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 3pjv_1_D DATA FIRST_RESID 23 DATA SEQUENCE FXVSLESSRT QYVNQLRSHA QDAATALALS LTPNIDDPAX VELLVSSIFD DATA SEQUENCE SGYYSSIRVV DLKTDQTIVE RNGIPAVTNV PDWFVKLIGL EPAGGDALVS DATA SEQUENCE RGWEQAARVE VVSHPXFALA KLWQSALG 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 23 F HA 0.000 nan 4.527 nan 0.000 0.279 23 F C 0.000 175.807 175.800 0.011 0.000 0.967 23 F CA 0.000 58.007 58.000 0.011 0.000 1.383 23 F CB 0.000 39.004 39.000 0.007 0.000 1.145 26 S N 0.287 115.993 115.700 0.010 0.000 2.557 26 S HA 0.156 4.626 4.470 0.000 0.000 0.223 26 S C 1.476 176.088 174.600 0.020 0.000 0.969 26 S CA 0.625 58.833 58.200 0.012 0.000 0.927 26 S CB 0.667 63.874 63.200 0.011 0.000 0.806 26 S HN 0.384 nan 8.310 nan 0.000 0.489 27 L N 2.479 123.715 121.223 0.021 0.000 1.989 27 L HA -0.012 4.328 4.340 0.000 0.000 0.211 27 L C 2.456 179.347 176.870 0.033 0.000 1.071 27 L CA 2.248 57.105 54.840 0.029 0.000 0.749 27 L CB -0.873 41.198 42.059 0.020 0.000 0.890 27 L HN 0.459 nan 8.230 nan 0.000 0.431 28 E N -0.842 119.371 120.200 0.023 0.000 2.077 28 E HA -0.234 4.116 4.350 0.000 0.000 0.193 28 E C 2.180 178.794 176.600 0.023 0.000 0.989 28 E CA 1.548 57.961 56.400 0.022 0.000 0.800 28 E CB -0.129 29.580 29.700 0.014 0.000 0.746 28 E HN 0.754 nan 8.360 nan 0.000 0.452 29 S N -0.178 115.531 115.700 0.015 0.000 2.368 29 S HA -0.149 4.321 4.470 0.000 0.000 0.224 29 S C 2.206 176.809 174.600 0.005 0.000 1.029 29 S CA 1.394 59.597 58.200 0.006 0.000 0.988 29 S CB -0.335 62.863 63.200 -0.003 0.000 0.838 29 S HN 0.196 nan 8.310 nan 0.000 0.462 30 S N 1.854 117.568 115.700 0.023 0.000 2.368 30 S HA -0.140 4.330 4.470 0.000 0.000 0.225 30 S C 2.155 176.831 174.600 0.125 0.000 1.030 30 S CA 1.344 59.570 58.200 0.043 0.000 0.999 30 S CB -0.580 62.679 63.200 0.098 0.000 0.844 30 S HN 0.658 nan 8.310 nan 0.000 0.459 31 R N -0.130 120.450 120.500 0.134 0.000 2.083 31 R HA -0.092 4.248 4.340 0.000 0.000 0.237 31 R C 2.207 178.578 176.300 0.119 0.000 1.137 31 R CA 2.029 58.223 56.100 0.156 0.000 0.951 31 R CB -0.921 29.428 30.300 0.082 0.000 0.851 31 R HN 0.413 nan 8.270 nan 0.000 0.434 32 T N 1.077 115.666 114.554 0.059 0.000 2.759 32 T HA -0.181 4.169 4.350 0.000 0.000 0.269 32 T C 1.752 176.459 174.700 0.012 0.000 1.042 32 T CA 1.618 63.738 62.100 0.033 0.000 1.140 32 T CB -0.146 68.731 68.868 0.015 0.000 0.864 32 T HN 0.436 nan 8.240 nan 0.000 0.455 33 Q N -0.388 119.390 119.800 -0.037 0.000 2.061 33 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 33 Q C 2.057 177.972 176.000 -0.142 0.000 0.984 33 Q CA 1.672 57.397 55.803 -0.131 0.000 0.846 33 Q CB -0.312 28.274 28.738 -0.254 0.000 0.902 33 Q HN 0.596 nan 8.270 nan 0.000 0.421 34 Y N -0.423 119.871 120.300 -0.010 0.000 2.242 34 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 34 Y C 2.273 178.169 175.900 -0.008 0.000 1.137 34 Y CA 0.666 58.757 58.100 -0.015 0.000 1.181 34 Y CB -0.342 38.104 38.460 -0.024 0.000 0.989 34 Y HN -0.085 nan 8.280 nan 0.000 0.527 35 V N 0.488 120.490 119.914 0.147 0.000 2.295 35 V HA -0.315 3.805 4.120 0.000 0.000 0.246 35 V C 1.926 178.059 176.094 0.066 0.000 1.049 35 V CA 2.102 64.456 62.300 0.090 0.000 1.024 35 V CB -0.551 31.311 31.823 0.065 0.000 0.648 35 V HN 0.449 nan 8.190 nan 0.000 0.447 36 N N -0.209 118.517 118.700 0.042 0.000 2.142 36 N HA -0.186 4.554 4.740 0.000 0.000 0.186 36 N C 1.866 177.398 175.510 0.037 0.000 1.023 36 N CA 1.477 54.545 53.050 0.029 0.000 0.852 36 N CB -0.380 38.111 38.487 0.005 0.000 0.998 36 N HN 0.627 nan 8.380 nan 0.000 0.424 37 Q N 0.089 119.906 119.800 0.029 0.000 2.050 37 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 37 Q C 1.826 177.879 176.000 0.088 0.000 0.980 37 Q CA 1.099 56.927 55.803 0.042 0.000 0.840 37 Q CB -0.100 28.644 28.738 0.011 0.000 0.898 37 Q HN 0.136 nan 8.270 nan 0.000 0.424 38 L N 0.865 122.143 121.223 0.091 0.000 2.046 38 L HA -0.148 4.192 4.340 0.000 0.000 0.208 38 L C 2.506 179.459 176.870 0.137 0.000 1.077 38 L CA 1.867 56.763 54.840 0.092 0.000 0.747 38 L CB -0.626 41.473 42.059 0.067 0.000 0.896 38 L HN 0.196 nan 8.230 nan 0.000 0.432 39 R N -1.535 119.028 