1.102 142 I CA 1.127 62.398 61.300 -0.049 0.000 1.385 142 I CB 0.085 38.054 38.000 -0.051 0.000 1.064 142 I HN 0.290 nan 8.210 nan 0.000 0.414 143 L N 0.033 121.232 121.223 -0.039 0.000 2.191 143 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 143 L C 2.364 179.215 176.870 -0.033 0.000 1.103 143 L CA 0.961 55.781 54.840 -0.034 0.000 0.769 143 L CB -0.392 41.651 42.059 -0.027 0.000 0.908 143 L HN 0.329 nan 8.230 nan 0.000 0.438 144 L N -0.727 120.477 121.223 -0.033 0.000 2.095 144 L HA -0.161 4.179 4.340 -0.000 0.000 0.204 144 L C 2.370 179.215 176.870 -0.041 0.000 1.080 144 L CA 0.962 55.783 54.840 -0.031 0.000 0.759 144 L CB -0.102 41.941 42.059 -0.027 0.000 0.914 144 L HN 0.270 nan 8.230 nan 0.000 0.439 145 L N -0.933 120.258 121.223 -0.053 0.000 2.217 145 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 145 L C 2.713 179.535 176.870 -0.080 0.000 1.107 145 L CA 0.626 55.421 54.840 -0.074 0.000 0.783 145 L CB -0.585 41.422 42.059 -0.086 0.000 0.919 145 L HN 0.283 nan 8.230 nan 0.000 0.442 146 R N 0.572 121.033 120.500 -0.064 0.000 2.096 146 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 146 R C 1.496 177.773 176.300 -0.038 0.000 1.127 146 R CA 1.763 57.830 56.100 -0.056 0.000 0.968 146 R CB -0.123 30.149 30.300 -0.047 0.000 0.861 146 R HN 0.337 nan 8.270 nan 0.000 0.440 147 D N -0.304 120.077 120.400 -0.032 0.000 2.162 147 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 147 D C 1.761 178.051 176.300 -0.016 0.000 0.967 147 D CA 0.965 54.955 54.000 -0.017 0.000 0.840 147 D CB 0.049 40.840 40.800 -0.014 0.000 0.972 147 D HN 0.164 nan 8.370 nan 0.000 0.482 148 K N 0.263 120.642 120.400 -0.034 0.000 2.148 148 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 148 K C 1.860 178.440 176.600 -0.034 0.000 1.050 148 K CA 0.708 56.974 56.287 -0.034 0.000 0.942 148 K CB 0.028 32.495 32.500 -0.055 0.000 0.724 148 K HN 0.122 nan 8.250 nan 0.000 0.446 149 L N 0.816 121.998 121.223 -0.068 0.000 2.072 149 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 149 L C 1.866 178.796 176.870 0.101 0.000 1.079 149 L CA 0.841 55.649 54.840 -0.053 0.000 0.752 149 L CB -0.550 41.393 42.059 -0.193 0.000 0.906 149 L HN 0.178 nan 8.230 nan 0.000 0.436 150 N N 0.435 119.166 118.700 0.053 0.000 2.289 150 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 150 N C 1.659 177.210 175.510 0.069 0.000 1.016 150 N CA 1.044 54.137 53.050 0.072 0.000 0.872 150 N CB -0.108 38.404 38.487 0.042 0.000 0.973 150 N HN 0.355 nan 8.380 nan 0.000 0.433 151 K N -0.009 120.424 120.400 0.054 0.000 2.062 151 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 151 K C 1.763 178.399 176.600 0.061 0.000 1.051 151 K CA 0.659 56.974 56.287 0.046 0.000 0.941 151 K CB 0.036 32.556 32.500 0.032 0.000 0.719 151 K HN -0.022 nan 8.250 nan 0.000 0.440 152 V N 1.814 121.784 119.914 0.093 0.000 2.548 152 