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 3hx8_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXQSAKEAI EAANADFVKA YNSKDAAGVA DATA SEQUENCE SKYXDDAAAF PPDXARVDGR QNIQKLWQGA XDXGISELKL TTLDVQESGD DATA SEQUENCE FAFESGSFSL KAPGKDSKLV DAAGKYVVVW RKGQDGGWKL YRDIWNSDPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 S N 1.612 117.295 115.700 -0.029 0.000 2.632 24 S HA 0.625 5.101 4.470 0.010 0.000 0.267 24 S C 1.279 175.832 174.600 -0.079 0.000 1.276 24 S CA 0.036 58.210 58.200 -0.044 0.000 0.998 24 S CB 1.451 64.604 63.200 -0.078 0.000 0.953 24 S HN 0.845 nan 8.310 nan 0.000 0.547 25 A N 1.547 124.306 122.820 -0.101 0.000 1.917 25 A HA -0.196 4.130 4.320 0.010 0.000 0.219 25 A C 2.134 179.383 177.584 -0.559 0.000 1.182 25 A CA 2.215 54.041 52.037 -0.351 0.000 0.633 25 A CB -1.154 17.603 19.000 -0.405 0.000 0.819 25 A HN 0.994 nan 8.150 nan 0.000 0.448 26 K N -0.142 120.026 120.400 -0.387 0.000 2.074 26 K HA -0.219 4.107 4.320 0.010 0.000 0.209 26 K C 1.898 178.315 176.600 -0.305 0.000 1.048 26 K CA 2.000 58.073 56.287 -0.356 0.000 0.926 26 K CB -0.236 32.121 32.500 -0.238 0.000 0.713 26 K HN 0.635 nan 8.250 nan 0.000 0.444 27 E N -0.410 119.659 120.200 -0.218 0.000 2.072 27 E HA -0.155 4.201 4.350 0.010 0.000 0.191 27 E C 1.984 178.479 176.600 -0.175 0.000 0.985 27 E CA 0.945 57.250 56.400 -0.159 0.000 0.801 27 E CB -0.117 29.525 29.700 -0.096 0.000 0.750 27 E HN 0.485 nan 8.360 nan 0.000 0.452 28 A N 1.030 123.732 122.820 -0.197 0.000 1.933 28 A HA -0.163 4.163 4.320 0.010 0.000 0.218 28 A C 2.134 179.538 177.584 -0.299 0.000 1.175 28 A CA 1.037 52.989 52.037 -0.141 0.000 0.628 28 A CB -0.497 18.533 19.000 0.049 0.000 0.814 28 A HN 0.146 nan 8.150 nan 0.000 0.444 29 I N -0.763 119.451 120.570 -0.593 0.000 2.315 29 I HA -0.195 3.981 4.170 0.010 0.000 0.248 29 I C 2.499 178.330 176.117 -0.477 0.000 1.117 29 I CA 1.494 62.283 61.300 -0.852 0.000 1.404 29 I CB -0.206 37.063 38.000 -1.218 0.000 1.071 29 I HN 0.369 nan 8.210 nan 0.000 0.419 30 E N 1.701 121.716 120.200 -0.307 0.000 2.058 30 E HA -0.243 4.112 4.350 0.010 0.000 0.194 30 E C 2.118 178.656 176.600 -0.104 0.000 0.997 30 E CA 2.022 58.324 56.400 -0.163 0.000 0.801 30 E CB -0.219 29.407 29.700 -0.123 0.000 0.746 30 E HN 0.419 nan 8.360 nan 0.000 0.450 31 A N 0.614 123.375 122.820 -0.098 0.000 1.930 31 A HA 0.020 4.345 4.320 0.010 0.000 0.217 31 A C 2.439 180.020 177.584 -0.004 0.000 1.175 31 A CA 2.029 54.043 52.037 -0.038 0.000 0.627 31 A CB -0.967 18.018 19.000 -0.026 0.000 0.815 31 A HN 0.388 nan 8.150 nan 0.000 0.443 32 A N 0.363 123.165 122.820 -0.030 0.000 1.902 32 A HA -0.208 4.118 4.320 0.010 0.000 0.217 32 A C 1.939 179.624 177.584 0.167 0.000 1.181 32 A CA 1.845 53.929 52.037 0.079 0.000 0.623 32 A CB -0.610 18.409 19.000 0.031 0.000 0.818 32 A HN 0.528 nan 8.150 nan 0.000 0.443 33 N N 0.305 119.055 118.700 0.083 0.000 2.188 33 N HA -0.067 4.678 4.740 0.010 0.000 0.184 33 N C 1.882 177.458 175.510 0.110 0.000 1.018 33 N CA 1.418 54.531 53.050 0.105 0.000 0.858 33 N CB -0.558 37.942 38.487 0.021 0.000 0.989 33 N HN 0.466 nan 8.380 nan 0.000 0.426 34 A N 1.449 124.307 122.820 0.063 0.000 1.883 34 A HA -0.167 4.159 4.320 0.010 0.000 0.217 34 A C 1.789 179.422 177.584 0.081 0.000 1.186 34 A CA 1.687 53.759 52.037 0.058 0.000 0.624 34 A CB -0.496 18.520 19.000 0.027 0.000 0.822 34 A HN 0.142 nan 8.150 nan 0.000 0.444 35 D N -1.054 119.402 120.400 0.093 0.000 2.104 35 D HA -0.162 4.483 4.640 0.010 0.000 0.194 35 D C 1.620 177.981 176.300 0.101 0.000 0.994 35 D CA 1.363 55.416 54.000 0.088 0.000 0.830 35 D CB -0.508 40.352 40.800 0.100 0.000 0.959 35 D HN 0.464 nan 8.370 nan 0.000 0.452 36 F N 1.409 121.360 119.950 0.001 0.000 2.075 36 F HA -0.216 4.316 4.527 0.009 0.000 0.297 36 F C 2.303 178.069 175.800 -0.056 0.000 1.113 36 F CA 1.106 59.080 58.000 -0.045 0.000 1.218 36 F CB -0.332 38.624 39.000 -0.074 0.000 0.984 36 F HN -0.213 nan 8.300 nan 0.000 0.472 37 V N 0.724 120.793 119.914 0.259 0.000 2.358 37 V HA -0.300 