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 1n86_1_F DATA FIRST_RESID 97 DATA SEQUENCE EASILTHDSS IRYLQEIYNS NNQKIVNLKE KVAQLEAQCQ EPCKDTVQIH DATA SEQUENCE DITGKDcQDI ANKGAKQSGL YFIKPLKANQ QFLVYcEIDG SGNGWTVFQK DATA SEQUENCE RLDGSVDFKK NWIQYKEGFG HLSPTGTTEF WLGNEKIHLI STQSAIPYAL DATA SEQUENCE RVELEDWNGR TSTADYAMFK VGPEADKYRL TYAYFAGGDA GDAFDGFDFG DATA SEQUENCE DDPSDKFFTS HNGMQFSTWD NDNDKFEGNc AEQDGSGWWM NKcHAGHLNG DATA SEQUENCE VYYQGGTYSK ASTPNGYDNG IIWATWKTRW YSMKKTTMKI IPFNR 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.588 176.600 -0.020 0.000 1.382 97 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 97 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 98 A N 0.657 123.471 122.820 -0.011 0.000 2.235 98 A HA 0.218 4.538 4.320 -0.000 0.000 0.208 98 A C 1.077 178.660 177.584 -0.002 0.000 1.172 98 A CA 0.874 52.907 52.037 -0.006 0.000 0.786 98 A CB -0.367 18.631 19.000 -0.002 0.000 0.804 98 A HN 0.143 nan 8.150 nan 0.000 0.479 99 S N 0.586 116.284 115.700 -0.004 0.000 3.227 99 S HA 0.271 4.741 4.470 -0.000 0.000 0.249 99 S C 0.050 174.652 174.600 0.004 0.000 1.322 99 S CA 0.107 58.307 58.200 0.000 0.000 1.253 99 S CB -0.808 62.391 63.200 -0.002 0.000 1.076 99 S HN 0.448 nan 8.310 nan 0.000 0.471 100 I N 2.193 122.769 120.570 0.009 0.000 2.412 100 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 100 I C 0.102 176.248 176.117 0.050 0.000 1.063 100 I CA 0.032 61.347 61.300 0.026 0.000 1.193 100 I CB 0.718 38.725 38.000 0.012 0.000 1.370 100 I HN 0.301 nan 8.210 nan 0.000 0.479 101 L N 3.969 125.221 121.223 0.048 0.000 3.429 101 L HA 0.174 4.514 4.340 -0.000 0.000 0.311 101 L C 0.988 177.887 176.870 0.047 0.000 1.274 101 L CA 0.231 55.097 54.840 0.044 0.000 1.037 101 L CB 0.735 42.810 42.059 0.026 0.000 1.433 101 L HN 0.398 nan 8.230 nan 0.000 0.614 102 T N -3.009 111.585 114.554 0.067 0.000 3.001 102 T HA 0.021 4.371 4.350 -0.000 0.000 0.251 102 T C 1.376 176.147 174.700 0.118 0.000 1.040 102 T CA 0.361 62.501 62.100 0.066 0.000 0.985 102 T CB 0.254 69.153 68.868 0.052 0.000 1.011 102 T HN 0.201 nan 8.240 nan 0.000 0.509 103 H N 1.092 120.166 119.070 0.007 0.000 2.582 103 H HA 0.252 4.808 4.556 -0.000 0.000 0.269 103 H C 1.735 177.071 175.328 0.014 0.000 0.962 103 H CA 0.574 56.628 56.048 0.010 0.000 1.230 103 H CB 0.229 29.995 29.762 0.008 0.000 1.445 103 H HN 0.111 nan 8.280 nan 0.000 0.528 104 D N -0.882 119.549 120.400 0.052 0.000 2.349 104 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 104 D C 0.981 177.275 176.300 -0.009 0.000 1.029 104 D CA 0.312 54.310 54.000 -0.003 0.000 0.879 104 D CB 0.469 41.282 40.800 0.023 0.000 0.906 104 D HN 0.292 nan 8.370 nan 0.000 0.528 105 S N -0.910 114.791 115.700 0.000 0.000 2.501 105 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 105 S C 1.971 176.569 174.600 -0.002 0.000 0.997 105 S CA -0.007 58.192 58.200 -0.001 0.000 0.919 105 S CB 0.543 63.744 63.200 0.002 0.000 0.778 105 S HN 0.142 nan 8.310 nan 0.000 0.523 106 S N 1.906 117.594 115.700 -0.020 0.000 2.355 106 S HA 0.186 4.656 4.470 -0.000 0.000 0.216 106 S C 1.756 176.360 174.600 0.006 0.000 1.037 106 S CA 0.188 58.388 58.200 -0.001 0.000 0.955 106 S CB -0.426 62.739 63.200 -0.058 0.000 0.877 106 S HN 0.426 nan 8.310 nan 0.000 0.488 107 I N 2.132 122.648 120.570 -0.089 0.000 2.300 107 I HA -0.316 3.854 4.170 -0.000 0.000 0.252 107 I C 2.597 178.707 176.117 -0.012 0.000 1.119 107 I CA 1.345 62.598 61.300 -0.079 0.000 1.384 107 I CB -0.080 37.852 38.000 -0.113 0.000 1.062 107 I HN 0.217 nan 8.210 nan 0.000 0.426 108 R N -0.156 120.356 120.500 0.020 0.000 2.081 108 R HA -0.262 4.078 4.340 -0.000 0.000 0.235 108 R C 2.467 178.842 176.300 0.125 0.000 1.131 108 R CA 2.018 58.149 56.100 0.052 0.000 0.960 108 R CB -0.710 29.616 30.300 0.044 0.000 0.856 108 R HN 0.528 nan 8.270 nan 0.000 0.436 109 Y N 1.143 121.432 120.300 -0.020 0.000 2.128 109 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 109 Y C 2.067 177.971 175.900 0.007 0.000 1.154 109 Y CA 1.444 59.541 58.100 -0.005 0.000 1.149 109 Y CB -0.044 38.411 38.460 -0.009 0.000 0.976 109 Y HN 0.098 nan 8.280 nan 0.000 0.505 110 L N -0.058 121.155 121.223 -0.018 0.000 2.079 110 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 110 L C 2.302 179.144 176.870 -0.047 0.000 1.081 110 L CA 1.515 56.286 54.840 -0.115 0.000 0.752 110 L CB -0.651 41.353 42.059 -0.091 0.000 0.896 110 L HN 0.350 nan 8.230 nan 0.000 0.433 111 Q N -0.379 119.416 119.800 -0.008 0.000 2.297 111 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 111 Q C 1.879 177.947 176.000 0.114 0.000 0.962 111 Q CA 0.736 56.561 55.803 0.037 0.000 0.879 111 Q CB 0.112 28.856 28.738 0.010 0.000 0.947 111 Q HN 0.554 nan 8.270 nan 0.000 0.462 112 E N 1.023 121.275 120.200 0.085 0.000 1.993 112 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 112 E C 2.005 178.640 176.600 0.058 0.000 0.999 112 E CA 1.288 57.748 56.400 0.101 0.000 0.850 112 E CB -0.269 29.554 29.700 0.204 0.000 0.796 112 E HN 0.336 nan 8.360 nan 0.000 0.482 113 I N 0.746 121.301 120.570 -0.024 0.000 2.454 113 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 113 I C 2.219 178.321 176.117 -0.025 0.000 1.156 113 I CA 1.565 62.835 61.300 -0.050 0.000 1.433 113 I CB -1.446 36.465 38.000 -0.148 0.000 1.082 113 I HN 0.242 nan 8.210 nan 0.000 0.432 114 Y N 3.251 123.491 120.300 -0.100 0.000 2.070 114 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 114 Y C 2.227 178.100 175.900 -0.044 0.000 1.148 114 Y CA 2.652 60.709 58.100 -0.071 0.000 1.125 114 Y CB -1.001 37.419 38.460 -0.066 0.000 0.975 114 Y HN 0.273 nan 8.280 nan 0.000 0.492 115 N N -0.584 118.098 118.700 -0.030 0.000 2.520 115 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 115 N C 1.850 177.279 175.510 -0.135 0.000 1.068 115 N CA 0.783 53.752 53.050 -0.136 0.000 0.911 115 N CB -0.148 38.390 38.487 0.084 0.000 0.961 115 N HN 0.410 nan 8.380 nan 0.000 0.446 116 S N 0.360 116.004 115.700 -0.094 0.000 2.425 116 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 116 S C 1.618 176.153 174.600 -0.108 0.000 1.024 116 S CA 0.746 58.905 58.200 -0.069 0.000 0.951 116 S CB 0.021 63.202 63.200 -0.030 0.000 0.796 116 S HN 0.187 nan 8.310 nan 0.000 0.498 117 N N 2.755 121.358 118.700 -0.162 0.000 2.081 117 N HA 0.020 4.760 4.740 -0.000 0.000 0.191 117 N C 1.488 176.873 175.510 -0.209 0.000 1.053 117 N CA 1.142 54.091 53.050 -0.169 0.000 0.846 117 N CB -0.946 37.432 38.487 -0.181 0.000 1.032 117 N HN 0.406 nan 8.380 nan 0.000 0.431 118 N N 0.737 119.221 118.700 -0.360 0.000 2.661 118 N HA -0.191 4.549 4.740 -0.000 0.000 0.196 118 N C 1.170 176.567 175.510 -0.187 0.000 1.129 118 N CA 0.677 53.534 53.050 -0.322 0.000 0.938 118 N CB 0.177 38.348 38.487 -0.527 0.000 0.966 118 N HN 0.389 nan 8.380 nan 0.000 0.450 119 Q N 0.081 119.791 119.800 -0.150 0.000 2.525 119 Q HA 0.125 4.465 4.340 -0.000 0.000 0.203 119 Q C 1.637 177.594 176.000 -0.072 0.000 0.947 119 Q CA 0.450 56.198 55.803 -0.092 0.000 0.881 119 Q CB -0.015 28.679 28.738 -0.074 0.000 1.049 119 Q HN -0.142 nan 8.270 nan 0.000 0.600 120 K N 0.829 121.186 120.400 -0.071 0.000 2.127 120 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 120 K C 2.000 178.569 176.600 -0.052 0.000 1.047 120 K CA 1.432 57.687 56.287 -0.053 0.000 0.927 120 K CB -0.559 31.911 32.500 -0.051 0.000 0.716 120 K HN 0.374 nan 8.250 nan 0.000 0.450 121 I N 0.387 120.917 120.570 -0.067 0.000 2.034 121 I HA -0.311 3.859 4.170 -0.000 0.000 0.228 121 I C 2.264 178.354 176.117 -0.046 0.000 1.041 121 I CA 1.230 62.495 61.300 -0.057 0.000 1.321 121 I CB -0.730 37.227 38.000 -0.072 0.000 1.062 121 I HN -0.160 nan 8.210 nan 0.000 0.389 122 V N 1.323 121.207 119.914 -0.050 0.000 2.357 122 V HA -0.363 3.757 4.120 -0.000 0.000 0.257 122 V C 2.157 178.233 176.094 -0.031 0.000 1.082 122 V CA 2.172 64.450 62.300 -0.038 0.000 1.078 122 V CB -1.204 30.595 31.823 -0.040 0.000 0.663 122 V HN 0.469 nan 8.190 nan 0.000 0.455 123 N N -0.124 118.557 118.700 -0.033 0.000 2.084 123 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 123 N C 1.858 177.355 175.510 -0.022 0.000 1.030 123 N CA 1.697 54.732 53.050 -0.026 0.000 0.849 123 N CB -0.347 38.124 38.487 -0.026 0.000 1.012 123 N HN 0.509 nan 8.380 nan 0.000 0.423 124 L N 1.740 122.948 121.223 -0.025 0.000 1.989 124 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 124 L C 2.164 179.023 176.870 -0.018 0.000 1.071 124 L CA 1.572 56.400 54.840 -0.021 0.000 0.749 124 L CB -0.236 41.809 42.059 -0.023 0.000 0.890 124 L HN 0.128 nan 8.230 nan 0.000 0.431 125 K N -0.311 120.077 120.400 -0.020 0.000 2.107 125 K HA -0.339 3.981 4.320 -0.000 0.000 0.211 125 K C 1.944 178.536 176.600 -0.014 0.000 1.049 125 K CA 2.359 58.636 56.287 -0.017 0.000 0.927 125 K CB -0.287 32.202 32.500 -0.018 0.000 0.714 125 K HN 0.472 nan 8.250 nan 0.000 0.452 126 