120.500 0.104 0.000 2.081 39 R HA -0.164 4.176 4.340 0.000 0.000 0.235 39 R C 2.536 178.897 176.300 0.102 0.000 1.131 39 R CA 1.592 57.750 56.100 0.097 0.000 0.960 39 R CB -0.400 29.940 30.300 0.067 0.000 0.856 39 R HN 0.356 nan 8.270 nan 0.000 0.436 40 S N -0.236 115.520 115.700 0.093 0.000 2.382 40 S HA -0.215 4.255 4.470 0.000 0.000 0.228 40 S C 1.950 176.616 174.600 0.110 0.000 1.027 40 S CA 1.293 59.541 58.200 0.080 0.000 0.991 40 S CB -0.468 62.769 63.200 0.060 0.000 0.823 40 S HN 0.545 nan 8.310 nan 0.000 0.469 41 H N 0.846 119.950 119.070 0.056 0.000 2.321 41 H HA -0.033 4.523 4.556 0.000 0.000 0.300 41 H C 2.212 177.630 175.328 0.149 0.000 1.087 41 H CA 1.727 57.824 56.048 0.081 0.000 1.319 41 H CB -0.540 29.250 29.762 0.048 0.000 1.379 41 H HN 0.500 nan 8.280 nan 0.000 0.501 42 A N 0.815 123.790 122.820 0.259 0.000 1.898 42 A HA -0.161 4.159 4.320 0.000 0.000 0.216 42 A C 2.476 180.103 177.584 0.072 0.000 1.181 42 A CA 1.415 53.579 52.037 0.211 0.000 0.620 42 A CB -0.535 18.590 19.000 0.208 0.000 0.819 42 A HN 0.551 nan 8.150 nan 0.000 0.442 43 Q N -0.369 119.465 119.800 0.058 0.000 2.084 43 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 43 Q C 1.525 177.521 176.000 -0.007 0.000 0.978 43 Q CA 1.573 57.390 55.803 0.022 0.000 0.844 43 Q CB -0.223 28.532 28.738 0.027 0.000 0.898 43 Q HN 0.579 nan 8.270 nan 0.000 0.426 44 D N 0.262 120.653 120.400 -0.014 0.000 2.144 44 D HA -0.135 4.505 4.640 0.000 0.000 0.199 44 D C 1.718 177.979 176.300 -0.065 0.000 0.984 44 D CA 1.343 55.321 54.000 -0.037 0.000 0.834 44 D CB -0.216 40.559 40.800 -0.043 0.000 0.955 44 D HN 0.278 nan 8.370 nan 0.000 0.465 45 A N 0.896 123.657 122.820 -0.098 0.000 1.898 45 A HA -0.005 4.315 4.320 0.000 0.000 0.216 45 A C 2.299 179.796 177.584 -0.145 0.000 1.181 45 A CA 2.090 54.032 52.037 -0.157 0.000 0.620 45 A CB -0.679 18.131 19.000 -0.316 0.000 0.819 45 A HN 0.231 nan 8.150 nan 0.000 0.442 46 A N -1.024 121.733 122.820 -0.106 0.000 1.898 46 A HA -0.070 4.250 4.320 0.000 0.000 0.216 46 A C 2.311 179.861 177.584 -0.057 0.000 1.181 46 A CA 2.267 54.256 52.037 -0.080 0.000 0.620 46 A CB -1.239 17.733 19.000 -0.046 0.000 0.819 46 A HN 0.416 nan 8.150 nan 0.000 0.442 47 T N 0.260 114.787 114.554 -0.043 0.000 2.746 47 T HA -0.006 4.344 4.350 0.000 0.000 0.267 47 T C 2.230 176.909 174.700 -0.033 0.000 1.039 47 T CA 1.580 63.661 62.100 -0.031 0.000 1.142 47 T CB -0.434 68.421 68.868 -0.021 0.000 0.866 47 T HN 0.584 nan 8.240 nan 0.000 0.444 48 A N 1.153 123.948 122.820 -0.041 0.000 1.902 48 A HA 0.002 4.323 4.320 0.000 0.000 0.217 48 A C 2.222 179.782 177.584 -0.040 0.000 1.181 48 A CA 1.192 53.208 52.037 -0.036 0.000 0.623 48 A CB -0.715 18.264 19.000 -0.036 0.000 0.818 48 A HN 0.396 nan 8.150 nan 0.000 0.443 49 L N -0.320 120.869 121.223 -0.057 0.000 2.072 49 L HA 0.051 4.391 4.340 0.000 0.000 0.205 49 L C 2.650 179.495 176.870 -0.042 0.000 1.079 49 L CA 2.026 56.833 54.840 -0.057 0.000 0.752 49 L CB -0.969 41.039 42.059 -0.085 0.000 0.906 49 L HN 0.331 nan 8.230 nan 0.000 0.436 50 A N -0.417 122.379 122.820 -0.040 0.000 1.908 50 A HA -0.222 4.098 4.320 0.000 0.000 0.218 50 A C 2.374 179.945 177.584 -0.023 0.000 1.181 50 A CA 2.080 54.099 52.037 -0.030 0.000 0.627 50 A CB -0.996 17.988 19.000 -0.026 0.000 0.818 50 A HN 0.512 nan 8.150 nan 0.000 0.445 51 L N -0.566 120.644 121.223 -0.022 0.000 2.017 51 L HA -0.164 4.176 4.340 0.000 0.000 0.208 51 L C 2.821 179.682 176.870 -0.015 0.000 1.073 51 L CA 2.061 56.892 54.840 -0.016 0.000 0.745 51 L CB -0.449 41.602 42.059 -0.014 0.000 0.894 51 L HN 0.514 nan 8.230 nan 0.000 0.432 52 S N -0.190 115.500 115.700 -0.017 0.000 2.383 52 S HA -0.190 4.281 4.470 0.000 0.000 0.229 52 S C 1.905 176.497 174.600 -0.014 0.000 1.030 52 S CA 1.272 59.463 58.200 -0.015 0.000 1.002 52 S CB -0.212 62.978 63.200 -0.017 0.000 0.829 52 S HN 0.448 nan 8.310 nan 0.000 0.467 53 L N 0.569 121.781 121.223 -0.018 0.000 2.313 53 L HA -0.005 4.335 4.340 0.000 0.000 0.214 53 L C 2.591 179.453 176.870 -0.014 0.000 1.119 53 L CA 0.953 55.782 54.840 -0.017 0.000 0.809 53 L CB -0.801 41.245 42.059 -0.022 0.000 0.933 53 L HN 0.321 nan 8.230 nan 