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 2gf0_1_C DATA FIRST_RESID 6 DATA SEQUENCE NDYRVVVFGA GGVGKSSLVL RFVKGTFRDT YIPTIEDTYR QVISCDKSVC DATA SEQUENCE TLQITDTTGS HQFPAMQRLS ISKGHAFILV FSVTSKQSLE ELGPIYKLIV DATA SEQUENCE QIKGSVEDIP VMLVGNKCDE TQREVDTREA QAVAQEWKCA FMETSAKMNY DATA SEQUENCE NVKELFQELL TLETRRNMSL N 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.557 175.510 0.079 0.000 1.280 6 N CA 0.000 53.080 53.050 0.051 0.000 0.885 6 N CB 0.000 38.513 38.487 0.043 0.000 1.341 7 D N 0.569 121.029 120.400 0.100 0.000 2.339 7 D HA 0.148 4.791 4.640 0.005 0.000 0.245 7 D C -1.212 175.219 176.300 0.218 0.000 1.115 7 D CA 0.515 54.596 54.000 0.134 0.000 0.917 7 D CB 0.633 41.494 40.800 0.102 0.000 1.192 7 D HN 0.450 nan 8.370 nan 0.000 0.428 8 Y N 1.139 121.500 120.300 0.103 0.000 2.328 8 Y HA 0.326 4.879 4.550 0.005 0.000 0.337 8 Y C -0.246 175.777 175.900 0.206 0.000 0.966 8 Y CA -0.705 57.490 58.100 0.157 0.000 1.136 8 Y CB 0.839 39.329 38.460 0.049 0.000 1.170 8 Y HN 0.099 nan 8.280 nan 0.000 0.470 9 R N 5.199 125.641 120.500 -0.097 0.000 2.295 9 R HA 0.580 4.924 4.340 0.005 0.000 0.324 9 R C -1.515 174.540 176.300 -0.409 0.000 0.968 9 R CA -0.902 55.046 56.100 -0.253 0.000 0.837 9 R CB 1.685 31.743 30.300 -0.404 0.000 1.133 9 R HN 0.417 nan 8.270 nan 0.000 0.450 10 V N 4.364 124.154 119.914 -0.206 0.000 2.417 10 V HA 0.342 4.465 4.120 0.005 0.000 0.291 10 V C -0.144 175.846 176.094 -0.172 0.000 1.024 10 V CA -0.780 61.403 62.300 -0.195 0.000 0.861 10 V CB 2.079 33.930 31.823 0.047 0.000 0.985 10 V HN 0.430 nan 8.190 nan 0.000 0.436 11 V N 5.557 125.313 119.914 -0.263 0.000 2.459 11 V HA 0.481 4.604 4.120 0.005 0.000 0.295 11 V C -0.208 175.769 176.094 -0.196 0.000 1.029 11 V CA -0.652 61.507 62.300 -0.236 0.000 0.874 11 V CB 1.969 33.640 31.823 -0.254 0.000 0.985 11 V HN 0.594 nan 8.190 nan 0.000 0.438 12 V N 5.555 125.343 119.914 -0.211 0.000 2.370 12 V HA 0.527 4.651 4.120 0.005 0.000 0.283 12 V C -0.517 175.493 176.094 -0.140 0.000 1.023 12 V CA -0.307 61.952 62.300 -0.069 0.000 0.857 12 V CB 0.974 32.822 31.823 0.042 0.000 0.985 12 V HN 0.619 nan 8.190 nan 0.000 0.443 13 F N 1.998 122.050 119.950 0.169 0.000 2.575 13 F HA 0.976 5.506 4.527 0.005 0.000 0.330 13 F C 0.737 176.628 175.800 0.152 0.000 1.056 13 F CA -0.280 57.811 58.000 0.151 0.000 0.964 13 F CB 2.261 41.346 39.000 0.142 0.000 1.258 13 F HN 0.742 nan 8.300 nan 0.000 0.484 14 G N -0.110 108.922 108.800 0.387 0.000 2.345 14 G HA2 0.526 4.489 3.960 0.005 0.000 0.310 14 G HA3 0.526 4.489 3.960 0.005 0.000 0.310 14 G C -1.718 173.316 174.900 0.223 0.000 1.476 14 G CA -0.516 44.749 45.100 0.275 0.000 0.978 14 G HN 0.858 nan 8.290 nan 0.000 0.656 15 A N -0.332 122.603 122.820 0.192 0.000 2.448 15 A HA 0.681 5.004 4.320 0.005 0.000 0.239 15 A C 1.380 179.051 177.584 0.145 0.000 1.080 15 A CA 0.875 53.007 52.037 0.159 0.000 0.779 15 A CB 0.075 19.159 19.000 0.141 0.000 1.026 15 A HN 2.382 nan 8.150 nan 0.000 0.499 16 G N -0.832 108.044 108.800 0.126 0.000 2.305 16 G HA2 0.504 4.467 3.960 0.005 0.000 0.243 16 G HA3 0.504 4.467 3.960 0.005 0.000 0.243 16 G C 1.182 176.136 174.900 0.089 0.000 1.288 16 G CA 0.477 45.638 45.100 0.102 0.000 0.901 16 G HN 2.322 nan 8.290 nan 0.000 0.516 17 G N 0.054 108.907 108.800 0.089 0.000 2.194 17 G HA2 -0.223 3.741 3.960 0.005 0.000 0.236 17 G HA3 -0.223 3.741 3.960 0.005 0.000 0.236 17 G C 1.274 176.233 174.900 0.098 0.000 0.987 17 G CA 0.758 45.908 45.100 0.083 0.000 0.635 17 G HN 1.958 nan 8.290 nan 0.000 0.520 18 V N -1.824 118.156 119.914 0.110 0.000 3.129 18 V HA 0.543 4.666 4.120 0.005 0.000 0.259 18 V C 1.881 178.030 176.094 0.091 0.000 1.116 18 V CA 1.739 64.101 62.300 0.102 0.000 1.127 18 V CB -0.103 31.792 31.823 0.121 0.000 0.742 18 V HN 2.279 nan 8.190 nan 0.000 0.474 19 G N 0.207 109.075 108.800 0.113 0.000 2.141 19 G HA2 -0.201 3.763 3.960 0.005 0.000 0.164 19 G HA3 -0.201 3.763 3.960 0.005 0.000 0.164 19 G C 0.525 175.498 174.900 0.122 0.000 1.009 19 G CA 0.285 45.461 45.100 0.127 0.000 0.677 19 G HN 0.473 nan 8.290 nan 0.000 0.508 20 K N 0.464 120.937 120.400 0.122 0.000 2.009 20 K HA -0.061 4.263 4.320 0.005 0.000 0.210 20 K C 2.605 179.278 176.600 0.121 0.000 1.049 20 K CA 1.794 58.154 56.287 0.122 0.000 0.929 20 K CB -0.266 32.313 32.500 0.133 0.000 0.714 20 K HN 0.296 nan 8.250 nan 0.000 0.440 21 S N 0.760 116.532 115.700 0.119 0.000 2.382 21 S HA -0.097 4.376 4.470 0.005 0.000 0.228 21 S C 2.118 176.751 174.600 0.056 0.000 1.027 21 S CA 1.233 59.484 58.200 0.084 0.000 0.991 21 S CB -0.129 63.131 63.200 0.100 0.000 0.823 21 S HN 0.217 nan 8.310 nan 0.000 0.469 22 S N 1.688 117.449 115.700 0.102 0.000 2.368 22 S HA 0.028 4.501 4.470 0.005 0.000 0.225 22 S C 1.800 176.510 174.600 0.185 0.000 1.030 22 S CA 0.897 59.191 58.200 0.157 0.000 0.999 22 S CB -0.395 62.977 63.200 0.286 0.000 0.844 22 S HN 0.352 nan 8.310 nan 0.000 0.459 23 L N 0.883 122.205 121.223 0.165 0.000 2.046 23 L HA -0.088 4.255 4.340 0.005 0.000 0.208 23 L C 2.320 179.324 176.870 0.222 0.000 1.077 23 L CA 0.924 55.876 54.840 0.186 0.000 0.747 23 L CB -0.548 41.602 42.059 0.153 0.000 0.896 23 L HN 0.203 nan 8.230 nan 0.000 0.432 24 V N -0.091 119.915 119.914 0.152 0.000 2.358 24 V HA -0.258 3.865 4.120 0.005 0.000 0.246 24 V C 2.327 178.358 176.094 -0.104 0.000 1.047 24 V CA 1.480 63.820 62.300 0.066 0.000 1.035 24 V CB -0.343 31.478 31.823 -0.004 0.000 0.658 24 V HN 0.332 nan 8.190 nan 0.000 0.452 25 L N -0.276 120.856 121.223 -0.151 0.000 2.046 25 L HA -0.169 4.174 4.340 0.005 0.000 0.208 25 L C 2.731 179.564 176.870 -0.062 0.000 1.077 25 L CA 1.610 56.336 54.840 -0.189 0.000 0.747 25 L CB -0.625 41.345 42.059 -0.149 0.000 0.896 25 L HN 0.264 nan 8.230 nan 0.000 0.432 26 R N 0.384 120.916 120.500 0.054 0.000 2.083 26 R HA -0.233 4.110 4.340 0.005 0.000 0.237 26 R C 2.202 178.545 176.300 0.072 0.000 1.137 26 R CA 1.766 57.923 56.100 0.095 0.000 0.951 26 R CB -0.837 29.561 30.300 0.162 