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 152 V C 2.117 178.239 176.094 0.048 0.000 1.055 152 V CA 1.312 63.665 62.300 0.088 0.000 1.065 152 V CB -0.359 31.534 31.823 0.115 0.000 0.681 152 V HN 0.264 nan 8.190 nan 0.000 0.462 153 L N -0.089 121.193 121.223 0.100 0.000 2.156 153 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 153 L C 2.692 179.585 176.870 0.038 0.000 1.095 153 L CA 1.224 56.102 54.840 0.063 0.000 0.770 153 L CB -0.587 41.560 42.059 0.146 0.000 0.914 153 L HN 0.362 nan 8.230 nan 0.000 0.439 154 A N 0.178 123.022 122.820 0.039 0.000 1.877 154 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 154 A C 2.104 179.683 177.584 -0.008 0.000 1.186 154 A CA 1.745 53.788 52.037 0.010 0.000 0.620 154 A CB -0.449 18.559 19.000 0.014 0.000 0.822 154 A HN 0.445 nan 8.150 nan 0.000 0.443 155 E N -0.649 119.553 120.200 0.004 0.000 2.077 155 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 155 E C 2.213 178.804 176.600 -0.015 0.000 0.989 155 E CA 1.072 57.472 56.400 -0.001 0.000 0.800 155 E CB -0.164 29.547 29.700 0.018 0.000 0.746 155 E HN 0.354 nan 8.360 nan 0.000 0.452 156 R N 0.130 120.619 120.500 -0.020 0.000 2.193 156 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 156 R C 2.336 178.611 176.300 -0.040 0.000 1.055 156 R CA 1.572 57.650 56.100 -0.037 0.000 0.995 156 R CB -0.459 29.802 30.300 -0.066 0.000 0.893 156 R HN 0.359 nan 8.270 nan 0.000 0.459 157 T N -4.534 109.997 114.554 -0.039 0.000 3.023 157 T HA 0.228 4.578 4.350 -0.000 0.000 0.249 157 T C 1.458 176.097 174.700 -0.102 0.000 1.050 157 T CA 0.834 62.898 62.100 -0.060 0.000 1.088 157 T CB 0.680 69.515 68.868 -0.054 0.000 0.946 157 T HN 0.307 nan 8.240 nan 0.000 0.480 158 G N 1.041 109.788 108.800 -0.088 0.000 2.194 158 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 158 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 158 G C 0.002 174.830 174.900 -0.120 0.000 0.987 158 G CA -0.092 44.954 45.100 -0.091 0.000 0.635 158 G HN 0.647 nan 8.290 nan 0.000 0.520 159 Q N 1.313 121.011 119.800 -0.171 0.000 2.299 159 Q HA 0.441 4.781 4.340 -0.000 0.000 0.246 159 Q C -2.203 173.743 176.000 -0.091 0.000 0.935 159 Q CA -1.397 54.289 55.803 -0.196 0.000 0.887 159 Q CB 1.763 30.284 28.738 -0.362 0.000 1.223 159 Q HN 0.397 nan 8.270 nan 0.000 0.439 160 P HA 0.067 nan 4.420 nan 0.000 0.279 160 P C 0.605 177.904 177.300 -0.003 0.000 1.252 160 P CA -0.419 62.665 63.100 -0.026 0.000 0.811 160 P CB 1.073 32.759 31.700 -0.023 0.000 1.035 161 L N 2.130 123.357 121.223 0.007 0.000 2.013 161 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 161 L C 2.421 179.305 176.870 0.023 0.000 1.073 161 L CA 2.150 57.001 54.840 0.019 0.000 0.753 161 L CB -0.987 41.081 42.059 0.015 0.000 0.890 161 L HN 0.410 nan 8.230 nan 0.000 0.432 162 E N -1.425 118.785 120.200 0.016 0.000 2.204 162 