0.000 0.449 54 T N 0.673 115.219 114.554 -0.013 0.000 2.684 54 T HA -0.096 4.254 4.350 0.000 0.000 0.267 54 T C -0.512 174.182 174.700 -0.009 0.000 1.036 54 T CA 1.508 63.601 62.100 -0.011 0.000 1.148 54 T CB -1.001 67.861 68.868 -0.010 0.000 0.863 54 T HN 0.306 nan 8.240 nan 0.000 0.436 55 P HA 0.131 nan 4.420 nan 0.000 0.245 55 P C -0.108 177.188 177.300 -0.007 0.000 1.212 55 P CA 0.786 63.882 63.100 -0.006 0.000 0.774 55 P CB -0.223 31.474 31.700 -0.005 0.000 0.999 56 N N -1.062 117.634 118.700 -0.008 0.000 2.160 56 N HA 0.110 4.850 4.740 0.000 0.000 0.226 56 N C 1.147 176.651 175.510 -0.010 0.000 1.256 56 N CA -0.289 52.756 53.050 -0.008 0.000 0.890 56 N CB -0.061 38.422 38.487 -0.008 0.000 1.116 56 N HN -0.107 nan 8.380 nan 0.000 0.517 57 I N 1.101 121.664 120.570 -0.010 0.000 2.567 57 I HA -0.164 4.006 4.170 0.000 0.000 0.257 57 I C 0.577 176.688 176.117 -0.011 0.000 1.184 57 I CA 1.504 62.797 61.300 -0.012 0.000 1.451 57 I CB 0.126 38.119 38.000 -0.012 0.000 1.089 57 I HN 0.096 nan 8.210 nan 0.000 0.441 58 D N -0.039 120.356 120.400 -0.009 0.000 2.340 58 D HA 0.037 4.677 4.640 0.000 0.000 0.217 58 D C 0.082 176.377 176.300 -0.008 0.000 1.081 58 D CA 0.283 54.278 54.000 -0.008 0.000 0.842 58 D CB -0.086 40.710 40.800 -0.007 0.000 0.934 58 D HN 0.311 nan 8.370 nan 0.000 0.511 59 D N 1.061 121.456 120.400 -0.008 0.000 2.472 59 D HA 0.116 4.756 4.640 0.000 0.000 0.234 59 D C -1.487 174.807 176.300 -0.009 0.000 1.088 59 D CA -2.121 51.874 54.000 -0.008 0.000 0.882 59 D CB 1.973 42.769 40.800 -0.007 0.000 1.037 59 D HN -0.126 nan 8.370 nan 0.000 0.520 60 P HA -0.101 nan 4.420 nan 0.000 0.216 60 P C 0.582 177.874 177.300 -0.012 0.000 1.153 60 P CA 0.627 63.719 63.100 -0.012 0.000 0.858 60 P CB 0.103 31.796 31.700 -0.012 0.000 0.789 64 E N 0.750 120.939 120.200 -0.019 0.000 2.077 64 E HA -0.152 4.198 4.350 0.000 0.000 0.193 64 E C 2.143 178.737 176.600 -0.011 0.000 0.989 64 E CA 1.767 58.155 56.400 -0.021 0.000 0.800 64 E CB 0.052 29.740 29.700 -0.020 0.000 0.746 64 E HN 0.558 nan 8.360 nan 0.000 0.452 65 L N 0.458 121.678 121.223 -0.005 0.000 2.017 65 L HA -0.213 4.127 4.340 0.000 0.000 0.208 65 L C 2.549 179.422 176.870 0.005 0.000 1.073 65 L CA 1.073 55.915 54.840 0.002 0.000 0.745 65 L CB -0.330 41.730 42.059 0.002 0.000 0.894 65 L HN 0.325 nan 8.230 nan 0.000 0.432 66 L N -1.256 119.966 121.223 -0.002 0.000 2.093 66 L HA -0.186 4.155 4.340 0.000 0.000 0.208 66 L C 2.430 179.298 176.870 -0.003 0.000 1.085 66 L CA 0.681 55.519 54.840 -0.003 0.000 0.755 66 L CB -0.368 41.685 42.059 -0.010 0.000 0.904 66 L HN 0.073 nan 8.230 nan 0.000 0.435 67 V N -1.312 118.597 119.914 -0.009 0.000 2.379 67 V HA -0.227 3.893 4.120 0.000 0.000 0.245 67 V C 2.540 178.657 176.094 0.037 0.000 1.044 67 V CA 1.821 64.115 62.300 -0.010 0.000 1.036 67 V CB -0.225 31.573 31.823 -0.041 0.000 0.664 67 V HN 0.345 nan 8.190 nan 0.000 0.453 68 S N -0.221 115.502 115.700 0.038 0.000 2.368 68 S HA -0.235 4.235 4.470 0.000 0.000 0.225 68 S C 2.260 176.923 174.600 0.104 0.000 1.030 68 S CA 1.763 60.016 58.200 0.089 0.000 0.999 68 S CB -0.425 62.808 63.200 0.055 0.000 0.844 68 S HN 0.617 nan 8.310 nan 0.000 0.459 69 S N 1.414 117.148 115.700 0.057 0.000 2.369 69 S HA -0.148 4.322 4.470 0.000 0.000 0.225 69 S C 1.812 176.441 174.600 0.048 0.000 1.043 69 S CA 1.451 59.675 58.200 0.040 0.000 1.074 69 S CB -0.461 62.753 63.200 0.023 0.000 0.962 69 S HN 0.358 nan 8.310 nan 0.000 0.433 70 I N 0.536 121.139 120.570 0.054 0.000 2.226 70 I HA -0.072 4.098 4.170 0.000 0.000 0.245 70 I C 2.201 178.406 176.117 0.146 0.000 1.100 70 I CA 1.280 62.619 61.300 0.065 0.000 1.374 70 I CB -1.617 36.367 38.000 -0.025 0.000 1.057 70 I HN 0.407 nan 8.210 nan 0.000 0.413 71 F N 2.183 122.144 119.950 0.018 0.000 2.325 71 F HA -0.167 4.360 4.527 0.000 0.000 0.299 71 F C 1.944 177.764 175.800 0.033 0.000 1.090 71 F CA 1.191 59.235 58.000 0.074 0.000 1.392 71 F CB -0.080 38.941 39.000 0.034 0.000 1.053 71 F HN 0.055 nan 8.300 nan 0.000 0.521 72 D N -0.184 120.235 120.400 0.032 0.000 2.350 72 D HA -0.128 4.512 4.640 0.000 0.000 0.216 72 D C 2.432 178.597 176.300 -0.225 0.000 0.968 72 D CA 1.160 