3.826 4.120 0.010 0.000 0.246 37 V C 2.441 178.582 176.094 0.079 0.000 1.047 37 V CA 2.193 64.591 62.300 0.163 0.000 1.035 37 V CB -0.790 31.101 31.823 0.114 0.000 0.658 37 V HN 0.332 nan 8.190 nan 0.000 0.452 38 K N 0.563 120.992 120.400 0.048 0.000 2.032 38 K HA -0.205 4.121 4.320 0.010 0.000 0.209 38 K C 2.193 178.776 176.600 -0.029 0.000 1.048 38 K CA 1.748 58.043 56.287 0.013 0.000 0.927 38 K CB -0.376 32.131 32.500 0.012 0.000 0.712 38 K HN 0.402 nan 8.250 nan 0.000 0.441 39 A N 0.305 123.084 122.820 -0.068 0.000 1.902 39 A HA -0.200 4.126 4.320 0.010 0.000 0.217 39 A C 2.103 179.571 177.584 -0.194 0.000 1.181 39 A CA 1.515 53.471 52.037 -0.135 0.000 0.623 39 A CB -0.967 17.924 19.000 -0.182 0.000 0.818 39 A HN 0.598 nan 8.150 nan 0.000 0.443 40 Y N 1.217 121.351 120.300 -0.277 0.000 2.145 40 Y HA -0.186 4.369 4.550 0.009 0.000 0.286 40 Y C 1.994 177.813 175.900 -0.135 0.000 1.145 40 Y CA 2.180 60.116 58.100 -0.274 0.000 1.148 40 Y CB -0.091 38.165 38.460 -0.339 0.000 0.981 40 Y HN 0.323 nan 8.280 nan 0.000 0.507 41 N N -0.644 118.060 118.700 0.007 0.000 2.494 41 N HA -0.064 4.682 4.740 0.010 0.000 0.182 41 N C 1.274 176.745 175.510 -0.066 0.000 1.076 41 N CA 1.056 54.113 53.050 0.012 0.000 0.908 41 N CB -0.069 38.466 38.487 0.079 0.000 0.967 41 N HN 0.221 nan 8.380 nan 0.000 0.449 42 S N 0.484 116.124 115.700 -0.100 0.000 2.650 42 S HA 0.113 4.589 4.470 0.010 0.000 0.219 42 S C 0.436 174.950 174.600 -0.143 0.000 0.960 42 S CA -0.133 58.007 58.200 -0.100 0.000 0.925 42 S CB 0.152 63.305 63.200 -0.079 0.000 0.775 42 S HN 0.231 nan 8.310 nan 0.000 0.525 43 K N 1.514 121.770 120.400 -0.241 0.000 3.077 43 K HA -0.183 4.143 4.320 0.010 0.000 0.264 43 K C -0.955 175.523 176.600 -0.203 0.000 1.008 43 K CA 0.559 56.685 56.287 -0.268 0.000 0.740 43 K CB -1.106 31.293 32.500 -0.167 0.000 1.273 43 K HN 0.309 nan 8.250 nan 0.000 0.477 44 D N -0.288 119.983 120.400 -0.214 0.000 2.458 44 D HA 0.401 5.047 4.640 0.010 0.000 0.258 44 D C 0.898 177.109 176.300 -0.149 0.000 1.134 44 D CA 0.320 54.234 54.000 -0.144 0.000 0.915 44 D CB 0.869 41.600 40.800 -0.114 0.000 1.028 44 D HN 0.213 nan 8.370 nan 0.000 0.508 45 A N 3.089 125.845 122.820 -0.108 0.000 1.940 45 A HA -0.057 4.269 4.320 0.010 0.000 0.219 45 A C 2.155 179.728 177.584 -0.020 0.000 1.176 45 A CA 1.819 53.832 52.037 -0.040 0.000 0.631 45 A CB -0.469 18.543 19.000 0.021 0.000 0.814 45 A HN 0.567 nan 8.150 nan 0.000 0.446 46 A N -0.466 122.339 122.820 -0.025 0.000 1.908 46 A HA 0.081 4.407 4.320 0.010 0.000 0.218 46 A C 2.433 180.009 177.584 -0.014 0.000 1.181 46 A CA 2.024 54.056 52.037 -0.009 0.000 0.627 46 A CB -1.428 17.566 19.000 -0.011 0.000 0.818 46 A HN 0.761 nan 8.150 nan 0.000 0.445 47 G N -0.648 108.124 108.800 -0.046 0.000 2.418 47 G HA2 -0.104 3.862 3.960 0.010 0.000 0.217 47 G HA3 -0.104 3.862 3.960 0.010 0.000 0.217 47 G C 1.506 176.350 174.900 -0.093 0.000 1.158 47 G CA 1.277 46.343 45.100 -0.057 0.000 0.771 47 G HN 0.332 nan 8.290 nan 0.000 0.545 48 V N 1.541 121.346 119.914 -0.181 0.000 2.307 48 V HA -0.106 4.020 4.120 0.010 0.000 0.245 48 V C 3.324 179.403 176.094 -0.025 0.000 1.045 48 V CA 1.991 64.075 62.300 -0.360 0.000 1.024 48 V CB -0.918 30.522 31.823 -0.639 0.000 0.651 48 V HN 0.457 nan 8.190 nan 0.000 0.449 49 A N -0.453 122.414 122.820 0.078 0.000 1.972 49 A HA -0.190 4.136 4.320 0.010 0.000 0.219 49 A C 2.384 180.123 177.584 0.258 0.000 1.169 49 A CA 2.009 54.159 52.037 0.188 0.000 0.635 49 A CB -0.620 18.426 19.000 0.078 0.000 0.810 49 A HN 0.503 nan 8.150 nan 0.000 0.446 50 S N -0.188 115.603 115.700 0.151 0.000 2.507 50 S HA -0.047 4.429 4.470 0.010 0.000 0.235 50 S C 1.556 176.266 174.600 0.182 0.000 0.988 50 S CA 0.830 59.114 58.200 0.141 0.000 0.944 50 S CB -0.065 63.182 63.200 0.079 0.000 0.762 50 S HN 0.457 nan 8.310 nan 0.000 0.526 51 K N 0.394 120.929 120.400 0.225 0.000 2.459 51 K HA 0.165 4.491 4.320 0.010 0.000 0.193 51 K C -0.063 176.632 176.600 0.158 0.000 1.030 51 K CA 0.363 56.773 56.287 0.205 