E N 1.056 121.247 120.200 -0.015 0.000 2.058 126 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 126 E C 1.852 178.445 176.600 -0.011 0.000 0.997 126 E CA 1.559 57.952 56.400 -0.012 0.000 0.801 126 E CB 0.152 29.844 29.700 -0.013 0.000 0.746 126 E HN 0.197 nan 8.360 nan 0.000 0.450 127 K N -0.157 120.236 120.400 -0.012 0.000 2.026 127 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 127 K C 2.176 178.770 176.600 -0.009 0.000 1.048 127 K CA 1.336 57.617 56.287 -0.010 0.000 0.929 127 K CB -0.141 32.353 32.500 -0.011 0.000 0.713 127 K HN 0.025 nan 8.250 nan 0.000 0.439 128 V N 1.597 121.505 119.914 -0.010 0.000 2.250 128 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 128 V C 2.355 178.444 176.094 -0.008 0.000 1.060 128 V CA 2.166 64.460 62.300 -0.009 0.000 1.030 128 V CB -0.844 30.974 31.823 -0.010 0.000 0.643 128 V HN 0.435 nan 8.190 nan 0.000 0.445 129 A N -1.071 121.743 122.820 -0.009 0.000 1.869 129 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 129 A C 2.209 179.789 177.584 -0.007 0.000 1.203 129 A CA 2.331 54.363 52.037 -0.008 0.000 0.638 129 A CB -0.744 18.251 19.000 -0.008 0.000 0.831 129 A HN 0.518 nan 8.150 nan 0.000 0.450 130 Q N -1.107 118.689 119.800 -0.007 0.000 2.234 130 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 130 Q C 2.019 178.015 176.000 -0.007 0.000 0.980 130 Q CA 1.504 57.303 55.803 -0.007 0.000 0.869 130 Q CB -0.399 28.335 28.738 -0.007 0.000 0.912 130 Q HN 0.596 nan 8.270 nan 0.000 0.436 131 L N 1.016 122.234 121.223 -0.007 0.000 1.988 131 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 131 L C 2.291 179.158 176.870 -0.006 0.000 1.071 131 L CA 2.169 57.005 54.840 -0.007 0.000 0.744 131 L CB -0.776 41.279 42.059 -0.007 0.000 0.893 131 L HN 0.212 nan 8.230 nan 0.000 0.433 132 E N -0.546 119.651 120.200 -0.006 0.000 2.108 132 E HA -0.342 4.008 4.350 -0.000 0.000 0.203 132 E C 2.057 178.654 176.600 -0.005 0.000 1.022 132 E CA 1.566 57.963 56.400 -0.005 0.000 0.823 132 E CB -0.269 29.428 29.700 -0.005 0.000 0.744 132 E HN 0.623 nan 8.360 nan 0.000 0.456 133 A N 1.150 123.967 122.820 -0.006 0.000 1.927 133 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 133 A C 1.864 179.445 177.584 -0.006 0.000 1.185 133 A CA 2.064 54.098 52.037 -0.006 0.000 0.639 133 A CB -0.622 18.375 19.000 -0.006 0.000 0.820 133 A HN 0.577 nan 8.150 nan 0.000 0.451 134 Q N -2.080 117.717 119.800 -0.006 0.000 2.375 134 Q HA 0.411 4.751 4.340 -0.000 0.000 0.316 134 Q C -0.507 175.489 176.000 -0.006 0.000 0.927 134 Q CA -0.133 55.666 55.803 -0.006 0.000 1.029 134 Q CB -0.296 28.438 28.738 -0.006 0.000 1.202 134 Q HN 0.352 nan 8.270 nan 0.000 0.431 135 C N 0.947 120.244 119.300 -0.006 0.000 3.359 135 C HA 0.262 4.722 4.460 -0.000 0.000 0.279 135 C C 0.435 175.422 174.990 -0.005 0.000 2.476 135 C CA -0.364 58.651 59.018 -0.005 0.000 1.566 135 C CB 0.281 28.018 27.740 -0.005 0.000 3.185 135 C HN 0.559 nan 8.230 nan 0.000 0.435 136 Q N 0.363 120.160 119.800 -0.005 0.000 2.139 136 Q HA 0.217 4.557 4.340 -0.000 0.000 0.219 136 Q C -0.168 175.829 176.000 -0.005 0.000 0.805 136 Q CA 0.311 56.111 55.803 -0.005 0.000 1.024 136 Q CB 1.183 29.919 28.738 -0.005 0.000 1.163 136 Q HN 0.593 nan 8.270 nan 0.000 0.485 137 E N 2.660 122.856 120.200 -0.006 0.000 2.166 137 E HA 0.371 4.721 4.350 -0.000 0.000 0.275 137 E C -1.912 174.684 176.600 -0.006 0.000 0.941 137 E CA -1.705 54.691 56.400 -0.006 0.000 0.784 137 E CB 1.641 31.336 29.700 -0.008 0.000 1.115 137 E HN 0.077 nan 8.360 nan 0.000 0.399 138 P HA 0.170 nan 4.420 nan 0.000 0.272 138 P C -0.092 177.204 177.300 -0.007 0.000 1.240 138 P CA -0.416 62.681 63.100 -0.005 0.000 0.791 138 P CB 0.596 32.293 31.700 -0.004 0.000 0.978 139 C N 1.117 120.413 119.300 -0.006 0.000 2.665 139 C HA 0.063 4.523 4.460 -0.000 0.000 0.416 139 C C 1.082 176.066 174.990 -0.010 0.000 1.305 139 C CA -0.021 58.992 59.018 -0.008 0.000 1.903 139 C CB -1.152 26.583 27.740 -0.007 0.000 2.704 139 C HN 0.495 nan 8.230 nan 0.000 0.629 140 K N 2.328 122.721 120.400 -0.012 0.000 2.316 140 K HA 0.161 4.481 4.320 -0.000 0.000 0.289 140 K C -0.233 176.358 176.600 -0.015 0.000 1.070 140 K CA 0.319 56.597 56.287 -0.015 0.000 0.928 140 K CB 0.114 32.605 32.500 -0.016 0.000 1.039 140 K HN 0.625 nan 8.250 nan 0.000 0.480 141 D N 2.445 122.834 120.400 -0.017 0.000 2.249 141 D HA 0.037 4.677 4.640 -0.000 0.000 0.246 141 D C 0.605 176.892 176.300 -0.023 0.000 1.114 141 D CA -0.076 53.914 54.000 -0.017 0.000 0.854 141 D CB 1.420 42.212 40.800 -0.015 0.000 1.132 141 D HN 0.699 nan 8.370 nan 0.000 0.461 142 T N -0.072 114.470 114.554 -0.020 0.000 2.915 142 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 142 T C 1.263 175.948 174.700 -0.024 0.000 1.071 142 T CA 0.586 62.673 62.100 -0.021 0.000 1.132 142 T CB -0.419 68.440 68.868 -0.015 0.000 0.878 142 T HN 0.248 nan 8.240 nan 0.000 0.479 143 V N 0.062 119.963 119.914 -0.023 0.000 2.555 143 V HA 0.571 4.691 4.120 -0.000 0.000 0.286 143 V C -0.596 175.470 176.094 -0.047 0.000 1.044 143 V CA -0.863 61.422 62.300 -0.025 0.000 1.026 143 V CB 0.515 32.328 31.823 -0.017 0.000 0.981 143 V HN 0.503 nan 8.190 nan 0.000 0.480 144 Q N 3.722 123.479 119.800 -0.071 0.000 2.553 144 Q HA 0.678 5.018 4.340 -0.000 0.000 0.293 144 Q C -1.435 174.465 176.000 -0.166 0.000 1.038 144 Q CA -0.909 54.822 55.803 -0.121 0.000 0.777 144 Q CB 3.162 31.806 28.738 -0.157 0.000 1.487 144 Q HN 0.832 nan 8.270 nan 0.000 0.426 145 I N 1.765 122.211 120.570 -0.206 0.000 2.411 145 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 145 I C -0.859 175.072 176.117 -0.310 0.000 1.012 145 I CA -0.789 60.365 61.300 -0.245 0.000 1.119 145 I CB 1.066 38.910 38.000 -0.260 0.000 1.261 145 I HN 0.553 nan 8.210 nan 0.000 0.448 146 H N 3.745 122.503 119.070 -0.520 0.000 3.038 146 H HA -0.041 4.515 4.556 0.000 0.000 0.338 146 H C 0.332 175.446 175.328 -0.357 0.000 1.041 146 H CA 0.413 56.137 56.048 -0.540 0.000 1.394 146 H CB 0.448 29.583 29.762 -1.045 0.000 1.357 146 H HN 0.550 nan 8.280 nan 0.000 0.600 147 D N 1.623 121.963 120.400 -0.101 0.000 2.178 147 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 147 D C 0.405 176.723 176.300 0.031 0.000 0.974 147 D CA 0.614 54.602 54.000 -0.020 0.000 0.841 147 D CB 0.096 40.888 40.800 -0.014 0.000 0.953 147 D HN 0.455 nan 8.370 nan 0.000 0.478 148 I N 1.072 121.671 120.570 0.048 0.000 2.813 148 I HA -0.008 4.162 4.170 -0.000 0.000 0.287 148 I C 0.519 176.730 176.117 0.157 0.000 1.196 148 I CA 0.517 61.883 61.300 0.109 0.000 1.421 148 I CB 0.648 38.743 38.000 0.158 0.000 1.365 148 I HN -0.031 nan 8.210 nan 0.000 0.591 149 T N 2.615 117.243 114.554 0.123 0.000 2.831 149 T HA 0.837 5.187 4.350 -0.000 0.000 0.287 149 T C -0.079 174.663 174.700 0.070 0.000 1.070 149 T CA -0.587 61.585 62.100 0.119 0.000 1.010 149 T CB 2.127 71.050 68.868 0.091 0.000 1.264 149 T HN 0.990 nan 8.240 nan 0.000 0.532 150 G N -0.173 108.652 108.800 0.043 0.000 2.315 150 G HA2 0.311 4.271 3.960 -0.000 0.000 0.294 150 G HA3 0.311 4.271 3.960 -0.000 0.000 0.294 150 G C -0.224 174.675 174.900 -0.001 0.000 1.300 150 G CA -0.667 44.442 45.100 0.014 0.000 0.843 150 G HN 0.538 nan 8.290 nan 0.000 0.527 151 K N -0.422 119.982 120.400 0.006 0.000 2.007 151 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 151 K C 0.592 177.209 176.600 0.028 0.000 1.047 151 K CA 1.968 58.269 56.287 0.024 0.000 0.937 151 K CB -0.103 32.424 32.500 0.045 0.000 0.718 151 K HN 0.702 nan 8.250 nan 0.000 0.438 152 D N -2.570 117.849 120.400 0.031 0.000 2.592 152 D HA 0.158 4.798 4.640 -0.000 0.000 0.263 152 D C 0.351 176.630 176.300 -0.036 0.000 1.132 152 D CA -0.815 53.213 54.000 0.047 0.000 0.996 152 D CB 0.682 41.604 40.800 0.203 0.000 1.442 152 D HN -0.170 nan 8.370 nan 0.000 0.486 153 c N -0.755 117.807 118.600 -0.063 0.000 2.413 153 c HA -0.117 4.453 4.570 -0.000 0.000 0.277 153 c C 2.414 176.390 174.090 -0.190 0.000 1.265 153 c CA 1.350 57.572 56.329 -0.179 0.000 1.752 153 c CB -1.017 41.380 42.510 -0.187 0.000 1.998 153 c HN 0.754 nan 8.230 nan 0.000 0.489 154 Q N 1.597 121.313 119.800 -0.140 0.000 2.050 154 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 154 Q C 1.629 177.548 176.000 -0.134 0.000 0.980 154 Q CA 2.358 58.059 55.803 -0.170 0.000 0.840 154 Q CB -0.704 27.923 28.738 -0.186 0.000 0.898 154 Q HN 0.656 nan 8.270 nan 0.000 0.424 155 D N -0.573 119.770 120.400 -0.094 0.000 2.133 155 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 155 D C 1.744 178.002 176.300 -0.069 0.000 1.001 155 D CA 1.782 55.741 54.000 -0.069 0.000 0.844 155 D CB -0.247 40.531 40.800 -0.037 0.000 0.944 155 D HN 0.441 nan 8.370 nan 0.000 0.447 156 I N 0.243 120.760 120.570 -0.088 0.000 2.179 156 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 156 I C 2.519 178.578 176.117 -0.097 0.000 1.088 156 I CA 1.067 62.319 61.300 -0.080 0.000 