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 2pdr_1_B DATA FIRST_RESID 38 DATA SEQUENCE TLYAPGGYDI MGYLIQIMNR PNPQVELGPV DTSCALILCD LKQKDTPIVY DATA SEQUENCE ASEAFLYMTG YSNAEVLGRN CRFLQSPDGM VKPKSTRKYV DSNTINTMRK DATA SEQUENCE AIDRNAEVQV EVVNFKKNGQ RFVNFLTMIP VRDETGEYRY SMGFQCE 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.453 174.700 -0.412 0.000 1.109 38 T CA 0.000 61.957 62.100 -0.238 0.000 1.349 38 T CB 0.000 68.705 68.868 -0.272 0.000 0.612 39 L N 2.973 123.966 121.223 -0.384 0.000 2.325 39 L HA 0.703 5.043 4.340 0.000 0.000 0.278 39 L C -0.850 175.780 176.870 -0.399 0.000 1.023 39 L CA -0.637 54.022 54.840 -0.303 0.000 0.811 39 L CB 0.544 42.547 42.059 -0.093 0.000 1.249 39 L HN 0.624 nan 8.230 nan 0.000 0.431 40 Y N 0.605 120.987 120.300 0.137 0.000 2.468 40 Y HA 0.695 5.245 4.550 0.000 0.000 0.342 40 Y C 0.470 176.428 175.900 0.096 0.000 1.021 40 Y CA -1.360 56.864 58.100 0.208 0.000 1.079 40 Y CB 1.425 40.005 38.460 0.199 0.000 1.226 40 Y HN 0.658 nan 8.280 nan 0.000 0.460 41 A N 4.331 127.232 122.820 0.135 0.000 2.522 41 A HA 0.350 4.670 4.320 0.000 0.000 0.256 41 A C -2.504 174.998 177.584 -0.137 0.000 1.086 41 A CA -1.151 50.793 52.037 -0.156 0.000 0.763 41 A CB -0.725 17.913 19.000 -0.602 0.000 1.024 41 A HN 0.461 nan 8.150 nan 0.000 0.502 42 P HA 0.387 nan 4.420 nan 0.000 0.271 42 P C 0.963 178.217 177.300 -0.077 0.000 1.220 42 P CA 1.327 64.408 63.100 -0.033 0.000 0.768 42 P CB 1.001 32.698 31.700 -0.006 0.000 0.848 43 G N 1.806 110.566 108.800 -0.067 0.000 2.157 43 G HA2 0.094 4.054 3.960 0.000 0.000 0.239 43 G HA3 0.094 4.054 3.960 0.000 0.000 0.239 43 G C 0.541 175.371 174.900 -0.116 0.000 0.982 43 G CA 0.171 45.226 45.100 -0.075 0.000 0.650 43 G HN 1.023 nan 8.290 nan 0.000 0.527 44 G N -1.504 107.195 108.800 -0.168 0.000 2.782 44 G HA2 0.121 4.082 3.960 0.000 0.000 0.228 44 G HA3 0.121 4.082 3.960 0.000 0.000 0.228 44 G C -0.333 174.313 174.900 -0.423 0.000 1.372 44 G CA 0.004 44.981 45.100 -0.205 0.000 0.862 44 G HN 1.336 nan 8.290 nan 0.000 0.547 45 Y N -0.416 119.827 120.300 -0.095 0.000 2.446 45 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 45 Y C 0.660 176.371 175.900 -0.314 0.000 1.055 45 Y CA -0.384 57.612 58.100 -0.174 0.000 1.101 45 Y CB 1.828 40.160 38.460 -0.215 0.000 1.221 45 Y HN 0.512 nan 8.280 nan 0.000 0.460 46 D N 2.795 122.995 120.400 -0.334 0.000 2.767 46 D HA 0.063 4.703 4.640 0.000 0.000 0.231 46 D C 1.067 176.943 176.300 -0.707 0.000 1.105 46 D CA 0.333 53.991 54.000 -0.570 0.000 1.024 46 D CB -0.128 40.240 40.800 -0.721 0.000 1.123 46 D HN 0.405 nan 8.370 nan 0.000 0.470 47 I N 0.987 121.316 120.570 -0.403 0.000 2.163 47 I HA -0.309 3.861 4.170 0.000 0.000 0.243 47 I C 2.243 178.265 176.117 -0.158 0.000 1.085 47 I CA 1.150 62.276 61.300 -0.290 0.000 1.347 47 I CB -0.692 37.039 38.000 -0.448 0.000 1.044 47 I HN 0.425 nan 8.210 nan 0.000 0.408 48 M N 0.110 119.618 119.600 -0.153 0.000 2.159 48 M HA -0.115 4.366 4.480 0.000 0.000 0.263 48 M C 2.323 178.581 176.300 -0.069 0.000 1.063 48 M CA 1.838 57.095 55.300 -0.072 0.000 1.110 48 M CB -0.885 31.678 32.600 -0.062 0.000 1.374 48 M HN 0.333 nan 8.290 nan 0.000 0.411 49 G N -0.485 108.211 108.800 -0.173 0.000 2.418 49 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 49 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 49 G C 1.067 175.969 174.900 0.003 0.000 1.158 49 G CA 0.665 45.679 45.100 -0.144 0.000 0.771 49 G HN 0.332 nan 8.290 nan 0.000 0.545 50 Y N 0.536 120.849 120.300 0.022 0.000 2.293 50 Y HA 0.142 4.693 4.550 0.000 0.000 0.291 50 Y C 2.714 178.661 175.900 0.078 0.000 1.137 50 Y CA -0.086 58.045 58.100 0.051 0.000 1.202 50 Y CB -0.729 37.746 38.460 0.025 0.000 0.990 50 Y HN 0.083 nan 8.280 nan 0.000 0.537 51 L N -0.715 120.636 121.223 0.212 0.000 2.046 51 L HA -0.223 4.117 4.340 0.000 0.000 0.208 51 L C 2.229 179.178 176.870 0.132 0.000 1.077 51 L CA 1.308 56.262 54.840 0.190 0.000 0.747 51 L CB -0.565 41.581 42.059 0.146 0.000 0.896 51 L HN 0.174 nan 8.230 nan 0.000 0.432 52 I N -0.677 119.951 120.570 0.097 0.000 2.226 52 I HA -0.325 3.846 4.170 0.000 0.000 0.245 52 I C 2.710 178.879 176.117 0.086 0.000 1.100 52 I CA 1.246 62.588 61.300 0.070 0.000 1.374 52 I CB -0.331 37.696 38.000 0.044 0.000 1.057 52 I HN 0.396 nan 8.210 nan 0.000 0.413 53 Q N 1.418 121.293 119.800 0.125 0.000 2.061 53 Q HA -0.232 4.109 4.340 0.000 0.000 0.204 53 Q C 2.363 178.436 176.000 0.122 0.000 0.984 53 Q CA 1.910 57.793 55.803 0.134 0.000 0.846 53 Q CB -0.061 28.797 28.738 0.200 0.000 0.902 53 Q HN 0.519 nan 8.270 nan 0.000 0.421 54 I N 0.212 120.868 120.570 0.143 0.000 2.179 54 I HA -0.318 3.852 4.170 0.000 0.000 0.242 54 I C 2.496 178.652 176.117 0.065 0.000 1.088 54 I CA 1.223 62.596 61.300 0.123 0.000 1.357 54 I CB -0.219 37.887 38.000 0.178 0.000 1.051 54 I HN 0.350 nan 8.210 nan 0.000 0.409 55 M N 0.167 119.796 119.600 0.048 0.000 2.279 55 M HA -0.156 4.324 4.480 0.000 0.000 0.264 55 M C 1.256 177.569 176.300 0.022 0.000 1.062 55 M CA 1.357 56.666 55.300 0.015 0.000 1.099 55 M CB -0.398 32.207 32.600 0.009 0.000 1.394 55 M HN 