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 162 E C 2.060 178.677 176.600 0.027 0.000 0.990 162 E CA 1.258 57.669 56.400 0.018 0.000 0.821 162 E CB 0.033 29.739 29.700 0.011 0.000 0.750 162 E HN 0.431 nan 8.360 nan 0.000 0.477 163 V N 0.643 120.575 119.914 0.031 0.000 2.379 163 V HA -0.185 3.934 4.120 -0.000 0.000 0.243 163 V C 2.049 178.200 176.094 0.095 0.000 1.035 163 V CA 0.881 63.212 62.300 0.052 0.000 1.035 163 V CB -0.207 31.634 31.823 0.031 0.000 0.673 163 V HN 0.334 nan 8.190 nan 0.000 0.457 164 I N 0.319 120.948 120.570 0.097 0.000 2.315 164 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 164 I C 2.427 178.600 176.117 0.093 0.000 1.125 164 I CA 1.798 63.182 61.300 0.141 0.000 1.392 164 I CB -0.925 37.142 38.000 0.112 0.000 1.065 164 I HN 0.527 nan 8.210 nan 0.000 0.424 165 E N 0.898 121.134 120.200 0.060 0.000 2.008 165 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 165 E C 2.454 179.074 176.600 0.033 0.000 0.986 165 E CA 0.820 57.243 56.400 0.037 0.000 0.807 165 E CB -0.056 29.658 29.700 0.024 0.000 0.766 165 E HN 0.233 nan 8.360 nan 0.000 0.450 166 R N 0.349 120.871 120.500 0.036 0.000 2.105 166 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 166 R C 1.398 177.718 176.300 0.035 0.000 1.135 166 R CA 1.861 57.980 56.100 0.031 0.000 0.967 166 R CB -0.068 30.251 30.300 0.032 0.000 0.861 166 R HN 0.175 nan 8.270 nan 0.000 0.442 167 D N -0.945 119.488 120.400 0.055 0.000 2.310 167 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 167 D C 1.310 177.611 176.300 0.000 0.000 0.965 167 D CA 1.522 55.548 54.000 0.044 0.000 0.879 167 D CB 0.232 41.098 40.800 0.109 0.000 0.921 167 D HN 0.425 nan 8.370 nan 0.000 0.510 168 T N -3.459 111.102 114.554 0.013 0.000 3.044 168 T HA 0.066 4.416 4.350 -0.000 0.000 0.260 168 T C 1.257 175.960 174.700 0.005 0.000 1.019 168 T CA -0.177 61.925 62.100 0.003 0.000 0.921 168 T CB 0.401 69.282 68.868 0.021 0.000 1.053 168 T HN -0.176 nan 8.240 nan 0.000 0.533 169 D N 1.876 122.278 120.400 0.003 0.000 2.203 169 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 169 D C 0.921 177.219 176.300 -0.005 0.000 0.997 169 D CA 1.245 55.243 54.000 -0.003 0.000 0.863 169 D CB 0.264 41.065 40.800 0.002 0.000 0.928 169 D HN 0.489 nan 8.370 nan 0.000 0.458 170 R N -0.680 119.821 120.500 0.002 0.000 2.855 170 R HA 0.291 4.631 4.340 -0.000 0.000 0.266 170 R C -1.243 175.056 176.300 -0.002 0.000 1.034 170 R CA -0.947 55.158 56.100 0.010 0.000 0.944 170 R CB 0.798 31.108 30.300 0.016 0.000 1.219 170 R HN -0.095 nan 8.270 nan 0.000 0.474 171 D N 1.611 122.011 120.400 -0.001 0.000 2.520 171 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 171 D C -0.459 175.705 176.300 -0.226 0.000 1.160 171 D CA 1.063 54.976 54.000 -0.145 0.000 0.877 171 D CB 0.138 40.881 40.800 -0.096 0.000 1.150 171 D HN 0.313 nan 8.370 nan 0.000 0.494 172 N N 2.777 