55.120 54.000 -0.066 0.000 0.894 72 D CB -0.290 40.522 40.800 0.019 0.000 0.909 72 D HN 0.405 nan 8.370 nan 0.000 0.520 73 S N -0.821 114.671 115.700 -0.348 0.000 2.423 73 S HA 0.014 4.484 4.470 0.000 0.000 0.231 73 S C 1.968 176.128 174.600 -0.732 0.000 1.014 73 S CA 1.095 58.900 58.200 -0.659 0.000 0.965 73 S CB -0.146 62.381 63.200 -1.122 0.000 0.785 73 S HN 0.307 nan 8.310 nan 0.000 0.495 74 G N -0.031 108.391 108.800 -0.630 0.000 2.176 74 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 74 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 74 G C 0.418 174.996 174.900 -0.536 0.000 0.979 74 G CA 0.369 45.184 45.100 -0.474 0.000 0.641 74 G HN 0.520 nan 8.290 nan 0.000 0.530 75 Y N -0.297 119.505 120.300 -0.829 0.000 2.571 75 Y HA 0.319 4.870 4.550 0.000 0.000 0.294 75 Y C 1.064 176.353 175.900 -1.018 0.000 1.141 75 Y CA -0.340 56.989 58.100 -1.286 0.000 1.308 75 Y CB -0.338 37.369 38.460 -1.255 0.000 1.002 75 Y HN 0.425 nan 8.280 nan 0.000 0.551 76 Y N -1.553 118.693 120.300 -0.091 0.000 2.364 76 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 76 Y C 1.388 177.353 175.900 0.109 0.000 0.975 76 Y CA -1.024 57.114 58.100 0.063 0.000 1.089 76 Y CB 1.628 40.180 38.460 0.154 0.000 1.192 76 Y HN -0.263 nan 8.280 nan 0.000 0.454 77 S N 1.093 116.961 115.700 0.281 0.000 2.402 77 S HA -0.057 4.413 4.470 0.000 0.000 0.229 77 S C 0.334 175.148 174.600 0.357 0.000 1.021 77 S CA 1.148 59.505 58.200 0.261 0.000 0.974 77 S CB -0.153 63.158 63.200 0.184 0.000 0.800 77 S HN 0.713 nan 8.310 nan 0.000 0.484 78 S N -0.425 115.499 115.700 0.375 0.000 2.552 78 S HA 0.691 5.161 4.470 0.000 0.000 0.272 78 S C -1.360 173.361 174.600 0.202 0.000 1.150 78 S CA -1.044 57.316 58.200 0.267 0.000 0.849 78 S CB 1.072 64.352 63.200 0.132 0.000 1.113 78 S HN 0.161 nan 8.310 nan 0.000 0.458 79 I N 1.352 121.951 120.570 0.049 0.000 2.607 79 I HA 0.611 4.781 4.170 0.000 0.000 0.290 79 I C -0.442 175.628 176.117 -0.079 0.000 1.129 79 I CA -0.564 60.725 61.300 -0.019 0.000 1.042 79 I CB 2.408 40.391 38.000 -0.029 0.000 1.242 79 I HN 0.777 nan 8.210 nan 0.000 0.421 80 R N 4.937 125.404 120.500 -0.055 0.000 2.673 80 R HA 0.782 5.122 4.340 0.000 0.000 0.281 80 R C -2.070 174.201 176.300 -0.047 0.000 0.991 80 R CA -0.537 55.529 56.100 -0.057 0.000 0.896 80 R CB 2.525 32.802 30.300 -0.038 0.000 1.201 80 R HN 0.424 nan 8.270 nan 0.000 0.457 81 V N 4.444 124.330 119.914 -0.048 0.000 2.409 81 V HA 0.427 4.547 4.120 0.000 0.000 0.291 81 V C -0.489 175.586 176.094 -0.031 0.000 1.020 81 V CA -0.757 61.520 62.300 -0.038 0.000 0.848 81 V CB 1.751 33.550 31.823 -0.040 0.000 0.990 81 V HN 0.486 nan 8.190 nan 0.000 0.430 82 V N 3.626 123.525 119.914 -0.024 0.000 2.417 82 V HA 0.364 4.484 4.120 0.000 0.000 0.291 82 V C -0.053 176.031 176.094 -0.017 0.000 1.024 82 V CA -0.626 61.663 62.300 -0.020 0.000 0.861 82 V CB 1.902 33.715 31.823 -0.016 0.000 0.985 82 V HN 0.899 nan 8.190 nan 0.000 0.436 83 D N 3.910 124.300 120.400 -0.016 0.000 2.339 83 D HA 0.158 4.798 4.640 0.000 0.000 0.256 83 D C 0.947 177.240 176.300 -0.011 0.000 1.214 83 D CA -0.001 53.991 54.000 -0.013 0.000 0.877 83 D CB 1.481 42.273 40.800 -0.013 0.000 1.111 83 D HN 0.464 nan 8.370 nan 0.000 0.478 84 L N 3.932 125.149 121.223 -0.010 0.000 2.217 84 L HA -0.124 4.216 4.340 0.000 0.000 0.211 84 L C 2.400 179.266 176.870 -0.007 0.000 1.107 84 L CA 0.691 55.526 54.840 -0.008 0.000 0.783 84 L CB -0.099 41.956 42.059 -0.007 0.000 0.919 84 L HN 0.344 nan 8.230 nan 0.000 0.442 85 K N -0.392 120.004 120.400 -0.007 0.000 2.116 85 K HA -0.067 4.253 4.320 0.000 0.000 0.203 85 K C 2.032 178.628 176.600 -0.006 0.000 1.052 85 K CA 1.864 58.147 56.287 -0.006 0.000 0.952 85 K CB -0.259 32.237 32.500 -0.006 0.000 0.729 85 K HN 0.414 nan 8.250 nan 0.000 0.446 86 T N -2.124 112.426 114.554 -0.007 0.000 3.037 86 T HA 0.003 4.354 4.350 0.000 0.000 0.252 86 T C 0.605 175.301 174.700 -0.007 0.000 1.073 86 T CA 0.636 62.732 62.100 -0.007 0.000 1.091 86 T CB 0.051 68.914 68.868 -0.008 0.000 0.935 86 T HN 0.169 nan 8.240 nan 0.000 0.488 87 D N 1.323 121.718 120.400 -0.008 0.000 3.090 87 D HA -0.162 4.478 4.640 0.000 0.000 0.215 87 D C 