1.357 156 I CB -0.463 37.446 38.000 -0.151 0.000 1.051 156 I HN 0.070 nan 8.210 nan 0.000 0.409 157 A N 1.356 124.082 122.820 -0.157 0.000 1.873 157 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 157 A C 2.063 179.595 177.584 -0.087 0.000 1.193 157 A CA 2.292 54.246 52.037 -0.137 0.000 0.629 157 A CB -0.927 17.975 19.000 -0.163 0.000 0.826 157 A HN 0.476 nan 8.150 nan 0.000 0.447 158 N N 0.168 118.815 118.700 -0.087 0.000 2.061 158 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 158 N C 1.412 176.897 175.510 -0.041 0.000 1.030 158 N CA 1.659 54.670 53.050 -0.066 0.000 0.856 158 N CB -0.440 38.006 38.487 -0.069 0.000 1.023 158 N HN 0.573 nan 8.380 nan 0.000 0.424 159 K N 0.015 120.397 120.400 -0.030 0.000 2.585 159 K HA -0.031 4.289 4.320 -0.000 0.000 0.194 159 K C 0.972 177.573 176.600 0.002 0.000 1.037 159 K CA 0.653 56.935 56.287 -0.008 0.000 0.964 159 K CB 0.021 32.526 32.500 0.007 0.000 0.787 159 K HN 0.418 nan 8.250 nan 0.000 0.488 160 G N 0.129 108.926 108.800 -0.005 0.000 2.211 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.201 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.201 160 G C 0.188 175.102 174.900 0.023 0.000 0.997 160 G CA -0.186 44.917 45.100 0.005 0.000 0.652 160 G HN 0.433 nan 8.290 nan 0.000 0.500 161 A N -0.155 122.688 122.820 0.037 0.000 2.483 161 A HA 0.709 5.029 4.320 -0.000 0.000 0.238 161 A C 1.041 178.636 177.584 0.017 0.000 1.070 161 A CA 1.646 53.732 52.037 0.081 0.000 0.770 161 A CB 0.651 19.736 19.000 0.142 0.000 1.008 161 A HN 0.398 nan 8.150 nan 0.000 0.497 162 K N -0.449 119.976 120.400 0.043 0.000 2.511 162 K HA 0.127 4.447 4.320 -0.000 0.000 0.206 162 K C 0.173 176.775 176.600 0.004 0.000 1.333 162 K CA 0.560 56.853 56.287 0.009 0.000 0.957 162 K CB 0.473 32.988 32.500 0.024 0.000 1.172 162 K HN 0.837 nan 8.250 nan 0.000 0.547 163 Q N 0.761 120.586 119.800 0.042 0.000 2.256 163 Q HA 0.343 4.683 4.340 -0.000 0.000 0.254 163 Q C -0.853 175.111 176.000 -0.059 0.000 0.916 163 Q CA -0.418 55.408 55.803 0.038 0.000 0.932 163 Q CB 1.882 30.719 28.738 0.164 0.000 1.207 163 Q HN -0.037 nan 8.270 nan 0.000 0.426 164 S N 1.291 116.956 115.700 -0.059 0.000 2.510 164 S HA 0.586 5.056 4.470 -0.000 0.000 0.279 164 S C 0.198 174.763 174.600 -0.058 0.000 1.284 164 S CA -0.021 58.080 58.200 -0.166 0.000 1.059 164 S CB 0.780 63.925 63.200 -0.091 0.000 0.901 164 S HN 0.814 nan 8.310 nan 0.000 0.491 165 G N 1.774 110.485 108.800 -0.149 0.000 2.450 165 G HA2 0.381 4.341 3.960 -0.000 0.000 0.273 165 G HA3 0.381 4.341 3.960 -0.000 0.000 0.273 165 G C -1.751 173.296 174.900 0.245 0.000 1.221 165 G CA -0.979 44.228 45.100 0.178 0.000 0.900 165 G HN 0.569 nan 8.290 nan 0.000 0.483 166 L N 0.809 122.205 121.223 0.287 0.000 2.292 166 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 166 L C -0.891 176.034 176.870 0.092 0.000 1.065 166 L CA -0.535 54.406 54.840 0.168 0.000 0.806 166 L CB 0.910 42.979 42.059 0.017 0.000 1.175 166 L HN 0.477 nan 8.230 nan 0.000 0.431 167 Y N 1.767 121.928 120.300 -0.233 0.000 2.638 167 Y HA 0.519 5.069 4.550 0.000 0.000 0.339 167 Y C -0.663 175.042 175.900 -0.326 0.000 1.084 167 Y CA -1.060 56.895 58.100 -0.242 0.000 1.068 167 Y CB 1.651 40.007 38.460 -0.172 0.000 1.294 167 Y HN 0.184 nan 8.280 nan 0.000 0.480 168 F N 2.869 122.866 119.950 0.079 0.000 2.426 168 F HA 0.565 5.092 4.527 -0.000 0.000 0.348 168 F C -0.040 175.704 175.800 -0.093 0.000 1.124 168 F CA -1.416 56.560 58.000 -0.039 0.000 1.008 168 F CB 0.958 39.943 39.000 -0.026 0.000 1.139 168 F HN 0.248 nan 8.300 nan 0.000 0.452 169 I N 0.602 121.142 120.570 -0.050 0.000 2.562 169 I HA 0.612 4.782 4.170 -0.000 0.000 0.301 169 I C -0.793 175.192 176.117 -0.220 0.000 1.003 169 I CA -0.867 60.331 61.300 -0.169 0.000 1.127 169 I CB 2.159 39.982 38.000 -0.296 0.000 1.304 169 I HN 0.491 nan 8.210 nan 0.000 0.446 170 K N 5.978 126.330 120.400 -0.081 0.000 2.646 170 K HA 0.523 4.843 4.320 -0.000 0.000 0.210 170 K C -2.711 173.908 176.600 0.032 0.000 1.020 170 K CA -1.639 54.644 56.287 -0.006 0.000 1.040 170 K CB 1.315 33.819 32.500 0.007 0.000 1.253 170 K HN 0.410 nan 8.250 nan 0.000 0.532 171 P HA -0.066 nan 4.420 nan 0.000 0.269 171 P C 0.784 178.133 177.300 0.081 0.000 1.215 171 P CA -0.504 62.655 63.100 0.098 0.000 0.780 171 P CB 0.635 32.434 31.700 0.165 0.000 0.898 172 L N 4.185 125.446 121.223 0.063 0.000 2.021 172 L HA -0.247 4.093 4.340 -0.000 0.000 0.244 172 L C 1.128 178.025 176.870 0.045 0.000 1.094 172 L CA 1.982 56.851 54.840 0.047 0.000 0.842 172 L CB -1.376 40.708 42.059 0.042 0.000 0.921 172 L HN 0.301 nan 8.230 nan 0.000 0.435 173 K N 0.702 121.123 120.400 0.035 0.000 2.942 173 K HA 0.189 4.509 4.320 -0.000 0.000 0.249 173 K C -0.083 176.542 176.600 0.042 0.000 0.911 173 K CA 0.229 56.536 56.287 0.033 0.000 1.100 173 K CB -0.903 31.610 32.500 0.022 0.000 0.952 173 K HN 0.480 nan 8.250 nan 0.000 0.467 174 A N 0.618 123.474 122.820 0.061 0.000 2.356 174 A HA 0.371 4.691 4.320 -0.000 0.000 0.323 174 A C 0.139 177.768 177.584 0.075 0.000 1.119 174 A CA -0.992 51.093 52.037 0.080 0.000 0.790 174 A CB 0.828 19.914 19.000 0.144 0.000 1.273 174 A HN 0.079 nan 8.150 nan 0.000 0.452 175 N N 0.566 119.307 118.700 0.067 0.000 2.118 175 N HA -0.028 4.712 4.740 -0.000 0.000 0.199 175 N C 0.481 176.029 175.510 0.063 0.000 1.050 175 N CA 0.181 53.262 53.050 0.053 0.000 1.009 175 N CB -0.603 37.908 38.487 0.040 0.000 1.219 175 N HN 0.817 nan 8.380 nan 0.000 0.519 176 Q N 2.651 122.486 119.800 0.059 0.000 2.263 176 Q HA -0.036 4.304 4.340 -0.000 0.000 0.270 176 Q C -0.245 175.836 176.000 0.135 0.000 1.104 176 Q CA -0.231 55.606 55.803 0.057 0.000 0.909 176 Q CB 0.294 29.056 28.738 0.039 0.000 1.214 176 Q HN 0.281 nan 8.270 nan 0.000 0.400 177 Q N 2.863 122.715 119.800 0.087 0.000 2.414 177 Q HA 0.110 4.450 4.340 -0.000 0.000 0.288 177 Q C -0.943 175.200 176.000 0.237 0.000 1.086 177 Q CA 0.223 56.097 55.803 0.119 0.000 0.943 177 Q CB 0.160 28.858 28.738 -0.068 0.000 1.282 177 Q HN 0.448 nan 8.270 nan 0.000 0.438 178 F N -0.738 119.280 119.950 0.114 0.000 2.603 178 F HA 0.625 5.152 4.527 -0.000 0.000 0.317 178 F C -1.364 174.680 175.800 0.406 0.000 1.066 178 F CA -2.028 56.097 58.000 0.208 0.000 0.941 178 F CB 0.550 39.617 39.000 0.112 0.000 1.291 178 F HN 0.534 nan 8.300 nan 0.000 0.472 179 L N 3.081 124.602 121.223 0.498 0.000 2.418 179 L HA 0.801 5.141 4.340 -0.000 0.000 0.265 179 L C -0.360 176.538 176.870 0.046 0.000 1.143 179 L CA -0.318 54.595 54.840 0.121 0.000 0.809 179 L CB 1.372 43.403 42.059 -0.046 0.000 1.124 179 L HN 0.908 nan 8.230 nan 0.000 0.456 180 V N 1.625 121.500 119.914 -0.065 0.000 3.226 180 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 180 V C -1.752 174.339 176.094 -0.005 0.000 1.336 180 V CA -1.007 61.279 62.300 -0.024 0.000 1.066 180 V CB 1.392 33.202 31.823 -0.022 0.000 1.087 180 V HN 0.759 nan 8.190 nan 0.000 0.451 181 Y N 1.307 121.543 120.300 -0.108 0.000 2.369 181 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 181 Y C -0.062 175.815 175.900 -0.039 0.000 0.961 181 Y CA -0.913 57.144 58.100 -0.073 0.000 1.186 181 Y CB 0.739 39.138 38.460 -0.101 0.000 1.139 181 Y HN 0.994 nan 8.280 nan 0.000 0.494 182 c N 5.168 123.344 118.600 -0.706 0.000 2.398 182 c HA 0.432 5.002 4.570 -0.000 0.000 0.364 182 c C -0.035 173.504 174.090 -0.918 0.000 1.219 182 c CA -0.620 55.288 56.329 -0.703 0.000 2.312 182 c CB 0.717 42.741 42.510 -0.809 0.000 2.428 182 c HN 0.852 nan 8.230 nan 0.000 0.564 183 E N 2.111 122.040 120.200 -0.452 0.000 2.220 183 E HA 0.578 4.928 4.350 -0.000 0.000 0.256 183 E C -1.479 175.075 176.600 -0.077 0.000 0.881 183 E CA -0.228 56.031 56.400 -0.235 0.000 0.766 183 E CB 0.710 30.407 29.700 -0.005 0.000 1.187 183 E HN 0.641 nan 8.360 nan 0.000 0.419 184 I N 4.169 124.673 120.570 -0.111 0.000 2.406 184 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 184 I C -0.326 175.781 176.117 -0.016 0.000 0.999 184 I CA -1.081 60.173 61.300 -0.077 0.000 1.124 184 I CB 1.494 39.406 38.000 -0.147 0.000 1.289 184 I HN 0.532 nan 8.210 nan 0.000 0.441 185 D N 4.146 124.556 120.400 0.017 0.000 2.340 185 D HA 0.249 4.889 4.640 -0.000 0.000 0.251 185 D C 1.317 177.614 176.300 -0.005 0.000 1.080 185 D CA -0.653 53.360 54.000 0.022 0.000 0.971 185 D CB 1.149 41.984 40.800 0.058 0.000 1.137 185 D HN 0.563 nan 8.370 nan 0.000 0.475 186 G N -0.321 108.478 108.800 -0.002 0.000 2.469 186 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 186 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 186 G C 1.322 176.211 174.900 -0.018 0.000 1.136 186 G CA 0.986 46.080 45.100 -0.009 0.000 0.759 186 G HN 0.483 nan 8.290 nan 0.000 0.562 187 S N 0.012 115.701 115.700 -0.017 0.000 2.419 187 S HA 0.199 4.669 4.470 -0.000 0.000 0.233 187 S C 1.858 176.430 174.600 -0.046 0.000 1.016 187 S CA 1.266 59.449 58.200 -0.029 