0.270 nan 8.290 nan 0.000 0.426 56 N N 0.871 119.594 118.700 0.038 0.000 2.336 56 N HA 0.026 4.767 4.740 0.000 0.000 0.189 56 N C -0.030 175.503 175.510 0.039 0.000 1.113 56 N CA 0.113 53.183 53.050 0.035 0.000 0.858 56 N CB -0.144 38.365 38.487 0.037 0.000 0.970 56 N HN 0.459 nan 8.380 nan 0.000 0.471 57 R N 2.264 122.793 120.500 0.050 0.000 2.504 57 R HA 0.028 4.368 4.340 0.000 0.000 0.291 57 R C -1.628 174.697 176.300 0.042 0.000 0.974 57 R CA -0.496 55.638 56.100 0.057 0.000 1.077 57 R CB -0.013 30.331 30.300 0.073 0.000 0.926 57 R HN -0.003 nan 8.270 nan 0.000 0.407 58 P HA -0.130 nan 4.420 nan 0.000 0.225 58 P C -0.398 176.921 177.300 0.032 0.000 1.156 58 P CA 0.999 64.118 63.100 0.031 0.000 0.787 58 P CB 0.103 31.820 31.700 0.028 0.000 0.802 59 N N -0.496 118.229 118.700 0.041 0.000 2.610 59 N HA 0.148 4.889 4.740 0.000 0.000 0.309 59 N C -2.524 173.005 175.510 0.032 0.000 1.536 59 N CA -1.831 51.242 53.050 0.037 0.000 0.954 59 N CB -0.179 38.336 38.487 0.048 0.000 1.310 59 N HN 0.153 nan 8.380 nan 0.000 0.502 60 P HA 0.020 nan 4.420 nan 0.000 0.262 60 P C -0.195 177.113 177.300 0.013 0.000 1.199 60 P CA 0.448 63.558 63.100 0.017 0.000 0.763 60 P CB 1.026 32.732 31.700 0.010 0.000 0.790 61 Q N 1.686 121.491 119.800 0.010 0.000 2.350 61 Q HA 0.146 4.486 4.340 0.000 0.000 0.225 61 Q C 0.702 176.707 176.000 0.009 0.000 0.878 61 Q CA 0.222 56.030 55.803 0.009 0.000 0.935 61 Q CB 0.641 29.382 28.738 0.006 0.000 1.099 61 Q HN 0.479 nan 8.270 nan 0.000 0.527 62 V N -2.447 117.471 119.914 0.005 0.000 3.040 62 V HA 0.510 4.630 4.120 0.000 0.000 0.312 62 V C -0.837 175.257 176.094 0.000 0.000 1.115 62 V CA -1.168 61.138 62.300 0.009 0.000 0.998 62 V CB 2.370 34.196 31.823 0.006 0.000 1.042 62 V HN -0.159 nan 8.190 nan 0.000 0.433 63 E N 2.516 122.723 120.200 0.012 0.000 2.044 63 E HA 0.505 4.855 4.350 0.000 0.000 0.282 63 E C -1.140 175.447 176.600 -0.022 0.000 1.031 63 E CA -0.102 56.300 56.400 0.004 0.000 0.824 63 E CB 1.415 31.131 29.700 0.026 0.000 1.076 63 E HN 0.727 nan 8.360 nan 0.000 0.395 64 L N 2.964 124.144 121.223 -0.072 0.000 2.342 64 L HA 0.510 4.850 4.340 0.000 0.000 0.276 64 L C 0.485 177.275 176.870 -0.133 0.000 0.997 64 L CA -0.361 54.389 54.840 -0.151 0.000 0.838 64 L CB 1.535 43.440 42.059 -0.258 0.000 1.224 64 L HN 0.474 nan 8.230 nan 0.000 0.416 65 G N 4.760 113.501 108.800 -0.099 0.000 2.590 65 G HA2 0.235 4.195 3.960 0.000 0.000 0.276 65 G HA3 0.235 4.195 3.960 0.000 0.000 0.276 65 G C -2.539 172.298 174.900 -0.104 0.000 1.337 65 G CA -0.775 44.282 45.100 -0.070 0.000 1.030 65 G HN 0.574 nan 8.290 nan 0.000 0.534 66 P HA 0.234 nan 4.420 nan 0.000 0.271 66 P C -0.199 177.053 177.300 -0.081 0.000 1.216 66 P CA 0.075 63.137 63.100 -0.064 0.000 0.776 66 P CB 1.264 32.948 31.700 -0.026 0.000 0.881 67 V N -0.523 119.338 119.914 -0.088 0.000 3.040 67 V HA 0.846 4.966 4.120 0.000 0.000 0.312 67 V C -0.740 175.382 176.094 0.047 0.000 1.115 67 V CA -0.891 61.374 62.300 -0.057 0.000 0.998 67 V CB 2.154 33.840 31.823 -0.227 0.000 1.042 67 V HN 0.686 nan 8.190 nan 0.000 0.433 68 D N -0.499 119.964 120.400 0.105 0.000 2.825 68 D HA 0.314 4.954 4.640 0.000 0.000 0.327 68 D C 0.720 177.108 176.300 0.147 0.000 1.277 68 D CA 0.313 54.381 54.000 0.113 0.000 0.950 68 D CB 0.794 41.637 40.800 0.072 0.000 1.438 68 D HN 0.730 nan 8.370 nan 0.000 0.526 69 T N -2.728 111.898 114.554 0.119 0.000 3.163 69 T HA -0.030 4.321 4.350 0.000 0.000 0.260 69 T C 1.421 176.199 174.700 0.130 0.000 1.156 69 T CA 1.156 63.335 62.100 0.133 0.000 1.072 69 T CB -0.679 68.253 68.868 0.107 0.000 0.937 69 T HN 0.447 nan 8.240 nan 0.000 0.528 70 S N 0.561 116.328 115.700 0.113 0.000 2.496 70 S HA 0.055 4.526 4.470 0.000 0.000 0.224 70 S C 1.391 176.065 174.600 0.124 0.000 0.996 70 S CA -0.106 58.155 58.200 0.102 0.000 0.927 70 S CB -1.237 62.010 63.200 0.078 0.000 0.774 70 S HN 0.868 nan 8.310 nan 0.000 0.524 71 C N 1.387 120.777 119.300 0.149 0.000 2.396 71 C HA 0.887 5.347 4.460 0.000 0.000 0.359 71 C C 0.767 175.873 174.990 0.192 0.000 1.307 71 C CA -0.868 58.253 59.018 0.171 0.000 2.392 71 C CB -0.010 27.849 27.740 0.199 0.000 2.245 71 C HN 0.549 nan 8.230 nan 0.000 0.615 72 A N 2.007 124.949 122.820 0.203 0.000 2.376 72 A HA 0.594 4.915 4.320 0.000 0.000 0.298 72 A C -0.321 177.392 177.584 0.214 0.000 1.271 72 A CA -0.211 51.974 52.037 0.246 0.000 0.926 72 A CB -0.786 18.361 19.000 0.246 0.000 1.141 72 A HN 1.556 nan 8.150 nan 0.000 0.539 73 L N 1.772 123.063 121.223 0.113 0.000 2.376 73 L HA 0.974 5.314 4.340 0.000 0.000 0.258 73 L C -0.656 176.065 176.870 -0.248 0.000 1.013 73 L CA -0.862 53.913 54.840 -0.108 0.000 0.822 73 L CB 1.639 43.618 42.059 -0.133 0.000 1.388 73 L HN 0.716 nan 8.230 nan 0.000 0.413 74 I N -0.476 119.865 120.570 -0.381 0.000 2.994 74 I HA 0.788 4.958 4.170 0.000 0.000 0.306 74 I C -1.964 173.995 176.117 -0.263 0.000 1.195 74 I CA -1.127 59.935 61.300 -0.395 0.000 1.001 74 I CB 2.449 40.030 38.000 -0.698 0.000 1.244 74 I HN 0.734 nan 8.210 nan 0.000 0.437 75 L N 4.138 125.255 121.223 -0.177 0.000 2.376 75 L HA 0.681 5.022 4.340 0.000 0.000 