0.000 0.851 26 R HN 0.249 nan 8.270 nan 0.000 0.434 27 F N -0.209 119.705 119.950 -0.059 0.000 2.102 27 F HA -0.106 4.424 4.527 0.005 0.000 0.298 27 F C 1.817 177.502 175.800 -0.191 0.000 1.105 27 F CA 1.666 59.582 58.000 -0.141 0.000 1.239 27 F CB -0.415 38.394 39.000 -0.317 0.000 0.991 27 F HN -0.104 nan 8.300 nan 0.000 0.474 28 V N -0.070 119.649 119.914 -0.326 0.000 2.535 28 V HA -0.154 3.969 4.120 0.005 0.000 0.246 28 V C 1.905 177.838 176.094 -0.268 0.000 1.045 28 V CA 1.993 64.060 62.300 -0.389 0.000 1.058 28 V CB -0.449 31.227 31.823 -0.244 0.000 0.689 28 V HN 0.267 nan 8.190 nan 0.000 0.461 29 K N -0.956 119.332 120.400 -0.187 0.000 2.380 29 K HA 0.358 4.681 4.320 0.005 0.000 0.198 29 K C 1.442 177.990 176.600 -0.088 0.000 1.070 29 K CA 0.655 56.869 56.287 -0.122 0.000 1.040 29 K CB 1.133 33.575 32.500 -0.096 0.000 0.903 29 K HN 0.426 nan 8.250 nan 0.000 0.549 30 G N 2.376 111.129 108.800 -0.078 0.000 2.184 30 G HA2 -0.300 3.663 3.960 0.005 0.000 0.264 30 G HA3 -0.300 3.663 3.960 0.005 0.000 0.264 30 G C 0.317 175.226 174.900 0.014 0.000 0.975 30 G CA 0.925 46.004 45.100 -0.034 0.000 0.642 30 G HN 0.419 nan 8.290 nan 0.000 0.536 31 T N -2.190 112.377 114.554 0.022 0.000 2.952 31 T HA 0.769 5.122 4.350 0.005 0.000 0.286 31 T C -0.677 174.108 174.700 0.142 0.000 1.024 31 T CA -0.522 61.611 62.100 0.056 0.000 1.029 31 T CB 2.801 71.672 68.868 0.006 0.000 1.094 31 T HN 1.321 nan 8.240 nan 0.000 0.515 32 F N -0.311 119.631 119.950 -0.014 0.000 2.615 32 F HA 0.678 5.206 4.527 0.002 0.000 0.312 32 F C -0.570 175.227 175.800 -0.005 0.000 1.119 32 F CA -0.580 57.417 58.000 -0.006 0.000 0.979 32 F CB 1.114 40.118 39.000 0.007 0.000 1.266 32 F HN 1.068 nan 8.300 nan 0.000 0.444 33 R N 3.235 123.265 120.500 -0.783 0.000 2.686 33 R HA 0.414 4.757 4.340 0.005 0.000 0.283 33 R C -0.168 175.675 176.300 -0.761 0.000 0.978 33 R CA -0.172 55.625 56.100 -0.505 0.000 0.897 33 R CB 0.892 31.028 30.300 -0.274 0.000 1.192 33 R HN 0.798 nan 8.270 nan 0.000 0.457 34 D N 0.517 120.741 120.400 -0.294 0.000 2.183 34 D HA -0.079 4.564 4.640 0.005 0.000 0.203 34 D C 0.842 177.082 176.300 -0.099 0.000 0.969 34 D CA 2.325 56.249 54.000 -0.127 0.000 0.842 34 D CB 0.290 41.133 40.800 0.072 0.000 0.957 34 D HN 0.773 nan 8.370 nan 0.000 0.484 35 T N -1.402 113.098 114.554 -0.089 0.000 2.918 35 T HA 0.061 4.415 4.350 0.005 0.000 0.302 35 T C 0.203 174.885 174.700 -0.030 0.000 1.045 35 T CA -0.799 61.285 62.100 -0.027 0.000 1.114 35 T CB 0.823 69.678 68.868 -0.021 0.000 0.965 35 T HN 0.061 nan 8.240 nan 0.000 0.540 36 Y N 2.340 122.606 120.300 -0.057 0.000 2.717 36 Y HA 0.285 4.838 4.550 0.004 0.000 0.330 36 Y C -0.058 175.815 175.900 -0.045 0.000 1.217 36 Y CA -0.767 57.306 58.100 -0.045 0.000 1.506 36 Y CB 0.242 38.694 38.460 -0.013 0.000 1.268 36 Y HN 0.668 nan 8.280 nan 0.000 0.561 37 I N 10.182 130.275 120.570 -0.795 0.000 2.307 37 I HA 0.292 4.465 4.170 0.005 0.000 0.287 37 I C -1.811 173.688 176.117 -1.030 0.000 1.054 37 I CA -2.747 58.163 61.300 -0.650 0.000 1.218 37 I CB 1.140 38.932 38.000 -0.347 0.000 1.398 37 I HN 0.553 nan 8.210 nan 0.000 0.475 38 P HA -0.077 nan 4.420 nan 0.000 0.240 38 P C 0.505 177.708 177.300 -0.162 0.000 1.186 38 P CA 0.418 63.233 63.100 -0.475 0.000 0.755 38 P CB -0.843 30.794 31.700 -0.104 0.000 0.870 39 T N -1.861 112.595 114.554 -0.164 0.000 2.908 39 T HA -0.008 4.345 4.350 0.005 0.000 0.325 39 T C 1.291 176.006 174.700 0.026 0.000 1.092 39 T CA -0.126 61.953 62.100 -0.035 0.000 1.125 39 T CB 0.200 69.072 68.868 0.006 0.000 1.016 39 T HN -0.197 nan 8.240 nan 0.000 0.550 40 I N 0.240 120.822 120.570 0.021 0.000 2.512 40 I HA 0.134 4.307 4.170 0.005 0.000 0.247 40 I C 1.383 177.502 176.117 0.004 0.000 1.094 40 I CA 0.422 61.736 61.300 0.023 0.000 1.427 40 I CB -1.151 36.853 38.000 0.008 0.000 1.149 40 I HN 0.712 nan 8.210 nan 0.000 0.438 41 E N 2.886 123.065 120.200 -0.036 0.000 2.708 41 E HA -0.191 4.163 4.350 0.005 0.000 0.260 41 E C 0.190 176.710 176.600 -0.134 0.000 0.937 41 E CA 0.449 56.768 56.400 -0.134 0.000 0.953 41 E CB 0.214 29.778 29.700 -0.226 0.000 0.915 41 E HN 0.374 nan 8.360 nan 0.000 0.487 42 D N 1.436 121.733 120.400 -0.171 0.000 2.469 42 D HA 0.062 4.705 4.640 0.005 0.000 0.213 42 D C -0.499 175.699 176.300 -0.169 0.000 1.135 42 D CA -0.216 53.748 54.000 -0.061 0.000 0.834 42 D CB 0.224 41.035 40.800 0.018 0.000 1.009 42 D HN 0.181 nan 8.370 nan 0.000 0.507 43 T N 0.518 114.792 114.554 -0.466 0.000 2.809 43 T HA 0.445 4.798 4.350 0.005 0.000 0.284 43 T C -1.314 173.028 174.700 -0.597 0.000 0.992 43 T CA -0.395 61.502 62.100 -0.338 0.000 0.957 43 T CB 0.986 69.738 68.868 -0.193 0.000 0.942 43 T HN -0.071 nan 8.240 nan 0.000 0.439 44 Y N 1.479 121.780 120.300 0.003 0.000 2.446 44 Y HA 0.653 5.207 4.550 0.006 0.000 0.345 44 Y C 0.573 176.473 175.900 0.001 0.000 0.984 44 Y CA -1.255 56.844 58.100 -0.002 0.000 1.058 44 Y CB 1.786 40.246 38.460 -0.000 0.000 1.220 44 Y HN 0.321 nan 8.280 nan 0.000 0.455 45 R N 1.984 122.557 120.500 0.123 0.000 2.513 45 R HA 0.423 4.766 4.340 0.005 0.000 0.301 45 R C -1.329 175.000 176.300 0.049 0.000 0.968 45 R CA -0.878 55.263 56.100 0.069 0.000 0.872 45 R CB 2.314 32.632 30.300 0.030 0.000 1.177 45 R HN 0.672 nan 8.270 nan 0.000 0.444 46 Q N 2.337 122.163 119.800 0.045 0.000 2.356 46 Q HA 0.362 4.705 4.340 0.005 0.000 0.270 46 Q C -1.007 175.006 176.000 0.023 0.000 1.058 46 Q CA -0.807 54.998 55.803 0.003 0.000 0.802 46 Q CB 2.347 31.062 28.738 -0.038 0.000 1.303 46 Q HN 0.367 nan 8.270 nan 0.000 0.444 47 V N 5.616 125.532 119.914 0.003 0.000 2.572 47 V HA 0.249 4.373 4.120 0.005 0.000 0.291 47 V C 0.364 176.466 176.094 0.015 0.000 1.039 47 V CA 0.178 62.484 62.300 0.011 0.000 1.055 47 V CB 0.095 31.918 31.823 0.000 0.000 0.969 47 V HN 0.682 nan 8.190 nan 0.000 0.482 48 I N 1.254 121.841 120.570 0.027 0.000 3.145 48 I HA 0.721 4.894 4.170 0.005 0.000 0.313 48 I C -0.132 175.993 176.117 0.013 0.000 1.122 48 I CA -0.761 