0.000 0.974 187 S CB -0.203 62.982 63.200 -0.026 0.000 0.786 187 S HN 1.523 nan 8.310 nan 0.000 0.492 188 G N 1.490 110.259 108.800 -0.051 0.000 2.135 188 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.183 188 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.183 188 G C -0.460 174.373 174.900 -0.111 0.000 1.004 188 G CA -0.550 44.506 45.100 -0.073 0.000 0.677 188 G HN 0.522 nan 8.290 nan 0.000 0.512 189 N N 0.234 118.864 118.700 -0.118 0.000 2.479 189 N HA 0.524 5.264 4.740 -0.000 0.000 0.285 189 N C 0.491 175.858 175.510 -0.238 0.000 1.075 189 N CA 0.142 53.063 53.050 -0.215 0.000 0.967 189 N CB 1.266 39.614 38.487 -0.233 0.000 1.137 189 N HN 0.317 nan 8.380 nan 0.000 0.472 190 G N 2.032 110.639 108.800 -0.322 0.000 2.800 190 G HA2 0.202 4.162 3.960 -0.000 0.000 0.340 190 G HA3 0.202 4.162 3.960 -0.000 0.000 0.340 190 G C -1.013 173.719 174.900 -0.280 0.000 1.089 190 G CA -0.543 44.394 45.100 -0.272 0.000 1.144 190 G HN 0.548 nan 8.290 nan 0.000 0.461 191 W N 1.457 122.672 121.300 -0.141 0.000 2.266 191 W HA 0.444 5.104 4.660 -0.000 0.000 0.317 191 W C 0.801 177.244 176.519 -0.126 0.000 1.310 191 W CA -0.222 57.060 57.345 -0.104 0.000 1.207 191 W CB 1.712 31.110 29.460 -0.103 0.000 1.199 191 W HN 0.325 nan 8.180 nan 0.000 0.544 192 T N 3.644 118.322 114.554 0.207 0.000 2.791 192 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 192 T C -0.864 173.946 174.700 0.183 0.000 0.999 192 T CA -0.623 61.549 62.100 0.120 0.000 0.952 192 T CB 0.193 69.113 68.868 0.087 0.000 0.938 192 T HN 0.141 nan 8.240 nan 0.000 0.444 193 V N 7.659 127.690 119.914 0.196 0.000 2.498 193 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 193 V C 0.674 176.927 176.094 0.265 0.000 1.048 193 V CA -0.459 61.946 62.300 0.176 0.000 0.967 193 V CB 0.582 32.610 31.823 0.341 0.000 0.988 193 V HN 0.958 nan 8.190 nan 0.000 0.473 194 F N 1.018 121.000 119.950 0.052 0.000 2.706 194 F HA 0.543 5.070 4.527 -0.000 0.000 0.313 194 F C 0.281 175.817 175.800 -0.441 0.000 1.096 194 F CA -0.334 57.602 58.000 -0.107 0.000 1.219 194 F CB 0.272 39.131 39.000 -0.235 0.000 1.051 194 F HN 0.452 nan 8.300 nan 0.000 0.568 195 Q N 1.850 121.321 119.800 -0.549 0.000 2.403 195 Q HA 0.394 4.734 4.340 -0.000 0.000 0.267 195 Q C -2.113 173.527 176.000 -0.600 0.000 0.991 195 Q CA -0.340 55.154 55.803 -0.515 0.000 0.906 195 Q CB 2.630 31.441 28.738 0.121 0.000 1.422 195 Q HN 0.303 nan 8.270 nan 0.000 0.400 196 K N 2.457 122.472 120.400 -0.642 0.000 2.535 196 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 196 K C -1.596 174.927 176.600 -0.128 0.000 0.942 196 K CA -0.405 55.672 56.287 -0.350 0.000 0.798 196 K CB 1.162 33.486 32.500 -0.294 0.000 1.267 196 K HN 0.461 nan 8.250 nan 0.000 0.434 197 R N 3.710 124.157 120.500 -0.088 0.000 2.750 197 R HA 0.581 4.921 4.340 -0.000 0.000 0.281 197 R C -0.264 176.069 176.300 0.054 0.000 0.972 197 R CA -0.817 55.284 56.100 0.002 0.000 0.912 197 R CB 1.146 31.402 30.300 -0.074 0.000 1.187 197 R HN 0.657 nan 8.270 nan 0.000 0.464 198 L N -1.858 119.467 121.223 0.169 0.000 5.022 198 L HA 0.302 4.642 4.340 -0.000 0.000 0.506 198 L C 0.060 176.945 176.870 0.025 0.000 0.878 198 L CA 0.345 55.247 54.840 0.102 0.000 1.998 198 L CB -0.192 41.857 42.059 -0.017 0.000 1.806 198 L HN 0.596 nan 8.230 nan 0.000 0.606 199 D N -0.918 119.325 120.400 -0.261 0.000 2.319 199 D HA 0.326 4.966 4.640 -0.000 0.000 0.406 199 D C 1.280 176.884 176.300 -1.159 0.000 1.087 199 D CA 0.632 54.269 54.000 -0.605 0.000 0.945 199 D CB 0.005 40.657 40.800 -0.246 0.000 1.430 199 D HN 0.651 nan 8.370 nan 0.000 0.487 200 G N 0.810 108.948 108.800 -1.104 0.000 2.256 200 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.272 200 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.272 200 G C 0.987 175.755 174.900 -0.220 0.000 1.076 200 G CA 0.912 45.639 45.100 -0.621 0.000 0.882 200 G HN 0.899 nan 8.290 nan 0.000 0.497 201 S N -2.358 113.277 115.700 -0.107 0.000 2.425 201 S HA 0.365 4.835 4.470 -0.000 0.000 0.225 201 S C 1.078 175.707 174.600 0.048 0.000 1.024 201 S CA 0.954 59.133 58.200 -0.035 0.000 0.951 201 S CB 0.505 63.691 63.200 -0.023 0.000 0.796 201 S HN 0.932 nan 8.310 nan 0.000 0.498 202 V N 2.590 122.594 119.914 0.149 0.000 2.617 202 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 202 V C -0.405 175.814 176.094 0.210 0.000 1.048 202 V CA -0.830 61.579 62.300 0.182 0.000 0.964 202 V CB 1.370 33.334 31.823 0.234 0.000 1.004 202 V HN 0.347 nan 8.190 nan 0.000 0.466 203 D N 1.775 122.214 120.400 0.065 0.000 2.393 203 D HA 0.265 4.905 4.640 -0.000 0.000 0.232 203 D C 0.263 176.531 176.300 -0.053 0.000 1.192 203 D CA -0.083 53.936 54.000 0.032 0.000 0.882 203 D CB 0.373 41.141 40.800 -0.054 0.000 1.038 203 D HN 0.375 nan 8.370 nan 0.000 0.499 204 F N 2.200 122.179 119.950 0.047 0.000 2.811 204 F HA 0.125 4.652 4.527 -0.000 0.000 0.301 204 F C 1.719 177.548 175.800 0.049 0.000 1.151 204 F CA 0.188 58.244 58.000 0.093 0.000 1.412 204 F CB 0.033 39.160 39.000 0.212 0.000 1.113 204 F HN 0.284 nan 8.300 nan 0.000 0.579 205 K N 1.723 122.170 120.400 0.077 0.000 2.737 205 K HA 0.039 4.359 4.320 -0.000 0.000 0.251 205 K C -0.032 176.502 176.600 -0.110 0.000 1.280 205 K CA 0.006 56.309 56.287 0.027 0.000 1.219 205 K CB -0.281 32.199 32.500 -0.035 0.000 1.587 205 K HN -0.122 nan 8.250 nan 0.000 0.279 206 K N 1.197 121.542 120.400 -0.092 0.000 2.106 206 K HA 0.143 4.463 4.320 -0.000 0.000 0.246 206 K C 0.140 176.862 176.600 0.203 0.000 0.987 206 K CA -0.757 55.393 56.287 -0.229 0.000 0.904 206 K CB 1.002 32.927 32.500 -0.959 0.000 1.071 206 K HN 0.476 nan 8.250 nan 0.000 0.453 207 N N -0.846 118.006 118.700 0.253 0.000 2.364 207 N HA -0.002 4.738 4.740 -0.000 0.000 0.264 207 N C 1.098 176.922 175.510 0.524 0.000 1.263 207 N CA -0.491 52.922 53.050 0.605 0.000 0.959 207 N CB 0.310 39.165 38.487 0.614 0.000 1.204 207 N HN 0.691 nan 8.380 nan 0.000 0.550 208 W N 0.715 122.206 121.300 0.317 0.000 2.329 208 W HA -0.218 4.442 4.660 -0.000 0.000 0.324 208 W C 1.483 178.131 176.519 0.215 0.000 1.222 208 W CA 1.643 59.131 57.345 0.239 0.000 1.270 208 W CB -0.571 28.964 29.460 0.125 0.000 1.167 208 W HN 0.567 nan 8.180 nan 0.000 0.467 209 I N 1.301 121.995 120.570 0.206 0.000 2.113 209 I HA -0.452 3.718 4.170 -0.000 0.000 0.242 209 I C 2.704 178.816 176.117 -0.008 0.000 1.064 209 I CA 2.216 63.562 61.300 0.076 0.000 1.320 209 I CB -1.241 36.866 38.000 0.179 0.000 1.028 209 I HN 0.148 nan 8.210 nan 0.000 0.406 210 Q N -0.062 119.773 119.800 0.058 0.000 2.029 210 Q HA -0.273 4.067 4.340 -0.000 0.000 0.209 210 Q C 2.315 178.376 176.000 0.101 0.000 0.999 210 Q CA 2.321 58.146 55.803 0.037 0.000 0.857 210 Q CB -0.480 28.191 28.738 -0.112 0.000 0.926 210 Q HN 0.519 nan 8.270 nan 0.000 0.415 211 Y N 0.846 121.134 120.300 -0.021 0.000 2.403 211 Y HA -0.214 4.336 4.550 0.000 0.000 0.291 211 Y C 2.359 178.090 175.900 -0.281 0.000 1.143 211 Y CA 1.313 59.352 58.100 -0.103 0.000 1.257 211 Y CB -0.042 38.167 38.460 -0.419 0.000 0.984 211 Y HN 0.081 nan 8.280 nan 0.000 0.550 212 K N 0.194 120.418 120.400 -0.293 0.000 1.991 212 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 212 K C 1.742 178.237 176.600 -0.176 0.000 1.045 212 K CA 1.622 57.685 56.287 -0.373 0.000 0.937 212 K CB 0.029 32.355 32.500 -0.291 0.000 0.720 212 K HN 0.107 nan 8.250 nan 0.000 0.438 213 E N 0.011 120.169 120.200 -0.070 0.000 2.216 213 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 213 E C 0.808 177.401 176.600 -0.011 0.000 0.988 213 E CA 0.881 57.254 56.400 -0.044 0.000 0.834 213 E CB 0.274 29.971 29.700 -0.005 0.000 0.772 213 E HN 0.567 nan 8.360 nan 0.000 0.479 214 G N 0.669 109.525 108.800 0.092 0.000 2.555 214 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 214 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 214 G C -0.645 174.359 174.900 0.173 0.000 1.275 214 G CA -0.479 44.688 45.100 0.112 0.000 0.871 214 G HN 0.176 nan 8.290 nan 0.000 0.603 215 F N -2.276 117.681 119.950 0.012 0.000 2.817 215 F HA 0.891 5.418 4.527 -0.000 0.000 0.317 215 F C 0.690 176.466 175.800 -0.040 0.000 1.168 215 F CA -0.028 57.919 58.000 -0.088 0.000 0.911 215 F CB 0.920 39.801 39.000 -0.199 0.000 1.337 215 F HN 2.561 nan 8.300 nan 0.000 0.464 216 G N 0.615 109.470 108.800 0.091 0.000 2.660 216 G HA2 0.251 4.211 3.960 -0.000 0.000 0.247 216 G HA3 0.251 4.211 3.960 -0.000 0.000 0.247 216 G C -1.971 172.865 174.900 -0.108 0.000 1.328 216 G CA -0.449 44.717 45.100 0.110 0.000 0.884 216 G HN 1.302 nan 8.290 nan 0.000 0.531 217 H N -1.464 117.661 119.070 0.092 0.000 2.771 217 H HA 0.804 5.360 4.556 -0.000 0.000 0.367 217 H C 0.081 175.345 175.328 -0.107 0.000 1.172 217 H CA -0.685 55.363 56.048 0.000 0.000 1.186 217 H CB 1.572 31.338 29.762 0.006 0.000 1.790 217 H HN 0.544 nan 8.280 nan 0.000 0.556 218 L N 1.488 122.670 121.223 -0.068 