0.275 75 L C -1.075 175.677 176.870 -0.198 0.000 0.987 75 L CA 0.096 54.806 54.840 -0.215 0.000 0.828 75 L CB 1.410 43.283 42.059 -0.310 0.000 1.249 75 L HN 0.876 nan 8.230 nan 0.000 0.409 76 C N 2.342 121.573 119.300 -0.115 0.000 2.454 76 C HA 0.511 4.972 4.460 0.000 0.000 0.336 76 C C -0.330 174.719 174.990 0.098 0.000 1.189 76 C CA -0.776 58.221 59.018 -0.036 0.000 1.877 76 C CB 1.507 29.219 27.740 -0.047 0.000 2.348 76 C HN 0.721 nan 8.230 nan 0.000 0.508 77 D N 1.539 122.010 120.400 0.118 0.000 2.396 77 D HA 0.261 4.901 4.640 0.000 0.000 0.225 77 D C 0.750 177.067 176.300 0.028 0.000 1.121 77 D CA -0.123 53.979 54.000 0.170 0.000 0.853 77 D CB 0.777 41.680 40.800 0.171 0.000 1.043 77 D HN 0.493 nan 8.370 nan 0.000 0.500 78 L N 2.778 123.985 121.223 -0.027 0.000 2.456 78 L HA -0.056 4.284 4.340 0.000 0.000 0.224 78 L C 1.512 178.351 176.870 -0.053 0.000 1.148 78 L CA 0.736 55.548 54.840 -0.047 0.000 0.825 78 L CB -0.034 41.988 42.059 -0.062 0.000 0.937 78 L HN 0.062 nan 8.230 nan 0.000 0.450 79 K N -0.215 120.144 120.400 -0.068 0.000 2.397 79 K HA 0.215 4.536 4.320 0.000 0.000 0.202 79 K C -0.141 176.439 176.600 -0.034 0.000 1.022 79 K CA 0.169 56.422 56.287 -0.057 0.000 1.141 79 K CB 0.355 32.805 32.500 -0.082 0.000 0.857 79 K HN 0.223 nan 8.250 nan 0.000 0.514 80 Q N 0.249 120.035 119.800 -0.023 0.000 2.377 80 Q HA 0.252 4.592 4.340 0.000 0.000 0.271 80 Q C -0.848 175.142 176.000 -0.018 0.000 1.077 80 Q CA -0.904 54.886 55.803 -0.021 0.000 0.820 80 Q CB 2.250 30.974 28.738 -0.023 0.000 1.347 80 Q HN -0.051 nan 8.270 nan 0.000 0.444 81 K N 1.686 122.076 120.400 -0.018 0.000 2.504 81 K HA -0.176 4.145 4.320 0.000 0.000 0.278 81 K C -0.391 176.206 176.600 -0.006 0.000 1.025 81 K CA 0.872 57.152 56.287 -0.012 0.000 1.093 81 K CB 0.132 32.626 32.500 -0.010 0.000 0.873 81 K HN 0.658 nan 8.250 nan 0.000 0.483 82 D N 2.490 122.887 120.400 -0.004 0.000 3.090 82 D HA -0.154 4.487 4.640 0.000 0.000 0.215 82 D C -0.977 175.325 176.300 0.002 0.000 1.140 82 D CA 1.654 55.655 54.000 0.002 0.000 0.937 82 D CB -1.373 39.434 40.800 0.011 0.000 1.108 82 D HN 0.872 nan 8.370 nan 0.000 0.420 83 T N -0.906 113.645 114.554 -0.004 0.000 3.580 83 T HA -0.180 4.171 4.350 0.000 0.000 0.402 83 T C -2.316 172.387 174.700 0.005 0.000 0.765 83 T CA 0.740 62.838 62.100 -0.004 0.000 2.064 83 T CB -0.815 68.044 68.868 -0.015 0.000 1.724 83 T HN 0.374 nan 8.240 nan 0.000 0.719 84 P HA 0.337 nan 4.420 nan 0.000 0.271 84 P C 0.430 177.749 177.300 0.033 0.000 1.216 84 P CA -0.517 62.601 63.100 0.030 0.000 0.776 84 P CB 0.704 32.413 31.700 0.015 0.000 0.881 85 I N 2.990 123.587 120.570 0.046 0.000 2.533 85 I HA -0.042 4.129 4.170 0.000 0.000 0.284 85 I C 1.681 177.851 176.117 0.088 0.000 1.109 85 I CA 0.066 61.369 61.300 0.005 0.000 1.412 85 I CB 0.803 38.795 38.000 -0.013 0.000 1.396 85 I HN 0.221 nan 8.210 nan 0.000 0.543 86 V N 3.985 123.908 119.914 0.015 0.000 3.605 86 V HA 0.264 4.384 4.120 0.000 0.000 0.284 86 V C -0.261 175.826 176.094 -0.012 0.000 1.386 86 V CA -0.140 62.243 62.300 0.138 0.000 1.053 86 V CB -0.495 31.324 31.823 -0.007 0.000 0.857 86 V HN 0.690 nan 8.190 nan 0.000 0.436 87 Y N 0.394 120.542 120.300 -0.253 0.000 2.436 87 Y HA 0.765 5.316 4.550 0.000 0.000 0.327 87 Y C -0.946 174.826 175.900 -0.214 0.000 1.138 87 Y CA -0.517 57.452 58.100 -0.218 0.000 1.042 87 Y CB 1.501 39.782 38.460 -0.299 0.000 1.302 87 Y HN 0.220 nan 8.280 nan 0.000 0.439 88 A N 3.993 126.172 122.820 -1.068 0.000 2.381 88 A HA 0.660 4.981 4.320 0.000 0.000 0.299 88 A C -0.694 176.381 177.584 -0.848 0.000 1.049 88 A CA -0.244 51.315 52.037 -0.796 0.000 0.715 88 A CB 0.910 19.700 19.000 -0.349 0.000 1.222 88 A HN 1.112 nan 8.150 nan 0.000 0.428 89 S N 1.524 116.947 115.700 -0.461 0.000 2.600 89 S HA 0.215 4.685 4.470 0.000 0.000 0.265 89 S C 0.645 175.258 174.600 0.021 0.000 1.325 89 S CA 0.295 58.419 58.200 -0.127 0.000 1.002 89 S CB 0.612 63.882 63.200 0.116 0.000 0.921 89 S HN 0.696 nan 8.310 nan 0.000 0.554 90 E N 1.185 121.420 120.200 0.057 0.000 2.118 90 E HA -0.147 4.203 4.350 0.000 0.000 0.195 90 E C 2.298 178.984 176.600 0.143 0.000 0.992 90 E CA 1.289 57.737 56.400 0.080 0.000 0.804 90 E CB -0.483 29.250 29.700 0.055 0.000 0.741 90 E HN 0.821 nan 8.360 nan 0.000 0.458 91 A N 0.758 123.675 122.820 0.162 0.000 1.972 91 A HA -0.182 4.138 4.320 0.000 0.000 0.219 91 A C 1.937 179.639 177.584 0.196 0.000 1.169 91 A CA 0.989 53.147 52.037 0.202 0.000 0.635 91 A CB -0.611 18.496 19.000 0.178 0.000 0.810 91 A HN 0.351 nan 8.150 nan 0.000 0.446 92 F N 0.582 120.561 119.950 0.048 0.000 2.146 92 F HA -0.073 4.454 4.527 0.000 0.000 0.298 92 F C 1.874 177.706 175.800 0.052 0.000 1.096 92 F CA 1.522 59.539 58.000 0.028 0.000 1.275 92 F CB -0.210 38.787 39.000 -0.004 0.000 1.008 92 F HN 0.132 nan 8.300 nan 0.000 0.480 93 L N -0.798 120.548 121.223 0.205 0.000 2.042 93 L HA -0.260 4.080 4.340 0.000 0.000 0.210 93 L C 2.422 179.325 176.870 0.054 0.000 1.076 93 L CA 1.716 56.633 54.840 0.128 0.000 0.749 93 L CB -1.189 40.963 42.059 0.156 0.000 0.893 93 L HN 0.272 nan 8.230 nan 0.000 0.432 94 