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 1s94_1_B DATA FIRST_RESID 32 DATA SEQUENCE FMEEFFEQVE EIRAMIDKIS DNVDAVKKKH SDILSAPQTD DQMKEELEEL DATA SEQUENCE MTDIKRTANK VRGKLKTIEL NIEQXXXXXX XSADLRIRKT QYSTISRKFV DATA SEQUENCE EVMSDYNTTQ IDYRDRCKAR IKRQM 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 32 F HA 0.000 nan 4.527 nan 0.000 0.279 32 F C 0.000 175.824 175.800 0.039 0.000 0.967 32 F CA 0.000 58.014 58.000 0.023 0.000 1.383 32 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 33 M N 1.726 121.120 119.600 -0.343 0.000 2.066 33 M HA -0.103 4.377 4.480 0.000 0.000 0.259 33 M C 1.974 178.175 176.300 -0.164 0.000 1.074 33 M CA 2.197 57.245 55.300 -0.421 0.000 1.114 33 M CB -1.451 31.104 32.600 -0.076 0.000 1.306 33 M HN 0.377 nan 8.290 nan 0.000 0.411 34 E N -0.197 120.021 120.200 0.028 0.000 2.233 34 E HA -0.298 4.052 4.350 0.000 0.000 0.210 34 E C 1.977 178.591 176.600 0.025 0.000 1.046 34 E CA 2.292 58.744 56.400 0.087 0.000 0.844 34 E CB -0.070 29.672 29.700 0.071 0.000 0.741 34 E HN 0.714 nan 8.360 nan 0.000 0.465 35 E N 0.720 120.882 120.200 -0.063 0.000 2.008 35 E HA -0.169 4.181 4.350 0.000 0.000 0.191 35 E C 1.591 178.093 176.600 -0.163 0.000 0.986 35 E CA 1.032 57.383 56.400 -0.081 0.000 0.807 35 E CB -1.256 28.416 29.700 -0.047 0.000 0.766 35 E HN 0.370 nan 8.360 nan 0.000 0.450 36 F N 0.321 119.958 119.950 -0.521 0.000 2.167 36 F HA -0.221 4.306 4.527 0.000 0.000 0.301 36 F C 2.030 177.571 175.800 -0.431 0.000 1.066 36 F CA 2.207 59.859 58.000 -0.581 0.000 1.285 36 F CB -0.312 38.094 39.000 -0.989 0.000 1.032 36 F HN 0.228 nan 8.300 nan 0.000 0.495 37 F N 0.258 120.112 119.950 -0.161 0.000 2.094 37 F HA -0.002 4.525 4.527 -0.000 0.000 0.291 37 F C 2.896 178.577 175.800 -0.200 0.000 1.109 37 F CA 1.216 59.107 58.000 -0.181 0.000 1.221 37 F CB -1.356 37.631 39.000 -0.022 0.000 1.014 37 F HN -0.010 nan 8.300 nan 0.000 0.473 38 E N 0.768 120.995 120.200 0.045 0.000 2.164 38 E HA -0.382 3.968 4.350 0.000 0.000 0.206 38 E C 1.901 178.454 176.600 -0.077 0.000 1.032 38 E CA 2.620 59.011 56.400 -0.014 0.000 0.832 38 E CB -1.681 28.012 29.700 -0.010 0.000 0.742 38 E HN 0.545 nan 8.360 nan 0.000 0.460 39 Q N -0.337 119.370 119.800 -0.155 0.000 2.016 39 Q HA 0.128 4.468 4.340 0.000 0.000 0.200 39 Q C 2.727 178.600 176.000 -0.211 0.000 0.978 39 Q CA 1.729 57.423 55.803 -0.182 0.000 0.833 39 Q CB -1.049 27.554 28.738 -0.224 0.000 0.895 39 Q HN 0.717 nan 8.270 nan 0.000 0.427 40 V N 0.844 120.560 119.914 -0.330 0.000 2.490 40 V HA -0.220 3.900 4.120 0.000 0.000 0.250 40 V C 2.336 178.371 176.094 -0.099 0.000 1.061 40 V CA 2.128 64.278 62.300 -0.251 0.000 1.064 40 V CB -0.190 31.440 31.823 -0.321 0.000 0.670 40 V HN 0.670 nan 8.190 nan 0.000 0.461 41 E N -0.089 120.077 120.200 -0.057 0.000 2.204 41 E HA -0.124 4.226 4.350 0.000 0.000 0.194 41 E C 2.257 178.835 176.600 -0.036 0.000 0.989 41 E CA 1.372 57.755 56.400 -0.029 0.000 0.824 41 E CB 0.032 29.723 29.700 -0.016 0.000 0.756 41 E HN 0.861 nan 8.360 nan 0.000 0.477 42 E N 0.609 120.779 120.200 -0.051 0.000 2.042 42 E HA -0.012 4.338 4.350 0.000 0.000 0.189 42 E C 2.088 178.661 176.600 -0.046 0.000 0.974 42 E CA 0.881 57.254 56.400 -0.044 0.000 0.806 42 E CB -0.832 28.840 29.700 -0.047 0.000 0.769 42 E HN 0.255 nan 8.360 nan 0.000 0.451 43 I N 0.460 120.989 120.570 -0.069 0.000 2.623 43 I HA -0.249 3.921 4.170 0.000 0.000 0.261 43 I C 2.679 178.773 176.117 -0.038 0.000 1.204 43 I CA 1.261 62.519 61.300 -0.071 0.000 1.444 43 I CB -0.140 37.796 38.000 -0.107 0.000 1.094 43 I HN 0.160 nan 8.210 nan 0.000 0.451 44 R N 0.558 121.039 120.500 -0.031 0.000 2.043 44 R HA 0.058 4.398 4.340 0.000 0.000 0.221 44 R C 2.543 178.843 176.300 0.001 0.000 1.196 44 R CA 1.137 57.232 56.100 -0.008 0.000 0.949 44 R CB -0.710 29.583 30.300 -0.012 0.000 0.838 44 R HN 0.286 nan 8.270 nan 0.000 0.446 45 A N 1.129 123.943 122.820 -0.009 0.000 2.023 45 A HA -0.361 3.959 4.320 0.000 0.000 0.223 45 A C 2.637 180.221 177.584 -0.001 0.000 1.180 45 A CA 2.997 55.029 52.037 -0.007 0.000 0.659 45 A CB -1.058 17.934 19.000 -0.013 