0.139 176.434 176.300 -0.009 0.000 1.140 87 D CA 1.311 55.306 54.000 -0.008 0.000 0.937 87 D CB -1.327 39.469 40.800 -0.006 0.000 1.108 87 D HN 0.913 nan 8.370 nan 0.000 0.420 88 Q N -1.175 118.619 119.800 -0.011 0.000 2.215 88 Q HA 0.580 4.920 4.340 0.000 0.000 0.256 88 Q C -0.374 175.616 176.000 -0.016 0.000 0.972 88 Q CA -0.685 55.111 55.803 -0.012 0.000 0.889 88 Q CB 1.062 29.793 28.738 -0.012 0.000 1.281 88 Q HN 0.065 nan 8.270 nan 0.000 0.456 89 T N 2.271 116.814 114.554 -0.018 0.000 2.834 89 T HA 0.171 4.521 4.350 0.000 0.000 0.298 89 T C 1.063 175.747 174.700 -0.026 0.000 0.966 89 T CA -0.069 62.017 62.100 -0.024 0.000 1.141 89 T CB 0.217 69.069 68.868 -0.028 0.000 0.905 89 T HN 0.516 nan 8.240 nan 0.000 0.535 90 I N 2.793 123.346 120.570 -0.029 0.000 2.429 90 I HA 0.145 4.315 4.170 0.000 0.000 0.247 90 I C 0.720 176.815 176.117 -0.036 0.000 1.099 90 I CA 0.617 61.900 61.300 -0.028 0.000 1.422 90 I CB 0.301 38.285 38.000 -0.027 0.000 1.112 90 I HN 0.302 nan 8.210 nan 0.000 0.430 91 V N 0.848 120.735 119.914 -0.045 0.000 3.048 91 V HA 0.411 4.531 4.120 0.000 0.000 0.303 91 V C -1.752 174.294 176.094 -0.080 0.000 1.214 91 V CA -0.389 61.875 62.300 -0.060 0.000 0.984 91 V CB 2.249 34.036 31.823 -0.060 0.000 1.054 91 V HN 0.454 nan 8.190 nan 0.000 0.430 92 E N 5.532 125.669 120.200 -0.106 0.000 2.412 92 E HA 0.749 5.099 4.350 0.000 0.000 0.279 92 E C -1.724 174.736 176.600 -0.235 0.000 0.984 92 E CA -1.266 55.048 56.400 -0.144 0.000 0.788 92 E CB 2.452 32.091 29.700 -0.101 0.000 1.277 92 E HN 0.459 nan 8.360 nan 0.000 0.455 93 R N 1.433 121.719 120.500 -0.358 0.000 2.584 93 R HA 0.506 4.846 4.340 0.000 0.000 0.276 93 R C -1.303 174.677 176.300 -0.533 0.000 1.046 93 R CA -0.811 54.886 56.100 -0.671 0.000 0.906 93 R CB 1.877 31.324 30.300 -1.421 0.000 1.215 93 R HN 0.694 nan 8.270 nan 0.000 0.449 94 N N 0.109 118.634 118.700 -0.291 0.000 2.260 94 N HA 0.514 5.254 4.740 0.000 0.000 0.293 94 N C -0.698 174.979 175.510 0.279 0.000 1.058 94 N CA -0.405 52.672 53.050 0.045 0.000 0.824 94 N CB 2.978 41.482 38.487 0.028 0.000 1.551 94 N HN 0.700 nan 8.380 nan 0.000 0.475 95 G N 0.217 109.256 108.800 0.397 0.000 2.735 95 G HA2 0.468 4.428 3.960 0.000 0.000 0.301 95 G HA3 0.468 4.428 3.960 0.000 0.000 0.301 95 G C -0.304 174.699 174.900 0.172 0.000 1.279 95 G CA -0.731 44.543 45.100 0.290 0.000 1.019 95 G HN 0.570 nan 8.290 nan 0.000 0.497 96 I N 1.198 121.844 120.570 0.127 0.000 2.598 96 I HA 0.198 4.368 4.170 0.000 0.000 0.284 96 I C -1.138 175.039 176.117 0.099 0.000 1.140 96 I CA -1.692 59.665 61.300 0.095 0.000 1.420 96 I CB 1.913 39.957 38.000 0.073 0.000 1.387 96 I HN 0.263 nan 8.210 nan 0.000 0.553 97 P HA 0.150 nan 4.420 nan 0.000 0.235 97 P C 0.329 177.665 177.300 0.059 0.000 1.177 97 P CA 0.168 63.317 63.100 0.083 0.000 0.785 97 P CB 0.225 31.970 31.700 0.076 0.000 0.885 98 A N 0.485 123.333 122.820 0.047 0.000 2.313 98 A HA 0.343 4.663 4.320 0.000 0.000 0.261 98 A C 0.235 177.829 177.584 0.016 0.000 1.090 98 A CA -0.403 51.650 52.037 0.027 0.000 0.807 98 A CB 0.189 19.203 19.000 0.023 0.000 1.055 98 A HN -0.057 nan 8.150 nan 0.000 0.492 99 V N 1.052 120.961 119.914 -0.010 0.000 2.637 99 V HA 0.211 4.331 4.120 0.000 0.000 0.296 99 V C 0.615 176.691 176.094 -0.031 0.000 1.046 99 V CA 0.378 62.654 62.300 -0.039 0.000 1.066 99 V CB 1.084 32.867 31.823 -0.067 0.000 0.968 99 V HN 0.874 nan 8.190 nan 0.000 0.483 100 T N 5.189 119.716 114.554 -0.046 0.000 2.756 100 T HA 0.269 4.619 4.350 0.000 0.000 0.290 100 T C 0.131 174.757 174.700 -0.123 0.000 0.985 100 T CA -0.512 61.569 62.100 -0.032 0.000 0.955 100 T CB 0.045 68.929 68.868 0.027 0.000 0.930 100 T HN 0.595 nan 8.240 nan 0.000 0.451 101 N N 3.481 122.095 118.700 -0.143 0.000 2.555 101 N HA 0.178 4.918 4.740 0.000 0.000 0.244 101 N C -0.348 174.890 175.510 -0.453 0.000 1.114 101 N CA -0.127 52.784 53.050 -0.231 0.000 0.963 101 N CB 0.998 39.386 38.487 -0.164 0.000 1.276 101 N HN 0.325 nan 8.380 nan 0.000 0.510 102 V N 3.994 123.578 119.914 -0.549 0.000 2.488 102 V HA 0.186 4.306 4.120 0.000 0.000 0.277 102 V C -1.708 173.885 176.094 -0.835 0.000 1.046 102 V CA -1.343 60.386 62.300 -0.950 0.000 0.986 102 V CB 0.733 32.205 31.823 -0.585 0.000 0.989 102 V HN 0.398 nan 8.190 nan 0.000 0.475 103 P HA 0.164 nan 4.420 nan 0.000 0.269 103 P C 0.150 177.008 177.300 -0.736 0.000 1.209 103 P CA -0.208 62.328 63.100 -0.940 0.000 0.776 103 P CB 0.605 31.412 31.700 -1.489 0.000 0.876 104 D N 1.391 121.547 120.400 -0.407 0.000 2.123 104 D HA -0.183 4.457 4.640 0.000 0.000 0.196 104 D C 1.622 177.849 176.300 -0.123 0.000 0.992 104 D CA 1.246 55.128 54.000 -0.197 0.000 0.833 104 D CB -0.515 40.247 40.800 -0.063 0.000 0.954 104 D HN 0.627 nan 8.370 nan 0.000 0.455 105 W N 0.375 121.673 121.300 -0.003 0.000 2.465 105 W HA -0.081 4.579 4.660 0.000 0.000 0.268 105 W C 1.515 178.082 176.519 0.081 0.000 1.242 105 W CA -0.137 57.226 57.345 0.031 0.000 1.248 105 W CB -1.056 28.430 29.460 0.043 0.000 1.118 105 W HN -0.046 nan 8.180 nan 0.000 0.587 106 F N 2.437 122.093 119.950 -0.489 0.000 2.259 106 F HA -0.113 4.414 4.527 0.000 0.000 0.298 106 F C 2.283 178.028 175.800 -0.091 0.000 1.088 106 F CA 1.580 59.403 58.000 -0.295 0.000 1.358 106 F CB -0.654 37.962 39.000 -0.640 0.000 1.040 106 F HN -0.273 nan 8.300 nan 0.000 0.505 107 V N 1.107 120.936 119.914 -0.142 0.000 2.287 107 V HA -0.355 3.765 4.120 0.000 0.000 0.248 107 V C 2.303 178.315 176.094 -0.138 0.000 1.053 107 V CA 2.441 64.649 62.300 -0.153 0.000 1.027 107 V CB -0.863 30.903 31.823 -0.096 0.000 0.646 107 V HN 0.288 nan 8.190 nan 0.000 0.447 108 K N -0.111 120.257 120.400 -0.054 0.000 2.057 108 K HA -0.181 4.139 4.320 0.000 0.000 0.207 108 K C 2.136 178.714 176.600 -0.037 0.000 1.049 108 K CA 1.473 57.749 56.287 -0.020 0.000 0.931 108 K CB -0.504 32.022 32.500 0.043 0.000 0.714 108 K HN 0.267 nan 8.250 nan 0.000 0.440 109 L N 1.384 122.594 121.223 -0.022 0.000 1.989 109 L HA -0.170 4.170 4.340 0.000 0.000 0.211 109 L C 2.106 178.879 176.870 -0.160 0.000 1.071 109 L CA 1.537 56.358 54.840 -0.032 0.000 0.749 109 L CB -0.391 41.724 42.059 0.093 0.000 0.890 109 L HN 0.057 nan 8.230 nan 0.000 0.431 110 I N 0.548 120.894 120.570 -0.373 0.000 2.252 110 I HA 0.017 4.187 4.170 0.000 0.000 0.245 110 I C 1.473 177.487 176.117 -0.171 0.000 1.102 110 I CA 1.161 62.254 61.300 -0.345 0.000 1.385 110 I CB -1.113 36.563 38.000 -0.541 0.000 1.064 110 I HN 0.486 nan 8.210 nan 0.000 0.414 111 G N 1.649 110.362 108.800 -0.144 0.000 2.370 111 G HA2 -0.268 3.692 3.960 0.000 0.000 0.293 111 G HA3 -0.268 3.692 3.960 0.000 0.000 0.293 111 G C 0.263 175.122 174.900 -0.067 0.000 0.992 111 G CA -0.051 44.999 45.100 -0.083 0.000 1.247 111 G HN 0.310 nan 8.290 nan 0.000 0.505 112 L N 0.459 121.640 121.223 -0.071 0.000 2.455 112 L HA 0.232 4.572 4.340 0.000 0.000 0.272 112 L C 1.422 178.271 176.870 -0.035 0.000 1.174 112 L CA -0.171 54.642 54.840 -0.045 0.000 0.869 112 L CB 0.551 42.587 42.059 -0.038 0.000 1.130 112 L HN 0.749 nan 8.230 nan 0.000 0.474 113 E N 5.000 125.186 120.200 -0.023 0.000 2.366 113 E HA 0.147 4.497 4.350 0.000 0.000 0.266 113 E C -1.955 174.635 176.600 -0.017 0.000 1.051 113 E CA -1.447 54.941 56.400 -0.019 0.000 0.884 113 E CB 0.684 30.378 29.700 -0.011 0.000 1.006 113 E HN 0.414 nan 8.360 nan 0.000 0.417 114 P HA -0.102 nan 4.420 nan 0.000 0.218 114 P C 0.266 177.564 177.300 -0.004 0.000 1.148 114 P CA 1.558 64.647 63.100 -0.019 0.000 0.822 114 P CB -0.012 31.677 31.700 -0.019 0.000 0.784 115 A N -1.371 121.450 122.820 0.001 0.000 2.745 115 A HA -0.066 4.254 4.320 0.000 0.000 0.296 115 A C 0.994 178.586 177.584 0.014 0.000 1.500 115 A CA 0.508 52.550 52.037 0.009 0.000 0.766 115 A CB -2.183 16.825 19.000 0.014 0.000 1.030 115 A HN 0.446 nan 8.150 nan 0.000 0.489 116 G N -1.121 107.685 108.800 0.011 0.000 2.664 116 G HA2 0.610 4.570 3.960 0.000 0.000 0.242 116 G HA3 0.610 4.570 3.960 0.000 0.000 0.242 116 G C 0.463 175.373 174.900 0.017 0.000 1.225 116 G CA 0.321 45.430 45.100 0.015 0.000 0.849 116 G HN 1.783 nan 8.290 nan 0.000 0.581 117 G N -0.361 108.451 108.800 0.021 0.000 2.563 117 G HA2 0.627 4.587 3.960 0.000 0.000 0.302 117 G HA3 0.627 4.587 3.960 0.000 0.000 0.302 117 G C -1.494 173.417 174.900 0.019 0.000 1.301 117 G CA -0.449 44.663 45.100 0.020 0.000 0.965 117 G HN 