Y N 0.607 120.875 120.300 -0.053 0.000 2.163 94 Y HA -0.293 4.257 4.550 0.000 0.000 0.288 94 Y C 2.660 178.467 175.900 -0.155 0.000 1.136 94 Y CA 1.675 59.726 58.100 -0.082 0.000 1.147 94 Y CB -0.365 38.065 38.460 -0.051 0.000 0.987 94 Y HN 0.067 nan 8.280 nan 0.000 0.509 95 M N -0.296 119.061 119.600 -0.405 0.000 2.108 95 M HA -0.203 4.278 4.480 0.000 0.000 0.261 95 M C 1.917 177.838 176.300 -0.631 0.000 1.066 95 M CA 2.780 57.715 55.300 -0.609 0.000 1.107 95 M CB -0.415 31.916 32.600 -0.447 0.000 1.356 95 M HN 0.479 nan 8.290 nan 0.000 0.406 96 T N -3.520 110.734 114.554 -0.500 0.000 3.054 96 T HA 0.288 4.638 4.350 0.000 0.000 0.259 96 T C 1.492 176.083 174.700 -0.182 0.000 1.092 96 T CA 0.809 62.727 62.100 -0.304 0.000 1.121 96 T CB -0.071 68.671 68.868 -0.209 0.000 0.912 96 T HN 0.716 nan 8.240 nan 0.000 0.489 97 G N 0.296 108.978 108.800 -0.197 0.000 2.159 97 G HA2 -0.230 3.730 3.960 0.000 0.000 0.256 97 G HA3 -0.230 3.730 3.960 0.000 0.000 0.256 97 G C -0.133 174.628 174.900 -0.232 0.000 0.977 97 G CA 0.160 45.134 45.100 -0.209 0.000 0.652 97 G HN 0.642 nan 8.290 nan 0.000 0.531 98 Y N 1.360 121.650 120.300 -0.018 0.000 2.376 98 Y HA 0.593 5.143 4.550 0.000 0.000 0.325 98 Y C 1.148 177.065 175.900 0.027 0.000 1.199 98 Y CA -0.077 58.033 58.100 0.016 0.000 1.206 98 Y CB 1.575 40.071 38.460 0.061 0.000 1.229 98 Y HN 0.350 nan 8.280 nan 0.000 0.480 99 S N 0.126 115.940 115.700 0.191 0.000 2.652 99 S HA 0.114 4.584 4.470 0.000 0.000 0.270 99 S C 0.842 175.505 174.600 0.106 0.000 1.243 99 S CA -0.555 57.711 58.200 0.109 0.000 0.999 99 S CB 1.048 64.285 63.200 0.063 0.000 0.973 99 S HN 0.796 nan 8.310 nan 0.000 0.544 100 N N 1.328 120.063 118.700 0.058 0.000 2.104 100 N HA -0.113 4.628 4.740 0.000 0.000 0.190 100 N C 1.826 177.338 175.510 0.002 0.000 1.024 100 N CA 1.926 54.989 53.050 0.022 0.000 0.853 100 N CB -0.818 37.657 38.487 -0.019 0.000 1.008 100 N HN 0.795 nan 8.380 nan 0.000 0.424 101 A N 0.252 123.074 122.820 0.003 0.000 1.969 101 A HA -0.094 4.227 4.320 0.000 0.000 0.218 101 A C 1.988 179.568 177.584 -0.007 0.000 1.169 101 A CA 1.413 53.447 52.037 -0.006 0.000 0.635 101 A CB -0.468 18.532 19.000 0.000 0.000 0.810 101 A HN 0.482 nan 8.150 nan 0.000 0.445 102 E N -0.438 119.765 120.200 0.005 0.000 2.216 102 E HA -0.075 4.276 4.350 0.000 0.000 0.192 102 E C 1.966 178.450 176.600 -0.193 0.000 0.988 102 E CA 1.255 57.623 56.400 -0.054 0.000 0.834 102 E CB -0.090 29.652 29.700 0.070 0.000 0.772 102 E HN 0.655 nan 8.360 nan 0.000 0.479 103 V N -1.245 118.632 119.914 -0.062 0.000 2.795 103 V HA 0.106 4.227 4.120 0.000 0.000 0.243 103 V C 1.045 177.174 176.094 0.058 0.000 1.069 103 V CA 0.041 62.343 62.300 0.004 0.000 1.089 103 V CB -0.394 31.599 31.823 0.283 0.000 0.756 103 V HN 0.005 nan 8.190 nan 0.000 0.471 104 L N 2.421 123.669 121.223 0.041 0.000 2.525 104 L HA 0.447 4.787 4.340 0.000 0.000 0.278 104 L C 1.583 178.562 176.870 0.182 0.000 1.218 104 L CA 1.286 56.183 54.840 0.095 0.000 0.878 104 L CB 0.110 42.157 42.059 -0.020 0.000 1.127 104 L HN 0.634 nan 8.230 nan 0.000 0.492 105 G N 2.203 111.162 108.800 0.264 0.000 2.179 105 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 105 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 105 G C 0.195 175.154 174.900 0.098 0.000 0.977 105 G CA -0.104 45.105 45.100 0.182 0.000 0.641 105 G HN 0.524 nan 8.290 nan 0.000 0.533 106 R N 0.236 120.802 120.500 0.109 0.000 2.720 106 R HA 0.573 4.913 4.340 0.000 0.000 0.272 106 R C 0.222 176.625 176.300 0.172 0.000 0.991 106 R CA -0.836 55.341 56.100 0.128 0.000 1.010 106 R CB 0.563 30.933 30.300 0.117 0.000 1.141 106 R HN 0.225 nan 8.270 nan 0.000 0.494 107 N N 0.778 119.573 118.700 0.159 0.000 2.530 107 N HA -0.047 4.693 4.740 0.000 0.000 0.273 107 N C 0.395 175.982 175.510 0.129 0.000 1.173 107 N CA 0.022 53.133 53.050 0.102 0.000 0.967 107 N CB 1.087 39.613 38.487 0.065 0.000 1.109 107 N HN 0.574 nan 8.380 nan 0.000 0.453 108 C N 3.852 123.141 119.300 -0.017 0.000 2.466 108 C HA -0.011 4.450 4.460 0.000 0.000 0.283 108 C C 2.429 177.190 174.990 -0.381 0.000 1.472 108 C CA 0.175 59.046 59.018 -0.245 0.000 1.765 108 C CB -1.541 26.085 27.740 -0.190 0.000 1.724 108 C HN 0.836 nan 8.230 nan 0.000 0.560 109 R N 0.715 121.131 120.500 -0.140 0.000 2.303 109 R HA -0.162 4.179 4.340 0.000 0.000 0.225 109 R C 1.759 178.021 176.300 -0.062 0.000 1.114 109 R CA 2.067 58.114 56.100 -0.088 0.000 1.007 109 R CB -1.108 29.191 30.300 -0.002 0.000 0.861 109 R HN 0.618 nan 8.270 nan 0.000 0.471 110 F N 0.314 120.280 119.950 0.025 0.000 2.333 110 F HA 0.058 4.586 4.527 0.001 0.000 0.300 110 F C 1.432 177.276 175.800 0.072 0.000 1.083 110 F CA 0.453 58.464 58.000 0.019 0.000 1.395 110 F CB -0.432 38.534 39.000 -0.057 0.000 1.056 110 F HN -0.088 nan 8.300 nan 0.000 0.529 111 L N 0.212 121.212 121.223 -0.371 0.000 2.551 111 L HA -0.074 4.266 4.340 0.000 0.000 0.228 111 L C 1.963 178.928 176.870 0.158 0.000 1.153 111 L CA 0.729 55.538 54.840 -0.052 0.000 0.851 111 L CB -0.739 41.202 42.059 -0.196 0.000 0.959 111 L HN 0.292 nan 8.230 nan 0.000 0.451 112 Q N -1.224 