0.000 0.817 45 A HN 0.444 nan 8.150 nan 0.000 0.466 46 M N -0.479 119.123 119.600 0.004 0.000 2.074 46 M HA 0.063 4.543 4.480 0.000 0.000 0.259 46 M C 2.397 178.719 176.300 0.036 0.000 1.079 46 M CA 2.026 57.336 55.300 0.017 0.000 1.119 46 M CB -1.896 30.717 32.600 0.021 0.000 1.297 46 M HN 0.440 nan 8.290 nan 0.000 0.416 47 I N 0.589 121.205 120.570 0.076 0.000 2.161 47 I HA -0.449 3.721 4.170 0.000 0.000 0.246 47 I C 2.365 178.497 176.117 0.024 0.000 1.048 47 I CA 2.209 63.566 61.300 0.094 0.000 1.314 47 I CB -0.920 37.154 38.000 0.123 0.000 1.014 47 I HN 0.527 nan 8.210 nan 0.000 0.418 48 D N 0.854 121.262 120.400 0.014 0.000 2.092 48 D HA -0.195 4.445 4.640 0.000 0.000 0.193 48 D C 2.427 178.721 176.300 -0.010 0.000 0.994 48 D CA 2.259 56.258 54.000 -0.001 0.000 0.828 48 D CB -0.169 40.629 40.800 -0.003 0.000 0.963 48 D HN 0.431 nan 8.370 nan 0.000 0.450 49 K N 1.354 121.748 120.400 -0.010 0.000 2.057 49 K HA -0.062 4.258 4.320 0.000 0.000 0.207 49 K C 2.152 178.734 176.600 -0.030 0.000 1.049 49 K CA 1.350 57.626 56.287 -0.018 0.000 0.931 49 K CB -1.289 31.202 32.500 -0.015 0.000 0.714 49 K HN 0.471 nan 8.250 nan 0.000 0.440 50 I N -1.199 119.352 120.570 -0.032 0.000 3.176 50 I HA -0.036 4.134 4.170 0.000 0.000 0.275 50 I C 2.171 178.234 176.117 -0.089 0.000 1.298 50 I CA 1.471 62.729 61.300 -0.071 0.000 1.445 50 I CB 0.202 38.159 38.000 -0.073 0.000 1.075 50 I HN 0.301 nan 8.210 nan 0.000 0.482 51 S N 1.140 116.807 115.700 -0.054 0.000 2.370 51 S HA -0.122 4.348 4.470 0.000 0.000 0.214 51 S C 1.463 176.049 174.600 -0.023 0.000 1.033 51 S CA 1.197 59.373 58.200 -0.040 0.000 0.941 51 S CB -0.281 62.901 63.200 -0.030 0.000 0.886 51 S HN 0.529 nan 8.310 nan 0.000 0.521 52 D N 1.602 121.989 120.400 -0.021 0.000 4.228 52 D HA -0.205 4.435 4.640 0.000 0.000 0.194 52 D C 1.632 177.918 176.300 -0.023 0.000 1.356 52 D CA 1.921 55.909 54.000 -0.020 0.000 0.871 52 D CB -0.496 40.292 40.800 -0.020 0.000 0.889 52 D HN 0.345 nan 8.370 nan 0.000 0.585 53 N N -0.832 117.850 118.700 -0.030 0.000 2.207 53 N HA -0.052 4.688 4.740 0.000 0.000 0.182 53 N C 1.960 177.463 175.510 -0.010 0.000 1.020 53 N CA 0.566 53.597 53.050 -0.032 0.000 0.858 53 N CB -0.323 38.135 38.487 -0.049 0.000 0.991 53 N HN 0.127 nan 8.380 nan 0.000 0.427 54 V N 1.769 121.693 119.914 0.017 0.000 2.324 54 V HA -0.283 3.837 4.120 0.000 0.000 0.250 54 V C 2.324 178.438 176.094 0.032 0.000 1.060 54 V CA 2.527 64.889 62.300 0.103 0.000 1.042 54 V CB -1.471 30.434 31.823 0.135 0.000 0.650 54 V HN 0.503 nan 8.190 nan 0.000 0.450 55 D N -0.373 120.030 120.400 0.005 0.000 2.178 55 D HA 0.002 4.642 4.640 0.000 0.000 0.201 55 D C 2.102 178.384 176.300 -0.030 0.000 0.980 55 D CA 1.588 55.583 54.000 -0.008 0.000 0.842 55 D CB -0.314 40.481 40.800 -0.008 0.000 0.948 55 D HN 0.606 nan 8.370 nan 0.000 0.472 56 A N -0.144 122.652 122.820 -0.040 0.000 1.970 56 A HA 0.233 4.553 4.320 0.000 0.000 0.216 56 A C 2.554 180.072 177.584 -0.108 0.000 1.170 56 A CA 1.412 53.413 52.037 -0.060 0.000 0.645 56 A CB -0.191 18.778 19.000 -0.051 0.000 0.816 56 A HN 0.411 nan 8.150 nan 0.000 0.447 57 V N 0.430 120.262 119.914 -0.138 0.000 2.515 57 V HA -0.224 3.896 4.120 0.000 0.000 0.250 57 V C 3.169 179.051 176.094 -0.354 0.000 1.058 57 V CA 2.432 64.547 62.300 -0.308 0.000 1.064 57 V CB -1.148 30.508 31.823 -0.278 0.000 0.675 57 V HN 0.726 nan 8.190 nan 0.000 0.461 58 K N 0.585 120.899 120.400 -0.143 0.000 2.074 58 K HA -0.287 4.033 4.320 0.000 0.000 0.209 58 K C 2.343 178.921 176.600 -0.038 0.000 1.048 58 K CA 2.539 58.801 56.287 -0.042 0.000 0.926 58 K CB -1.194 31.305 32.500 -0.002 0.000 0.713 58 K HN 0.618 nan 8.250 nan 0.000 0.444 59 K N 1.611 121.975 120.400 -0.060 0.000 2.001 59 K HA -0.058 4.262 4.320 0.000 0.000 0.208 59 K C 2.390 178.958 176.600 -0.053 0.000 1.048 59 K CA 1.681 57.945 56.287 -0.038 0.000 0.932 59 K CB -0.513 31.966 32.500 -0.035 0.000 0.715 59 K HN 0.477 nan 8.250 nan 0.000 0.437 60 K N -0.231 120.095 120.400 -0.124 0.000 2.063 60 K HA -0.150 4.170 4.320 0.000 0.000 0.208 60 K C 2.047 178.591 176.600 -0.095 0.000 