121.245 118.700 -0.386 0.000 2.483 172 N HA 0.244 4.984 4.740 -0.000 0.000 0.267 172 N C -1.277 173.986 175.510 -0.412 0.000 0.998 172 N CA -0.609 52.274 53.050 -0.279 0.000 0.918 172 N CB 0.564 38.932 38.487 -0.198 0.000 1.215 172 N HN 0.061 nan 8.380 nan 0.000 0.500 173 F N 2.477 122.380 119.950 -0.079 0.000 2.415 173 F HA 0.453 4.979 4.527 -0.000 0.000 0.348 173 F C 0.409 176.164 175.800 -0.075 0.000 1.119 173 F CA -0.442 57.512 58.000 -0.076 0.000 1.069 173 F CB 1.405 40.373 39.000 -0.054 0.000 1.124 173 F HN 0.134 nan 8.300 nan 0.000 0.472 174 K N 1.491 121.945 120.400 0.089 0.000 2.375 174 K HA 0.554 4.874 4.320 -0.000 0.000 0.249 174 K C -0.428 176.200 176.600 0.046 0.000 0.942 174 K CA -0.949 55.357 56.287 0.031 0.000 0.806 174 K CB 2.207 34.679 32.500 -0.047 0.000 1.227 174 K HN 0.682 nan 8.250 nan 0.000 0.430 175 S N 0.294 116.015 115.700 0.035 0.000 2.661 175 S HA 0.278 4.748 4.470 -0.000 0.000 0.265 175 S C 1.206 175.823 174.600 0.028 0.000 1.225 175 S CA -0.191 58.027 58.200 0.030 0.000 0.986 175 S CB 1.123 64.338 63.200 0.024 0.000 1.008 175 S HN 0.689 nan 8.310 nan 0.000 0.565 176 A N 0.133 122.969 122.820 0.026 0.000 1.969 176 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 176 A C 1.962 179.564 177.584 0.031 0.000 1.169 176 A CA 1.403 53.457 52.037 0.028 0.000 0.635 176 A CB -1.036 17.979 19.000 0.026 0.000 0.810 176 A HN 0.860 nan 8.150 nan 0.000 0.445 177 E N 0.179 120.397 120.200 0.029 0.000 2.107 177 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 177 E C 1.884 178.508 176.600 0.040 0.000 0.982 177 E CA 1.337 57.755 56.400 0.031 0.000 0.809 177 E CB -0.156 29.560 29.700 0.026 0.000 0.756 177 E HN 0.736 nan 8.360 nan 0.000 0.459 178 E N 0.293 120.517 120.200 0.040 0.000 2.152 178 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 178 E C 1.977 178.618 176.600 0.069 0.000 0.983 178 E CA 0.718 57.149 56.400 0.051 0.000 0.818 178 E CB -0.042 29.678 29.700 0.033 0.000 0.758 178 E HN 0.249 nan 8.360 nan 0.000 0.467 179 A N 1.313 124.163 122.820 0.050 0.000 1.898 179 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 179 A C 2.141 179.778 177.584 0.087 0.000 1.181 179 A CA 0.769 52.842 52.037 0.061 0.000 0.620 179 A CB -0.409 18.610 19.000 0.033 0.000 0.819 179 A HN 0.208 nan 8.150 nan 0.000 0.442 180 L N 0.457 121.716 121.223 0.060 0.000 2.046 180 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 180 L C 2.084 178.987 176.870 0.055 0.000 1.077 180 L CA 2.384 57.252 54.840 0.046 0.000 0.747 180 L CB -0.719 41.359 42.059 0.032 0.000 0.896 180 L HN 0.528 nan 8.230 nan 0.000 0.432 181 E N -2.027 118.217 120.200 0.073 0.000 2.204 181 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 181 E C 1.886 178.542 176.600 0.092 0.000 0.989 181 E CA 1.077 57.519 56.400 0.070 0.000 0.824 181 E CB -0.202 29.544 29.700 0.076 0.000 0.756 181 E HN 0.556 nan 