60.556 61.300 0.028 0.000 0.987 48 I CB 2.278 40.309 38.000 0.051 0.000 1.236 48 I HN 0.449 nan 8.210 nan 0.000 0.453 49 S N 1.711 117.414 115.700 0.006 0.000 2.523 49 S HA 0.533 5.006 4.470 0.005 0.000 0.275 49 S C -0.738 173.851 174.600 -0.018 0.000 1.281 49 S CA -0.297 57.900 58.200 -0.005 0.000 1.050 49 S CB 0.479 63.676 63.200 -0.006 0.000 0.937 49 S HN 0.788 nan 8.310 nan 0.000 0.492 50 C N 5.233 124.521 119.300 -0.020 0.000 2.705 50 C HA 0.437 4.900 4.460 0.005 0.000 0.369 50 C C -1.019 173.953 174.990 -0.029 0.000 1.069 50 C CA -0.507 58.490 59.018 -0.035 0.000 1.260 50 C CB -0.237 27.484 27.740 -0.031 0.000 1.764 50 C HN 1.024 nan 8.230 nan 0.000 0.469 51 D N 4.279 124.657 120.400 -0.036 0.000 2.697 51 D HA -0.187 4.456 4.640 0.005 0.000 0.235 51 D C 0.763 177.053 176.300 -0.018 0.000 1.167 51 D CA 1.586 55.570 54.000 -0.027 0.000 0.656 51 D CB -0.537 40.248 40.800 -0.026 0.000 1.025 51 D HN 0.990 nan 8.370 nan 0.000 0.419 52 K N -2.719 117.671 120.400 -0.016 0.000 3.407 52 K HA -0.247 4.077 4.320 0.005 0.000 0.312 52 K C 0.430 177.025 176.600 -0.008 0.000 1.302 52 K CA 1.332 57.612 56.287 -0.011 0.000 0.931 52 K CB -1.238 31.257 32.500 -0.009 0.000 1.257 52 K HN 0.377 nan 8.250 nan 0.000 0.454 53 S N -0.929 114.766 115.700 -0.009 0.000 3.132 53 S HA 0.754 5.227 4.470 0.005 0.000 0.322 53 S C -1.198 173.399 174.600 -0.004 0.000 1.124 53 S CA -0.190 58.007 58.200 -0.005 0.000 0.906 53 S CB 1.784 64.982 63.200 -0.003 0.000 1.349 53 S HN 0.348 nan 8.310 nan 0.000 0.686 54 V N 0.123 120.037 119.914 0.000 0.000 2.914 54 V HA 0.973 5.097 4.120 0.005 0.000 0.314 54 V C -0.166 175.934 176.094 0.010 0.000 1.084 54 V CA -0.700 61.603 62.300 0.004 0.000 0.963 54 V CB 0.231 32.056 31.823 0.004 0.000 1.025 54 V HN 1.348 nan 8.190 nan 0.000 0.432 55 C N 0.414 119.725 119.300 0.019 0.000 3.336 55 C HA 0.856 5.319 4.460 0.005 0.000 0.339 55 C C -0.135 174.884 174.990 0.048 0.000 1.468 55 C CA -0.150 58.888 59.018 0.034 0.000 1.287 55 C CB 1.154 28.918 27.740 0.039 0.000 1.682 55 C HN 1.048 nan 8.230 nan 0.000 0.451 56 T N 2.369 116.962 114.554 0.065 0.000 2.758 56 T HA 0.516 4.869 4.350 0.005 0.000 0.285 56 T C -0.486 174.283 174.700 0.115 0.000 0.981 56 T CA -0.059 62.084 62.100 0.072 0.000 0.965 56 T CB 1.015 69.916 68.868 0.056 0.000 0.927 56 T HN 0.812 nan 8.240 nan 0.000 0.448 57 L N 4.458 125.756 121.223 0.126 0.000 2.385 57 L HA 0.340 4.683 4.340 0.005 0.000 0.281 57 L C 0.160 177.111 176.870 0.135 0.000 1.106 57 L CA 0.164 55.109 54.840 0.174 0.000 0.856 57 L CB 0.430 42.601 42.059 0.187 0.000 1.186 57 L HN 0.651 nan 8.230 nan 0.000 0.453 58 Q N 5.536 125.409 119.800 0.121 0.000 2.325 58 Q HA 0.540 4.883 4.340 0.005 0.000 0.262 58 Q C -1.393 174.652 176.000 0.076 0.000 0.968 58 Q CA -0.518 55.331 55.803 0.077 0.000 0.877 58 Q CB 1.084 29.843 28.738 0.034 0.000 1.253 58 Q HN 0.774 nan 8.270 nan 0.000 0.448 59 I N 3.184 123.823 120.570 0.115 0.000 2.378 59 I HA 0.290 4.463 4.170 0.005 0.000 0.291 59 I C -0.363 175.834 176.117 0.133 0.000 0.992 59 I CA -0.646 60.738 61.300 0.141 0.000 1.154 59 I CB 2.112 40.234 38.000 0.203 0.000 1.315 59 I HN 0.507 nan 8.210 nan 0.000 0.448 60 T N 3.728 118.312 114.554 0.050 0.000 2.733 60 T HA 0.146 4.499 4.350 0.005 0.000 0.294 60 T C -0.400 174.324 174.700 0.040 0.000 0.956 60 T CA -0.266 61.845 62.100 0.017 0.000 0.987 60 T CB 0.635 69.462 68.868 -0.069 0.000 0.920 60 T HN 0.471 nan 8.240 nan 0.000 0.470 61 D N 3.445 123.922 120.400 0.128 0.000 2.467 61 D HA 0.162 4.805 4.640 0.005 0.000 0.220 61 D C -0.030 176.333 176.300 0.104 0.000 1.103 61 D CA -0.361 53.728 54.000 0.150 0.000 0.886 61 D CB 0.402 41.371 40.800 0.281 0.000 1.025 61 D HN 0.279 nan 8.370 nan 0.000 0.514 62 T N 3.262 117.844 114.554 0.046 0.000 2.867 62 T HA 0.119 4.472 4.350 0.005 0.000 0.297 62 T C 0.392 175.165 174.700 0.122 0.000 0.989 62 T CA 0.064 62.203 62.100 0.065 0.000 1.159 62 T CB 0.563 69.474 68.868 0.072 0.000 0.928 62 T HN 0.307 nan 8.240 nan 0.000 0.538 63 T N 2.960 117.587 114.554 0.121 0.000 2.909 63 T HA 0.634 4.988 4.350 0.005 0.000 0.289 63 T C 0.626 175.404 174.700 0.131 0.000 1.005 63 T CA -0.127 62.050 62.100 0.129 0.000 1.084 63 T CB 1.165 70.099 68.868 0.110 0.000 0.975 63 T HN 1.071 nan 8.240 nan 0.000 0.509 64 G N 0.824 109.698 108.800 0.125 0.000 2.465 64 G HA2 0.095 4.059 3.960 0.005 0.000 0.681 64 G HA3 0.095 4.059 3.960 0.005 0.000 0.681 64 G C 0.433 175.402 174.900 0.115 0.000 1.340 64 G CA -0.109 45.060 45.100 0.115 0.000 0.884 64 G HN 0.881 nan 8.290 nan 0.000 0.650 65 S N -0.718 115.045 115.700 0.104 0.000 2.503 65 S HA 0.204 4.678 4.470 0.005 0.000 0.217 65 S C 0.706 175.419 174.600 0.189 0.000 0.999 65 S CA 1.145 59.408 58.200 0.104 0.000 0.914 65 S CB 0.105 63.335 63.200 0.049 0.000 0.782 65 S HN 1.069 nan 8.310 nan 0.000 0.520 66 H N 1.247 120.358 119.070 0.069 0.000 2.538 66 H HA 0.326 4.886 4.556 0.006 0.000 0.239 66 H C -1.045 174.350 175.328 0.113 0.000 1.401 66 H CA -0.558 55.537 56.048 0.079 0.000 1.499 66 H CB 0.317 30.121 29.762 0.069 0.000 1.624 66 H HN 0.371 nan 8.280 nan 0.000 0.524 67 Q N 2.036 121.877 119.800 0.069 0.000 2.352 67 Q HA 0.059 4.402 4.340 0.005 0.000 0.260 67 Q C -0.588 175.426 176.000 0.022 0.000 0.976 67 Q CA -0.024 55.828 55.803 0.082 0.000 0.881 67 Q CB 1.303 30.117 28.738 0.126 0.000 1.235 67 Q HN 0.374 nan 8.270 nan 0.000 0.419 68 F N 4.062 123.977 119.950 -0.059 0.000 2.420 68 F HA 0.236 4.766 4.527 0.005 0.000 0.352 68 F C -1.844 173.925 175.800 -0.053 0.000 1.108 68 F CA -2.558 55.393 58.000 -0.081 0.000 1.162 68 F CB 1.075 40.047 39.000 -0.047 0.000 1.118 68 F HN 0.465 nan 8.300 nan 0.000 0.510 69 P HA -0.244 nan 4.420 nan 0.000 0.216 69 P C 1.189 178.311 177.300 -0.297 0.000 1.153 69 P CA 2.450 65.286 63.100 -0.441 0.000 0.858 69 P CB 0.020 31.408 31.700 -0.520 0.000 0.789 70 A N -1.475 121.142 122.820 -0.340 0.000 1.969 70 A HA -0.168 4.155 4.320 0.005 0.000 0.218 70 A C 2.227 179.874 177.584 0.105 