0.000 1.026 51 K CB -0.117 32.512 32.500 0.215 0.000 0.809 51 K HN 0.403 nan 8.250 nan 0.000 0.504 55 D N 1.108 121.607 120.400 0.165 0.000 2.491 55 D HA 0.432 5.077 4.640 0.010 0.000 0.228 55 D C 0.597 176.973 176.300 0.127 0.000 1.183 55 D CA -0.297 53.792 54.000 0.149 0.000 0.827 55 D CB -0.210 40.704 40.800 0.190 0.000 0.989 55 D HN 0.209 nan 8.370 nan 0.000 0.494 56 A N 0.273 123.182 122.820 0.147 0.000 2.366 56 A HA 0.612 4.937 4.320 0.010 0.000 0.250 56 A C 0.267 177.835 177.584 -0.026 0.000 1.099 56 A CA 0.035 52.123 52.037 0.084 0.000 0.794 56 A CB 0.333 19.540 19.000 0.345 0.000 1.056 56 A HN 0.515 nan 8.150 nan 0.000 0.499 57 A N -0.660 122.140 122.820 -0.034 0.000 2.449 57 A HA 0.758 5.084 4.320 0.010 0.000 0.302 57 A C -0.242 177.333 177.584 -0.016 0.000 1.048 57 A CA 0.095 52.047 52.037 -0.142 0.000 0.708 57 A CB 1.257 20.087 19.000 -0.283 0.000 1.274 57 A HN 2.282 nan 8.150 nan 0.000 0.410 58 A N 0.713 123.417 122.820 -0.194 0.000 2.340 58 A HA 0.854 5.179 4.320 0.010 0.000 0.331 58 A C -1.305 176.045 177.584 -0.390 0.000 1.140 58 A CA -0.405 51.639 52.037 0.011 0.000 0.801 58 A CB 0.518 19.580 19.000 0.103 0.000 1.234 58 A HN 0.915 nan 8.150 nan 0.000 0.469 59 F N 2.059 121.915 119.950 -0.158 0.000 2.531 59 F HA 0.318 4.851 4.527 0.009 0.000 0.333 59 F C -2.354 173.022 175.800 -0.707 0.000 1.292 59 F CA -2.308 55.501 58.000 -0.319 0.000 1.184 59 F CB 1.247 40.117 39.000 -0.218 0.000 1.426 59 F HN 0.246 nan 8.300 nan 0.000 0.559 60 P HA 0.199 nan 4.420 nan 0.000 0.276 60 P C -2.467 174.545 177.300 -0.479 0.000 1.230 60 P CA -1.375 61.265 63.100 -0.766 0.000 0.776 60 P CB 0.244 31.765 31.700 -0.299 0.000 0.888 61 P HA 0.044 nan 4.420 nan 0.000 0.268 61 P C -0.046 177.183 177.300 -0.119 0.000 1.204 61 P CA 0.703 63.663 63.100 -0.233 0.000 0.768 61 P CB 0.212 31.818 31.700 -0.157 0.000 0.842 65 R N 0.582 120.947 120.500 -0.225 0.000 2.619 65 R HA 0.311 4.657 4.340 0.010 0.000 0.268 65 R C -0.993 175.103 176.300 -0.340 0.000 0.990 65 R CA 0.521 56.387 56.100 -0.390 0.000 1.092 65 R CB 0.135 30.186 30.300 -0.416 0.000 0.935 65 R HN 0.579 nan 8.270 nan 0.000 0.415 66 V N 4.938 124.609 119.914 -0.404 0.000 2.378 66 V HA 0.236 4.362 4.120 0.010 0.000 0.288 66 V C -0.619 175.298 176.094 -0.295 0.000 1.016 66 V CA -0.639 61.481 62.300 -0.300 0.000 0.840 66 V CB 1.694 33.344 31.823 -0.289 0.000 0.994 66 V HN 0.815 nan 8.190 nan 0.000 0.431 67 D N 3.779 124.050 120.400 -0.215 0.000 2.278 67 D HA 0.635 5.280 4.640 0.010 0.000 0.245 67 D C 0.385 176.617 176.300 -0.112 0.000 1.052 67 D CA 0.570 54.472 54.000 -0.164 0.000 0.834 67 D CB 2.135 42.857 40.800 -0.131 0.000 1.194 67 D HN 0.963 nan 8.370 nan 0.000 0.481 68 G N 1.739 110.491 108.800 -0.080 0.000 2.719 68 G HA2 -0.228 3.737 3.960 0.010 0.000 0.686 68 G HA3 -0.228 3.737 3.960 0.010 0.000 0.686 68 G C 0.682 175.549 174.900 -0.055 0.000 1.201 68 G CA -0.151 44.926 45.100 -0.038 0.000 0.768 68 G HN 0.570 nan 8.290 nan 0.000 0.629 69 R N 0.237 120.732 120.500 -0.008 0.000 2.091 69 R HA -0.124 4.221 4.340 0.010 0.000 0.238 69 R C 2.869 179.144 176.300 -0.042 0.000 1.136 69 R CA 2.874 58.966 56.100 -0.013 0.000 0.959 69 R CB -0.350 29.985 30.300 0.059 0.000 0.856 69 R HN 0.610 nan 8.270 nan 0.000 0.437 70 Q N 0.212 119.995 119.800 -0.028 0.000 2.084 70 Q HA -0.077 4.269 4.340 0.010 0.000 0.202 70 Q C 1.914 177.879 176.000 -0.058 0.000 0.978 70 Q CA 1.663 57.448 55.803 -0.031 0.000 0.844 70 Q CB -0.568 28.157 28.738 -0.021 0.000 0.898 70 Q HN 0.603 nan 8.270 nan 0.000 0.426 71 N N 0.091 118.743 118.700 -0.080 0.000 2.270 71 N HA 0.066 4.811 4.740 0.010 0.000 0.181 71 N C 1.695 177.111 175.510 -0.156 0.000 1.016 71 N CA 0.971 53.956 53.050 -0.108 0.000 0.870 71 N CB -0.205 38.212 38.487 -0.116 0.000 0.979 71 N HN 0.396 nan 8.380 nan 0.000 0.431 72 I N 1.198 121.655 120.570 -0.188 0.000 2.286 72 I HA -0.283 3.893 4.170 0.010 0.000 0.248 72 I C 2.583 178.610 176.117 -0.150 0.000 1.115 72 I CA 0.958 62.091 61.300 -0.278 0.000 1.392 72 I CB -0.218 