118.660 119.800 0.139 0.000 2.444 112 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 112 Q C 0.511 176.751 176.000 0.399 0.000 0.948 112 Q CA 0.074 56.019 55.803 0.236 0.000 0.946 112 Q CB 0.458 29.267 28.738 0.117 0.000 1.027 112 Q HN 0.203 nan 8.270 nan 0.000 0.513 113 S N -0.310 115.584 115.700 0.322 0.000 2.541 113 S HA 0.314 4.784 4.470 0.000 0.000 0.280 113 S C -2.239 172.308 174.600 -0.088 0.000 1.112 113 S CA -1.874 56.370 58.200 0.073 0.000 0.925 113 S CB 1.311 64.570 63.200 0.098 0.000 1.067 113 S HN -0.135 nan 8.310 nan 0.000 0.479 114 P HA -0.021 nan 4.420 nan 0.000 0.228 114 P C 0.208 177.482 177.300 -0.043 0.000 1.151 114 P CA 0.957 63.834 63.100 -0.370 0.000 0.770 114 P CB -0.135 31.170 31.700 -0.657 0.000 0.786 115 D N -1.977 118.421 120.400 -0.002 0.000 2.395 115 D HA 0.143 4.783 4.640 0.000 0.000 0.213 115 D C 1.361 177.744 176.300 0.137 0.000 1.110 115 D CA 0.012 54.049 54.000 0.061 0.000 0.835 115 D CB -0.971 39.847 40.800 0.031 0.000 0.965 115 D HN 0.126 nan 8.370 nan 0.000 0.505 116 G N 0.749 109.677 108.800 0.215 0.000 2.203 116 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 116 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 116 G C -0.004 175.003 174.900 0.178 0.000 1.012 116 G CA 0.605 45.872 45.100 0.278 0.000 0.749 116 G HN 0.405 nan 8.290 nan 0.000 0.512 117 M N 0.104 119.785 119.600 0.135 0.000 2.046 117 M HA 0.546 5.026 4.480 0.000 0.000 0.309 117 M C -0.692 175.663 176.300 0.092 0.000 0.935 117 M CA -0.599 54.758 55.300 0.095 0.000 0.915 117 M CB 2.412 35.048 32.600 0.060 0.000 1.474 117 M HN -0.094 nan 8.290 nan 0.000 0.415 118 V N 3.760 123.735 119.914 0.102 0.000 2.524 118 V HA 0.400 4.520 4.120 0.000 0.000 0.297 118 V C -0.256 175.875 176.094 0.062 0.000 1.035 118 V CA -0.996 61.351 62.300 0.079 0.000 0.867 118 V CB 1.935 33.815 31.823 0.095 0.000 1.004 118 V HN 0.643 nan 8.190 nan 0.000 0.426 119 K N 4.622 125.045 120.400 0.038 0.000 2.218 119 K HA 0.445 4.765 4.320 0.000 0.000 0.276 119 K C -2.575 174.039 176.600 0.024 0.000 1.022 119 K CA -2.162 54.142 56.287 0.029 0.000 0.946 119 K CB 1.364 33.875 32.500 0.018 0.000 1.000 119 K HN 0.307 nan 8.250 nan 0.000 0.468 120 P HA 0.012 nan 4.420 nan 0.000 0.265 120 P C -0.392 176.913 177.300 0.008 0.000 1.193 120 P CA 0.407 63.517 63.100 0.015 0.000 0.765 120 P CB 0.364 32.072 31.700 0.014 0.000 0.823 121 K N -0.996 119.407 120.400 0.004 0.000 3.547 121 K HA -0.155 4.165 4.320 0.000 0.000 0.309 121 K C 0.353 176.951 176.600 -0.003 0.000 1.324 121 K CA 1.136 57.423 56.287 -0.000 0.000 0.988 121 K CB -2.116 30.383 32.500 -0.001 0.000 1.261 121 K HN 0.687 nan 8.250 nan 0.000 0.444 122 S N 0.128 115.827 115.700 -0.001 0.000 2.593 122 S HA 0.281 4.751 4.470 0.000 0.000 0.269 122 S C 0.328 174.921 174.600 -0.013 0.000 1.334 122 S CA -0.512 57.684 58.200 -0.007 0.000 1.015 122 S CB 1.427 64.624 63.200 -0.005 0.000 0.912 122 S HN 0.118 nan 8.310 nan 0.000 0.541 123 T N 3.161 117.702 114.554 -0.022 0.000 2.739 123 T HA 0.325 4.676 4.350 0.000 0.000 0.298 123 T C 0.166 174.839 174.700 -0.044 0.000 0.929 123 T CA -0.441 61.642 62.100 -0.028 0.000 1.014 123 T CB -0.029 68.820 68.868 -0.031 0.000 0.914 123 T HN 0.477 nan 8.240 nan 0.000 0.509 124 R N 2.411 122.890 120.500 -0.035 0.000 2.640 124 R HA 0.124 4.464 4.340 0.000 0.000 0.270 124 R C 1.441 177.674 176.300 -0.111 0.000 1.024 124 R CA 0.324 56.395 56.100 -0.049 0.000 1.085 124 R CB 0.290 30.590 30.300 -0.000 0.000 0.963 124 R HN 0.583 nan 8.270 nan 0.000 0.426 125 K N 1.718 121.974 120.400 -0.240 0.000 2.202 125 K HA 0.005 4.325 4.320 0.000 0.000 0.201 125 K C 0.498 176.832 176.600 -0.444 0.000 1.051 125 K CA 1.042 57.058 56.287 -0.452 0.000 0.977 125 K CB 0.275 32.283 32.500 -0.821 0.000 0.792 125 K HN 0.465 nan 8.250 nan 0.000 0.469 126 Y N 0.112 120.458 120.300 0.075 0.000 2.507 126 Y HA 0.223 4.774 4.550 0.000 0.000 0.254 126 Y C 0.006 175.977 175.900 0.119 0.000 1.171 126 Y CA -0.567 57.617 58.100 0.141 0.000 1.238 126 Y CB 0.779 39.417 38.460 0.298 0.000 1.148 126 Y HN -0.310 nan 8.280 nan 0.000 0.525 127 V N 0.341 120.348 119.914 0.155 0.000 2.638 127 V HA 0.174 4.295 4.120 0.000 0.000 0.306 127 V C -0.720 175.397 176.094 0.038 0.000 1.052 127 V CA -1.534 60.820 62.300 0.089 0.000 0.885 127 V CB 2.112 33.983 31.823 0.079 0.000 0.999 127 V HN 0.036 nan 8.190 nan 0.000 0.424 128 D N 2.867 123.281 120.400 0.024 0.000 2.488 128 D HA 0.051 4.691 4.640 0.000 0.000 0.238 128 D C 1.188 177.490 176.300 0.005 0.000 1.138 128 D CA 0.647 54.653 54.000 0.011 0.000 0.873 128 D CB 1.395 42.199 40.800 0.007 0.000 1.183 128 D HN 0.462 nan 8.370 nan 0.000 0.458 129 S N 2.502 118.202 115.700 -0.000 0.000 2.383 129 S HA -0.142 4.328 4.470 0.000 0.000 0.227 129 S C 1.492 176.090 174.600 -0.003 0.000 1.026 129 S CA 0.969 59.167 58.200 -0.003 0.000 0.981 129 S CB -0.352 62.844 63.200 -0.007 0.000 0.818 129 S HN 0.599 nan 8.310 nan 0.000 0.472 130 N N 0.817 119.515 118.700 -0.002 0.000 2.166 130 N HA -0.068 4.672 4.740 0.000 0.000 0.186 130 N C 1.687 177.196 175.510 -0.001 0.000 1.019 130 N CA 1.603 54.651 53.050 -0.002 0.000 0.856 130 N CB -0.300 38.186 38.487 -0.001 0.000 0.993 130 N HN 0.264 nan 8.380 nan 0.000 0.426 131 T N 0.674 115.228 114.554 -0.000 0.000 2.737 131 T HA -0.005 4.345 4.350 0.000 0.000 0.265 131 T C 1.890 176.588 174.700 -0.003 0.000 1.038 131 T CA 0.755 62.855 62.100 0.001 0.000 1.144 131 T CB -0.217 68.651 68.868 0.001 0.000 0.866 131 T HN 0.175 nan 8.240 nan 0.000 0.434 132 I N 1.553 122.121 120.570 -0.003 0.000 2.226 132 I HA -0.180 3.990 4.170 0.000 0.000 0.245 132 I C 2.568 178.681 176.117 -0.008 0.000 1.100 132 I CA 1.140 62.437 61.300 -0.006 0.000 1.374 132 I CB -0.381 37.617 38.000 -0.003 0.000 1.057 132 I HN 0.223 nan 8.210 nan 0.000 0.413 133 N N 0.545 119.241 118.700 -0.006 0.000 2.166 133 N HA -0.165 4.576 4.740 0.000 0.000 0.186 133 N C 1.728 177.233 175.510 -0.009 0.000 1.019 133 N CA 1.859 54.904 53.050 -0.008 0.000 0.856 133 N CB -0.124 38.359 38.487 -0.006 0.000 0.993 133 N HN 0.138 nan 8.380 nan 0.000 0.426 134 T N 0.440 114.990 114.554 -0.006 0.000 2.720 134 T HA -0.116 4.235 4.350 0.000 0.000 0.268 134 T C 1.862 176.556 174.700 -0.011 0.000 1.037 134 T CA 1.407 63.503 62.100 -0.006 0.000 1.144 134 T CB -0.178 68.689 68.868 -0.001 0.000 0.864 134 T HN 0.288 nan 8.240 nan 0.000 0.444 135 M N 0.244 119.837 119.600 -0.012 0.000 2.132 135 M HA -0.033 4.447 4.480 0.000 0.000 0.263 135 M C 2.553 178.839 176.300 -0.023 0.000 1.065 135 M CA 1.357 56.647 55.300 -0.018 0.000 1.122 135 M CB -0.362 32.226 32.600 -0.019 0.000 1.365 135 M HN 0.096 nan 8.290 nan 0.000 0.411 136 R N 1.056 121.544 120.500 -0.020 0.000 2.073 136 R HA -0.145 4.195 4.340 0.000 0.000 0.234 136 R C 1.942 178.228 176.300 -0.023 0.000 1.134 136 R CA 1.547 57.634 56.100 -0.021 0.000 0.952 136 R CB -0.011 30.279 30.300 -0.015 0.000 0.850 136 R HN 0.296 nan 8.270 nan 0.000 0.433 137 K N -0.366 120.022 120.400 -0.020 0.000 2.217 137 K HA -0.025 4.295 4.320 0.000 0.000 0.202 137 K C 1.981 178.564 176.600 -0.028 0.000 1.051 137 K CA 0.972 57.246 56.287 -0.021 0.000 0.952 137 K CB 0.068 32.559 32.500 -0.015 0.000 0.736 137 K HN 0.225 nan 8.250 nan 0.000 0.453 138 A N 1.633 124.434 122.820 -0.031 0.000 1.897 138 A HA -0.078 4.243 4.320 0.000 0.000 0.215 138 A C 2.102 179.649 177.584 -0.061 0.000 1.181 138 A CA 0.942 52.954 52.037 -0.042 0.000 0.620 138 A CB -0.430 18.548 19.000 -0.036 0.000 0.821 138 A HN 0.115 nan 8.150 nan 0.000 0.443 139 I N 0.036 120.572 120.570 -0.057 0.000 2.179 139 I HA -0.239 3.931 4.170 0.000 0.000 0.242 139 I C 1.779 177.855 176.117 -0.068 0.000 1.088 139 I CA 1.513 62.772 61.300 -0.069 0.000 1.357 139 I CB -0.542 37.425 38.000 -0.054 0.000 1.051 139 I HN 0.210 nan 8.210 nan 0.000 0.409 140 D N 0.927 121.298 120.400 -0.049 0.000 2.182 140 D HA -0.146 4.494 4.640 0.000 0.000 0.201 140 D C 2.055 178.329 176.300 -0.043 0.000 0.986 140 D CA 1.214 55.191 54.000 -0.040 0.000 0.847 140 D CB -0.169 40.615 40.800 -0.028 0.000 0.942 140 D HN 0.323 nan 8.370 nan 0.000 0.467 141 R N 0.188 120.658 120.500 -0.050 0.000 2.334 141 R HA 0.131 4.471 4.340 0.000 0.000 0.220 141 R C -0.028 176.222 176.300 -0.084 0.000 0.917 141 R CA -0.163 55.908 56.100 -0.048 0.000 1.073 141 R CB 0.109 30.387 30.300 -0.036 0.000 1.056 141 R HN -0.032 nan 8.270 nan 0.000 0.506 142 N N 0.470 119.089 118.700 -0.135 0.000 2.727 142 N HA -0.182 4.558 4.740 0.000 0.000 0.249 142 N C -1.087 174.267 175.510 -0.260 0.000 1.048 142 N CA 1.237 54.121 53.050 -0.276 0.000 0.714 142 N CB -0.933 37.333 38.487 -0.367 0.000 0.959 142 N HN 0.370 nan 8.380 nan 0.000 0.544 143 A N 0.147 122.875 122.820 -0.154 0.000 2.330 143 A HA 0.511 4.831 4.320 0.000 0.000 0.327 143 A C 0.382 177.913 177.584 -0.089 0.000 1.155 143 A CA -0.664 51.310 52.037 -0.104 0.000 0.803 143 A CB 1.124 20.089 19.000 -0.058 0.000 1.208 143 A HN 0.240 nan 8.150 nan 0.000 0.477 144 E N 0.211 120.370 120.200 -0.068 0.000 2.418 144 E HA 0.350 4.700 4.350 0.000 0.000 0.261 144 E C -0.593 175.993 176.600 -0.024 0.000 1.070 144 E CA 0.050 56.426 56.400 -0.041 0.000 0.931 144 E CB 1.175 30.863 29.700 -0.019 0.000 0.954 144 E HN 0.419 nan 8.360 nan 0.000 0.439 145 V N 1.350 121.256 119.914 -0.014 0.000 3.120 145 V HA 0.271 4.391 4.120 0.000 0.000 0.303 145 V C -1.826 174.271 176.094 0.004 0.000 1.238 145 V CA -0.509 61.788 62.300 -0.004 0.000 1.008 145 V CB 2.276 34.093 31.823 -0.010 0.000 1.064 145 V HN 0.765 nan 8.190 nan 0.000 0.434 146 Q N 3.201 123.015 119.800 0.024 0.000 2.263 146 Q HA 0.762 5.102 4.340 0.000 0.000 0.266 146 Q C -1.712 174.347 176.000 0.099 0.000 1.002 146 Q CA -0.464 55.362 55.803 0.039 0.000 0.790 146 Q CB 2.190 30.961 28.738 0.055 0.000 1.272 146 Q HN 1.113 nan 8.270 nan 0.000 0.435 147 V N -0.162 119.819 119.914 0.112 0.000 3.182 147 V HA 0.687 4.807 4.120 0.000 0.000 0.308 147 V C -1.237 174.981 176.094 0.206 0.000 1.240 147 V CA -0.915 61.464 62.300 0.132 0.000 1.063 147 V CB 2.369 34.227 31.823 0.059 0.000 1.076 147 V HN 0.819 nan 8.190 nan 0.000 0.446 148 E N 0.394 120.676 120.200 0.138 0.000 2.185 148 E HA 0.666 5.016 4.350 0.000 0.000 0.261 148 E C -1.550 175.061 176.600 0.018 0.000 0.879 