0.000 1.169 70 A CA 1.803 53.834 52.037 -0.011 0.000 0.635 70 A CB -1.330 17.782 19.000 0.187 0.000 0.810 70 A HN 0.127 nan 8.150 nan 0.000 0.445 71 M N -0.406 119.315 119.600 0.201 0.000 2.175 71 M HA -0.151 4.332 4.480 0.005 0.000 0.264 71 M C 2.133 178.530 176.300 0.162 0.000 1.063 71 M CA 1.666 57.077 55.300 0.185 0.000 1.119 71 M CB -0.315 32.419 32.600 0.223 0.000 1.377 71 M HN 0.518 nan 8.290 nan 0.000 0.415 72 Q N -0.775 119.099 119.800 0.123 0.000 2.050 72 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 72 Q C 2.221 178.270 176.000 0.081 0.000 0.980 72 Q CA 1.811 57.695 55.803 0.135 0.000 0.840 72 Q CB -0.402 28.283 28.738 -0.088 0.000 0.898 72 Q HN 0.538 nan 8.270 nan 0.000 0.424 73 R N 0.850 121.346 120.500 -0.007 0.000 2.083 73 R HA -0.158 4.186 4.340 0.005 0.000 0.237 73 R C 2.176 178.499 176.300 0.037 0.000 1.137 73 R CA 1.170 57.257 56.100 -0.021 0.000 0.951 73 R CB -0.252 30.020 30.300 -0.048 0.000 0.851 73 R HN 0.241 nan 8.270 nan 0.000 0.434 74 L N 0.272 121.533 121.223 0.063 0.000 2.017 74 L HA -0.178 4.165 4.340 0.005 0.000 0.208 74 L C 2.535 179.459 176.870 0.090 0.000 1.073 74 L CA 1.577 56.457 54.840 0.066 0.000 0.745 74 L CB -0.351 41.747 42.059 0.066 0.000 0.894 74 L HN 0.271 nan 8.230 nan 0.000 0.432 75 S N 0.072 115.858 115.700 0.145 0.000 2.370 75 S HA -0.164 4.309 4.470 0.005 0.000 0.226 75 S C 1.908 176.665 174.600 0.261 0.000 1.033 75 S CA 1.349 59.655 58.200 0.178 0.000 1.011 75 S CB -0.285 63.057 63.200 0.237 0.000 0.852 75 S HN 0.291 nan 8.310 nan 0.000 0.457 76 I N 0.970 121.719 120.570 0.299 0.000 2.202 76 I HA -0.154 4.020 4.170 0.005 0.000 0.242 76 I C 2.690 178.936 176.117 0.215 0.000 1.091 76 I CA 1.073 62.540 61.300 0.279 0.000 1.368 76 I CB -0.418 37.560 38.000 -0.036 0.000 1.058 76 I HN 0.286 nan 8.210 nan 0.000 0.410 77 S N 0.891 116.651 115.700 0.100 0.000 2.370 77 S HA -0.225 4.248 4.470 0.005 0.000 0.226 77 S C 2.004 176.629 174.600 0.041 0.000 1.033 77 S CA 1.623 59.859 58.200 0.061 0.000 1.011 77 S CB -0.134 63.084 63.200 0.030 0.000 0.852 77 S HN 0.350 nan 8.310 nan 0.000 0.457 78 K N 0.387 120.798 120.400 0.019 0.000 2.296 78 K HA 0.127 4.450 4.320 0.005 0.000 0.200 78 K C 1.140 177.606 176.600 -0.223 0.000 1.048 78 K CA 0.509 56.754 56.287 -0.070 0.000 0.966 78 K CB -0.203 32.265 32.500 -0.053 0.000 0.754 78 K HN 0.414 nan 8.250 nan 0.000 0.466 79 G N -0.637 108.081 108.800 -0.136 0.000 2.476 79 G HA2 0.108 4.071 3.960 0.005 0.000 0.286 79 G HA3 0.108 4.071 3.960 0.005 0.000 0.286 79 G C -0.391 174.201 174.900 -0.512 0.000 1.177 79 G CA -0.404 44.468 45.100 -0.380 0.000 0.870 79 G HN 0.251 nan 8.290 nan 0.000 0.528 80 H N 0.050 118.792 119.070 -0.546 0.000 2.681 80 H HA 0.505 5.064 4.556 0.005 0.000 0.268 80 H C 1.050 176.036 175.328 -0.570 0.000 0.967 80 H CA 0.557 56.296 56.048 -0.514 0.000 1.233 80 H CB 0.957 30.221 29.762 -0.831 0.000 1.445 80 H HN 0.649 nan 8.280 nan 0.000 0.494 81 A N 0.500 122.824 122.820 -0.826 0.000 2.572 81 A HA 0.602 4.926 4.320 0.005 0.000 0.295 81 A C -1.882 175.098 177.584 -1.006 0.000 1.072 81 A CA -0.554 51.124 52.037 -0.597 0.000 0.691 81 A CB 1.260 20.220 19.000 -0.067 0.000 1.291 81 A HN 0.108 nan 8.150 nan 0.000 0.404 82 F N 0.289 120.296 119.950 0.095 0.000 2.556 82 F HA 0.631 5.161 4.527 0.005 0.000 0.314 82 F C -0.238 175.630 175.800 0.113 0.000 1.106 82 F CA -0.449 57.620 58.000 0.116 0.000 0.911 82 F CB 2.085 41.201 39.000 0.193 0.000 1.190 82 F HN 0.352 nan 8.300 nan 0.000 0.448 83 I N 4.517 125.232 120.570 0.241 0.000 2.382 83 I HA 0.358 4.531 4.170 0.005 0.000 0.286 83 I C -1.011 175.259 176.117 0.254 0.000 1.002 83 I CA -0.491 60.898 61.300 0.148 0.000 1.135 83 I CB 1.411 39.389 38.000 -0.038 0.000 1.288 83 I HN 0.400 nan 8.210 nan 0.000 0.448 84 L N 7.494 128.894 121.223 0.295 0.000 2.283 84 L HA 0.494 4.837 4.340 0.005 0.000 0.281 84 L C -0.550 176.516 176.870 0.326 0.000 1.033 84 L CA -0.734 54.324 54.840 0.363 0.000 0.848 84 L CB 1.219 43.535 42.059 0.428 0.000 1.226 84 L HN 0.281 nan 8.230 nan 0.000 0.429 85 V N 3.913 123.995 119.914 0.280 0.000 2.427 85 V HA 0.486 4.609 4.120 0.005 0.000 0.286 85 V C -0.135 176.131 176.094 0.287 0.000 1.034 85 V CA -0.501 61.919 62.300 0.200 0.000 0.893 85 V CB 1.327 33.218 31.823 0.114 0.000 0.982 85 V HN 0.535 nan 8.190 nan 0.000 0.452 86 F N 1.820 121.844 119.950 0.123 0.000 2.611 86 F HA 0.832 5.361 4.527 0.004 0.000 0.324 86 F C -0.100 175.756 175.800 0.093 0.000 1.061 86 F CA -1.033 57.032 58.000 0.108 0.000 0.954 86 F CB 1.920 40.980 39.000 0.101 0.000 1.301 86 F HN 0.355 nan 8.300 nan 0.000 0.482 87 S N 1.096 116.867 115.700 0.119 0.000 2.480 87 S HA 0.371 4.845 4.470 0.005 0.000 0.286 87 S C 0.885 175.568 174.600 0.139 0.000 1.180 87 S CA -0.269 57.939 58.200 0.013 0.000 1.075 87 S CB 1.229 64.475 63.200 0.077 0.000 0.996 87 S HN 1.260 nan 8.310 nan 0.000 0.487 88 V N 3.194 123.113 119.914 0.009 0.000 2.867 88 V HA -0.020 4.103 4.120 0.005 0.000 0.260 88 V C 1.910 178.089 176.094 0.142 0.000 1.099 88 V CA 2.040 64.435 62.300 0.158 0.000 1.122 88 V CB -1.848 30.019 31.823 0.073 0.000 0.708 88 V HN 0.989 nan 8.190 nan 0.000 0.490 89 T N -2.934 111.679 114.554 0.097 0.000 3.148 89 T HA 0.165 4.518 4.350 0.005 0.000 0.253 89 T C 0.874 175.628 174.700 0.090 0.000 1.134 89 T CA 0.727 62.875 62.100 0.079 0.000 1.051 89 T CB -0.136 68.765 68.868 0.056 0.000 0.959 89 T HN 0.589 nan 8.240 nan 0.000 0.525 90 S N 0.338 116.117 115.700 0.132 0.000 2.746 90 S HA 0.384 4.857 4.470 0.005 0.000 0.273 90 S C 0.687 175.363 174.600 0.127 0.000 1.172 90 S CA -0.898 57.373 58.200 0.118 0.000 1.116 90 S CB 1.278 64.549 63.200 0.118 0.000 1.057 90 S HN 0.380 nan 8.310 nan 0.000 0.483 91 K N 3.053 123.493 120.400 0.068 0.000 2.097 91 K HA -0.150 4.173 4.320 0.005 0.000 0.206 91 K C 1.942 178.547 176.600 0.009 0.000 1.049 91 K CA 1.576 57.873 56.287 0.016 0.000 0.933 91 K CB -0.140 32.354 32.500 -0.010 0.000 0.717 91 K HN 0.775 nan 8.250 nan 0.000 0.442 