1.048 60 K CA 1.474 57.686 56.287 -0.126 0.000 0.928 60 K CB -0.377 32.014 32.500 -0.182 0.000 0.713 60 K HN 0.574 nan 8.250 nan 0.000 0.442 61 H N 0.601 119.548 119.070 -0.204 0.000 2.319 61 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 61 H C 2.324 177.681 175.328 0.049 0.000 1.097 61 H CA 1.620 57.520 56.048 -0.247 0.000 1.285 61 H CB -0.478 29.090 29.762 -0.323 0.000 1.368 61 H HN 0.184 nan 8.280 nan 0.000 0.495 62 S N -0.222 115.569 115.700 0.152 0.000 2.407 62 S HA -0.136 4.334 4.470 0.000 0.000 0.192 62 S C 1.523 176.177 174.600 0.089 0.000 1.169 62 S CA 1.129 59.397 58.200 0.113 0.000 1.496 62 S CB -0.363 62.877 63.200 0.067 0.000 0.918 62 S HN 0.326 nan 8.310 nan 0.000 0.388 63 D N 1.134 121.564 120.400 0.050 0.000 5.591 63 D HA -0.251 4.389 4.640 0.000 0.000 0.357 63 D C 1.630 177.962 176.300 0.053 0.000 1.674 63 D CA 2.341 56.363 54.000 0.037 0.000 1.017 63 D CB -1.031 39.779 40.800 0.016 0.000 0.725 63 D HN 0.492 nan 8.370 nan 0.000 0.843 64 I N -0.111 120.503 120.570 0.074 0.000 2.065 64 I HA -0.337 3.833 4.170 0.000 0.000 0.236 64 I C 2.612 178.789 176.117 0.100 0.000 1.028 64 I CA 1.333 62.693 61.300 0.101 0.000 1.299 64 I CB -0.382 37.717 38.000 0.165 0.000 1.015 64 I HN 0.105 nan 8.210 nan 0.000 0.396 65 L N 0.164 121.466 121.223 0.131 0.000 2.042 65 L HA -0.265 4.075 4.340 0.000 0.000 0.210 65 L C 2.821 179.722 176.870 0.051 0.000 1.076 65 L CA 1.691 56.582 54.840 0.086 0.000 0.749 65 L CB -0.676 41.437 42.059 0.090 0.000 0.893 65 L HN 0.427 nan 8.230 nan 0.000 0.432 66 S N 0.477 116.208 115.700 0.051 0.000 2.369 66 S HA -0.206 4.264 4.470 0.000 0.000 0.225 66 S C 1.361 175.977 174.600 0.026 0.000 1.043 66 S CA 0.783 59.002 58.200 0.033 0.000 1.074 66 S CB -0.457 62.761 63.200 0.030 0.000 0.962 66 S HN 0.369 nan 8.310 nan 0.000 0.433 67 A N 2.143 124.981 122.820 0.029 0.000 2.614 67 A HA 0.257 4.577 4.320 0.000 0.000 0.231 67 A C -0.670 176.925 177.584 0.017 0.000 1.076 67 A CA -0.007 52.044 52.037 0.022 0.000 0.767 67 A CB -0.644 18.371 19.000 0.025 0.000 1.012 67 A HN 0.547 nan 8.150 nan 0.000 0.512 68 P HA -0.020 nan 4.420 nan 0.000 0.220 68 P C 0.266 177.572 177.300 0.010 0.000 1.152 68 P CA 1.340 64.446 63.100 0.010 0.000 0.812 68 P CB 0.150 31.855 31.700 0.008 0.000 0.792 69 Q N -1.401 118.406 119.800 0.012 0.000 2.484 69 Q HA 0.353 4.693 4.340 0.000 0.000 0.285 69 Q C -0.644 175.367 176.000 0.018 0.000 1.097 69 Q CA -0.821 54.990 55.803 0.012 0.000 0.802 69 Q CB 0.906 29.650 28.738 0.010 0.000 1.444 69 Q HN -0.166 nan 8.270 nan 0.000 0.429 70 T N 0.470 115.035 114.554 0.018 0.000 2.829 70 T HA 0.000 4.350 4.350 0.000 0.000 0.293 70 T C -0.386 174.329 174.700 0.025 0.000 0.970 70 T CA -0.045 62.070 62.100 0.026 0.000 1.168 70 T CB -0.042 68.841 68.868 0.025 0.000 0.911 70 T HN 0.531 nan 8.240 nan 0.000 0.535 71 D N 3.185 123.603 120.400 0.030 0.000 2.499 71 D HA 0.266 4.906 4.640 0.000 0.000 0.225 71 D C 1.300 177.615 176.300 0.025 0.000 1.124 71 D CA 0.239 54.254 54.000 0.024 0.000 0.938 71 D CB 0.330 41.144 40.800 0.023 0.000 1.014 71 D HN 0.873 nan 8.370 nan 0.000 0.517 72 D N 2.249 122.662 120.400 0.022 0.000 2.265 72 D HA -0.245 4.395 4.640 0.000 0.000 0.208 72 D C 1.691 178.001 176.300 0.018 0.000 0.977 72 D CA 2.275 56.288 54.000 0.022 0.000 0.871 72 D CB -0.368 40.443 40.800 0.018 0.000 0.925 72 D HN 0.547 nan 8.370 nan 0.000 0.485 73 Q N -0.169 119.639 119.800 0.014 0.000 1.916 73 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 73 Q C 2.489 178.494 176.000 0.008 0.000 0.983 73 Q CA 1.583 57.391 55.803 0.009 0.000 0.846 73 Q CB -0.850 27.891 28.738 0.006 0.000 0.909 73 Q HN 0.721 nan 8.270 nan 0.000 0.427 74 M N 0.215 119.820 119.600 0.008 0.000 2.152 74 M HA -0.317 4.163 4.480 0.000 0.000 0.251 74 M C 2.415 178.719 176.300 0.007 0.000 1.080 74 M CA 2.501 57.804 55.300 0.005 0.000 1.079 74 M CB -0.485 32.124 32.600 0.014 0.000 1.317 74 M HN 0.396 nan 8.290 nan 0.000 0.404 75 K N 0.011 120.426 120.400 0.025 0.000 2.063 75 K HA -0.179 4.141 4.320 0.000 0.000 0.208 75 K C 2.369 178.984 176.600 0.024 0.000 1.048 75 K CA 1.976 