37.512 38.000 -0.451 0.000 1.065 72 I HN 0.197 nan 8.210 nan 0.000 0.418 73 Q N 1.499 121.264 119.800 -0.059 0.000 2.077 73 Q HA -0.273 4.073 4.340 0.010 0.000 0.206 73 Q C 2.133 178.136 176.000 0.005 0.000 0.989 73 Q CA 1.883 57.699 55.803 0.022 0.000 0.853 73 Q CB 0.054 28.798 28.738 0.010 0.000 0.907 73 Q HN 0.448 nan 8.270 nan 0.000 0.418 74 K N 0.033 120.401 120.400 -0.053 0.000 2.097 74 K HA -0.160 4.165 4.320 0.010 0.000 0.205 74 K C 2.136 178.681 176.600 -0.092 0.000 1.050 74 K CA 1.051 57.303 56.287 -0.059 0.000 0.938 74 K CB -0.225 32.234 32.500 -0.068 0.000 0.718 74 K HN 0.181 nan 8.250 nan 0.000 0.442 75 L N 0.243 121.350 121.223 -0.194 0.000 1.989 75 L HA -0.162 4.183 4.340 0.010 0.000 0.211 75 L C 1.772 178.473 176.870 -0.282 0.000 1.071 75 L CA 1.835 56.477 54.840 -0.330 0.000 0.749 75 L CB -0.567 41.141 42.059 -0.585 0.000 0.890 75 L HN 0.247 nan 8.230 nan 0.000 0.431 76 W N -0.804 120.499 121.300 0.005 0.000 2.436 76 W HA -0.128 4.536 4.660 0.008 0.000 0.284 76 W C 2.719 179.249 176.519 0.017 0.000 1.225 76 W CA 0.640 58.016 57.345 0.051 0.000 1.271 76 W CB -0.220 29.260 29.460 0.034 0.000 1.114 76 W HN 0.258 nan 8.180 nan 0.000 0.559 77 Q N 0.683 120.580 119.800 0.161 0.000 2.124 77 Q HA -0.089 4.257 4.340 0.010 0.000 0.202 77 Q C 2.305 178.340 176.000 0.058 0.000 0.977 77 Q CA 2.296 58.140 55.803 0.068 0.000 0.850 77 Q CB -0.953 27.799 28.738 0.025 0.000 0.901 77 Q HN 0.198 nan 8.270 nan 0.000 0.429 78 G N 0.133 108.957 108.800 0.040 0.000 2.418 78 G HA2 -0.017 3.949 3.960 0.010 0.000 0.217 78 G HA3 -0.017 3.949 3.960 0.010 0.000 0.217 78 G C 0.668 175.612 174.900 0.074 0.000 1.158 78 G CA 0.604 45.721 45.100 0.029 0.000 0.771 78 G HN 0.607 nan 8.290 nan 0.000 0.545 84 I N 3.122 123.789 120.570 0.161 0.000 2.533 84 I HA 0.391 4.567 4.170 0.010 0.000 0.284 84 I C 0.824 177.104 176.117 0.271 0.000 1.109 84 I CA 0.410 61.831 61.300 0.202 0.000 1.412 84 I CB 1.135 39.273 38.000 0.231 0.000 1.396 84 I HN 0.287 nan 8.210 nan 0.000 0.543 85 S N 4.510 120.337 115.700 0.211 0.000 2.685 85 S HA 0.448 4.923 4.470 0.010 0.000 0.282 85 S C -0.655 174.046 174.600 0.167 0.000 1.159 85 S CA -0.758 57.575 58.200 0.222 0.000 0.833 85 S CB 2.121 65.399 63.200 0.129 0.000 1.151 85 S HN 0.621 nan 8.310 nan 0.000 0.485 86 E N -0.167 120.128 120.200 0.158 0.000 2.246 86 E HA -0.179 4.177 4.350 0.010 0.000 0.211 86 E C -0.660 175.989 176.600 0.080 0.000 1.278 86 E CA 0.350 56.813 56.400 0.105 0.000 0.694 86 E CB -1.962 27.785 29.700 0.078 0.000 1.166 86 E HN 0.698 nan 8.360 nan 0.000 0.370 87 L N 0.626 121.890 121.223 0.067 0.000 2.410 87 L HA 0.263 4.609 4.340 0.010 0.000 0.273 87 L C 0.086 176.967 176.870 0.020 0.000 1.152 87 L CA 0.631 55.453 54.840 -0.030 0.000 0.855 87 L CB 0.418 42.343 42.059 -0.224 0.000 1.129 87 L HN 0.129 nan 8.230 nan 0.000 0.463 88 K N 5.484 125.906 120.400 0.038 0.000 2.482 88 K HA 0.664 4.990 4.320 0.010 0.000 0.251 88 K C -1.507 175.140 176.600 0.078 0.000 0.936 88 K CA -0.317 56.001 56.287 0.051 0.000 0.791 88 K CB 1.877 34.410 32.500 0.055 0.000 1.213 88 K HN 0.512 nan 8.250 nan 0.000 0.428 89 L N 1.651 122.912 121.223 0.064 0.000 2.346 89 L HA 0.615 4.961 4.340 0.010 0.000 0.274 89 L C -0.614 176.333 176.870 0.128 0.000 1.007 89 L CA -0.799 54.109 54.840 0.114 0.000 0.818 89 L CB 2.372 44.430 42.059 -0.002 0.000 1.284 89 L HN 0.567 nan 8.230 nan 0.000 0.424 90 T N 0.291 114.956 114.554 0.185 0.000 2.864 90 T HA 0.252 4.607 4.350 0.010 0.000 0.299 90 T C -0.191 174.574 174.700 0.109 0.000 1.011 90 T CA -0.481 61.682 62.100 0.104 0.000 0.975 90 T CB 1.317 70.214 68.868 0.050 0.000 0.962 90 T HN 0.447 nan 8.240 nan 0.000 0.448 91 T N 4.389 118.996 114.554 0.089 0.000 2.834 91 T HA 0.234 4.589 4.350 0.010 0.000 0.298 91 T C 1.358 176.046 174.700 -0.020 0.000 0.966 91 T CA -0.248 61.883 62.100 0.052 0.000 1.141 91 T CB 0.375 69.261 68.868 0.032 0.000 0.905 91 T HN 0.428 nan 8.240 nan 0.000 0.535 92 L N 1.699 122.886 121.223 -0.060 0.000 2.515 92 L HA 0.371 4.716 