148 E CA -0.454 56.014 56.400 0.114 0.000 0.756 148 E CB 2.330 32.059 29.700 0.049 0.000 1.152 148 E HN 0.702 nan 8.360 nan 0.000 0.416 149 V N 3.677 123.576 119.914 -0.025 0.000 2.823 149 V HA 0.369 4.490 4.120 0.000 0.000 0.312 149 V C -0.664 175.304 176.094 -0.209 0.000 1.072 149 V CA -0.725 61.523 62.300 -0.087 0.000 0.937 149 V CB 2.118 33.899 31.823 -0.071 0.000 1.013 149 V HN 0.404 nan 8.190 nan 0.000 0.430 150 V N 7.064 126.846 119.914 -0.220 0.000 2.508 150 V HA 0.335 4.455 4.120 0.000 0.000 0.281 150 V C 0.408 176.180 176.094 -0.537 0.000 1.041 150 V CA 0.285 62.351 62.300 -0.391 0.000 1.016 150 V CB 0.384 32.052 31.823 -0.258 0.000 0.984 150 V HN 0.997 nan 8.190 nan 0.000 0.478 151 N N 3.030 121.151 118.700 -0.965 0.000 2.629 151 N HA 0.716 5.456 4.740 0.000 0.000 0.279 151 N C -1.649 173.222 175.510 -1.065 0.000 1.344 151 N CA -0.689 51.827 53.050 -0.890 0.000 0.789 151 N CB 2.314 40.199 38.487 -1.002 0.000 1.508 151 N HN 0.429 nan 8.380 nan 0.000 0.516 152 F N 0.695 120.646 119.950 0.000 0.000 2.565 152 F HA 0.441 4.968 4.527 0.000 0.000 0.313 152 F C 0.252 176.292 175.800 0.401 0.000 1.091 152 F CA -0.868 57.259 58.000 0.213 0.000 0.915 152 F CB 1.625 40.690 39.000 0.109 0.000 1.208 152 F HN 0.072 nan 8.300 nan 0.000 0.453 153 K N 1.122 121.800 120.400 0.462 0.000 2.117 153 K HA 0.209 4.530 4.320 0.000 0.000 0.240 153 K C 1.053 177.701 176.600 0.080 0.000 1.031 153 K CA -0.803 55.606 56.287 0.203 0.000 0.909 153 K CB 0.894 33.375 32.500 -0.031 0.000 1.097 153 K HN 0.610 nan 8.250 nan 0.000 0.492 154 K N 1.268 121.462 120.400 -0.343 0.000 2.152 154 K HA -0.180 4.140 4.320 0.000 0.000 0.206 154 K C 1.191 177.663 176.600 -0.213 0.000 1.048 154 K CA 1.942 57.856 56.287 -0.621 0.000 0.933 154 K CB -0.049 31.836 32.500 -1.025 0.000 0.721 154 K HN 0.558 nan 8.250 nan 0.000 0.447 155 N N -0.592 118.027 118.700 -0.135 0.000 2.398 155 N HA 0.012 4.752 4.740 0.000 0.000 0.188 155 N C 0.937 176.445 175.510 -0.004 0.000 1.122 155 N CA 0.996 54.007 53.050 -0.066 0.000 0.866 155 N CB 0.439 38.887 38.487 -0.065 0.000 0.970 155 N HN 0.353 nan 8.380 nan 0.000 0.462 156 G N -0.663 108.168 108.800 0.052 0.000 2.195 156 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 156 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 156 G C -0.212 174.811 174.900 0.206 0.000 0.984 156 G CA 0.170 45.332 45.100 0.104 0.000 0.633 156 G HN 0.615 nan 8.290 nan 0.000 0.525 157 Q N 1.009 120.900 119.800 0.151 0.000 2.274 157 Q HA 0.224 4.565 4.340 0.000 0.000 0.280 157 Q C 0.754 176.891 176.000 0.229 0.000 1.047 157 Q CA -0.144 55.744 55.803 0.142 0.000 0.907 157 Q CB 0.355 29.124 28.738 0.051 0.000 1.171 157 Q HN 0.567 nan 8.270 nan 0.000 0.381 158 R N 3.974 124.563 120.500 0.149 0.000 2.441 158 R HA 0.360 4.700 4.340 0.000 0.000 0.284 158 R C -1.013 175.281 176.300 -0.010 0.000 1.070 158 R CA -0.038 55.992 56.100 -0.117 0.000 1.047 158 R CB 0.398 30.615 30.300 -0.138 0.000 1.016 158 R HN 0.536 nan 8.270 nan 0.000 0.477 159 F N 0.254 120.006 119.950 -0.330 0.000 2.654 159 F HA 0.448 4.976 4.527 0.000 0.000 0.308 159 F C -1.767 173.911 175.800 -0.203 0.000 1.108 159 F CA -1.273 56.605 58.000 -0.204 0.000 0.957 159 F CB 1.126 40.035 39.000 -0.151 0.000 1.309 159 F HN 0.058 nan 8.300 nan 0.000 0.446 160 V N 2.955 122.811 119.914 -0.097 0.000 2.364 160 V HA 0.275 4.396 4.120 0.000 0.000 0.272 160 V C -0.461 175.624 176.094 -0.016 0.000 1.036 160 V CA -0.525 61.678 62.300 -0.161 0.000 0.880 160 V CB 0.903 32.685 31.823 -0.068 0.000 0.991 160 V HN 0.732 nan 8.190 nan 0.000 0.460 161 N N 4.765 123.373 118.700 -0.153 0.000 2.420 161 N HA 0.171 4.912 4.740 0.000 0.000 0.249 161 N C -0.790 174.823 175.510 0.172 0.000 1.033 161 N CA -0.390 52.700 53.050 0.067 0.000 0.944 161 N CB 0.691 39.136 38.487 -0.069 0.000 1.113 161 N HN 0.645 nan 8.380 nan 0.000 0.502 162 F N 5.449 125.434 119.950 0.059 0.000 2.405 162 F HA 0.290 4.817 4.527 0.001 0.000 0.358 162 F C -0.655 175.190 175.800 0.076 0.000 1.151 162 F CA -1.145 56.883 58.000 0.046 0.000 1.161 162 F CB 0.411 39.441 39.000 0.049 0.000 1.245 162 F HN 0.340 nan 8.300 nan 0.000 0.545 163 L N 6.489 127.732 121.223 0.034 0.000 2.307 163 L HA 0.532 4.872 4.340 0.000 0.000 0.284 163 L C -0.816 175.976 176.870 -0.130 0.000 1.023 163 L CA 0.119 54.922 54.840 -0.061 0.000 0.810 163 L CB 1.904 43.974 42.059 0.019 0.000 1.231 163 L HN 0.432 nan 8.230 nan 0.000 0.423 164 T N 6.297 120.795 114.554 -0.094 0.000 2.824 164 T HA 0.634 4.985 4.350 0.000 0.000 0.282 164 T C -0.479 174.285 174.700 0.106 0.000 0.993 164 T CA -0.364 61.718 62.100 -0.029 0.000 0.967 164 T CB 1.205 70.023 68.868 -0.083 0.000 0.960 164 T HN 0.554 nan 8.240 nan 0.000 0.441 165 M N 3.815 123.448 119.600 0.056 0.000 2.321 165 M HA 0.594 5.074 4.480 0.000 0.000 0.315 165 M C -1.095 175.231 176.300 0.043 0.000 1.052 165 M CA -0.630 54.693 55.300 0.038 0.000 0.936 165 M CB 2.080 34.666 32.600 -0.024 0.000 1.639 165 M HN 0.397 nan 8.290 nan 0.000 0.433 166 I N 4.423 125.033 120.570 0.066 0.000 2.499 166 I HA 0.448 4.618 4.170 0.000 0.000 0.288 166 I C -2.250 173.853 