92 Q N 0.502 120.321 119.800 0.031 0.000 2.152 92 Q HA -0.201 4.142 4.340 0.005 0.000 0.206 92 Q C 1.901 177.935 176.000 0.057 0.000 0.985 92 Q CA 2.267 58.091 55.803 0.035 0.000 0.863 92 Q CB -0.145 28.616 28.738 0.040 0.000 0.904 92 Q HN 0.455 nan 8.270 nan 0.000 0.422 93 S N -0.043 115.714 115.700 0.096 0.000 2.402 93 S HA -0.161 4.312 4.470 0.005 0.000 0.229 93 S C 1.875 176.563 174.600 0.147 0.000 1.021 93 S CA 1.028 59.316 58.200 0.148 0.000 0.974 93 S CB -0.409 62.913 63.200 0.204 0.000 0.800 93 S HN 0.447 nan 8.310 nan 0.000 0.484 94 L N 1.914 123.161 121.223 0.041 0.000 2.027 94 L HA 0.090 4.434 4.340 0.005 0.000 0.206 94 L C 2.395 179.217 176.870 -0.080 0.000 1.074 94 L CA 1.922 56.645 54.840 -0.194 0.000 0.745 94 L CB -0.993 40.715 42.059 -0.585 0.000 0.898 94 L HN 0.305 nan 8.230 nan 0.000 0.433 95 E N -0.341 119.832 120.200 -0.046 0.000 2.130 95 E HA -0.270 4.084 4.350 0.005 0.000 0.196 95 E C 1.905 178.537 176.600 0.054 0.000 0.998 95 E CA 1.695 58.095 56.400 0.000 0.000 0.806 95 E CB -0.130 29.569 29.700 -0.002 0.000 0.738 95 E HN 0.626 nan 8.360 nan 0.000 0.459 96 E N 0.129 120.370 120.200 0.068 0.000 2.482 96 E HA -0.056 4.298 4.350 0.005 0.000 0.196 96 E C 1.725 178.383 176.600 0.097 0.000 1.047 96 E CA 0.097 56.544 56.400 0.078 0.000 0.869 96 E CB 0.138 29.890 29.700 0.085 0.000 0.836 96 E HN 0.284 nan 8.360 nan 0.000 0.520 97 L N -0.040 121.274 121.223 0.150 0.000 2.291 97 L HA -0.011 4.332 4.340 0.005 0.000 0.214 97 L C 2.382 179.377 176.870 0.208 0.000 1.120 97 L CA 0.530 55.498 54.840 0.213 0.000 0.799 97 L CB -0.437 41.825 42.059 0.339 0.000 0.925 97 L HN 0.223 nan 8.230 nan 0.000 0.446 98 G N 1.471 110.402 108.800 0.219 0.000 2.514 98 G HA2 -0.221 3.742 3.960 0.005 0.000 0.217 98 G HA3 -0.221 3.742 3.960 0.005 0.000 0.217 98 G C -0.666 174.231 174.900 -0.006 0.000 1.198 98 G CA 0.758 45.959 45.100 0.168 0.000 0.780 98 G HN 0.316 nan 8.290 nan 0.000 0.565 99 P HA -0.013 nan 4.420 nan 0.000 0.218 99 P C 1.608 178.799 177.300 -0.182 0.000 1.149 99 P CA 0.542 63.584 63.100 -0.098 0.000 0.817 99 P CB 0.023 31.672 31.700 -0.084 0.000 0.785 100 I N -2.011 118.443 120.570 -0.194 0.000 2.202 100 I HA -0.211 3.962 4.170 0.005 0.000 0.242 100 I C 2.349 178.255 176.117 -0.352 0.000 1.091 100 I CA 1.187 62.282 61.300 -0.341 0.000 1.368 100 I CB -1.586 36.193 38.000 -0.368 0.000 1.058 100 I HN -0.085 nan 8.210 nan 0.000 0.410 101 Y N 1.924 121.967 120.300 -0.428 0.000 2.114 101 Y HA -0.355 4.199 4.550 0.006 0.000 0.282 101 Y C 2.704 178.298 175.900 -0.509 0.000 1.165 101 Y CA 2.432 60.184 58.100 -0.581 0.000 1.148 101 Y CB -0.332 37.423 38.460 -1.175 0.000 0.972 101 Y HN 0.121 nan 8.280 nan 0.000 0.504 102 K N -0.295 119.872 120.400 -0.387 0.000 2.063 102 K HA -0.236 4.087 4.320 0.005 0.000 0.208 102 K C 2.049 178.425 176.600 -0.374 0.000 1.048 102 K CA 1.816 57.892 56.287 -0.352 0.000 0.928 102 K CB -0.504 31.884 32.500 -0.186 0.000 0.713 102 K HN 0.409 nan 8.250 nan 0.000 0.442 103 L N 1.378 122.391 121.223 -0.351 0.000 2.109 103 L HA -0.040 4.304 4.340 0.005 0.000 0.207 103 L C 1.950 178.597 176.870 -0.373 0.000 1.086 103 L CA 1.346 55.994 54.840 -0.320 0.000 0.760 103 L CB -0.246 41.627 42.059 -0.310 0.000 0.910 103 L HN 0.258 nan 8.230 nan 0.000 0.437 104 I N -0.909 119.363 120.570 -0.496 0.000 2.127 104 I HA -0.319 3.854 4.170 0.005 0.000 0.241 104 I C 2.440 178.287 176.117 -0.450 0.000 1.075 104 I CA 1.820 62.786 61.300 -0.558 0.000 1.334 104 I CB -0.518 37.057 38.000 -0.708 0.000 1.040 104 I HN 0.303 nan 8.210 nan 0.000 0.405 105 V N -1.539 118.043 119.914 -0.553 0.000 2.407 105 V HA -0.287 3.836 4.120 0.005 0.000 0.248 105 V C 2.197 178.131 176.094 -0.267 0.000 1.055 105 V CA 1.514 63.557 62.300 -0.427 0.000 1.049 105 V CB -1.138 30.358 31.823 -0.545 0.000 0.662 105 V HN 0.450 nan 8.190 nan 0.000 0.455 106 Q N 0.206 119.850 119.800 -0.259 0.000 2.020 106 Q HA -0.082 4.261 4.340 0.005 0.000 0.202 106 Q C 2.304 178.220 176.000 -0.141 0.000 0.982 106 Q CA 2.589 58.286 55.803 -0.176 0.000 0.838 106 Q CB -0.298 28.340 28.738 -0.166 0.000 0.899 106 Q HN 0.697 nan 8.270 nan 0.000 0.423 107 I N 0.348 120.824 120.570 -0.156 0.000 2.233 107 I HA -0.227 3.947 4.170 0.005 0.000 0.243 107 I C 1.847 177.922 176.117 -0.071 0.000 1.093 107 I CA 0.894 62.131 61.300 -0.105 0.000 1.380 107 I CB -0.092 37.843 38.000 -0.109 0.000 1.067 107 I HN 0.038 nan 8.210 nan 0.000 0.413 108 K N 0.585 120.934 120.400 -0.084 0.000 2.418 108 K HA 0.152 4.475 4.320 0.005 0.000 0.195 108 K C 1.470 178.051 176.600 -0.030 0.000 1.035 108 K CA 0.926 57.198 56.287 -0.026 0.000 1.003 108 K CB 0.280 32.787 32.500 0.011 0.000 0.793 108 K HN 0.497 nan 8.250 nan 0.000 0.494 109 G N 0.860 109.621 108.800 -0.066 0.000 2.358 109 G HA2 -0.252 3.711 3.960 0.005 0.000 0.224 109 G HA3 -0.252 3.711 3.960 0.005 0.000 0.224 109 G C 0.192 175.058 174.900 -0.058 0.000 1.073 109 G CA 0.418 45.486 45.100 -0.053 0.000 0.635 109 G HN 0.410 nan 8.290 nan 0.000 0.509 110 S N -1.812 113.857 115.700 -0.051 0.000 2.563 110 S HA 0.482 4.955 4.470 0.005 0.000 0.279 110 S C 0.677 175.263 174.600 -0.025 0.000 1.155 110 S CA 0.764 58.941 58.200 -0.038 0.000 0.928 110 S CB 1.488 64.686 63.200 -0.004 0.000 1.107 110 S HN 1.560 nan 8.310 nan 0.000 0.462 111 V N 4.430 124.326 119.914 -0.029 0.000 2.568 111 V HA -0.083 4.040 4.120 0.005 0.000 0.253 111 V C 1.890 178.035 176.094 0.086 0.000 1.072 111 V CA 2.572 64.891 62.300 0.032 0.000 1.084 111 V CB -0.509 31.386 31.823 0.120 0.000 0.676 111 V HN 0.925 nan 8.190 nan 0.000 0.469 112 E N -0.699 119.543 120.200 0.070 0.000 2.347 112 E HA -0.143 4.210 4.350 0.005 0.000 0.196 112 E C 1.163 177.807 176.600 0.073 0.000 1.008 112 E CA 1.016 57.460 56.400 0.075 0.000 0.852 112 E CB -0.062 29.673 29.700 0.059 0.000 0.783 112 E HN 0.663 nan 8.360 nan 0.000 0.505 113 D N 0.416 120.859 120.400 0.071 0.000 2.349 113 D HA 0.126 4.769 4.640 0.005 0.000 0.214 113 D C 0.568 176.931 176.300 0.106 