58.286 56.287 0.038 0.000 0.928 75 K CB -0.276 32.254 32.500 0.049 0.000 0.713 75 K HN 0.539 nan 8.250 nan 0.000 0.442 76 E N 1.774 121.983 120.200 0.016 0.000 1.998 76 E HA -0.236 4.114 4.350 0.000 0.000 0.196 76 E C 1.646 178.245 176.600 -0.002 0.000 1.003 76 E CA 1.638 58.044 56.400 0.009 0.000 0.829 76 E CB -0.916 28.788 29.700 0.007 0.000 0.777 76 E HN 0.481 nan 8.360 nan 0.000 0.460 77 E N -0.162 120.033 120.200 -0.008 0.000 2.277 77 E HA -0.283 4.067 4.350 0.000 0.000 0.216 77 E C 2.171 178.749 176.600 -0.037 0.000 1.068 77 E CA 1.590 57.978 56.400 -0.021 0.000 0.866 77 E CB -0.408 29.278 29.700 -0.023 0.000 0.749 77 E HN 0.448 nan 8.360 nan 0.000 0.465 78 L N 1.428 122.625 121.223 -0.043 0.000 2.007 78 L HA -0.132 4.208 4.340 0.000 0.000 0.205 78 L C 2.078 178.921 176.870 -0.044 0.000 1.073 78 L CA 1.793 56.586 54.840 -0.079 0.000 0.744 78 L CB -0.345 41.657 42.059 -0.096 0.000 0.898 78 L HN -0.081 nan 8.230 nan 0.000 0.435 79 E N 0.352 120.546 120.200 -0.010 0.000 2.187 79 E HA -0.309 4.041 4.350 0.000 0.000 0.199 79 E C 2.088 178.691 176.600 0.005 0.000 1.004 79 E CA 1.772 58.179 56.400 0.011 0.000 0.813 79 E CB -0.503 29.209 29.700 0.021 0.000 0.736 79 E HN 0.828 nan 8.360 nan 0.000 0.468 80 E N 1.951 122.147 120.200 -0.007 0.000 2.001 80 E HA -0.108 4.242 4.350 0.000 0.000 0.193 80 E C 2.300 178.891 176.600 -0.016 0.000 0.994 80 E CA 1.225 57.619 56.400 -0.010 0.000 0.815 80 E CB -1.042 28.651 29.700 -0.013 0.000 0.770 80 E HN 0.215 nan 8.360 nan 0.000 0.453 81 L N -0.395 120.811 121.223 -0.029 0.000 1.991 81 L HA -0.312 4.028 4.340 0.000 0.000 0.221 81 L C 3.171 180.031 176.870 -0.017 0.000 1.079 81 L CA 2.366 57.185 54.840 -0.034 0.000 0.778 81 L CB -0.858 41.167 42.059 -0.056 0.000 0.893 81 L HN 0.347 nan 8.230 nan 0.000 0.437 82 M N -0.799 118.806 119.600 0.008 0.000 2.146 82 M HA -0.254 4.226 4.480 0.000 0.000 0.256 82 M C 2.284 178.598 176.300 0.023 0.000 1.075 82 M CA 2.119 57.460 55.300 0.068 0.000 1.082 82 M CB -0.840 31.812 32.600 0.086 0.000 1.355 82 M HN 0.346 nan 8.290 nan 0.000 0.402 83 T N 0.143 114.700 114.554 0.005 0.000 2.857 83 T HA -0.110 4.240 4.350 0.000 0.000 0.266 83 T C 1.047 175.732 174.700 -0.024 0.000 1.048 83 T CA 1.475 63.572 62.100 -0.004 0.000 1.139 83 T CB -0.199 68.670 68.868 0.002 0.000 0.874 83 T HN 0.358 nan 8.240 nan 0.000 0.455 84 D N 1.250 121.629 120.400 -0.035 0.000 2.084 84 D HA 0.014 4.654 4.640 0.000 0.000 0.196 84 D C 2.058 178.311 176.300 -0.078 0.000 0.985 84 D CA 0.682 54.655 54.000 -0.044 0.000 0.826 84 D CB -0.490 40.285 40.800 -0.041 0.000 0.978 84 D HN 0.323 nan 8.370 nan 0.000 0.456 85 I N 0.779 121.276 120.570 -0.122 0.000 2.227 85 I HA -0.382 3.788 4.170 0.000 0.000 0.250 85 I C 2.586 178.563 176.117 -0.234 0.000 1.087 85 I CA 2.040 63.189 61.300 -0.251 0.000 1.352 85 I CB -0.554 37.203 38.000 -0.405 0.000 1.043 85 I HN 0.136 nan 8.210 nan 0.000 0.425 86 K N 1.318 121.641 120.400 -0.128 0.000 2.098 86 K HA -0.099 4.221 4.320 0.000 0.000 0.203 86 K C 2.145 178.726 176.600 -0.031 0.000 1.051 86 K CA 1.170 57.415 56.287 -0.070 0.000 0.957 86 K CB -0.677 31.813 32.500 -0.016 0.000 0.738 86 K HN 0.565 nan 8.250 nan 0.000 0.447 87 R N -0.565 119.920 120.500 -0.024 0.000 2.210 87 R HA 0.060 4.400 4.340 0.000 0.000 0.203 87 R C 1.735 178.034 176.300 -0.002 0.000 1.010 87 R CA 1.513 57.609 56.100 -0.007 0.000 1.008 87 R CB -0.194 30.102 30.300 -0.006 0.000 0.923 87 R HN 0.257 nan 8.270 nan 0.000 0.469 88 T N 0.732 115.281 114.554 -0.008 0.000 2.939 88 T HA 0.178 4.528 4.350 0.000 0.000 0.254 88 T C 1.902 176.632 174.700 0.051 0.000 1.041 88 T CA 0.863 62.968 62.100 0.007 0.000 1.142 88 T CB -0.003 68.861 68.868 -0.006 0.000 0.874 88 T HN 0.404 nan 8.240 nan 0.000 0.452 89 A N 2.374 125.227 122.820 0.056 0.000 1.985 89 A HA -0.258 4.062 4.320 0.000 0.000 0.223 89 A C 2.181 179.882 177.584 0.194 0.000 1.189 89 A CA 1.956 54.109 52.037 0.194 0.000 0.658 89 A CB -0.648 18.383 19.000 0.053 0.000 0.820 89 A HN 0.389 nan 8.150 nan 0.000 0.464 90 N N -1.123 117.624 118.700 0.080 0.000 2.376 90 N HA -0.045 4.695 