4.340 0.010 0.000 0.223 92 L C 0.504 177.338 176.870 -0.060 0.000 1.079 92 L CA 0.215 55.017 54.840 -0.063 0.000 0.857 92 L CB 0.383 42.395 42.059 -0.078 0.000 1.050 92 L HN 0.539 nan 8.230 nan 0.000 0.476 93 D N -0.870 119.491 120.400 -0.064 0.000 2.886 93 D HA 0.441 5.087 4.640 0.010 0.000 0.216 93 D C -1.451 174.783 176.300 -0.111 0.000 1.256 93 D CA -0.126 53.828 54.000 -0.077 0.000 0.844 93 D CB 2.565 43.340 40.800 -0.042 0.000 1.669 93 D HN -0.315 nan 8.370 nan 0.000 0.513 94 V N 3.612 123.415 119.914 -0.185 0.000 2.623 94 V HA 0.501 4.627 4.120 0.010 0.000 0.304 94 V C -0.692 175.172 176.094 -0.384 0.000 1.054 94 V CA -0.658 61.472 62.300 -0.282 0.000 0.882 94 V CB 1.859 33.513 31.823 -0.282 0.000 1.002 94 V HN 0.520 nan 8.190 nan 0.000 0.424 95 Q N 2.685 122.104 119.800 -0.634 0.000 2.356 95 Q HA 0.561 4.907 4.340 0.010 0.000 0.270 95 Q C -0.926 174.792 176.000 -0.469 0.000 1.058 95 Q CA -0.587 54.845 55.803 -0.619 0.000 0.802 95 Q CB 3.357 31.558 28.738 -0.895 0.000 1.303 95 Q HN 0.795 nan 8.270 nan 0.000 0.444 96 E N 0.917 120.985 120.200 -0.219 0.000 2.191 96 E HA 0.430 4.786 4.350 0.010 0.000 0.274 96 E C -1.227 175.426 176.600 0.088 0.000 0.948 96 E CA -0.335 56.033 56.400 -0.053 0.000 0.802 96 E CB 1.436 31.110 29.700 -0.043 0.000 1.137 96 E HN 0.407 nan 8.360 nan 0.000 0.397 97 S N 3.032 118.864 115.700 0.221 0.000 2.356 97 S HA 0.495 4.971 4.470 0.010 0.000 0.171 97 S C 0.152 174.923 174.600 0.285 0.000 1.399 97 S CA 0.298 58.638 58.200 0.234 0.000 1.225 97 S CB 0.058 63.412 63.200 0.256 0.000 1.271 97 S HN 1.008 nan 8.310 nan 0.000 0.427 98 G N 4.583 113.518 108.800 0.225 0.000 2.565 98 G HA2 -0.334 3.631 3.960 0.010 0.000 0.295 98 G HA3 -0.334 3.631 3.960 0.010 0.000 0.295 98 G C 0.077 175.105 174.900 0.214 0.000 1.165 98 G CA 0.758 45.973 45.100 0.193 0.000 0.977 98 G HN 0.893 nan 8.290 nan 0.000 0.546 99 D N 0.477 120.960 120.400 0.139 0.000 2.336 99 D HA 0.490 5.136 4.640 0.010 0.000 0.228 99 D C 0.342 176.550 176.300 -0.154 0.000 1.120 99 D CA -0.023 53.909 54.000 -0.112 0.000 0.839 99 D CB -0.123 40.512 40.800 -0.276 0.000 0.932 99 D HN 0.305 nan 8.370 nan 0.000 0.509 100 F N 0.500 120.622 119.950 0.286 0.000 2.579 100 F HA 0.759 5.291 4.527 0.009 0.000 0.324 100 F C 0.116 176.221 175.800 0.509 0.000 1.058 100 F CA -1.133 57.118 58.000 0.419 0.000 0.944 100 F CB 2.121 41.280 39.000 0.265 0.000 1.245 100 F HN -0.021 nan 8.300 nan 0.000 0.477 101 A N 1.484 124.707 122.820 0.672 0.000 2.606 101 A HA 0.843 5.169 4.320 0.010 0.000 0.293 101 A C -1.954 175.917 177.584 0.480 0.000 1.082 101 A CA -0.611 51.603 52.037 0.295 0.000 0.685 101 A CB 1.226 20.064 19.000 -0.269 0.000 1.284 101 A HN 0.704 nan 8.150 nan 0.000 0.408 102 F N -0.535 119.546 119.950 0.219 0.000 2.576 102 F HA 0.868 5.401 4.527 0.009 0.000 0.313 102 F C -0.485 175.434 175.800 0.199 0.000 1.078 102 F CA -0.768 57.384 58.000 0.253 0.000 0.921 102 F CB 1.748 40.855 39.000 0.177 0.000 1.232 102 F HN 0.686 nan 8.300 nan 0.000 0.459 103 E N 1.772 122.214 120.200 0.403 0.000 2.248 103 E HA 0.639 4.995 4.350 0.010 0.000 0.267 103 E C -1.556 175.206 176.600 0.271 0.000 0.877 103 E CA -0.760 55.805 56.400 0.275 0.000 0.759 103 E CB 2.150 32.122 29.700 0.453 0.000 1.182 103 E HN 0.918 nan 8.360 nan 0.000 0.418 104 S N 2.043 117.795 115.700 0.088 0.000 2.599 104 S HA 0.992 5.467 4.470 0.010 0.000 0.294 104 S C 0.008 174.386 174.600 -0.371 0.000 1.094 104 S CA -0.153 57.977 58.200 -0.117 0.000 0.931 104 S CB 2.109 65.289 63.200 -0.034 0.000 1.093 104 S HN 0.761 nan 8.310 nan 0.000 0.488 105 G N 0.450 108.737 108.800 -0.855 0.000 2.428 105 G HA2 0.581 4.547 3.960 0.010 0.000 0.305 105 G HA3 0.581 4.547 3.960 0.010 0.000 0.305 105 G C -1.159 173.340 174.900 -0.669 0.000 1.260 105 G CA -0.150 44.533 45.100 -0.695 0.000 0.853 105 G HN 1.639 nan 8.290 nan 0.000 0.480 106 S N -0.996 114.585 115.700 -0.199 0.000 2.566 106 S HA 0.879 5.355 4.470 0.010 0.000 0.298 106 S C -0.786 173.986 174.600 0.287 0.000 1.083 106 S CA -0.706 