0.000 1.063 113 D CA 0.242 54.286 54.000 0.075 0.000 0.847 113 D CB 0.467 41.302 40.800 0.058 0.000 0.933 113 D HN 0.240 nan 8.370 nan 0.000 0.513 114 I N -3.601 117.049 120.570 0.134 0.000 2.802 114 I HA 0.508 4.682 4.170 0.005 0.000 0.298 114 I C -3.028 173.208 176.117 0.197 0.000 1.176 114 I CA -2.704 58.706 61.300 0.183 0.000 1.025 114 I CB 2.585 40.736 38.000 0.252 0.000 1.243 114 I HN -0.421 nan 8.210 nan 0.000 0.424 115 P HA 0.315 nan 4.420 nan 0.000 0.271 115 P C -1.093 176.352 177.300 0.243 0.000 1.226 115 P CA -0.150 63.062 63.100 0.187 0.000 0.765 115 P CB 0.976 32.776 31.700 0.167 0.000 0.835 116 V N 4.609 124.672 119.914 0.247 0.000 2.577 116 V HA 0.543 4.667 4.120 0.005 0.000 0.303 116 V C -0.359 175.887 176.094 0.252 0.000 1.042 116 V CA -0.497 61.987 62.300 0.307 0.000 0.872 116 V CB 1.840 33.881 31.823 0.364 0.000 0.998 116 V HN 0.486 nan 8.190 nan 0.000 0.423 117 M N 5.779 125.516 119.600 0.227 0.000 2.253 117 M HA 0.700 5.184 4.480 0.005 0.000 0.314 117 M C -1.611 174.824 176.300 0.225 0.000 1.019 117 M CA -0.546 54.854 55.300 0.167 0.000 0.932 117 M CB 1.631 34.253 32.600 0.036 0.000 1.606 117 M HN 0.604 nan 8.290 nan 0.000 0.430 118 L N 6.257 127.648 121.223 0.280 0.000 2.289 118 L HA 0.795 5.138 4.340 0.005 0.000 0.285 118 L C -1.538 175.491 176.870 0.265 0.000 1.049 118 L CA -0.214 54.850 54.840 0.373 0.000 0.804 118 L CB 1.398 43.725 42.059 0.448 0.000 1.195 118 L HN 0.611 nan 8.230 nan 0.000 0.428 119 V N 4.536 124.574 119.914 0.206 0.000 2.483 119 V HA 0.585 4.708 4.120 0.005 0.000 0.297 119 V C 0.402 176.314 176.094 -0.304 0.000 1.027 119 V CA -0.485 61.759 62.300 -0.093 0.000 0.855 119 V CB 1.538 33.288 31.823 -0.121 0.000 0.995 119 V HN 0.899 nan 8.190 nan 0.000 0.424 120 G N 2.944 111.440 108.800 -0.507 0.000 2.404 120 G HA2 0.413 4.376 3.960 0.005 0.000 0.316 120 G HA3 0.413 4.376 3.960 0.005 0.000 0.316 120 G C -0.374 174.216 174.900 -0.516 0.000 1.074 120 G CA -0.260 44.210 45.100 -1.050 0.000 0.989 120 G HN 0.621 nan 8.290 nan 0.000 0.430 121 N N 1.204 119.634 118.700 -0.450 0.000 2.478 121 N HA 0.324 5.068 4.740 0.005 0.000 0.275 121 N C 0.686 176.114 175.510 -0.137 0.000 1.221 121 N CA -0.605 52.324 53.050 -0.202 0.000 0.979 121 N CB 0.581 38.999 38.487 -0.116 0.000 1.202 121 N HN 0.470 nan 8.380 nan 0.000 0.564 122 K N -0.633 119.727 120.400 -0.067 0.000 3.192 122 K HA -0.183 4.140 4.320 0.005 0.000 0.278 122 K C 0.746 177.312 176.600 -0.057 0.000 1.164 122 K CA 0.791 57.052 56.287 -0.043 0.000 0.816 122 K CB -2.646 29.848 32.500 -0.010 0.000 1.256 122 K HN 0.693 nan 8.250 nan 0.000 0.497 123 C N -0.397 118.860 119.300 -0.072 0.000 2.485 123 C HA -0.024 4.440 4.460 0.005 0.000 0.283 123 C C 1.937 176.858 174.990 -0.115 0.000 1.478 123 C CA 0.563 59.533 59.018 -0.079 0.000 1.741 123 C CB -0.623 27.076 27.740 -0.069 0.000 1.675 123 C HN 0.555 nan 8.230 nan 0.000 0.573 124 D N 0.125 120.456 120.400 -0.115 0.000 2.348 124 D HA -0.074 4.569 4.640 0.005 0.000 0.216 124 D C 0.282 176.538 176.300 -0.072 0.000 0.970 124 D CA 0.666 54.597 54.000 -0.115 0.000 0.889 124 D CB -0.296 40.434 40.800 -0.116 0.000 0.912 124 D HN 0.546 nan 8.370 nan 0.000 0.524 125 E N 0.847 121.018 120.200 -0.048 0.000 2.301 125 E HA 0.114 4.467 4.350 0.005 0.000 0.275 125 E C 1.023 177.612 176.600 -0.019 0.000 1.030 125 E CA 0.052 56.439 56.400 -0.023 0.000 0.852 125 E CB 1.788 31.486 29.700 -0.004 0.000 1.060 125 E HN 0.221 nan 8.360 nan 0.000 0.401 126 T N -0.955 113.591 114.554 -0.013 0.000 3.037 126 T HA 0.026 4.379 4.350 0.005 0.000 0.251 126 T C 0.713 175.414 174.700 0.001 0.000 1.079 126 T CA -0.008 62.086 62.100 -0.010 0.000 1.067 126 T CB 0.366 69.227 68.868 -0.012 0.000 0.948 126 T HN 0.099 nan 8.240 nan 0.000 0.496 127 Q N 2.249 122.054 119.800 0.008 0.000 2.810 127 Q HA 0.358 4.702 4.340 0.005 0.000 0.236 127 Q C -0.389 175.625 176.000 0.023 0.000 1.278 127 Q CA 0.040 55.852 55.803 0.014 0.000 1.065 127 Q CB 0.593 29.339 28.738 0.014 0.000 1.364 127 Q HN 0.557 nan 8.270 nan 0.000 0.570 128 R N 0.266 120.781 120.500 0.025 0.000 2.490 128 R HA 0.187 4.530 4.340 0.005 0.000 0.278 128 R C 0.799 177.124 176.300 0.041 0.000 1.069 128 R CA -0.092 56.033 56.100 0.041 0.000 1.080 128 R CB 0.996 31.323 30.300 0.045 0.000 1.030 128 R HN 0.376 nan 8.270 nan 0.000 0.491 129 E N 0.439 120.674 120.200 0.058 0.000 2.511 129 E HA 0.094 4.447 4.350 0.005 0.000 0.209 129 E C -0.523 176.103 176.600 0.043 0.000 0.986 129 E CA 0.142 56.569 56.400 0.045 0.000 0.974 129 E CB 1.160 30.889 29.700 0.048 0.000 1.030 129 E HN 0.186 nan 8.360 nan 0.000 0.490 130 V N 1.843 121.804 119.914 0.079 0.000 2.483 130 V HA 0.147 4.271 4.120 0.005 0.000 0.297 130 V C -0.316 175.824 176.094 0.076 0.000 1.027 130 V CA -1.067 61.275 62.300 0.069 0.000 0.855 130 V CB 1.973 33.885 31.823 0.148 0.000 0.995 130 V HN 0.055 nan 8.190 nan 0.000 0.424 131 D N 2.848 123.258 120.400 0.018 0.000 2.345 131 D HA 0.108 4.751 4.640 0.005 0.000 0.247 131 D C 1.108 177.418 176.300 0.016 0.000 1.108 131 D CA -0.002 54.005 54.000 0.013 0.000 0.894 131 D CB 2.118 42.905 40.800 -0.022 0.000 1.203 131 D HN 0.597 nan 8.370 nan 0.000 0.430 132 T N 3.830 118.416 114.554 0.054 0.000 2.720 132 T HA -0.156 4.197 4.350 0.005 0.000 0.268 132 T C 1.800 176.451 174.700 -0.082 0.000 1.037 132 T CA 0.878 63.028 62.100 0.083 0.000 1.144 132 T CB 0.106 69.063 68.868 0.148 0.000 0.864 132 T HN 0.356 nan 8.240 nan 0.000 0.444 133 R N 1.201 121.657 120.500 -0.072 0.000 2.115 133 R HA -0.047 4.297 4.340 0.005 0.000 0.230 133 R C 2.507 178.696 176.300 -0.185 0.000 1.111 133 R CA 1.224 57.253 56.100 -0.117 0.000 0.976 133 R CB -0.496 29.762 30.300 -0.069 0.000 0.870 133 R HN 0.762 nan 8.270 nan 0.000 0.445 134 E N 0.428 120.524 120.200 -0.173 0.000 2.107 134 E HA -0.080 4.273 4.350 0.005 0.000 0.191 134 E C 1.793 178.194 176.600 -0.332 0.000 0.982 134 E CA 1.112 57.385 56.400 -0.212 0.000 0.809 134 E CB -0.107 29.498 29.700 -0.158 0.000 0.756 134 E