4.740 0.000 0.000 0.177 90 N C 1.653 177.167 175.510 0.008 0.000 1.024 90 N CA 1.139 54.217 53.050 0.046 0.000 0.893 90 N CB -0.140 38.366 38.487 0.031 0.000 0.980 90 N HN 0.675 nan 8.380 nan 0.000 0.439 91 K N 0.715 121.116 120.400 0.002 0.000 1.991 91 K HA -0.060 4.260 4.320 0.000 0.000 0.212 91 K C 1.848 178.419 176.600 -0.049 0.000 1.049 91 K CA 1.128 57.405 56.287 -0.018 0.000 0.932 91 K CB -0.152 32.341 32.500 -0.013 0.000 0.717 91 K HN -0.162 nan 8.250 nan 0.000 0.441 92 V N 1.605 121.482 119.914 -0.062 0.000 2.324 92 V HA -0.283 3.837 4.120 0.000 0.000 0.250 92 V C 2.543 178.461 176.094 -0.292 0.000 1.060 92 V CA 1.901 64.100 62.300 -0.168 0.000 1.042 92 V CB -0.558 31.168 31.823 -0.162 0.000 0.650 92 V HN 0.388 nan 8.190 nan 0.000 0.450 93 R N -0.208 120.130 120.500 -0.271 0.000 2.127 93 R HA -0.148 4.192 4.340 0.000 0.000 0.238 93 R C 2.278 178.494 176.300 -0.140 0.000 1.134 93 R CA 1.586 57.521 56.100 -0.275 0.000 0.975 93 R CB -0.634 29.607 30.300 -0.098 0.000 0.865 93 R HN 0.612 nan 8.270 nan 0.000 0.447 94 G N 0.279 109.026 108.800 -0.088 0.000 2.404 94 G HA2 -0.276 3.684 3.960 0.000 0.000 0.214 94 G HA3 -0.276 3.684 3.960 0.000 0.000 0.214 94 G C 1.737 176.610 174.900 -0.045 0.000 1.189 94 G CA 1.173 46.245 45.100 -0.048 0.000 0.789 94 G HN 0.436 nan 8.290 nan 0.000 0.533 95 K N 0.829 121.192 120.400 -0.061 0.000 2.228 95 K HA 0.079 4.399 4.320 0.000 0.000 0.205 95 K C 2.353 178.933 176.600 -0.033 0.000 1.045 95 K CA 1.529 57.785 56.287 -0.051 0.000 0.931 95 K CB -0.743 31.716 32.500 -0.069 0.000 0.727 95 K HN 0.392 nan 8.250 nan 0.000 0.458 96 L N -0.218 120.974 121.223 -0.052 0.000 2.072 96 L HA -0.167 4.173 4.340 0.000 0.000 0.205 96 L C 3.379 180.316 176.870 0.112 0.000 1.079 96 L CA 1.907 56.774 54.840 0.044 0.000 0.752 96 L CB -0.920 41.099 42.059 -0.066 0.000 0.906 96 L HN 0.604 nan 8.230 nan 0.000 0.436 97 K N 0.175 120.599 120.400 0.040 0.000 1.991 97 K HA -0.225 4.095 4.320 0.000 0.000 0.212 97 K C 1.979 178.588 176.600 0.016 0.000 1.049 97 K CA 2.315 58.620 56.287 0.030 0.000 0.932 97 K CB -1.758 30.748 32.500 0.010 0.000 0.717 97 K HN 0.307 nan 8.250 nan 0.000 0.441 98 T N 1.122 115.686 114.554 0.016 0.000 2.592 98 T HA -0.202 4.148 4.350 0.000 0.000 0.267 98 T C 1.971 176.689 174.700 0.030 0.000 1.060 98 T CA 1.912 64.025 62.100 0.021 0.000 1.167 98 T CB -0.441 68.442 68.868 0.026 0.000 0.863 98 T HN 0.440 nan 8.240 nan 0.000 0.431 99 I N 1.364 121.968 120.570 0.056 0.000 2.091 99 I HA -0.270 3.900 4.170 0.000 0.000 0.239 99 I C 3.237 179.302 176.117 -0.085 0.000 1.061 99 I CA 2.187 63.536 61.300 0.082 0.000 1.317 99 I CB -1.017 37.097 38.000 0.190 0.000 1.031 99 I HN 0.458 nan 8.210 nan 0.000 0.401 100 E N 1.179 121.257 120.200 -0.202 0.000 2.065 100 E HA -0.268 4.082 4.350 0.000 0.000 0.201 100 E C 2.090 178.573 176.600 -0.195 0.000 1.016 100 E CA 1.876 58.043 56.400 -0.388 0.000 0.818 100 E CB -1.122 28.457 29.700 -0.201 0.000 0.749 100 E HN 0.508 nan 8.360 nan 0.000 0.453 101 L N 0.254 121.422 121.223 -0.091 0.000 1.976 101 L HA -0.210 4.130 4.340 0.000 0.000 0.209 101 L C 2.718 179.553 176.870 -0.057 0.000 1.071 101 L CA 2.030 56.835 54.840 -0.058 0.000 0.746 101 L CB -0.558 41.484 42.059 -0.028 0.000 0.890 101 L HN 0.473 nan 8.230 nan 0.000 0.432 102 N N -0.092 118.588 118.700 -0.034 0.000 2.132 102 N HA -0.250 4.490 4.740 0.000 0.000 0.191 102 N C 1.837 177.312 175.510 -0.059 0.000 1.015 102 N CA 1.181 54.215 53.050 -0.027 0.000 0.864 102 N CB -0.117 38.396 38.487 0.043 0.000 1.006 102 N HN 0.309 nan 8.380 nan 0.000 0.430 103 I N 1.200 121.719 120.570 -0.085 0.000 2.353 103 I HA -0.177 3.993 4.170 0.000 0.000 0.248 103 I C 2.726 178.781 176.117 -0.105 0.000 1.119 103 I CA 1.158 62.391 61.300 -0.112 0.000 1.417 103 I CB -0.267 37.626 38.000 -0.178 0.000 1.078 103 I HN 0.286 nan 8.210 nan 0.000 0.421 104 E N 0.670 120.807 120.200 -0.104 0.000 2.472 104 E HA -0.007 4.343 4.350 0.000 0.000 0.200 104 E C 1.087 177.648 176.600 -0.065 0.000 1.046 104 E CA 1.276 57.629 56.400 -0.078 0.000 0.871 104 E CB -0.883 28.776 29.700 -0.070 0.000 0.806 