0.000 2.341 218 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 218 L C -0.385 176.422 176.870 -0.106 0.000 1.005 218 L CA -0.726 53.969 54.840 -0.241 0.000 0.818 218 L CB 1.659 43.528 42.059 -0.317 0.000 1.259 218 L HN 0.714 nan 8.230 nan 0.000 0.418 219 S N 1.178 116.798 115.700 -0.134 0.000 2.566 219 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 219 S C -2.442 172.140 174.600 -0.031 0.000 1.083 219 S CA -1.448 56.710 58.200 -0.070 0.000 0.978 219 S CB 2.311 65.468 63.200 -0.072 0.000 1.073 219 S HN 0.298 nan 8.310 nan 0.000 0.491 220 P HA 0.000 nan 4.420 nan 0.000 0.220 220 P C 1.546 178.959 177.300 0.188 0.000 1.152 220 P CA 1.267 64.474 63.100 0.178 0.000 0.812 220 P CB -0.261 31.519 31.700 0.134 0.000 0.792 221 T N -4.511 110.076 114.554 0.055 0.000 2.995 221 T HA 0.130 4.480 4.350 -0.000 0.000 0.269 221 T C 1.449 176.112 174.700 -0.062 0.000 1.091 221 T CA 0.616 62.735 62.100 0.030 0.000 1.128 221 T CB -1.338 67.529 68.868 -0.002 0.000 0.891 221 T HN 0.233 nan 8.240 nan 0.000 0.492 222 G N 1.820 110.454 108.800 -0.277 0.000 2.324 222 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.292 222 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.292 222 G C 0.403 175.159 174.900 -0.241 0.000 1.079 222 G CA 0.493 45.238 45.100 -0.592 0.000 1.026 222 G HN 1.173 nan 8.290 nan 0.000 0.506 223 T N -3.171 111.295 114.554 -0.146 0.000 3.288 223 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 223 T C 0.406 175.083 174.700 -0.038 0.000 1.008 223 T CA 0.754 62.809 62.100 -0.075 0.000 0.929 223 T CB 1.270 70.105 68.868 -0.056 0.000 1.152 223 T HN 1.137 nan 8.240 nan 0.000 0.517 224 T N 0.870 115.418 114.554 -0.009 0.000 2.893 224 T HA 0.452 4.802 4.350 -0.000 0.000 0.291 224 T C -0.910 173.915 174.700 0.209 0.000 1.028 224 T CA -0.551 61.592 62.100 0.072 0.000 0.995 224 T CB 1.787 70.693 68.868 0.064 0.000 1.051 224 T HN 0.316 nan 8.240 nan 0.000 0.470 225 E N 2.432 122.766 120.200 0.224 0.000 2.373 225 E HA 0.575 4.925 4.350 -0.000 0.000 0.263 225 E C -0.628 176.241 176.600 0.449 0.000 1.073 225 E CA -0.315 56.263 56.400 0.297 0.000 0.894 225 E CB 0.829 30.724 29.700 0.326 0.000 1.008 225 E HN 0.580 nan 8.360 nan 0.000 0.420 226 F N -1.137 118.953 119.950 0.234 0.000 2.878 226 F HA 0.408 4.935 4.527 0.000 0.000 0.322 226 F C -2.290 173.580 175.800 0.117 0.000 1.154 226 F CA -1.274 56.765 58.000 0.065 0.000 0.896 226 F CB 1.076 40.067 39.000 -0.015 0.000 1.313 226 F HN 0.537 nan 8.300 nan 0.000 0.451 227 W N 5.001 126.114 121.300 -0.311 0.000 2.631 227 W HA 0.376 5.036 4.660 -0.000 0.000 0.321 227 W C -0.331 176.143 176.519 -0.074 0.000 1.004 227 W CA -0.897 56.252 57.345 -0.327 0.000 1.291 227 W CB 1.948 30.890 29.460 -0.864 0.000 1.300 227 W HN 0.904 nan 8.180 nan 0.000 0.422 228 L N 5.187 126.266 121.223 -0.240 0.000 2.089 228 L HA 0.046 4.386 4.340 -0.000 0.000 0.213 228 L C 0.964 177.684 176.870 -0.250 0.000 1.079 228 L CA 2.911 57.703 54.840 -0.080 0.000 0.758 228 L CB -0.646 41.462 42.059 0.082 0.000 0.891 228 L HN 0.723 nan 8.230 nan 0.000 0.433 229 G N -1.326 107.153 108.800 -0.535 0.000 3.306 229 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.672 229 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.672 229 G C 0.263 174.980 174.900 -0.306 0.000 1.212 229 G CA -0.015 44.960 45.100 -0.210 0.000 1.150 229 G HN 0.348 nan 8.290 nan 0.000 0.509 230 N N 0.300 118.835 118.700 -0.276 0.000 2.106 230 N HA -0.330 4.410 4.740 -0.000 0.000 0.200 230 N C 2.033 177.155 175.510 -0.647 0.000 1.014 230 N CA 2.109 54.724 53.050 -0.725 0.000 0.891 230 N CB -0.066 37.401 38.487 -1.700 0.000 1.069 230 N HN 0.700 nan 8.380 nan 0.000 0.490 231 E N 1.456 121.342 120.200 -0.524 0.000 2.049 231 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 231 E C 1.604 178.143 176.600 -0.101 0.000 1.007 231 E CA 1.694 58.049 56.400 -0.076 0.000 0.809 231 E CB -0.044 29.644 29.700 -0.020 0.000 0.749 231 E HN 0.276 nan 8.360 nan 0.000 0.450 232 K N 0.058 120.283 120.400 -0.291 0.000 2.020 232 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 232 K C 2.366 178.878 176.600 -0.146 0.000 1.050 232 K CA 1.937 57.952 56.287 -0.454 0.000 0.929 232 K CB -0.489 31.617 32.500 -0.658 0.000 0.714 232 K HN 0.244 nan 8.250 nan 0.000 0.443 233 I N 0.682 121.159 120.570 -0.154 0.000 2.145 233 I HA -0.355 3.815 4.170 -0.000 0.000 0.244 233 I C 2.660 178.757 176.117 -0.034 0.000 1.075 233 I CA 1.699 62.928 61.300 -0.119 0.000 1.332 233 I CB -0.738 37.062 38.000 -0.333 0.000 1.033 233 I HN 0.316 nan 8.210 nan 0.000 0.410 234 H N 1.966 120.992 119.070 -0.075 0.000 2.254 234 H HA -0.207 4.349 4.556 -0.000 0.000 0.294 234 H C 2.146 177.479 175.328 0.009 0.000 1.071 234 H CA 2.163 58.217 56.048 0.010 0.000 1.228 234 H CB -0.731 29.118 29.762 0.145 0.000 1.358 234 H HN 0.176 nan 8.280 nan 0.000 0.495 235 L N -0.196 120.871 121.223 -0.259 0.000 2.034 235 L HA -0.263 4.077 4.340 -0.000 0.000 0.217 235 L C 2.873 179.679 176.870 -0.106 0.000 1.077 235 L CA 1.985 56.678 54.840 -0.244 0.000 0.769 235 L CB -0.687 41.349 42.059 -0.039 0.000 0.890 235 L HN 0.363 nan 8.230 nan 0.000 0.435 236 I N -0.213 120.349 120.570 -0.014 0.000 2.179 236 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 236 I C 2.653 178.632 176.117 -0.229 0.000 1.088 236 I CA 1.760 63.039 61.300 -0.034 0.000 1.357 236 I CB -0.578 37.416 38.000 -0.009 0.000 1.051 236 I HN 0.365 nan 8.210 nan 0.000 0.409 237 S N -0.476 115.066 115.700 -0.264 0.000 2.515 237 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 237 S C 1.028 175.621 174.600 -0.012 0.000 0.987 237 S CA 0.544 58.588 58.200 -0.260 0.000 0.936 237 S CB -0.861 62.231 63.200 -0.179 0.000 0.766 237 S HN 0.557 nan 8.310 nan 0.000 0.528 238 T N 0.193 114.713 114.554 -0.058 0.000 2.977 238 T HA 0.639 4.989 4.350 -0.000 0.000 0.346 238 T C -1.036 173.666 174.700 0.003 0.000 1.140 238 T CA -0.662 61.424 62.100 -0.023 0.000 1.040 238 T CB 0.828 69.634 68.868 -0.103 0.000 1.046 238 T HN 0.315 nan 8.240 nan 0.000 0.494 239 Q N 1.747 121.598 119.800 0.086 0.000 2.280 239 Q HA 0.431 4.771 4.340 -0.000 0.000 0.259 239 Q C 0.102 176.146 176.000 0.072 0.000 0.964 239 Q CA -0.967 54.882 55.803 0.077 0.000 0.844 239 Q CB 2.150 30.953 28.738 0.109 0.000 1.334 239 Q HN 0.949 nan 8.270 nan 0.000 0.423 240 S N 0.710 116.439 115.700 0.049 0.000 3.297 240 S HA -0.312 4.158 4.470 -0.000 0.000 0.393 240 S C 0.871 175.498 174.600 0.044 0.000 0.972 240 S CA 0.751 58.975 58.200 0.039 0.000 1.182 240 S CB -1.686 61.531 63.200 0.029 0.000 0.888 240 S HN 1.731 nan 8.310 nan 0.000 0.465 241 A N -1.972 120.884 122.820 0.059 0.000 2.774 241 A HA -0.197 4.123 4.320 -0.000 0.000 0.290 241 A C 0.398 178.020 177.584 0.065 0.000 1.484 241 A CA 1.329 53.406 52.037 0.067 0.000 0.863 241 A CB -2.257 16.776 19.000 0.054 0.000 0.989 241 A HN 1.155 nan 8.150 nan 0.000 0.554 242 I N 1.636 122.237 120.570 0.050 0.000 2.556 242 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 242 I C -1.057 175.075 176.117 0.025 0.000 1.114 242 I CA -1.802 59.498 61.300 -0.001 0.000 1.418 242 I CB 0.247 38.195 38.000 -0.087 0.000 1.394 242 I HN 0.254 nan 8.210 nan 0.000 0.552 243 P HA 0.167 nan 4.420 nan 0.000 0.280 243 P C -1.207 176.159 177.300 0.110 0.000 1.244 243 P CA -0.013 63.161 63.100 0.123 0.000 0.784 243 P CB 0.635 32.410 31.700 0.125 0.000 0.913 244 Y N 1.137 121.533 120.300 0.160 0.000 2.654 244 Y HA 0.650 5.200 4.550 -0.000 0.000 0.328 244 Y C 0.605 176.637 175.900 0.221 0.000 1.174 244 Y CA -0.554 57.663 58.100 0.195 0.000 1.293 244 Y CB 1.353 39.961 38.460 0.248 0.000 1.464 244 Y HN 0.470 nan 8.280 nan 0.000 0.559 245 A N 1.009 124.087 122.820 0.430 0.000 2.455 245 A HA 0.604 4.924 4.320 -0.000 0.000 0.300 245 A C -2.158 175.579 177.584 0.255 0.000 1.040 245 A CA -0.601 51.621 52.037 0.309 0.000 0.697 245 A CB 1.089 20.288 19.000 0.331 0.000 1.265 245 A HN 0.626 nan 8.150 nan 0.000 0.407 246 L N 2.203 123.482 121.223 0.094 0.000 2.257 246 L HA 0.680 5.020 4.340 -0.000 0.000 0.290 246 L C 0.267 177.139 176.870 0.004 0.000 1.044 246 L CA -0.174 54.570 54.840 -0.160 0.000 0.810 246 L CB 0.787 42.479 42.059 -0.612 0.000 1.193 246 L HN 0.720 nan 8.230 nan 0.000 0.425 247 R N 4.615 125.084 120.500 -0.051 0.000 2.265 247 R HA 0.618 4.958 4.340 -0.000 0.000 0.328 247 R C -1.704 174.392 176.300 -0.341 0.000 0.969 247 R CA -0.624 55.351 56.100 -0.208 0.000 0.832 247 R CB 1.242 31.269 30.300 -0.454 0.000 1.139 247 R HN 0.547 nan 8.270 nan 0.000 0.457 248 V N 4.432 124.153 119.914 -0.322 0.000 2.383 248 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 248 V C -0.080 175.697 176.094 -0.529 0.000 1.036 248 V CA -0.400 61.632 62.300 -0.447 0.000 0.889 248 V CB 1.239 32.705 31.823 -0.595 0.000 0.985 248 V HN 0.807 nan 8.190 nan 0.000 0.459 249 E N 4.418 124.316 120.200 -0.504 0.000 2.155 249 E HA 