0.880 nan 8.290 nan 0.000 0.480 118 D N -1.235 119.176 120.400 0.017 0.000 2.583 118 D HA 0.770 5.411 4.640 0.000 0.000 0.248 118 D C -0.466 175.844 176.300 0.017 0.000 1.209 118 D CA -0.641 53.369 54.000 0.017 0.000 0.848 118 D CB 1.800 42.608 40.800 0.014 0.000 1.431 118 D HN 0.881 nan 8.370 nan 0.000 0.436 119 A N 0.197 123.027 122.820 0.017 0.000 2.594 119 A HA 0.636 4.956 4.320 0.000 0.000 0.295 119 A C -1.505 176.089 177.584 0.018 0.000 1.071 119 A CA -0.928 51.120 52.037 0.018 0.000 0.685 119 A CB 1.158 20.169 19.000 0.019 0.000 1.285 119 A HN 0.556 nan 8.150 nan 0.000 0.405 120 L N 1.304 122.539 121.223 0.019 0.000 2.325 120 L HA 0.596 4.936 4.340 0.000 0.000 0.279 120 L C -0.623 176.261 176.870 0.024 0.000 1.054 120 L CA -0.993 53.860 54.840 0.021 0.000 0.804 120 L CB 1.651 43.724 42.059 0.023 0.000 1.200 120 L HN 0.452 nan 8.230 nan 0.000 0.436 121 V N 1.716 121.644 119.914 0.024 0.000 2.398 121 V HA 0.332 4.452 4.120 0.000 0.000 0.286 121 V C 0.120 176.233 176.094 0.031 0.000 1.026 121 V CA -0.392 61.923 62.300 0.025 0.000 0.868 121 V CB 1.627 33.462 31.823 0.020 0.000 0.982 121 V HN 0.781 nan 8.190 nan 0.000 0.443 122 S N 4.085 119.808 115.700 0.038 0.000 2.565 122 S HA 0.582 5.052 4.470 0.000 0.000 0.290 122 S C -0.096 174.527 174.600 0.038 0.000 1.150 122 S CA -0.675 57.556 58.200 0.051 0.000 1.058 122 S CB 1.181 64.428 63.200 0.077 0.000 1.032 122 S HN 0.699 nan 8.310 nan 0.000 0.510 123 R N 1.584 122.106 120.500 0.036 0.000 2.310 123 R HA 0.495 4.835 4.340 0.000 0.000 0.316 123 R C 0.842 177.142 176.300 0.001 0.000 1.004 123 R CA 0.453 56.560 56.100 0.011 0.000 0.900 123 R CB -0.015 30.288 30.300 0.005 0.000 1.152 123 R HN 0.972 nan 8.270 nan 0.000 0.513 124 G N 4.128 112.906 108.800 -0.036 0.000 2.574 124 G HA2 -0.329 3.631 3.960 0.000 0.000 0.301 124 G HA3 -0.329 3.631 3.960 0.000 0.000 0.301 124 G C 0.054 174.969 174.900 0.024 0.000 1.166 124 G CA 0.355 45.376 45.100 -0.132 0.000 0.971 124 G HN 0.655 nan 8.290 nan 0.000 0.542 125 W N 2.460 123.761 121.300 0.002 0.000 3.127 125 W HA 0.508 5.168 4.660 0.000 0.000 0.344 125 W C 1.235 177.755 176.519 0.002 0.000 1.151 125 W CA 0.164 57.511 57.345 0.002 0.000 1.765 125 W CB -0.034 29.427 29.460 0.002 0.000 1.085 125 W HN 0.594 nan 8.180 nan 0.000 0.596 126 E N 1.507 121.823 120.200 0.193 0.000 2.191 126 E HA 0.150 4.500 4.350 0.000 0.000 0.278 126 E C -0.047 176.603 176.600 0.083 0.000 0.972 126 E CA -0.399 56.072 56.400 0.119 0.000 0.804 126 E CB 1.052 30.803 29.700 0.085 0.000 1.110 126 E HN -0.297 nan 8.360 nan 0.000 0.394 127 Q N 2.300 122.138 119.800 0.064 0.000 2.286 127 Q HA 0.152 4.492 4.340 0.000 0.000 0.267 127 Q C -0.002 176.019 176.000 0.036 0.000 1.028 127 Q CA 0.208 56.039 55.803 0.046 0.000 0.901 127 Q CB 1.448 30.208 28.738 0.036 0.000 1.183 127 Q HN 0.651 nan 8.270 nan 0.000 0.392 128 A N 1.730 124.569 122.820 0.031 0.000 2.055 128 A HA 0.582 4.902 4.320 0.000 0.000 0.205 128 A C 0.464 178.059 177.584 0.018 0.000 1.235 128 A CA 0.923 52.974 52.037 0.023 0.000 0.822 128 A CB 0.555 19.567 19.000 0.020 0.000 0.903 128 A HN 0.677 nan 8.150 nan 0.000 0.473 129 A N -0.825 122.007 122.820 0.019 0.000 2.612 129 A HA 0.694 5.014 4.320 0.000 0.000 0.293 129 A C -0.752 176.842 177.584 0.016 0.000 1.075 129 A CA -0.577 51.469 52.037 0.016 0.000 0.680 129 A CB 0.854 19.862 19.000 0.013 0.000 1.279 129 A HN 0.320 nan 8.150 nan 0.000 0.411 130 R N 1.126 121.635 120.500 0.014 0.000 2.437 130 R HA 0.640 4.980 4.340 0.000 0.000 0.310 130 R C -1.662 174.646 176.300 0.014 0.000 0.955 130 R CA -0.387 55.721 56.100 0.014 0.000 0.851 130 R CB 1.564 31.872 30.300 0.013 0.000 1.161 130 R HN 0.525 nan 8.270 nan 0.000 0.446 131 V N 4.464 124.387 119.914 0.015 0.000 2.383 131 V HA 0.251 4.371 4.120 0.000 0.000 0.275 131 V C -0.253 175.851 176.094 0.016 0.000 1.036 131 V CA -0.358 61.952 62.300 0.015 0.000 0.889 131 V CB 1.340 33.173 31.823 0.017 0.000 0.985 131 V HN 0.804 nan 8.190 nan 0.000 0.459 132 E N 3.807 124.016 120.200 0.015 0.000 2.176 132 E HA 0.641 4.992 4.350 0.000 0.000 0.267 132 E C -1.354 175.257 176.600 0.018 0.000 0.893 132 E CA -0.566 55.843 56.400 0.015 0.000 