57.496 58.200 0.004 0.000 0.978 106 S CB 1.812 64.972 63.200 -0.067 0.000 1.073 106 S HN 1.725 nan 8.310 nan 0.000 0.491 107 F N -0.397 119.666 119.950 0.188 0.000 2.593 107 F HA 0.924 5.456 4.527 0.008 0.000 0.320 107 F C -0.510 175.323 175.800 0.055 0.000 1.060 107 F CA -0.818 57.247 58.000 0.109 0.000 0.940 107 F CB 1.619 40.640 39.000 0.035 0.000 1.268 107 F HN 0.834 nan 8.300 nan 0.000 0.475 108 S N 2.175 117.994 115.700 0.198 0.000 2.546 108 S HA 0.917 5.392 4.470 0.010 0.000 0.274 108 S C -1.346 173.376 174.600 0.203 0.000 1.121 108 S CA -0.671 57.601 58.200 0.121 0.000 0.887 108 S CB 2.031 65.248 63.200 0.029 0.000 1.094 108 S HN 1.431 nan 8.310 nan 0.000 0.474 109 L N -1.607 119.726 121.223 0.183 0.000 2.933 109 L HA 0.782 5.128 4.340 0.010 0.000 0.271 109 L C -1.756 175.183 176.870 0.116 0.000 1.071 109 L CA -1.078 53.842 54.840 0.134 0.000 0.938 109 L CB 0.628 42.755 42.059 0.115 0.000 1.534 109 L HN 0.494 nan 8.230 nan 0.000 0.396 110 K N 0.844 121.305 120.400 0.102 0.000 2.235 110 K HA 0.924 5.250 4.320 0.010 0.000 0.266 110 K C -0.876 175.788 176.600 0.107 0.000 0.980 110 K CA -0.276 56.068 56.287 0.095 0.000 0.849 110 K CB 1.674 34.222 32.500 0.080 0.000 1.098 110 K HN 1.011 nan 8.250 nan 0.000 0.445 111 A N 3.873 126.756 122.820 0.104 0.000 2.539 111 A HA 0.658 4.984 4.320 0.010 0.000 0.296 111 A C -2.797 174.840 177.584 0.089 0.000 1.073 111 A CA -1.747 50.354 52.037 0.108 0.000 0.700 111 A CB 1.396 20.474 19.000 0.130 0.000 1.296 111 A HN 0.342 nan 8.150 nan 0.000 0.405 112 P HA 0.266 nan 4.420 nan 0.000 0.264 112 P C 0.543 177.883 177.300 0.066 0.000 1.193 112 P CA 0.672 63.811 63.100 0.066 0.000 0.763 112 P CB 0.771 32.507 31.700 0.060 0.000 0.810 113 G N 2.605 111.439 108.800 0.057 0.000 2.531 113 G HA2 0.128 4.094 3.960 0.010 0.000 0.281 113 G HA3 0.128 4.094 3.960 0.010 0.000 0.281 113 G C 0.653 175.581 174.900 0.046 0.000 1.382 113 G CA -0.558 44.575 45.100 0.055 0.000 1.045 113 G HN 0.305 nan 8.290 nan 0.000 0.533 114 K N -0.119 120.306 120.400 0.041 0.000 2.209 114 K HA -0.064 4.262 4.320 0.010 0.000 0.204 114 K C 1.408 178.025 176.600 0.030 0.000 1.048 114 K CA 1.485 57.792 56.287 0.035 0.000 0.940 114 K CB 0.105 32.623 32.500 0.031 0.000 0.729 114 K HN 0.560 nan 8.250 nan 0.000 0.451 115 D N -0.836 119.581 120.400 0.029 0.000 2.325 115 D HA 0.046 4.692 4.640 0.010 0.000 0.225 115 D C -0.094 176.222 176.300 0.027 0.000 1.096 115 D CA 0.048 54.063 54.000 0.025 0.000 0.844 115 D CB 0.373 41.187 40.800 0.023 0.000 0.925 115 D HN -0.100 nan 8.370 nan 0.000 0.513 116 S N -1.255 114.464 115.700 0.031 0.000 2.929 116 S HA -0.191 4.285 4.470 0.010 0.000 0.271 116 S C 0.257 174.878 174.600 0.034 0.000 1.295 116 S CA 0.695 58.915 58.200 0.033 0.000 1.277 116 S CB -1.425 61.792 63.200 0.027 0.000 1.557 116 S HN 0.551 nan 8.310 nan 0.000 0.666 117 K N 0.899 121.320 120.400 0.034 0.000 2.118 117 K HA 0.528 4.854 4.320 0.010 0.000 0.267 117 K C 0.262 176.886 176.600 0.041 0.000 0.991 117 K CA -0.571 55.736 56.287 0.034 0.000 0.916 117 K CB 0.847 33.364 32.500 0.029 0.000 1.041 117 K HN 0.183 nan 8.250 nan 0.000 0.455 118 L N 2.943 124.191 121.223 0.042 0.000 2.499 118 L HA 0.089 4.435 4.340 0.010 0.000 0.273 118 L C 0.160 177.058 176.870 0.048 0.000 1.195 118 L CA -0.156 54.713 54.840 0.050 0.000 0.882 118 L CB 0.227 42.316 42.059 0.050 0.000 1.133 118 L HN 0.423 nan 8.230 nan 0.000 0.483 119 V N -0.737 119.210 119.914 0.055 0.000 3.078 119 V HA 0.468 4.594 4.120 0.010 0.000 0.311 119 V C -0.649 175.482 176.094 0.061 0.000 1.138 119 V CA -1.207 61.124 62.300 0.052 0.000 1.007 119 V CB 2.129 33.981 31.823 0.049 0.000 1.045 119 V HN 0.502 nan 8.190 nan 0.000 0.432 120 D N 2.260 122.691 120.400 0.051 0.000 2.425 120 D HA 0.564 5.210 4.640 0.010 0.000 0.247 120 D C 0.134 176.470 176.300 0.060 0.000 1.147 120 D CA 0.899 54.931 54.000 0.053 0.000 0.879 120 D CB 1.609 42.430 40.800 0.034 0.000 1.179 120 D HN 1.154 nan 8.370 nan 0.000 0.456 121 A N 1.256 124.126 122.820 0.083 0.000 