104 E HN 0.652 nan 8.360 nan 0.000 0.533 114 A N 0.387 123.206 122.820 -0.002 0.000 1.864 114 A HA 0.193 4.513 4.320 0.000 0.000 0.213 114 A C 1.434 179.020 177.584 0.003 0.000 1.266 114 A CA 1.862 53.903 52.037 0.007 0.000 0.612 114 A CB -0.947 18.064 19.000 0.018 0.000 0.940 114 A HN 0.787 nan 8.150 nan 0.000 0.463 115 D N 0.086 120.490 120.400 0.006 0.000 2.220 115 D HA -0.224 4.416 4.640 0.000 0.000 0.198 115 D C 2.195 178.453 176.300 -0.069 0.000 1.001 115 D CA 1.893 55.886 54.000 -0.011 0.000 0.875 115 D CB -0.525 40.287 40.800 0.020 0.000 0.921 115 D HN 0.362 nan 8.370 nan 0.000 0.454 116 L N 1.154 122.344 121.223 -0.055 0.000 1.961 116 L HA -0.081 4.259 4.340 0.000 0.000 0.209 116 L C 3.056 179.883 176.870 -0.071 0.000 1.075 116 L CA 3.123 57.916 54.840 -0.079 0.000 0.749 116 L CB -1.973 40.050 42.059 -0.060 0.000 0.890 116 L HN 0.248 nan 8.230 nan 0.000 0.433 117 R N -0.233 120.247 120.500 -0.032 0.000 2.154 117 R HA -0.179 4.161 4.340 0.000 0.000 0.248 117 R C 2.254 178.559 176.300 0.009 0.000 1.155 117 R CA 1.925 58.021 56.100 -0.006 0.000 0.979 117 R CB -1.632 28.672 30.300 0.007 0.000 0.869 117 R HN 0.815 nan 8.270 nan 0.000 0.452 118 I N 0.041 120.614 120.570 0.004 0.000 2.118 118 I HA -0.373 3.797 4.170 0.000 0.000 0.241 118 I C 2.930 179.064 176.117 0.028 0.000 1.070 118 I CA 2.114 63.440 61.300 0.044 0.000 1.327 118 I CB -0.208 37.831 38.000 0.065 0.000 1.034 118 I HN 0.404 nan 8.210 nan 0.000 0.405 119 R N 0.676 121.085 120.500 -0.151 0.000 2.062 119 R HA -0.167 4.173 4.340 0.000 0.000 0.231 119 R C 2.597 178.927 176.300 0.051 0.000 1.136 119 R CA 1.804 57.781 56.100 -0.205 0.000 0.948 119 R CB -0.774 29.103 30.300 -0.706 0.000 0.845 119 R HN 0.300 nan 8.270 nan 0.000 0.430 120 K N 0.599 120.999 120.400 0.001 0.000 2.242 120 K HA -0.209 4.111 4.320 0.000 0.000 0.206 120 K C 1.978 178.669 176.600 0.152 0.000 1.045 120 K CA 2.368 58.688 56.287 0.054 0.000 0.930 120 K CB -1.234 31.276 32.500 0.016 0.000 0.726 120 K HN 0.280 nan 8.250 nan 0.000 0.462 121 T N -0.579 114.059 114.554 0.141 0.000 2.898 121 T HA -0.066 4.284 4.350 0.000 0.000 0.241 121 T C 2.004 176.821 174.700 0.196 0.000 1.024 121 T CA 0.649 62.841 62.100 0.153 0.000 1.174 121 T CB -0.102 68.833 68.868 0.112 0.000 0.873 121 T HN 0.497 nan 8.240 nan 0.000 0.422 122 Q N 0.482 120.427 119.800 0.242 0.000 2.045 122 Q HA -0.238 4.102 4.340 0.000 0.000 0.215 122 Q C 1.908 178.050 176.000 0.236 0.000 1.026 122 Q CA 2.327 58.299 55.803 0.282 0.000 0.885 122 Q CB -1.073 27.946 28.738 0.469 0.000 0.984 122 Q HN 0.688 nan 8.270 nan 0.000 0.414 123 Y N 1.057 121.464 120.300 0.179 0.000 1.956 123 Y HA -0.341 4.209 4.550 0.000 0.000 0.258 123 Y C 2.796 178.740 175.900 0.074 0.000 1.152 123 Y CA 2.600 60.766 58.100 0.109 0.000 1.093 123 Y CB -0.977 37.553 38.460 0.117 0.000 0.945 123 Y HN 0.168 nan 8.280 nan 0.000 0.488 124 S N -0.847 114.958 115.700 0.174 0.000 2.409 124 S HA -0.303 4.167 4.470 0.000 0.000 0.237 124 S C 1.875 176.447 174.600 -0.047 0.000 1.060 124 S CA 2.182 60.401 58.200 0.031 0.000 1.052 124 S CB -0.867 62.416 63.200 0.139 0.000 0.871 124 S HN 0.755 nan 8.310 nan 0.000 0.465 125 T N 2.620 117.175 114.554 0.003 0.000 2.588 125 T HA -0.047 4.303 4.350 0.000 0.000 0.261 125 T C 1.767 176.447 174.700 -0.033 0.000 1.069 125 T CA 1.429 63.532 62.100 0.005 0.000 1.172 125 T CB -0.467 68.426 68.868 0.042 0.000 0.863 125 T HN 0.255 nan 8.240 nan 0.000 0.408 126 I N 2.016 122.557 120.570 -0.048 0.000 2.147 126 I HA -0.229 3.941 4.170 0.000 0.000 0.245 126 I C 2.620 178.672 176.117 -0.108 0.000 1.059 126 I CA 1.466 62.723 61.300 -0.072 0.000 1.320 126 I CB -1.637 36.306 38.000 -0.096 0.000 1.021 126 I HN 0.210 nan 8.210 nan 0.000 0.415 127 S N 0.172 115.712 115.700 -0.267 0.000 2.356 127 S HA -0.230 4.240 4.470 0.000 0.000 0.223 127 S C 2.426 177.001 174.600 -0.043 0.000 1.032 127 S CA 1.943 59.975 58.200 -0.280 0.000 1.005 127 S CB -0.712 62.152 63.200 -0.561 0.000 0.867 127 S HN 0.639 nan 8.310 nan 0.000 0.449 128 R N 1.451 121.927 120.500 -0.040 0.000 2.061 128 R HA 0.018 4.358 4.340 0.000 