0.565 4.915 4.350 -0.000 0.000 0.264 249 E C -1.687 174.640 176.600 -0.455 0.000 0.886 249 E CA -0.704 55.408 56.400 -0.480 0.000 0.752 249 E CB 1.404 30.849 29.700 -0.427 0.000 1.133 249 E HN 0.444 nan 8.360 nan 0.000 0.414 250 L N 3.381 124.289 121.223 -0.525 0.000 2.334 250 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 250 L C -0.397 176.293 176.870 -0.300 0.000 1.013 250 L CA -0.425 54.155 54.840 -0.433 0.000 0.816 250 L CB 1.757 43.479 42.059 -0.561 0.000 1.278 250 L HN 0.572 nan 8.230 nan 0.000 0.431 251 E N 1.428 121.556 120.200 -0.120 0.000 2.260 251 E HA 0.295 4.645 4.350 -0.000 0.000 0.266 251 E C -1.389 175.255 176.600 0.073 0.000 0.887 251 E CA -0.660 55.732 56.400 -0.014 0.000 0.777 251 E CB 1.582 31.223 29.700 -0.098 0.000 1.205 251 E HN 0.705 nan 8.360 nan 0.000 0.414 252 D N 2.206 122.750 120.400 0.240 0.000 2.440 252 D HA 0.011 4.651 4.640 -0.000 0.000 0.269 252 D C -0.104 176.275 176.300 0.131 0.000 1.249 252 D CA -0.295 53.864 54.000 0.266 0.000 1.055 252 D CB 0.287 41.181 40.800 0.158 0.000 1.104 252 D HN 0.446 nan 8.370 nan 0.000 0.561 253 W N -0.367 121.085 121.300 0.253 0.000 2.708 253 W HA 0.382 5.042 4.660 -0.000 0.000 0.440 253 W C 0.208 176.796 176.519 0.115 0.000 0.688 253 W CA -0.530 56.900 57.345 0.142 0.000 2.213 253 W CB -0.657 28.844 29.460 0.068 0.000 1.209 253 W HN 0.192 nan 8.180 nan 0.000 0.783 254 N N -0.241 118.592 118.700 0.221 0.000 2.393 254 N HA 0.029 4.769 4.740 -0.000 0.000 0.256 254 N C 1.073 176.640 175.510 0.095 0.000 1.449 254 N CA 0.538 53.678 53.050 0.150 0.000 0.887 254 N CB 0.875 39.449 38.487 0.145 0.000 1.374 254 N HN 0.249 nan 8.380 nan 0.000 0.503 255 G N 1.696 110.536 108.800 0.066 0.000 2.244 255 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.274 255 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.274 255 G C 0.196 175.133 174.900 0.062 0.000 1.002 255 G CA 0.640 45.763 45.100 0.039 0.000 0.740 255 G HN 0.319 nan 8.290 nan 0.000 0.516 256 R N 0.578 121.145 120.500 0.111 0.000 2.297 256 R HA 0.594 4.934 4.340 -0.000 0.000 0.308 256 R C 0.728 177.176 176.300 0.247 0.000 1.029 256 R CA 0.421 56.622 56.100 0.167 0.000 0.929 256 R CB 1.110 31.515 30.300 0.175 0.000 1.046 256 R HN 0.361 nan 8.270 nan 0.000 0.461 257 T N -1.361 113.276 114.554 0.139 0.000 2.916 257 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 257 T C -0.390 174.193 174.700 -0.196 0.000 1.064 257 T CA -0.858 61.223 62.100 -0.032 0.000 1.011 257 T CB 1.880 70.683 68.868 -0.109 0.000 1.152 257 T HN 0.578 nan 8.240 nan 0.000 0.510 258 S N -0.255 115.130 115.700 -0.524 0.000 2.615 258 S HA 0.826 5.296 4.470 -0.000 0.000 0.269 258 S C -0.659 173.579 174.600 -0.602 0.000 1.161 258 S CA -0.615 57.208 58.200 -0.628 0.000 0.817 258 S CB 1.337 63.822 63.200 -1.191 0.000 1.131 258 S HN 1.522 nan 8.310 nan 0.000 0.467 259 T N -2.209 112.061 114.554 -0.472 0.000 2.901 259 T HA 0.895 5.245 4.350 -0.000 0.000 0.293 259 T C -0.860 173.637 174.700 -0.337 0.000 1.084 259 T CA -0.649 61.196 62.100 -0.425 0.000 1.008 259 T CB 1.544 70.216 68.868 -0.328 0.000 1.170 259 T HN 1.923 nan 8.240 nan 0.000 0.509 260 A N 1.667 124.296 122.820 -0.319 0.000 2.402 260 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 260 A C -1.436 176.001 177.584 -0.245 0.000 1.051 260 A CA -0.786 51.161 52.037 -0.149 0.000 0.716 260 A CB 1.101 20.106 19.000 0.008 0.000 1.223 260 A HN 0.782 nan 8.150 nan 0.000 0.425 261 D N 0.899 121.015 120.400 -0.474 0.000 2.185 261 D HA 0.570 5.210 4.640 -0.000 0.000 0.247 261 D C -1.375 174.501 176.300 -0.707 0.000 1.027 261 D CA 0.539 54.285 54.000 -0.423 0.000 0.861 261 D CB 1.217 41.824 40.800 -0.322 0.000 1.202 261 D HN 0.411 nan 8.370 nan 0.000 0.453 262 Y N 0.340 120.528 120.300 -0.187 0.000 2.329 262 Y HA 0.503 5.053 4.550 -0.000 0.000 0.328 262 Y C 0.269 176.044 175.900 -0.208 0.000 0.992 262 Y CA -1.022 56.946 58.100 -0.219 0.000 1.151 262 Y CB 1.754 40.111 38.460 -0.171 0.000 1.150 262 Y HN 0.386 nan 8.280 nan 0.000 0.450 263 A N 3.184 125.768 122.820 -0.392 0.000 2.340 263 A HA 0.614 4.934 4.320 -0.000 0.000 0.268 263 A C 0.113 177.452 177.584 -0.407 0.000 1.100 263 A CA -0.523 51.072 52.037 -0.736 0.000 0.803 263 A CB 0.112 18.140 19.000 -1.620 0.000 1.043 263 A HN 0.899 nan 8.150 nan 0.000 0.488 264 M N 0.407 119.804 119.600 -0.338 0.000 2.298 264 M HA -0.158 4.322 4.480 -0.000 0.000 0.196 264 M C -0.540 175.837 176.300 0.127 0.000 0.531 264 M CA 0.464 55.724 55.300 -0.066 0.000 0.459 264 M CB -2.069 30.477 32.600 -0.090 0.000 1.279 264 M HN 0.654 nan 8.290 nan 0.000 0.915 265 F N 1.521 121.519 119.950 0.080 0.000 2.427 265 F HA 0.593 5.120 4.527 -0.000 0.000 0.352 265 F C 0.560 176.426 175.800 0.109 0.000 1.100 265 F CA 0.237 58.314 58.000 0.129 0.000 1.191 265 F CB 0.498 39.604 39.000 0.175 0.000 1.128 265 F HN 0.214 nan 8.300 nan 0.000 0.533 266 K N 3.881 123.846 120.400 -0.725 0.000 2.533 266 K HA 0.699 5.019 4.320 -0.000 0.000 0.272 266 K C -1.879 174.283 176.600 -0.730 0.000 0.985 266 K CA -1.114 54.842 56.287 -0.553 0.000 0.876 266 K CB 2.745 35.132 32.500 -0.190 0.000 1.452 266 K HN 0.378 nan 8.250 nan 0.000 0.439 267 V N 1.314 121.020 119.914 -0.347 0.000 2.569 267 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 267 V C 0.137 176.292 176.094 0.101 0.000 1.044 267 V CA -0.772 61.447 62.300 -0.135 0.000 0.874 267 V CB 1.758 33.558 31.823 -0.039 0.000 1.002 267 V HN 0.946 nan 8.190 nan 0.000 0.424 268 G N 6.033 114.860 108.800 0.046 0.000 2.664 268 G HA2 0.382 4.342 3.960 -0.000 0.000 0.242 268 G HA3 0.382 4.342 3.960 -0.000 0.000 0.242 268 G C -2.441 172.220 174.900 -0.399 0.000 1.225 268 G CA -0.744 44.302 45.100 -0.090 0.000 0.849 268 G HN 0.522 nan 8.290 nan 0.000 0.581 269 P HA 0.086 nan 4.420 nan 0.000 0.275 269 P C 0.567 177.467 177.300 -0.668 0.000 1.227 269 P CA -0.179 62.395 63.100 -0.877 0.000 0.781 269 P CB 1.558 32.961 31.700 -0.494 0.000 0.906 270 E N 3.015 122.741 120.200 -0.789 0.000 2.271 270 E HA -0.334 4.016 4.350 -0.000 0.000 0.209 270 E C 1.698 178.091 176.600 -0.346 0.000 1.046 270 E CA 1.995 57.935 56.400 -0.766 0.000 0.840 270 E CB -0.372 29.205 29.700 -0.204 0.000 0.738 270 E HN 0.522 nan 8.360 nan 0.000 0.470 271 A N 1.412 124.088 122.820 -0.239 0.000 1.848 271 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 271 A C 1.808 179.308 177.584 -0.141 0.000 1.220 271 A CA 1.951 53.901 52.037 -0.144 0.000 0.645 271 A CB -0.890 18.045 19.000 -0.109 0.000 0.842 271 A HN 0.443 nan 8.150 nan 0.000 0.451 272 D N -0.123 120.189 120.400 -0.146 0.000 2.977 272 D HA 0.176 4.816 4.640 -0.000 0.000 0.241 272 D C 0.355 176.602 176.300 -0.088 0.000 1.206 272 D CA -0.007 53.934 54.000 -0.097 0.000 0.902 272 D CB -0.479 40.274 40.800 -0.077 0.000 1.131 272 D HN 0.216 nan 8.370 nan 0.000 0.447 273 K N -0.298 120.039 120.400 -0.105 0.000 2.128 273 K HA -0.314 4.006 4.320 -0.000 0.000 0.209 273 K C -0.034 176.493 176.600 -0.122 0.000 1.577 273 K CA 1.088 57.379 56.287 0.007 0.000 0.659 273 K CB -1.436 31.146 32.500 0.138 0.000 0.684 273 K HN 0.382 nan 8.250 nan 0.000 0.906 274 Y N 1.134 121.629 120.300 0.325 0.000 2.734 274 Y HA 0.238 4.788 4.550 -0.000 0.000 0.278 274 Y C 0.877 177.005 175.900 0.379 0.000 1.108 274 Y CA -0.240 58.015 58.100 0.257 0.000 1.211 274 Y CB 0.373 38.929 38.460 0.160 0.000 1.182 274 Y HN 0.260 nan 8.280 nan 0.000 0.547 275 R N 1.892 122.591 120.500 0.332 0.000 2.560 275 R HA -0.092 4.248 4.340 -0.000 0.000 0.296 275 R C -0.532 175.815 176.300 0.079 0.000 0.873 275 R CA 0.128 56.360 56.100 0.221 0.000 1.140 275 R CB 0.005 30.346 30.300 0.068 0.000 0.875 275 R HN 0.362 nan 8.270 nan 0.000 0.419 276 L N 4.643 125.763 121.223 -0.170 0.000 2.289 276 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 276 L C -0.660 175.954 176.870 -0.427 0.000 1.049 276 L CA 0.220 54.715 54.840 -0.575 0.000 0.804 276 L CB 1.922 43.037 42.059 -1.573 0.000 1.195 276 L HN 0.778 nan 8.230 nan 0.000 0.428 277 T N 1.851 116.190 114.554 -0.359 0.000 2.916 277 T HA 0.735 5.085 4.350 -0.000 0.000 0.305 277 T C -1.015 173.614 174.700 -0.118 0.000 1.119 277 T CA -0.529 61.405 62.100 -0.276 0.000 1.008 277 T CB 1.353 70.106 68.868 -0.191 0.000 1.129 277 T HN 0.796 nan 8.240 nan 0.000 0.480 278 Y N -0.085 120.188 120.300 -0.045 0.000 2.544 278 Y HA 0.842 5.392 4.550 -0.000 0.000 0.342 278 Y C 0.873 176.820 175.900 0.079 0.000 1.062 278 Y CA -1.171 56.961 58.100 0.053 0.000 1.023 278 Y CB 0.924 39.505 38.460 0.203 0.000 1.308 278 Y HN 0.777 nan 8.280 nan 0.000 0.457 279 A N 2.340 125.309 122.820 0.248 0.000 1.851 279 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 279 A C -0.087 177.773 177.584 0.460 0.000 1.195 279 A CA 2.516 54.684 52.037 0.218 0.000 0.622 279 A CB -0.885 18.141 19.000 0.044 0.000 0.831 279 A HN 1.212 nan 8.150 nan 0.000 0.444 280 Y N -6.064 114.486 120.300 0.418 