2.386 121 A HA 0.779 5.105 4.320 0.010 0.000 0.311 121 A C -0.951 176.659 177.584 0.043 0.000 1.068 121 A CA -0.582 51.514 52.037 0.099 0.000 0.743 121 A CB 1.894 21.004 19.000 0.183 0.000 1.258 121 A HN 0.554 nan 8.150 nan 0.000 0.429 122 A N 0.545 123.310 122.820 -0.091 0.000 2.498 122 A HA 1.011 5.336 4.320 0.010 0.000 0.298 122 A C 0.069 177.267 177.584 -0.644 0.000 1.075 122 A CA -0.024 51.783 52.037 -0.384 0.000 0.714 122 A CB 1.669 20.535 19.000 -0.223 0.000 1.299 122 A HN 2.439 nan 8.150 nan 0.000 0.407 123 G N 0.115 108.133 108.800 -1.302 0.000 2.500 123 G HA2 0.623 4.589 3.960 0.010 0.000 0.299 123 G HA3 0.623 4.589 3.960 0.010 0.000 0.299 123 G C -1.449 173.174 174.900 -0.461 0.000 1.242 123 G CA -0.160 44.495 45.100 -0.742 0.000 0.859 123 G HN 1.117 nan 8.290 nan 0.000 0.481 124 K N -1.236 119.224 120.400 0.099 0.000 2.477 124 K HA 0.776 5.102 4.320 0.010 0.000 0.255 124 K C -1.627 175.256 176.600 0.471 0.000 0.952 124 K CA -0.957 55.438 56.287 0.179 0.000 0.826 124 K CB 2.605 35.130 32.500 0.042 0.000 1.331 124 K HN 1.035 nan 8.250 nan 0.000 0.437 125 Y N -2.251 118.229 120.300 0.300 0.000 2.597 125 Y HA 0.696 5.251 4.550 0.009 0.000 0.340 125 Y C -1.738 174.278 175.900 0.194 0.000 1.097 125 Y CA -1.326 56.957 58.100 0.304 0.000 1.037 125 Y CB 1.488 40.134 38.460 0.310 0.000 1.305 125 Y HN 0.251 nan 8.280 nan 0.000 0.463 126 V N 2.756 122.905 119.914 0.392 0.000 2.588 126 V HA 0.652 4.778 4.120 0.010 0.000 0.304 126 V C -0.979 175.316 176.094 0.335 0.000 1.042 126 V CA -0.832 61.648 62.300 0.300 0.000 0.877 126 V CB 1.657 33.570 31.823 0.151 0.000 0.996 126 V HN 0.753 nan 8.190 nan 0.000 0.425 127 V N 5.035 125.148 119.914 0.332 0.000 2.540 127 V HA 0.465 4.590 4.120 0.010 0.000 0.302 127 V C -0.251 175.955 176.094 0.186 0.000 1.035 127 V CA -0.721 61.648 62.300 0.114 0.000 0.873 127 V CB 2.184 33.895 31.823 -0.186 0.000 0.992 127 V HN 0.605 nan 8.190 nan 0.000 0.428 128 V N 4.150 124.163 119.914 0.166 0.000 2.385 128 V HA 0.340 4.465 4.120 0.010 0.000 0.269 128 V C -0.559 175.716 176.094 0.302 0.000 1.043 128 V CA -0.447 62.066 62.300 0.354 0.000 0.906 128 V CB 0.758 32.831 31.823 0.416 0.000 0.995 128 V HN 0.857 nan 8.190 nan 0.000 0.467 129 W N 4.362 125.896 121.300 0.390 0.000 2.516 129 W HA 0.738 5.404 4.660 0.009 0.000 0.343 129 W C 0.358 177.140 176.519 0.439 0.000 1.094 129 W CA -0.570 57.005 57.345 0.382 0.000 1.250 129 W CB 1.184 30.810 29.460 0.275 0.000 1.308 129 W HN 0.370 nan 8.180 nan 0.000 0.588 130 R N 2.330 123.150 120.500 0.533 0.000 2.686 130 R HA 0.353 4.699 4.340 0.010 0.000 0.283 130 R C -1.044 175.153 176.300 -0.172 0.000 0.978 130 R CA -0.988 55.083 56.100 -0.047 0.000 0.897 130 R CB 1.514 31.542 30.300 -0.453 0.000 1.192 130 R HN 0.499 nan 8.270 nan 0.000 0.457 131 K N 2.274 122.213 120.400 -0.768 0.000 2.262 131 K HA 0.301 4.627 4.320 0.010 0.000 0.282 131 K C -0.150 176.111 176.600 -0.566 0.000 1.066 131 K CA -0.322 55.308 56.287 -1.096 0.000 0.901 131 K CB 1.205 32.722 32.500 -1.640 0.000 1.089 131 K HN 0.780 nan 8.250 nan 0.000 0.476 132 G N 1.934 110.511 108.800 -0.373 0.000 2.634 132 G HA2 -0.076 3.890 3.960 0.010 0.000 0.255 132 G HA3 -0.076 3.890 3.960 0.010 0.000 0.255 132 G C 0.477 175.251 174.900 -0.210 0.000 1.205 132 G CA -0.329 44.640 45.100 -0.218 0.000 0.884 132 G HN 0.889 nan 8.290 nan 0.000 0.549 133 Q N -0.416 119.300 119.800 -0.140 0.000 2.152 133 Q HA -0.199 4.147 4.340 0.010 0.000 0.206 133 Q C 1.728 177.668 176.000 -0.101 0.000 0.985 133 Q CA 2.034 57.770 55.803 -0.112 0.000 0.863 133 Q CB -0.087 28.607 28.738 -0.073 0.000 0.904 133 Q HN 0.713 nan 8.270 nan 0.000 0.422 134 D N -1.706 118.641 120.400 -0.087 0.000 2.371 134 D HA 0.012 4.658 4.640 0.010 0.000 0.234 134 D C 1.059 177.308 176.300 -0.085 0.000 1.049 134 D CA 0.923 54.882 54.000 -0.067 0.000 0.907 134 D CB -0.215 40.561 40.800 -0.039 0.000 0.891 134 D HN 0.480 nan 8.370 nan 0.000 0.531 135 G N -1.087 107.626 108.800 -0.144 0.000 2.199 135 G HA2 -0.173 3.793 3.960 0.010 