8.360 nan 0.000 0.477 182 Y N 0.182 120.480 120.300 -0.003 0.000 2.286 182 Y HA 0.017 4.567 4.550 -0.000 0.000 0.293 182 Y C 1.624 177.518 175.900 -0.011 0.000 1.124 182 Y CA 1.569 59.667 58.100 -0.005 0.000 1.178 182 Y CB 0.659 39.117 38.460 -0.002 0.000 1.010 182 Y HN 0.094 nan 8.280 nan 0.000 0.536 183 G N -1.070 107.777 108.800 0.079 0.000 2.148 183 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.157 183 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.157 183 G C 0.792 175.714 174.900 0.036 0.000 1.012 183 G CA 0.252 45.356 45.100 0.006 0.000 0.677 183 G HN 0.339 nan 8.290 nan 0.000 0.506 184 L N 0.022 121.299 121.223 0.089 0.000 2.127 184 L HA 0.360 4.700 4.340 -0.000 0.000 0.203 184 L C 1.826 178.697 176.870 0.002 0.000 1.080 184 L CA 1.472 56.346 54.840 0.057 0.000 0.768 184 L CB -0.265 41.841 42.059 0.078 0.000 0.924 184 L HN 0.594 nan 8.230 nan 0.000 0.444 185 I N -5.494 115.075 120.570 -0.001 0.000 3.264 185 I HA 0.385 4.555 4.170 -0.000 0.000 0.309 185 I C -0.054 176.029 176.117 -0.057 0.000 1.099 185 I CA -0.798 60.479 61.300 -0.039 0.000 0.989 185 I CB 1.550 39.539 38.000 -0.019 0.000 1.250 185 I HN -0.228 nan 8.210 nan 0.000 0.478 186 D N 0.073 120.408 120.400 -0.108 0.000 2.525 186 D HA 0.160 4.800 4.640 -0.000 0.000 0.248 186 D C 0.020 176.284 176.300 -0.060 0.000 1.000 186 D CA 0.883 54.819 54.000 -0.107 0.000 0.923 186 D CB 0.862 41.551 40.800 -0.186 0.000 1.101 186 D HN 0.467 nan 8.370 nan 0.000 0.493 187 K N 0.625 120.999 120.400 -0.044 0.000 2.502 187 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 187 K C -1.490 175.188 176.600 0.131 0.000 0.938 187 K CA -0.523 55.804 56.287 0.067 0.000 0.819 187 K CB 2.135 34.724 32.500 0.149 0.000 1.333 187 K HN -0.201 nan 8.250 nan 0.000 0.434 188 I N 5.563 126.190 120.570 0.096 0.000 2.291 188 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 188 I C 0.049 176.207 176.117 0.069 0.000 1.050 188 I CA -0.763 60.584 61.300 0.079 0.000 1.245 188 I CB 0.789 38.816 38.000 0.045 0.000 1.405 188 I HN 0.427 nan 8.210 nan 0.000 0.478 189 L N 6.550 127.808 121.223 0.058 0.000 2.453 189 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 189 L C 1.297 178.160 176.870 -0.012 0.000 1.182 189 L CA 0.209 55.044 54.840 -0.010 0.000 0.858 189 L CB 0.801 42.805 42.059 -0.092 0.000 1.120 189 L HN 0.748 nan 8.230 nan 0.000 0.474 190 T N -1.674 112.870 114.554 -0.016 0.000 3.479 190 T HA 0.292 4.642 4.350 -0.000 0.000 0.197 190 T C 0.370 175.059 174.700 -0.019 0.000 0.912 190 T CA 0.405 62.499 62.100 -0.011 0.000 1.281 190 T CB 0.588 69.455 68.868 -0.003 0.000 1.588 190 T HN 0.705 nan 8.240 nan 0.000 0.389 191 H N 0.000 119.060 119.070 -0.017 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 191 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 191 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496