0.000 2.741 280 Y HA 0.536 5.086 4.550 0.000 0.000 0.339 280 Y C -0.815 175.270 175.900 0.309 0.000 1.226 280 Y CA -2.296 56.059 58.100 0.424 0.000 1.072 280 Y CB 0.106 38.701 38.460 0.225 0.000 1.331 280 Y HN 0.173 nan 8.280 nan 0.000 0.453 281 F N 2.655 122.785 119.950 0.300 0.000 2.471 281 F HA 0.614 5.141 4.527 -0.000 0.000 0.365 281 F C 0.922 176.749 175.800 0.045 0.000 1.095 281 F CA 0.126 58.047 58.000 -0.132 0.000 1.174 281 F CB 1.243 40.197 39.000 -0.077 0.000 1.105 281 F HN 0.821 nan 8.300 nan 0.000 0.535 282 A N 4.486 126.873 122.820 -0.721 0.000 1.930 282 A HA 0.497 4.817 4.320 -0.000 0.000 0.215 282 A C 1.157 178.391 177.584 -0.584 0.000 1.176 282 A CA 1.054 52.860 52.037 -0.384 0.000 0.632 282 A CB -0.977 17.873 19.000 -0.250 0.000 0.819 282 A HN 1.462 nan 8.150 nan 0.000 0.445 283 G N -4.017 103.966 108.800 -1.362 0.000 2.353 283 G HA2 0.569 4.529 3.960 -0.000 0.000 0.308 283 G HA3 0.569 4.529 3.960 -0.000 0.000 0.308 283 G C -0.264 174.316 174.900 -0.532 0.000 1.418 283 G CA -0.052 44.570 45.100 -0.796 0.000 0.966 283 G HN 2.054 nan 8.290 nan 0.000 0.638 284 G N -0.362 108.412 108.800 -0.044 0.000 2.312 284 G HA2 0.530 4.490 3.960 -0.000 0.000 0.322 284 G HA3 0.530 4.490 3.960 -0.000 0.000 0.322 284 G C 0.192 175.146 174.900 0.090 0.000 1.645 284 G CA 0.767 45.863 45.100 -0.007 0.000 0.919 284 G HN 1.574 nan 8.290 nan 0.000 0.699 285 D N 0.330 120.719 120.400 -0.020 0.000 2.350 285 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 285 D C 2.112 178.364 176.300 -0.081 0.000 0.968 285 D CA 1.368 55.365 54.000 -0.005 0.000 0.894 285 D CB -0.205 40.588 40.800 -0.011 0.000 0.909 285 D HN 0.908 nan 8.370 nan 0.000 0.520 286 A N 0.507 123.192 122.820 -0.225 0.000 2.067 286 A HA 0.380 4.700 4.320 -0.000 0.000 0.219 286 A C 1.436 179.085 177.584 0.109 0.000 1.158 286 A CA 1.023 52.830 52.037 -0.382 0.000 0.661 286 A CB -0.840 17.823 19.000 -0.561 0.000 0.801 286 A HN 0.714 nan 8.150 nan 0.000 0.452 287 G N -0.582 108.314 108.800 0.159 0.000 2.767 287 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 287 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 287 G C -0.657 174.246 174.900 0.005 0.000 1.213 287 G CA -0.052 45.090 45.100 0.069 0.000 0.803 287 G HN 0.416 nan 8.290 nan 0.000 0.603 288 D N 1.699 121.792 120.400 -0.512 0.000 2.470 288 D HA 0.514 5.154 4.640 -0.000 0.000 0.226 288 D C 1.393 177.577 176.300 -0.193 0.000 1.196 288 D CA 0.713 54.427 54.000 -0.477 0.000 0.979 288 D CB 0.523 40.774 40.800 -0.915 0.000 1.059 288 D HN 0.810 nan 8.370 nan 0.000 0.515 289 A N 3.739 126.313 122.820 -0.409 0.000 1.872 289 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 289 A C 1.705 179.201 177.584 -0.147 0.000 1.187 289 A CA 0.618 52.231 52.037 -0.708 0.000 0.614 289 A CB -0.644 17.128 19.000 -2.048 0.000 0.826 289 A HN 0.530 nan 8.150 nan 0.000 0.442 290 F N 0.741 120.632 119.950 -0.098 0.000 2.271 290 F HA -0.177 4.350 4.527 -0.000 0.000 0.302 290 F C 1.697 177.709 175.800 0.354 0.000 1.063 290 F CA 1.430 59.561 58.000 0.217 0.000 1.362 290 F CB -0.982 38.109 39.000 0.150 0.000 1.060 290 F HN 0.352 nan 8.300 nan 0.000 0.521 291 D N -0.346 120.323 120.400 0.449 0.000 2.336 291 D HA 0.262 4.902 4.640 -0.000 0.000 0.229 291 D C 0.900 177.332 176.300 0.220 0.000 1.061 291 D CA 0.959 55.159 54.000 0.333 0.000 0.875 291 D CB -0.171 40.770 40.800 0.235 0.000 0.904 291 D HN 0.294 nan 8.370 nan 0.000 0.525 292 G N -0.316 108.626 108.800 0.237 0.000 2.716 292 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 292 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 292 G C -0.919 174.057 174.900 0.126 0.000 1.337 292 G CA -0.461 44.747 45.100 0.181 0.000 0.829 292 G HN 0.189 nan 8.290 nan 0.000 0.599 293 F N 1.175 121.027 119.950 -0.164 0.000 2.551 293 F HA 0.556 5.083 4.527 0.000 0.000 0.316 293 F C 0.060 175.643 175.800 -0.361 0.000 1.089 293 F CA -1.446 56.316 58.000 -0.396 0.000 0.915 293 F CB 1.906 40.410 39.000 -0.827 0.000 1.186 293 F HN 0.412 nan 8.300 nan 0.000 0.456 294 D N 6.633 126.378 120.400 -1.091 0.000 2.608 294 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 294 D C 1.232 177.087 176.300 -0.743 0.000 1.123 294 D CA 0.427 54.014 54.000 -0.688 0.000 1.030 294 D CB -0.072 40.409 40.800 -0.532 0.000 1.093 294 D HN 0.458 nan 8.370 nan 0.000 0.497 295 F N 0.999 120.797 119.950 -0.254 0.000 2.120 295 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 295 F C 2.425 178.205 175.800 -0.034 0.000 1.095 295 F CA 1.626 59.626 58.000 -0.000 0.000 1.249 295 F CB -0.168 38.888 39.000 0.094 0.000 0.995 295 F HN 0.495 nan 8.300 nan 0.000 0.480 296 G N -1.173 107.700 108.800 0.123 0.000 2.184 296 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.206 296 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.206 296 G C 0.747 175.704 174.900 0.095 0.000 0.995 296 G CA 0.359 45.504 45.100 0.075 0.000 0.651 296 G HN 0.332 nan 8.290 nan 0.000 0.511 297 D N 0.453 120.925 120.400 0.120 0.000 2.333 297 D HA 0.192 4.832 4.640 -0.000 0.000 0.208 297 D C 0.536 176.886 176.300 0.082 0.000 0.984 297 D CA 1.080 55.134 54.000 0.091 0.000 0.873 297 D CB 0.748 41.592 40.800 0.073 0.000 0.935 297 D HN 0.548 nan 8.370 nan 0.000 0.521 298 D N -1.570 118.888 120.400 0.097 0.000 2.734 298 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 298 D C -2.326 174.039 176.300 0.108 0.000 1.222 298 D CA -1.245 52.814 54.000 0.099 0.000 0.761 298 D CB 2.383 43.253 40.800 0.117 0.000 1.569 298 D HN -0.350 nan 8.370 nan 0.000 0.477 299 P HA -0.172 nan 4.420 nan 0.000 0.215 299 P C 1.508 178.870 177.300 0.103 0.000 1.157 299 P CA 1.891 65.031 63.100 0.065 0.000 0.874 299 P CB 0.082 31.807 31.700 0.042 0.000 0.790 300 S N -1.054 114.743 115.700 0.163 0.000 2.440 300 S HA -0.248 4.222 4.470 -0.000 0.000 0.240 300 S C 1.571 176.361 174.600 0.317 0.000 1.014 300 S CA 1.530 59.875 58.200 0.242 0.000 0.980 300 S CB -1.436 62.039 63.200 0.458 0.000 0.775 300 S HN 0.099 nan 8.310 nan 0.000 0.499 301 D N 2.404 122.980 120.400 0.293 0.000 2.205 301 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 301 D C 1.797 178.254 176.300 0.262 0.000 1.002 301 D CA 1.925 56.113 54.000 0.312 0.000 0.848 301 D CB -0.622 40.364 40.800 0.310 0.000 0.975 301 D HN 0.595 nan 8.370 nan 0.000 0.449 302 K N -0.263 120.226 120.400 0.148 0.000 2.059 302 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 302 K C 2.258 178.938 176.600 0.132 0.000 1.050 302 K CA 1.359 57.701 56.287 0.092 0.000 0.927 302 K CB -0.407 32.102 32.500 0.015 0.000 0.714 302 K HN 0.097 nan 8.250 nan 0.000 0.447 303 F N 0.568 120.491 119.950 -0.045 0.000 2.134 303 F HA -0.121 4.406 4.527 0.000 0.000 0.299 303 F C 1.542 177.260 175.800 -0.137 0.000 1.097 303 F CA 1.299 59.207 58.000 -0.153 0.000 1.264 303 F CB -0.415 38.386 39.000 -0.332 0.000 1.001 303 F HN -0.018 nan 8.300 nan 0.000 0.479 304 F N 0.459 120.275 119.950 -0.223 0.000 2.661 304 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 304 F C 2.249 177.917 175.800 -0.219 0.000 1.137 304 F CA 1.275 59.070 58.000 -0.343 0.000 1.454 304 F CB -1.094 37.820 39.000 -0.143 0.000 1.103 304 F HN 0.090 nan 8.300 nan 0.000 0.577 305 T N -3.352 111.258 114.554 0.093 0.000 3.134 305 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 305 T C 0.662 175.392 174.700 0.050 0.000 1.027 305 T CA -0.023 62.149 62.100 0.120 0.000 0.913 305 T CB -0.693 68.419 68.868 0.406 0.000 1.046 305 T HN 0.076 nan 8.240 nan 0.000 0.553 306 S N 0.582 116.263 115.700 -0.032 0.000 2.601 306 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 306 S C 0.235 174.763 174.600 -0.120 0.000 1.305 306 S CA -0.441 57.797 58.200 0.062 0.000 1.022 306 S CB 0.818 64.046 63.200 0.047 0.000 0.940 306 S HN 0.439 nan 8.310 nan 0.000 0.525 307 H N -0.318 118.821 119.070 0.115 0.000 3.017 307 H HA 0.386 4.942 4.556 -0.000 0.000 0.255 307 H C 0.214 175.417 175.328 -0.209 0.000 0.990 307 H CA -0.216 55.809 56.048 -0.039 0.000 1.205 307 H CB -0.069 29.600 29.762 -0.156 0.000 1.460 307 H HN 0.537 nan 8.280 nan 0.000 0.478 308 N N 1.053 119.709 118.700 -0.072 0.000 2.454 308 N HA 0.099 4.839 4.740 -0.000 0.000 0.260 308 N C 1.230 176.583 175.510 -0.262 0.000 1.218 308 N CA 1.453 54.269 53.050 -0.390 0.000 0.904 308 N CB 0.507 38.540 38.487 -0.757 0.000 1.065 308 N HN 0.675 nan 8.380 nan 0.000 0.462 309 G N 2.363 111.002 108.800 -0.269 0.000 2.176 309 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 309 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 309 G C 0.232 175.084 174.900 -0.081 0.000 0.979 309 G CA 0.143 45.151 45.100 -0.154 0.000 0.641 309 G HN 0.499 nan 8.290 nan 0.000 0.530 310 M N 0.721 120.277 119.600 -0.073 0.000 2.255 310 M HA 0.393 4.873 4.480 -0.000 0.000 0.336 310 M C 0.866 177.272 176.300 0.177 0.000 1.135 310 M CA -0.036 55.286 55.300 0.036 0.000 1.145 310 M CB 0.579 33.215 32.600 