0.000 0.230 128 R C 2.516 178.839 176.300 0.038 0.000 1.140 128 R CA 2.337 58.444 56.100 0.012 0.000 0.940 128 R CB -1.887 28.415 30.300 0.004 0.000 0.839 128 R HN 0.561 nan 8.270 nan 0.000 0.429 129 K N 0.059 120.478 120.400 0.032 0.000 2.144 129 K HA -0.173 4.147 4.320 0.000 0.000 0.209 129 K C 2.036 178.677 176.600 0.068 0.000 1.047 129 K CA 1.997 58.307 56.287 0.039 0.000 0.927 129 K CB -1.157 31.363 32.500 0.034 0.000 0.716 129 K HN 0.656 nan 8.250 nan 0.000 0.454 130 F N 0.483 120.399 119.950 -0.058 0.000 2.118 130 F HA -0.030 4.497 4.527 0.000 0.000 0.293 130 F C 2.262 178.040 175.800 -0.037 0.000 1.102 130 F CA 1.317 59.285 58.000 -0.054 0.000 1.247 130 F CB -0.007 38.950 39.000 -0.072 0.000 1.017 130 F HN -0.046 nan 8.300 nan 0.000 0.475 131 V N 0.909 120.882 119.914 0.099 0.000 2.568 131 V HA -0.293 3.827 4.120 0.000 0.000 0.253 131 V C 2.661 178.708 176.094 -0.079 0.000 1.072 131 V CA 2.304 64.598 62.300 -0.010 0.000 1.084 131 V CB -1.795 30.062 31.823 0.057 0.000 0.676 131 V HN 0.577 nan 8.190 nan 0.000 0.469 132 E N -0.302 119.864 120.200 -0.055 0.000 2.046 132 E HA -0.187 4.163 4.350 0.000 0.000 0.190 132 E C 2.297 178.848 176.600 -0.081 0.000 0.982 132 E CA 1.615 57.986 56.400 -0.048 0.000 0.800 132 E CB -0.888 28.799 29.700 -0.022 0.000 0.756 132 E HN 0.384 nan 8.360 nan 0.000 0.449 133 V N 0.871 120.706 119.914 -0.131 0.000 2.282 133 V HA -0.333 3.787 4.120 0.000 0.000 0.249 133 V C 2.773 178.782 176.094 -0.142 0.000 1.057 133 V CA 2.340 64.556 62.300 -0.139 0.000 1.032 133 V CB -0.461 31.242 31.823 -0.199 0.000 0.645 133 V HN 0.559 nan 8.190 nan 0.000 0.447 134 M N -1.161 118.271 119.600 -0.280 0.000 2.288 134 M HA -0.055 4.425 4.480 0.000 0.000 0.266 134 M C 2.302 178.592 176.300 -0.017 0.000 1.072 134 M CA 1.345 56.519 55.300 -0.211 0.000 1.132 134 M CB -0.929 31.412 32.600 -0.432 0.000 1.386 134 M HN 0.316 nan 8.290 nan 0.000 0.432 135 S N 0.686 116.356 115.700 -0.049 0.000 2.561 135 S HA -0.097 4.373 4.470 0.000 0.000 0.225 135 S C 1.121 175.727 174.600 0.011 0.000 0.977 135 S CA 1.149 59.347 58.200 -0.003 0.000 0.926 135 S CB -0.223 62.970 63.200 -0.012 0.000 0.769 135 S HN 0.594 nan 8.310 nan 0.000 0.533 136 D N -1.165 119.246 120.400 0.018 0.000 2.423 136 D HA -0.029 4.611 4.640 0.000 0.000 0.208 136 D C 1.473 177.804 176.300 0.051 0.000 1.068 136 D CA -0.008 54.005 54.000 0.021 0.000 0.860 136 D CB -0.441 40.365 40.800 0.009 0.000 0.992 136 D HN 0.485 nan 8.370 nan 0.000 0.504 137 Y N 0.890 121.158 120.300 -0.053 0.000 2.286 137 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 137 Y C 1.838 177.731 175.900 -0.012 0.000 1.124 137 Y CA 1.590 59.667 58.100 -0.038 0.000 1.178 137 Y CB -0.472 37.947 38.460 -0.068 0.000 1.010 137 Y HN -0.011 nan 8.280 nan 0.000 0.536 138 N N -0.560 118.145 118.700 0.008 0.000 2.223 138 N HA -0.172 4.568 4.740 0.000 0.000 0.185 138 N C 1.757 177.194 175.510 -0.121 0.000 1.016 138 N CA 1.899 54.897 53.050 -0.087 0.000 0.863 138 N CB -0.336 38.170 38.487 0.032 0.000 0.983 138 N HN 0.355 nan 8.380 nan 0.000 0.429 139 T N -0.948 113.564 114.554 -0.071 0.000 2.708 139 T HA -0.105 4.245 4.350 0.000 0.000 0.266 139 T C 1.592 176.246 174.700 -0.077 0.000 1.037 139 T CA 1.796 63.863 62.100 -0.055 0.000 1.146 139 T CB -0.626 68.227 68.868 -0.025 0.000 0.865 139 T HN 0.346 nan 8.240 nan 0.000 0.435 140 T N 2.353 116.848 114.554 -0.097 0.000 2.653 140 T HA -0.187 4.163 4.350 0.000 0.000 0.268 140 T C 2.007 176.641 174.700 -0.109 0.000 1.035 140 T CA 1.385 63.442 62.100 -0.072 0.000 1.154 140 T CB -0.306 68.514 68.868 -0.078 0.000 0.862 140 T HN 0.484 nan 8.240 nan 0.000 0.441 141 Q N -0.141 119.534 119.800 -0.207 0.000 2.311 141 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 141 Q C 2.716 178.669 176.000 -0.079 0.000 0.954 141 Q CA 1.308 57.019 55.803 -0.154 0.000 0.885 141 Q CB -0.446 28.151 28.738 -0.234 0.000 0.963 141 Q HN 0.732 nan 8.270 nan 0.000 0.471 142 I N 0.025 120.547 120.570 -0.080 0.000 2.406 142 I HA -0.129 4.041 4.170 0.000 0.000 0.249 142 I C 1.716 177.797 176.117 -0.060 0.000 1.122 142 I CA 1.647 