0.761 132 E CB 2.534 32.241 29.700 0.012 0.000 1.133 132 E HN 0.433 nan 8.360 nan 0.000 0.409 133 V N 3.186 123.112 119.914 0.021 0.000 2.656 133 V HA 0.396 4.516 4.120 0.000 0.000 0.307 133 V C -0.550 175.560 176.094 0.027 0.000 1.051 133 V CA -0.840 61.475 62.300 0.026 0.000 0.893 133 V CB 2.065 33.907 31.823 0.032 0.000 0.999 133 V HN 0.419 nan 8.190 nan 0.000 0.426 134 V N 3.030 122.961 119.914 0.029 0.000 2.483 134 V HA 0.421 4.541 4.120 0.000 0.000 0.297 134 V C 0.103 176.223 176.094 0.044 0.000 1.027 134 V CA -0.412 61.903 62.300 0.025 0.000 0.855 134 V CB 2.168 33.995 31.823 0.005 0.000 0.995 134 V HN 0.903 nan 8.190 nan 0.000 0.424 135 S N 3.434 119.170 115.700 0.061 0.000 2.565 135 S HA 0.285 4.755 4.470 0.000 0.000 0.276 135 S C -0.067 174.605 174.600 0.120 0.000 1.326 135 S CA -0.333 57.933 58.200 0.110 0.000 1.045 135 S CB 0.232 63.512 63.200 0.134 0.000 0.918 135 S HN 0.740 nan 8.310 nan 0.000 0.505 136 H N 4.556 123.681 119.070 0.091 0.000 2.803 136 H HA 0.218 4.774 4.556 0.000 0.000 0.330 136 H C -1.857 173.546 175.328 0.125 0.000 1.057 136 H CA -1.106 54.990 56.048 0.080 0.000 1.458 136 H CB 0.538 30.335 29.762 0.058 0.000 1.470 136 H HN 0.448 nan 8.280 nan 0.000 0.560 140 A N 1.053 124.014 122.820 0.234 0.000 1.883 140 A HA -0.112 4.208 4.320 0.000 0.000 0.217 140 A C 1.995 179.662 177.584 0.137 0.000 1.186 140 A CA 2.081 54.202 52.037 0.140 0.000 0.624 140 A CB -0.958 18.108 19.000 0.110 0.000 0.822 140 A HN 0.377 nan 8.150 nan 0.000 0.444 141 L N -0.825 120.474 121.223 0.126 0.000 2.046 141 L HA -0.199 4.142 4.340 0.000 0.000 0.208 141 L C 3.104 180.087 176.870 0.187 0.000 1.077 141 L CA 1.026 55.962 54.840 0.161 0.000 0.747 141 L CB -0.541 41.573 42.059 0.092 0.000 0.896 141 L HN 0.448 nan 8.230 nan 0.000 0.432 142 A N 0.213 123.095 122.820 0.103 0.000 1.908 142 A HA -0.241 4.080 4.320 0.000 0.000 0.218 142 A C 2.326 180.003 177.584 0.156 0.000 1.181 142 A CA 1.860 53.958 52.037 0.101 0.000 0.627 142 A CB -0.362 18.658 19.000 0.033 0.000 0.818 142 A HN 0.329 nan 8.150 nan 0.000 0.445 143 K N -0.485 119.999 120.400 0.139 0.000 2.097 143 K HA 0.010 4.330 4.320 0.000 0.000 0.205 143 K C 1.846 178.527 176.600 0.134 0.000 1.050 143 K CA 1.247 57.605 56.287 0.117 0.000 0.938 143 K CB -0.341 32.212 32.500 0.089 0.000 0.718 143 K HN 0.450 nan 8.250 nan 0.000 0.442 144 L N -0.016 121.328 121.223 0.201 0.000 2.046 144 L HA -0.179 4.161 4.340 0.000 0.000 0.208 144 L C 2.417 179.455 176.870 0.281 0.000 1.077 144 L CA 1.079 56.085 54.840 0.276 0.000 0.747 144 L CB -0.415 41.869 42.059 0.375 0.000 0.896 144 L HN 0.479 nan 8.230 nan 0.000 0.432 145 W N 1.231 122.509 121.300 -0.037 0.000 2.355 145 W HA -0.236 4.424 4.660 0.000 0.000 0.309 145 W C 2.311 178.680 176.519 -0.250 0.000 1.206 145 W CA 1.561 58.625 57.345 -0.469 0.000 1.284 145 W CB -0.155 28.984 29.460 -0.535 0.000 1.145 145 W HN 0.257 nan 8.180 nan 0.000 0.502 146 Q N 0.310 120.048 119.800 -0.103 0.000 2.112 146 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 146 Q C 2.358 178.248 176.000 -0.182 0.000 0.987 146 Q CA 2.504 58.208 55.803 -0.165 0.000 0.858 146 Q CB -0.592 28.137 28.738 -0.015 0.000 0.905 146 Q HN 0.089 nan 8.270 nan 0.000 0.420 147 S N 0.357 116.004 115.700 -0.088 0.000 2.383 147 S HA -0.121 4.349 4.470 0.000 0.000 0.227 147 S C 2.016 176.553 174.600 -0.104 0.000 1.026 147 S CA 0.873 59.040 58.200 -0.055 0.000 0.981 147 S CB -0.233 62.980 63.200 0.021 0.000 0.818 147 S HN 0.509 nan 8.310 nan 0.000 0.472 148 A N 1.316 124.036 122.820 -0.166 0.000 1.933 148 A HA 0.025 4.345 4.320 0.000 0.000 0.218 148 A C 1.982 179.359 177.584 -0.346 0.000 1.175 148 A CA 1.071 52.985 52.037 -0.206 0.000 0.628 148 A CB -0.612 18.237 19.000 -0.251 0.000 0.814 148 A HN 0.473 nan 8.150 nan 0.000 0.444 149 L N -0.866 120.033 121.223 -0.540 0.000 2.376 149 L HA 0.088 4.428 4.340 0.000 0.000 0.219 149 L C 1.582 178.304 176.870 -0.246 0.000 1.133 149 L CA 0.222 54.775 54.840 -0.477 0.000 0.816 149 L CB -0.454 41.249 42.059 -0.594 0.000 0.933 149 L HN 0.455 nan 8.230 nan 0.000 0.449 150 G N 0.000 108.689 108.800 -0.184 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925