HN 0.156 nan 8.360 nan 0.000 0.459 135 A N 1.227 123.813 122.820 -0.391 0.000 1.930 135 A HA -0.189 4.134 4.320 0.005 0.000 0.217 135 A C 2.175 179.238 177.584 -0.868 0.000 1.175 135 A CA 1.497 53.169 52.037 -0.607 0.000 0.627 135 A CB -0.481 18.251 19.000 -0.446 0.000 0.815 135 A HN 0.338 nan 8.150 nan 0.000 0.443 136 Q N -0.596 118.692 119.800 -0.853 0.000 2.124 136 Q HA -0.120 4.224 4.340 0.005 0.000 0.202 136 Q C 2.384 178.155 176.000 -0.382 0.000 0.977 136 Q CA 1.352 56.770 55.803 -0.640 0.000 0.850 136 Q CB -0.387 28.139 28.738 -0.354 0.000 0.901 136 Q HN 0.695 nan 8.270 nan 0.000 0.429 137 A N 0.253 122.874 122.820 -0.332 0.000 1.933 137 A HA -0.136 4.187 4.320 0.005 0.000 0.218 137 A C 2.310 179.704 177.584 -0.317 0.000 1.175 137 A CA 1.249 53.133 52.037 -0.255 0.000 0.628 137 A CB -0.613 18.261 19.000 -0.209 0.000 0.814 137 A HN 0.211 nan 8.150 nan 0.000 0.444 138 V N -0.116 119.519 119.914 -0.466 0.000 2.295 138 V HA -0.261 3.862 4.120 0.005 0.000 0.246 138 V C 3.053 178.722 176.094 -0.708 0.000 1.049 138 V CA 1.991 63.863 62.300 -0.712 0.000 1.024 138 V CB -1.260 29.999 31.823 -0.941 0.000 0.648 138 V HN 0.606 nan 8.190 nan 0.000 0.447 139 A N -0.953 121.574 122.820 -0.488 0.000 1.972 139 A HA -0.280 4.043 4.320 0.005 0.000 0.219 139 A C 2.171 179.712 177.584 -0.071 0.000 1.169 139 A CA 1.882 53.800 52.037 -0.198 0.000 0.635 139 A CB -0.447 18.526 19.000 -0.044 0.000 0.810 139 A HN 0.656 nan 8.150 nan 0.000 0.446 140 Q N -0.474 119.258 119.800 -0.114 0.000 2.020 140 Q HA -0.199 4.144 4.340 0.005 0.000 0.202 140 Q C 2.015 178.017 176.000 0.004 0.000 0.982 140 Q CA 1.705 57.484 55.803 -0.040 0.000 0.838 140 Q CB -0.224 28.477 28.738 -0.062 0.000 0.899 140 Q HN 0.745 nan 8.270 nan 0.000 0.423 141 E N -0.398 119.779 120.200 -0.038 0.000 2.110 141 E HA -0.175 4.178 4.350 0.005 0.000 0.193 141 E C 1.548 178.278 176.600 0.216 0.000 0.988 141 E CA 0.764 57.197 56.400 0.054 0.000 0.804 141 E CB -0.041 29.667 29.700 0.013 0.000 0.745 141 E HN 0.473 nan 8.360 nan 0.000 0.458 142 W N 0.843 122.058 121.300 -0.141 0.000 2.800 142 W HA 0.066 4.730 4.660 0.006 0.000 0.249 142 W C 0.415 176.967 176.519 0.055 0.000 1.294 142 W CA 0.118 57.349 57.345 -0.191 0.000 1.402 142 W CB -0.073 29.027 29.460 -0.599 0.000 1.126 142 W HN -0.015 nan 8.180 nan 0.000 0.652 143 K N -0.627 119.917 120.400 0.240 0.000 3.096 143 K HA -0.229 4.095 4.320 0.005 0.000 0.266 143 K C 0.165 176.897 176.600 0.219 0.000 1.043 143 K CA 0.835 57.236 56.287 0.189 0.000 0.758 143 K CB -2.423 30.178 32.500 0.169 0.000 1.260 143 K HN 0.253 nan 8.250 nan 0.000 0.481 144 C N -2.952 116.490 119.300 0.237 0.000 2.771 144 C HA 0.881 5.344 4.460 0.005 0.000 0.333 144 C C 0.870 175.979 174.990 0.199 0.000 1.267 144 C CA -0.534 58.633 59.018 0.249 0.000 1.721 144 C CB 1.612 29.564 27.740 0.353 0.000 2.222 144 C HN 0.450 nan 8.230 nan 0.000 0.485 145 A N 0.609 123.542 122.820 0.188 0.000 2.304 145 A HA 0.764 5.087 4.320 0.005 0.000 0.271 145 A C -0.939 176.781 177.584 0.226 0.000 1.091 145 A CA -0.168 51.965 52.037 0.161 0.000 0.812 145 A CB 0.279 19.338 19.000 0.098 0.000 1.056 145 A HN 1.467 nan 8.150 nan 0.000 0.489 146 F N 0.656 120.631 119.950 0.042 0.000 2.569 146 F HA 0.714 5.244 4.527 0.004 0.000 0.312 146 F C -0.732 175.082 175.800 0.023 0.000 1.109 146 F CA -0.871 57.154 58.000 0.042 0.000 0.919 146 F CB 1.885 40.904 39.000 0.031 0.000 1.211 146 F HN 0.722 nan 8.300 nan 0.000 0.446 147 M N 4.404 123.356 119.600 -1.081 0.000 2.520 147 M HA 0.435 4.918 4.480 0.005 0.000 0.280 147 M C -1.996 173.728 176.300 -0.960 0.000 1.232 147 M CA -0.309 54.491 55.300 -0.834 0.000 0.892 147 M CB 2.477 34.838 32.600 -0.399 0.000 1.728 147 M HN 0.683 nan 8.290 nan 0.000 0.475 148 E N 1.806 121.691 120.200 -0.524 0.000 2.191 148 E HA 0.602 4.955 4.350 0.005 0.000 0.274 148 E C -1.063 175.499 176.600 -0.063 0.000 0.948 148 E CA -0.528 55.725 56.400 -0.245 0.000 0.802 148 E CB 2.247 31.918 29.700 -0.048 0.000 1.137 148 E HN 0.721 nan 8.360 nan 0.000 0.397 149 T N -1.366 113.160 114.554 -0.048 0.000 2.896 149 T HA 0.483 4.837 4.350 0.005 0.000 0.297 149 T C -0.590 174.140 174.700 0.049 0.000 1.108 149 T CA -0.923 61.198 62.100 0.036 0.000 1.004 149 T CB 1.778 70.609 68.868 -0.062 0.000 1.159 149 T HN 0.219 nan 8.240 nan 0.000 0.499 150 S N 0.284 116.041 115.700 0.095 0.000 2.745 150 S HA 0.587 5.060 4.470 0.005 0.000 0.283 150 S C 1.325 175.901 174.600 -0.040 0.000 1.170 150 S CA -0.146 58.047 58.200 -0.011 0.000 1.119 150 S CB 0.405 63.570 63.200 -0.059 0.000 1.035 150 S HN 1.154 nan 8.310 nan 0.000 0.483 151 A N 5.095 127.889 122.820 -0.044 0.000 1.948 151 A HA -0.132 4.192 4.320 0.005 0.000 0.220 151 A C 2.015 179.389 177.584 -0.350 0.000 1.177 151 A CA 2.059 54.077 52.037 -0.033 0.000 0.636 151 A CB -0.576 18.514 19.000 0.151 0.000 0.815 151 A HN 0.826 nan 8.150 nan 0.000 0.449 152 K N -1.471 118.504 120.400 -0.709 0.000 2.057 152 K HA -0.078 4.245 4.320 0.005 0.000 0.207 152 K C 1.382 177.640 176.600 -0.571 0.000 1.049 152 K CA 1.644 57.164 56.287 -1.279 0.000 0.931 152 K CB -0.130 31.825 32.500 -0.909 0.000 0.714 152 K HN 0.351 nan 8.250 nan 0.000 0.440 153 M N 0.965 120.394 119.600 -0.286 0.000 2.431 153 M HA 0.048 4.531 4.480 0.005 0.000 0.237 153 M C 0.105 176.383 176.300 -0.035 0.000 1.130 153 M CA 0.165 55.385 55.300 -0.132 0.000 1.002 153 M CB -0.585 31.957 32.600 -0.096 0.000 1.524 153 M HN 0.191 nan 8.290 nan 0.000 0.482 154 N N 1.328 120.003 118.700 -0.041 0.000 2.725 154 N HA -0.269 4.474 4.740 0.005 0.000 0.251 154 N C -1.279 174.279 175.510 0.081 0.000 1.031 154 N CA 0.376 53.440 53.050 0.024 0.000 0.720 154 N CB -1.454 37.046 38.487 0.021 0.000 0.930 154 N HN 0.494 nan 8.380 nan 0.000 0.543 155 Y N 1.132 121.402 120.300 -0.051 0.000 2.328 155 Y HA 0.454 5.010 4.550 0.009 0.000 0.337 155 Y C 0.867 176.741 175.900 -0.043 0.000 0.966 155 Y CA -0.630 57.443 58.100 -0.045 0.000 1.136 155 Y CB 0.677 39.101 38.460 -0.060 0.000 