62.912 61.300 -0.058 0.000 1.431 142 I CB -0.566 37.406 38.000 -0.046 0.000 1.087 142 I HN 0.006 nan 8.210 nan 0.000 0.424 143 D N -1.270 119.098 120.400 -0.053 0.000 2.378 143 D HA -0.093 4.547 4.640 0.000 0.000 0.227 143 D C 1.564 177.839 176.300 -0.041 0.000 1.012 143 D CA 1.085 55.060 54.000 -0.041 0.000 0.905 143 D CB 0.107 40.894 40.800 -0.022 0.000 0.895 143 D HN 0.811 nan 8.370 nan 0.000 0.532 144 Y N 0.420 120.564 120.300 -0.260 0.000 2.539 144 Y HA 0.105 4.655 4.550 0.000 0.000 0.284 144 Y C 2.453 178.206 175.900 -0.244 0.000 1.134 144 Y CA 1.248 59.123 58.100 -0.374 0.000 1.251 144 Y CB -0.195 37.718 38.460 -0.911 0.000 1.260 144 Y HN -0.128 nan 8.280 nan 0.000 0.528 145 R N 0.913 121.246 120.500 -0.279 0.000 2.120 145 R HA -0.118 4.222 4.340 0.000 0.000 0.234 145 R C 1.534 177.697 176.300 -0.228 0.000 1.123 145 R CA 2.089 58.015 56.100 -0.290 0.000 0.975 145 R CB -1.517 28.696 30.300 -0.145 0.000 0.866 145 R HN 0.510 nan 8.270 nan 0.000 0.446 146 D N -0.214 120.088 120.400 -0.162 0.000 2.087 146 D HA -0.006 4.634 4.640 0.000 0.000 0.201 146 D C 2.583 178.810 176.300 -0.121 0.000 0.980 146 D CA 2.315 56.247 54.000 -0.114 0.000 0.849 146 D CB -0.760 39.995 40.800 -0.074 0.000 1.001 146 D HN 0.458 nan 8.370 nan 0.000 0.452 147 R N 0.581 121.016 120.500 -0.108 0.000 2.244 147 R HA -0.176 4.164 4.340 0.000 0.000 0.252 147 R C 2.378 178.603 176.300 -0.125 0.000 1.177 147 R CA 1.917 57.965 56.100 -0.087 0.000 1.004 147 R CB -2.100 28.174 30.300 -0.043 0.000 0.873 147 R HN 0.514 nan 8.270 nan 0.000 0.469 148 C N -1.044 118.122 119.300 -0.222 0.000 2.602 148 C HA 0.316 4.776 4.460 0.000 0.000 0.282 148 C C 3.056 177.937 174.990 -0.182 0.000 1.313 148 C CA 1.850 60.706 59.018 -0.270 0.000 1.699 148 C CB -0.324 27.089 27.740 -0.546 0.000 2.124 148 C HN 0.605 nan 8.230 nan 0.000 0.509 149 K N 0.870 121.166 120.400 -0.173 0.000 2.281 149 K HA 0.131 4.451 4.320 0.000 0.000 0.203 149 K C 2.186 178.736 176.600 -0.083 0.000 1.046 149 K CA 2.100 58.318 56.287 -0.115 0.000 0.938 149 K CB -1.451 30.988 32.500 -0.102 0.000 0.737 149 K HN 1.027 nan 8.250 nan 0.000 0.458 150 A N 1.447 124.218 122.820 -0.081 0.000 1.954 150 A HA -0.326 3.994 4.320 0.000 0.000 0.222 150 A C 2.513 180.067 177.584 -0.050 0.000 1.199 150 A CA 2.308 54.310 52.037 -0.058 0.000 0.657 150 A CB -0.443 18.524 19.000 -0.054 0.000 0.823 150 A HN 0.680 nan 8.150 nan 0.000 0.463 151 R N -1.222 119.244 120.500 -0.056 0.000 2.075 151 R HA 0.064 4.404 4.340 0.000 0.000 0.226 151 R C 2.281 178.556 176.300 -0.041 0.000 1.114 151 R CA 1.361 57.435 56.100 -0.044 0.000 0.972 151 R CB -0.797 29.475 30.300 -0.046 0.000 0.869 151 R HN 0.518 nan 8.270 nan 0.000 0.437 152 I N 1.028 121.568 120.570 -0.050 0.000 2.850 152 I HA -0.139 4.031 4.170 0.000 0.000 0.266 152 I C 1.804 177.900 176.117 -0.034 0.000 1.257 152 I CA 1.634 62.909 61.300 -0.042 0.000 1.465 152 I CB -0.642 37.329 38.000 -0.048 0.000 1.091 152 I HN 0.064 nan 8.210 nan 0.000 0.467 153 K N 0.349 120.728 120.400 -0.035 0.000 2.225 153 K HA 0.161 4.481 4.320 0.000 0.000 0.204 153 K C 2.456 179.042 176.600 -0.024 0.000 1.047 153 K CA 1.321 57.592 56.287 -0.028 0.000 0.970 153 K CB -0.787 31.695 32.500 -0.029 0.000 0.939 153 K HN 0.537 nan 8.250 nan 0.000 0.472 154 R N 1.829 122.314 120.500 -0.024 0.000 2.293 154 R HA -0.105 4.235 4.340 0.000 0.000 0.219 154 R C 2.258 178.547 176.300 -0.018 0.000 1.091 154 R CA 2.066 58.154 56.100 -0.020 0.000 1.004 154 R CB -1.864 28.424 30.300 -0.020 0.000 0.865 154 R HN 0.520 nan 8.270 nan 0.000 0.469 155 Q N 0.231 120.019 119.800 -0.020 0.000 2.062 155 Q HA 0.307 4.647 4.340 0.000 0.000 0.196 155 Q C 1.697 177.688 176.000 -0.015 0.000 0.967 155 Q CA 1.116 56.910 55.803 -0.017 0.000 0.832 155 Q CB -0.266 28.461 28.738 -0.019 0.000 0.899 155 Q HN 0.698 nan 8.270 nan 0.000 0.442 156 M N 0.000 119.590 119.600 -0.016 0.000 2.572 156 M HA 0.000 4.480 4.480 0.000 0.000 0.227 156 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 156 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 156 M HN 0.000 nan 8.290 nan 0.000 0.411