0.000 0.254 135 G HA3 -0.173 3.793 3.960 0.010 0.000 0.254 135 G C 0.583 175.363 174.900 -0.200 0.000 0.982 135 G CA 0.016 45.013 45.100 -0.171 0.000 0.632 135 G HN 0.837 nan 8.290 nan 0.000 0.529 136 G N -0.325 108.383 108.800 -0.153 0.000 2.320 136 G HA2 0.457 4.423 3.960 0.010 0.000 0.300 136 G HA3 0.457 4.423 3.960 0.010 0.000 0.300 136 G C -0.037 174.827 174.900 -0.061 0.000 1.126 136 G CA -0.686 44.383 45.100 -0.050 0.000 0.896 136 G HN 0.302 nan 8.290 nan 0.000 0.436 137 W N 2.054 123.374 121.300 0.034 0.000 2.266 137 W HA 0.450 5.116 4.660 0.010 0.000 0.317 137 W C 0.758 177.469 176.519 0.320 0.000 1.310 137 W CA -0.163 57.247 57.345 0.109 0.000 1.207 137 W CB 1.020 30.432 29.460 -0.079 0.000 1.199 137 W HN 0.194 nan 8.180 nan 0.000 0.544 138 K N 2.804 123.582 120.400 0.630 0.000 2.435 138 K HA 0.485 4.811 4.320 0.010 0.000 0.251 138 K C -1.093 175.678 176.600 0.286 0.000 0.954 138 K CA -1.347 55.217 56.287 0.461 0.000 0.820 138 K CB 1.894 34.539 32.500 0.242 0.000 1.292 138 K HN 0.118 nan 8.250 nan 0.000 0.436 139 L N 2.221 123.286 121.223 -0.264 0.000 2.416 139 L HA 0.064 4.410 4.340 0.010 0.000 0.272 139 L C 0.690 177.558 176.870 -0.003 0.000 1.161 139 L CA 0.465 54.939 54.840 -0.611 0.000 0.845 139 L CB -0.067 41.326 42.059 -1.110 0.000 1.119 139 L HN 0.653 nan 8.230 nan 0.000 0.464 140 Y N 2.225 122.507 120.300 -0.030 0.000 2.664 140 Y HA 0.367 4.923 4.550 0.010 0.000 0.278 140 Y C 0.337 176.375 175.900 0.231 0.000 1.130 140 Y CA 0.180 58.377 58.100 0.162 0.000 1.260 140 Y CB 0.725 39.321 38.460 0.227 0.000 1.369 140 Y HN 0.360 nan 8.280 nan 0.000 0.499 141 R N 1.478 122.069 120.500 0.152 0.000 2.532 141 R HA 0.303 4.649 4.340 0.010 0.000 0.297 141 R C -1.893 174.530 176.300 0.204 0.000 0.984 141 R CA -0.558 55.655 56.100 0.190 0.000 0.884 141 R CB 1.462 31.832 30.300 0.117 0.000 1.182 141 R HN 0.146 nan 8.270 nan 0.000 0.442 142 D N 3.185 123.817 120.400 0.388 0.000 2.505 142 D HA 0.452 5.098 4.640 0.010 0.000 0.250 142 D C -0.978 175.671 176.300 0.582 0.000 1.164 142 D CA -0.431 53.816 54.000 0.412 0.000 0.870 142 D CB 0.903 42.020 40.800 0.528 0.000 1.160 142 D HN 0.512 nan 8.370 nan 0.000 0.549 143 I N 3.919 124.754 120.570 0.441 0.000 2.686 143 I HA 0.781 4.957 4.170 0.010 0.000 0.295 143 I C -1.819 174.581 176.117 0.471 0.000 1.114 143 I CA -0.721 60.755 61.300 0.292 0.000 1.038 143 I CB 1.219 39.175 38.000 -0.074 0.000 1.238 143 I HN 0.543 nan 8.210 nan 0.000 0.420 144 W N 6.297 127.703 121.300 0.177 0.000 3.025 144 W HA 0.716 5.380 4.660 0.007 0.000 0.343 144 W C -2.051 174.599 176.519 0.218 0.000 1.246 144 W CA -0.622 56.868 57.345 0.241 0.000 1.178 144 W CB 0.472 30.067 29.460 0.224 0.000 1.463 144 W HN 0.671 nan 8.180 nan 0.000 0.578 145 N N -0.308 118.674 118.700 0.469 0.000 3.106 145 N HA 0.597 5.343 4.740 0.010 0.000 0.253 145 N C -1.628 174.134 175.510 0.420 0.000 1.506 145 N CA -0.877 52.361 53.050 0.312 0.000 0.876 145 N CB 1.358 39.913 38.487 0.114 0.000 1.452 145 N HN 0.388 nan 8.380 nan 0.000 0.542 146 S N -0.514 115.350 115.700 0.272 0.000 2.610 146 S HA 0.409 4.885 4.470 0.010 0.000 0.273 146 S C -0.804 173.840 174.600 0.075 0.000 1.274 146 S CA -0.438 57.880 58.200 0.197 0.000 1.023 146 S CB 0.375 63.678 63.200 0.173 0.000 0.962 146 S HN 0.522 nan 8.310 nan 0.000 0.523 147 D N 1.697 122.095 120.400 -0.004 0.000 2.387 147 D HA 0.496 5.141 4.640 0.010 0.000 0.255 147 D C -1.962 174.335 176.300 -0.004 0.000 1.081 147 D CA -1.127 52.860 54.000 -0.022 0.000 0.994 147 D CB 0.247 41.005 40.800 -0.071 0.000 1.127 147 D HN 0.240 nan 8.370 nan 0.000 0.513 148 P HA 0.291 nan 4.420 nan 0.000 0.274 148 P C -0.622 176.678 177.300 0.000 0.000 1.237 148 P CA -0.515 62.587 63.100 0.003 0.000 0.793 148 P CB 0.427 32.128 31.700 0.001 0.000 0.977 149 A N 0.000 122.825 122.820 0.008 0.000 2.254 149 A HA 0.000 4.326 4.320 0.010 0.000 0.244 149 A CA 0.000 52.041 52.037 0.007 0.000 0.836 149 A CB 0.000 19.007 19.000 0.011 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486