1.170 155 Y HN 0.256 nan 8.280 nan 0.000 0.470 156 N N 2.904 121.299 118.700 -0.508 0.000 2.708 156 N HA -0.225 4.518 4.740 0.005 0.000 0.251 156 N C 0.581 176.001 175.510 -0.150 0.000 1.123 156 N CA 1.199 54.014 53.050 -0.391 0.000 0.739 156 N CB -1.195 37.007 38.487 -0.475 0.000 1.113 156 N HN 0.512 nan 8.380 nan 0.000 0.561 157 V N 0.170 120.065 119.914 -0.032 0.000 2.302 157 V HA -0.137 3.986 4.120 0.005 0.000 0.243 157 V C 2.383 178.590 176.094 0.189 0.000 1.036 157 V CA 2.040 64.396 62.300 0.094 0.000 1.020 157 V CB -0.268 31.655 31.823 0.167 0.000 0.657 157 V HN 0.378 nan 8.190 nan 0.000 0.453 158 K N 0.204 120.732 120.400 0.213 0.000 2.103 158 K HA -0.261 4.063 4.320 0.005 0.000 0.207 158 K C 2.024 178.699 176.600 0.125 0.000 1.048 158 K CA 1.954 58.410 56.287 0.280 0.000 0.930 158 K CB -0.067 32.552 32.500 0.198 0.000 0.716 158 K HN 0.429 nan 8.250 nan 0.000 0.444 159 E N 0.837 121.041 120.200 0.006 0.000 2.110 159 E HA -0.188 4.165 4.350 0.005 0.000 0.193 159 E C 1.734 178.274 176.600 -0.100 0.000 0.988 159 E CA 1.005 57.369 56.400 -0.060 0.000 0.804 159 E CB -0.260 29.360 29.700 -0.133 0.000 0.745 159 E HN 0.248 nan 8.360 nan 0.000 0.458 160 L N -0.096 121.033 121.223 -0.157 0.000 1.970 160 L HA -0.164 4.179 4.340 0.005 0.000 0.212 160 L C 1.862 178.503 176.870 -0.381 0.000 1.071 160 L CA 1.847 56.504 54.840 -0.304 0.000 0.751 160 L CB -0.801 41.001 42.059 -0.429 0.000 0.889 160 L HN 0.084 nan 8.230 nan 0.000 0.432 161 F N -0.465 119.292 119.950 -0.321 0.000 2.171 161 F HA -0.185 4.345 4.527 0.005 0.000 0.300 161 F C 2.712 178.402 175.800 -0.182 0.000 1.090 161 F CA 1.569 59.340 58.000 -0.381 0.000 1.293 161 F CB -0.737 37.687 39.000 -0.960 0.000 1.013 161 F HN 0.249 nan 8.300 nan 0.000 0.486 162 Q N 0.734 120.558 119.800 0.039 0.000 2.079 162 Q HA -0.202 4.141 4.340 0.005 0.000 0.200 162 Q C 2.039 178.032 176.000 -0.010 0.000 0.974 162 Q CA 1.675 57.498 55.803 0.034 0.000 0.840 162 Q CB -0.338 28.425 28.738 0.041 0.000 0.898 162 Q HN 0.256 nan 8.270 nan 0.000 0.430 163 E N -0.377 119.797 120.200 -0.043 0.000 2.110 163 E HA -0.136 4.217 4.350 0.005 0.000 0.193 163 E C 1.729 178.307 176.600 -0.037 0.000 0.988 163 E CA 0.830 57.203 56.400 -0.044 0.000 0.804 163 E CB -0.512 29.151 29.700 -0.061 0.000 0.745 163 E HN 0.380 nan 8.360 nan 0.000 0.458 164 L N 0.082 121.268 121.223 -0.061 0.000 2.042 164 L HA -0.123 4.221 4.340 0.005 0.000 0.210 164 L C 2.192 179.066 176.870 0.007 0.000 1.076 164 L CA 1.598 56.422 54.840 -0.028 0.000 0.749 164 L CB -0.432 41.583 42.059 -0.072 0.000 0.893 164 L HN 0.235 nan 8.230 nan 0.000 0.432 165 L N -1.132 120.085 121.223 -0.011 0.000 2.093 165 L HA -0.182 4.161 4.340 0.005 0.000 0.208 165 L C 2.509 179.328 176.870 -0.084 0.000 1.085 165 L CA 1.646 56.442 54.840 -0.074 0.000 0.755 165 L CB -1.180 40.841 42.059 -0.063 0.000 0.904 165 L HN 0.495 nan 8.230 nan 0.000 0.435 166 T N -2.090 112.438 114.554 -0.043 0.000 2.881 166 T HA -0.138 4.215 4.350 0.005 0.000 0.270 166 T C 1.786 176.475 174.700 -0.018 0.000 1.068 166 T CA 0.837 62.918 62.100 -0.033 0.000 1.131 166 T CB -0.454 68.403 68.868 -0.018 0.000 0.871 166 T HN 0.240 nan 8.240 nan 0.000 0.479 167 L N 0.399 121.622 121.223 -0.001 0.000 2.275 167 L HA 0.148 4.491 4.340 0.005 0.000 0.215 167 L C 1.388 178.277 176.870 0.031 0.000 1.119 167 L CA 0.510 55.366 54.840 0.027 0.000 0.790 167 L CB -0.528 41.564 42.059 0.055 0.000 0.919 167 L HN 0.267 nan 8.230 nan 0.000 0.443 168 E N 0.481 120.682 120.200 0.003 0.000 2.299 168 E HA -0.036 4.317 4.350 0.005 0.000 0.272 168 E C 1.027 177.612 176.600 -0.026 0.000 1.043 168 E CA 0.309 56.707 56.400 -0.003 0.000 0.895 168 E CB 0.829 30.461 29.700 -0.114 0.000 1.011 168 E HN 0.189 nan 8.360 nan 0.000 0.432 169 T N 1.402 115.958 114.554 0.005 0.000 3.044 169 T HA 0.158 4.511 4.350 0.005 0.000 0.250 169 T C 1.218 175.913 174.700 -0.008 0.000 1.081 169 T CA 0.018 62.117 62.100 -0.001 0.000 1.040 169 T CB 0.093 68.970 68.868 0.015 0.000 0.962 169 T HN 0.394 nan 8.240 nan 0.000 0.506 170 R N 0.423 120.920 120.500 -0.006 0.000 2.276 170 R HA 0.336 4.679 4.340 0.005 0.000 0.196 170 R C 0.344 176.625 176.300 -0.033 0.000 0.961 170 R CA 0.230 56.325 56.100 -0.009 0.000 1.024 170 R CB 0.293 30.598 30.300 0.008 0.000 0.940 170 R HN 0.299 nan 8.270 nan 0.000 0.480 171 R N 0.072 120.532 120.500 -0.068 0.000 2.686 171 R HA 0.227 4.570 4.340 0.005 0.000 0.283 171 R C -1.190 175.046 176.300 -0.107 0.000 0.978 171 R CA -0.966 55.075 56.100 -0.098 0.000 0.897 171 R CB 1.389 31.595 30.300 -0.156 0.000 1.192 171 R HN -0.167 nan 8.270 nan 0.000 0.457 172 N N 2.737 121.388 118.700 -0.083 0.000 2.462 172 N HA 0.284 5.027 4.740 0.005 0.000 0.242 172 N C -1.153 174.306 175.510 -0.086 0.000 1.010 172 N CA -0.004 53.003 53.050 -0.073 0.000 0.939 172 N CB 0.679 39.139 38.487 -0.045 0.000 1.127 172 N HN 0.468 nan 8.380 nan 0.000 0.509 173 M N 1.479 121.013 119.600 -0.108 0.000 2.465 173 M HA 0.453 4.937 4.480 0.005 0.000 0.316 173 M C -0.633 175.631 176.300 -0.059 0.000 1.121 173 M CA -0.730 54.507 55.300 -0.105 0.000 0.934 173 M CB 2.114 34.597 32.600 -0.194 0.000 1.692 173 M HN 0.582 nan 8.290 nan 0.000 0.444 174 S N 1.566 117.250 115.700 -0.028 0.000 2.556 174 S HA 0.548 5.022 4.470 0.005 0.000 0.271 174 S C 0.179 174.795 174.600 0.027 0.000 1.135 174 S CA -1.025 57.176 58.200 0.002 0.000 0.858 174 S CB 1.078 64.278 63.200 0.000 0.000 1.114 174 S HN 0.766 nan 8.310 nan 0.000 0.468 175 L N 1.046 122.304 121.223 0.059 0.000 2.201 175 L HA -0.023 4.320 4.340 0.005 0.000 0.212 175 L C 1.341 178.233 176.870 0.036 0.000 1.105 175 L CA 0.811 55.698 54.840 0.079 0.000 0.775 175 L CB -1.074 41.070 42.059 0.140 0.000 0.913 175 L HN 0.823 nan 8.230 nan 0.000 0.440 176 N N 0.000 118.715 118.700 0.025 0.000 1.763 176 N HA 0.000 4.743 4.740 0.005 0.000 0.220 176 N CA 0.000 53.056 53.050 0.009 0.000 0.885 176 N CB 0.000 38.491 38.487 0.007 0.000 1.341 176 N HN 0.000 nan 8.380 nan 0.000 0.667