176.117 -0.022 0.000 1.048 166 I CA -2.044 59.283 61.300 0.045 0.000 1.062 166 I CB 2.469 40.560 38.000 0.151 0.000 1.238 166 I HN 0.387 nan 8.210 nan 0.000 0.426 167 P HA 0.138 nan 4.420 nan 0.000 0.271 167 P C -0.845 176.454 177.300 -0.002 0.000 1.216 167 P CA -0.058 62.901 63.100 -0.236 0.000 0.776 167 P CB 1.563 32.816 31.700 -0.746 0.000 0.881 168 V N 4.583 124.555 119.914 0.096 0.000 2.656 168 V HA 0.384 4.505 4.120 0.000 0.000 0.307 168 V C 0.585 176.770 176.094 0.152 0.000 1.051 168 V CA -0.845 61.521 62.300 0.109 0.000 0.893 168 V CB 2.072 33.798 31.823 -0.161 0.000 0.999 168 V HN 0.473 nan 8.190 nan 0.000 0.426 169 R N 2.439 122.987 120.500 0.081 0.000 2.349 169 R HA 0.459 4.799 4.340 0.000 0.000 0.299 169 R C -0.539 175.785 176.300 0.041 0.000 1.027 169 R CA -0.686 55.402 56.100 -0.020 0.000 0.958 169 R CB 1.167 31.392 30.300 -0.123 0.000 1.047 169 R HN 0.899 nan 8.270 nan 0.000 0.468 170 D N 1.406 121.832 120.400 0.044 0.000 2.475 170 D HA 0.005 4.645 4.640 0.000 0.000 0.286 170 D C 0.400 176.803 176.300 0.171 0.000 1.205 170 D CA -0.403 53.728 54.000 0.219 0.000 1.092 170 D CB 0.220 41.117 40.800 0.162 0.000 1.147 170 D HN 0.287 nan 8.370 nan 0.000 0.575 171 E N -1.274 119.026 120.200 0.166 0.000 2.338 171 E HA -0.057 4.294 4.350 0.000 0.000 0.197 171 E C 1.810 178.436 176.600 0.044 0.000 1.007 171 E CA 1.583 58.041 56.400 0.097 0.000 0.849 171 E CB -0.691 29.059 29.700 0.083 0.000 0.774 171 E HN 0.671 nan 8.360 nan 0.000 0.506 172 T N -3.889 110.679 114.554 0.024 0.000 3.067 172 T HA 0.178 4.528 4.350 0.000 0.000 0.261 172 T C 1.737 176.421 174.700 -0.026 0.000 1.110 172 T CA 0.663 62.759 62.100 -0.006 0.000 1.113 172 T CB 0.136 68.992 68.868 -0.020 0.000 0.917 172 T HN 0.265 nan 8.240 nan 0.000 0.499 173 G N 0.673 109.454 108.800 -0.033 0.000 2.194 173 G HA2 -0.197 3.764 3.960 0.000 0.000 0.236 173 G HA3 -0.197 3.764 3.960 0.000 0.000 0.236 173 G C -0.190 174.621 174.900 -0.148 0.000 0.987 173 G CA 0.051 45.108 45.100 -0.071 0.000 0.635 173 G HN 0.649 nan 8.290 nan 0.000 0.520 174 E N -0.427 119.692 120.200 -0.136 0.000 2.222 174 E HA 0.536 4.887 4.350 0.000 0.000 0.272 174 E C -0.529 175.968 176.600 -0.171 0.000 0.982 174 E CA -1.116 55.175 56.400 -0.183 0.000 0.842 174 E CB 0.924 30.566 29.700 -0.096 0.000 1.144 174 E HN 0.188 nan 8.360 nan 0.000 0.397 175 Y N 1.401 121.662 120.300 -0.065 0.000 2.721 175 Y HA -0.036 4.514 4.550 0.000 0.000 0.329 175 Y C 1.371 177.179 175.900 -0.153 0.000 1.211 175 Y CA 0.590 58.634 58.100 -0.093 0.000 1.512 175 Y CB 0.244 38.663 38.460 -0.068 0.000 1.249 175 Y HN 0.511 nan 8.280 nan 0.000 0.549 176 R N 1.259 121.714 120.500 -0.075 0.000 2.551 176 R HA 0.251 4.591 4.340 0.000 0.000 0.202 176 R C -1.236 174.774 176.300 -0.483 0.000 0.861 176 R CA 0.309 56.195 56.100 -0.357 0.000 1.018 176 R CB 0.180 30.117 30.300 -0.606 0.000 1.435 176 R HN 0.599 nan 8.270 nan 0.000 0.659 177 Y N -1.122 119.134 120.300 -0.073 0.000 2.659 177 Y HA 0.662 5.212 4.550 0.000 0.000 0.333 177 Y C -0.405 175.411 175.900 -0.140 0.000 1.064 177 Y CA -1.195 56.826 58.100 -0.131 0.000 1.141 177 Y CB 2.197 40.517 38.460 -0.232 0.000 1.316 177 Y HN -0.107 nan 8.280 nan 0.000 0.509 178 S N 1.630 117.356 115.700 0.043 0.000 2.594 178 S HA 0.533 5.003 4.470 0.000 0.000 0.296 178 S C -1.306 173.232 174.600 -0.103 0.000 1.124 178 S CA -0.704 57.466 58.200 -0.050 0.000 1.011 178 S CB 0.678 63.837 63.200 -0.068 0.000 1.016 178 S HN 0.665 nan 8.310 nan 0.000 0.485 179 M N 4.813 124.332 119.600 -0.134 0.000 2.238 179 M HA 0.645 5.125 4.480 0.000 0.000 0.350 179 M C 0.023 176.082 176.300 -0.401 0.000 1.138 179 M CA -0.327 54.801 55.300 -0.287 0.000 1.040 179 M CB 1.015 33.444 32.600 -0.286 0.000 1.639 179 M HN 0.768 nan 8.290 nan 0.000 0.451 180 G N 4.104 112.603 108.800 -0.502 0.000 2.415 180 G HA2 0.681 4.641 3.960 0.000 0.000 0.327 180 G HA3 0.681 4.641 3.960 0.000 0.000 0.327 180 G C -1.730 172.815 174.900 -0.592 0.000 1.182 180 G CA -0.447 44.415 45.100 -0.398 0.000 0.924 180 G HN 0.653 nan 8.290 nan 0.000 0.470 181 F N 0.593 120.517 119.950 -0.043 0.000 2.427 181 F HA 0.452 4.980 4.527 0.001 0.000 0.348 181 F C 0.147 175.936 175.800 -0.019 0.000 1.125 181 F CA -0.796 57.189 58.000 -0.025 0.000 0.989 181 F CB 2.501 41.464 39.000 -0.062 0.000 1.165 181 F HN 0.196 nan 8.300 nan 0.000 0.442 182 Q N 2.383 122.301 119.800 0.197 0.000 2.274 182 Q HA 0.628 4.969 4.340 0.000 0.000 0.260 182 Q C -1.004 175.108 176.000 0.188 0.000 0.974 182 Q CA -0.502 55.421 55.803 0.199 0.000 0.876 182 Q CB 2.315 31.235 28.738 0.304 0.000 1.297 182 Q HN 0.719 nan 8.270 nan 0.000 0.446 183 C N 2.155 121.569 119.300 0.191 0.000 2.551 183 C HA 0.535 4.996 4.460 0.000 0.000 0.332 183 C C -0.238 174.895 174.990 0.238 0.000 1.139 183 C CA -0.410 58.725 59.018 0.196 0.000 1.328 183 C CB 0.768 28.639 27.740 0.218 0.000 1.903 183 C HN 1.043 nan 8.230 nan 0.000 0.459 184 E N 0.000 120.299 120.200 0.165 0.000 2.725 184 E HA 0.000 4.350 4.350 0.000 0.000 0.291 184 E CA 0.000 56.512 56.400 0.187 0.000 0.976 184 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440