0.060 0.000 1.473 310 M HN 0.319 nan 8.290 nan 0.000 0.462 311 Q N 0.366 120.291 119.800 0.209 0.000 2.214 311 Q HA 0.427 4.767 4.340 -0.000 0.000 0.251 311 Q C -0.981 175.251 176.000 0.386 0.000 0.936 311 Q CA -0.571 55.418 55.803 0.310 0.000 0.894 311 Q CB 1.527 30.374 28.738 0.182 0.000 1.252 311 Q HN 0.503 nan 8.270 nan 0.000 0.448 312 F N 0.800 120.918 119.950 0.280 0.000 2.459 312 F HA 0.145 4.672 4.527 -0.000 0.000 0.346 312 F C -0.307 175.582 175.800 0.149 0.000 1.128 312 F CA 0.461 58.444 58.000 -0.028 0.000 1.268 312 F CB 0.837 39.747 39.000 -0.150 0.000 1.161 312 F HN 0.341 nan 8.300 nan 0.000 0.583 313 S N 1.826 117.380 115.700 -0.244 0.000 2.541 313 S HA 0.633 5.103 4.470 -0.000 0.000 0.280 313 S C -0.881 173.741 174.600 0.038 0.000 1.112 313 S CA -0.838 57.395 58.200 0.054 0.000 0.925 313 S CB 1.840 65.031 63.200 -0.016 0.000 1.067 313 S HN 0.757 nan 8.310 nan 0.000 0.479 314 T N -0.604 114.125 114.554 0.293 0.000 2.909 314 T HA 0.441 4.790 4.350 -0.000 0.000 0.299 314 T C 1.131 176.019 174.700 0.313 0.000 1.073 314 T CA -1.100 61.211 62.100 0.353 0.000 0.999 314 T CB 0.936 70.144 68.868 0.566 0.000 1.098 314 T HN 0.832 nan 8.240 nan 0.000 0.477 315 W N 3.096 124.478 121.300 0.136 0.000 2.276 315 W HA -0.245 4.415 4.660 -0.000 0.000 0.307 315 W C 0.471 177.050 176.519 0.100 0.000 1.240 315 W CA 2.299 59.709 57.345 0.108 0.000 1.249 315 W CB -1.298 28.225 29.460 0.104 0.000 1.140 315 W HN 0.807 nan 8.180 nan 0.000 0.519 316 D N -0.121 119.782 120.400 -0.828 0.000 2.319 316 D HA -0.012 4.628 4.640 -0.000 0.000 0.230 316 D C -0.335 175.756 176.300 -0.348 0.000 1.094 316 D CA 0.092 53.589 54.000 -0.839 0.000 0.856 316 D CB -1.024 39.213 40.800 -0.938 0.000 0.915 316 D HN 0.331 nan 8.370 nan 0.000 0.517 317 N N 0.635 119.232 118.700 -0.171 0.000 2.732 317 N HA -0.001 4.739 4.740 -0.000 0.000 0.230 317 N C -1.592 173.863 175.510 -0.092 0.000 1.487 317 N CA -0.375 52.545 53.050 -0.217 0.000 0.765 317 N CB 0.549 38.792 38.487 -0.405 0.000 1.384 317 N HN -0.099 nan 8.380 nan 0.000 0.530 318 D N 0.760 121.114 120.400 -0.076 0.000 2.412 318 D HA 0.055 4.695 4.640 -0.000 0.000 0.257 318 D C -0.352 175.931 176.300 -0.029 0.000 1.217 318 D CA 0.664 54.652 54.000 -0.020 0.000 0.897 318 D CB 0.561 41.352 40.800 -0.016 0.000 1.132 318 D HN 0.495 nan 8.370 nan 0.000 0.493 319 N N 1.961 120.667 118.700 0.010 0.000 2.307 319 N HA 0.094 4.834 4.740 -0.000 0.000 0.248 319 N C -1.368 174.164 175.510 0.036 0.000 1.322 319 N CA -0.550 52.509 53.050 0.015 0.000 0.861 319 N CB 0.640 39.149 38.487 0.037 0.000 1.303 319 N HN 0.418 nan 8.380 nan 0.000 0.498 320 D N -0.547 119.878 120.400 0.042 0.000 2.313 320 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 320 D C 0.525 176.860 176.300 0.058 0.000 1.094 320 D CA -0.501 53.532 54.000 0.054 0.000 0.925 320 D CB 1.047 41.893 40.800 0.076 0.000 1.188 320 D HN -0.246 nan 8.370 nan 0.000 0.430 321 K N 0.783 121.217 120.400 0.058 0.000 2.630 321 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 321 K C -0.569 176.079 176.600 0.081 0.000 1.024 321 K CA -0.161 56.167 56.287 0.068 0.000 1.157 321 K CB -0.874 31.677 32.500 0.085 0.000 0.899 321 K HN 0.464 nan 8.250 nan 0.000 0.501 322 F N 2.225 122.109 119.950 -0.109 0.000 2.443 322 F HA 0.103 4.630 4.527 -0.000 0.000 0.335 322 F C 1.468 177.201 175.800 -0.113 0.000 1.104 322 F CA -1.487 56.416 58.000 -0.163 0.000 1.013 322 F CB 1.117 40.002 39.000 -0.191 0.000 1.136 322 F HN 0.075 nan 8.300 nan 0.000 0.470 323 E N 3.249 122.908 120.200 -0.901 0.000 2.065 323 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 323 E C 1.276 177.416 176.600 -0.766 0.000 1.016 323 E CA 1.411 57.363 56.400 -0.747 0.000 0.818 323 E CB -0.849 28.443 29.700 -0.680 0.000 0.749 323 E HN 0.737 nan 8.360 nan 0.000 0.453 324 G N 1.247 109.198 108.800 -1.415 0.000 3.022 324 G HA2 0.039 3.999 3.960 -0.000 0.000 0.157 324 G HA3 0.039 3.999 3.960 -0.000 0.000 0.157 324 G C -0.290 174.629 174.900 0.030 0.000 1.691 324 G CA -0.005 44.820 45.100 -0.459 0.000 1.079 324 G HN 0.357 nan 8.290 nan 0.000 0.549 325 N N -1.622 117.300 118.700 0.370 0.000 2.581 325 N HA 0.196 4.936 4.740 -0.000 0.000 0.279 325 N C 0.715 176.363 175.510 0.230 0.000 1.124 325 N CA -0.753 52.463 53.050 0.277 0.000 0.833 325 N CB 1.018 39.603 38.487 0.163 0.000 1.338 325 N HN 0.269 nan 8.380 nan 0.000 0.533 326 c N 1.894 120.574 118.600 0.134 0.000 2.413 326 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 326 c C 2.850 176.951 174.090 0.018 0.000 1.228 326 c CA 1.309 57.587 56.329 -0.084 0.000 1.731 326 c CB -1.315 41.080 42.510 -0.191 0.000 2.042 326 c HN 0.908 nan 8.230 nan 0.000 0.468 327 A N 0.474 123.334 122.820 0.067 0.000 1.881 327 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 327 A C 2.091 179.789 177.584 0.189 0.000 1.215 327 A CA 2.518 54.626 52.037 0.120 0.000 0.648 327 A CB -0.913 18.172 19.000 0.141 0.000 0.832 327 A HN 0.748 nan 8.150 nan 0.000 0.455 328 E N -0.705 119.629 120.200 0.224 0.000 2.031 328 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 328 E C 2.271 178.983 176.600 0.186 0.000 0.994 328 E CA 1.364 57.916 56.400 0.254 0.000 0.800 328 E CB -0.202 29.661 29.700 0.272 0.000 0.752 328 E HN 0.775 nan 8.360 nan 0.000 0.447 329 Q N 0.378 120.277 119.800 0.165 0.000 1.927 329 Q HA -0.217 4.123 4.340 -0.000 0.000 0.210 329 Q C 2.020 178.121 176.000 0.169 0.000 1.001 329 Q CA 1.878 57.780 55.803 0.164 0.000 0.862 329 Q CB -0.343 28.484 28.738 0.148 0.000 0.934 329 Q HN 0.297 nan 8.270 nan 0.000 0.420 330 D N -0.513 119.973 120.400 0.143 0.000 2.311 330 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 330 D C 0.396 176.852 176.300 0.261 0.000 0.972 330 D CA 1.234 55.364 54.000 0.216 0.000 0.887 330 D CB -0.364 40.533 40.800 0.161 0.000 0.915 330 D HN 0.555 nan 8.370 nan 0.000 0.497 331 G N 0.232 109.155 108.800 0.205 0.000 2.473 331 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.289 331 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.289 331 G C 0.192 175.222 174.900 0.218 0.000 1.084 331 G CA 0.558 45.764 45.100 0.177 0.000 1.215 331 G HN 0.675 nan 8.290 nan 0.000 0.527 332 S N -0.947 114.899 115.700 0.243 0.000 2.715 332 S HA 0.908 5.378 4.470 -0.000 0.000 0.284 332 S C -0.087 174.618 174.600 0.175 0.000 1.216 332 S CA 0.177 58.553 58.200 0.292 0.000 0.970 332 S CB 1.245 64.653 63.200 0.347 0.000 1.273 332 S HN 2.047 nan 8.310 nan 0.000 0.509 333 G N 0.072 108.854 108.800 -0.030 0.000 2.707 333 G HA2 0.624 4.584 3.960 -0.000 0.000 0.299 333 G HA3 0.624 4.584 3.960 -0.000 0.000 0.299 333 G C -1.564 172.923 174.900 -0.689 0.000 1.442 333 G CA -0.511 44.151 45.100 -0.731 0.000 1.009 333 G HN 0.911 nan 8.290 nan 0.000 0.515 334 W N 3.029 123.315 121.300 -1.689 0.000 3.235 334 W HA 0.188 4.848 4.660 -0.000 0.000 0.318 334 W C -1.380 174.464 176.519 -1.125 0.000 1.124 334 W CA -1.320 55.207 57.345 -1.363 0.000 1.110 334 W CB 0.739 30.042 29.460 -0.261 0.000 1.415 334 W HN 0.520 nan 8.180 nan 0.000 0.563 335 W N 5.901 126.769 121.300 -0.720 0.000 2.229 335 W HA 0.104 4.764 4.660 -0.000 0.000 0.475 335 W C 0.271 176.796 176.519 0.010 0.000 0.936 335 W CA 0.117 57.266 57.345 -0.328 0.000 1.783 335 W CB -0.498 28.759 29.460 -0.338 0.000 1.760 335 W HN -0.082 nan 8.180 nan 0.000 0.318 336 M N 1.532 121.217 119.600 0.142 0.000 2.227 336 M HA 0.130 4.610 4.480 -0.000 0.000 0.316 336 M C 0.838 177.149 176.300 0.019 0.000 1.144 336 M CA 0.107 55.483 55.300 0.127 0.000 1.121 336 M CB 0.770 33.393 32.600 0.039 0.000 1.440 336 M HN 0.254 nan 8.290 nan 0.000 0.473 337 N N 0.878 119.539 118.700 -0.066 0.000 2.342 337 N HA 0.173 4.913 4.740 -0.000 0.000 0.128 337 N C -0.625 174.848 175.510 -0.061 0.000 1.745 337 N CA -0.145 52.857 53.050 -0.080 0.000 1.221 337 N CB 0.409 38.793 38.487 -0.172 0.000 1.349 337 N HN 0.376 nan 8.380 nan 0.000 0.294 338 K N 0.887 121.242 120.400 -0.075 0.000 3.165 338 K HA 0.419 4.739 4.320 -0.000 0.000 0.259 338 K C -0.366 176.018 176.600 -0.361 0.000 1.282 338 K CA 0.053 56.220 56.287 -0.200 0.000 1.259 338 K CB -1.277 31.008 32.500 -0.359 0.000 1.546 338 K HN 0.542 nan 8.250 nan 0.000 0.384 339 c N -1.207 117.194 118.600 -0.332 0.000 5.879 339 c HA -0.222 4.348 4.570 -0.000 0.000 0.328 339 c C -0.413 173.549 174.090 -0.213 0.000 2.431 339 c CA 0.791 56.864 56.329 -0.427 0.000 2.195 339 c CB -1.776 40.256 42.510 -0.797 0.000 3.236 339 c HN 0.942 nan 8.230 nan 0.000 0.264 340 H N -1.272 117.756 119.070 -0.069 0.000 2.951 340 H HA 0.666 5.222 4.556 -0.000 0.000 0.292 340 H C -0.417 175.150 175.328 0.399 0.000 1.412 340 H CA 0.189 56.367 56.048 0.217 0.000 1.206 340 H CB 0.702 30.650 29.762 0.310 0.000 1.862 340 H HN 1.229 nan 8.280 nan 0.000 0.502 341 A N 0.712 124.090 122.820 0.930 0.000 2.141 341 A HA 0.628 4.948 4.320 -0.000 0.000 0.201 341 A C 0.900 178.608 177.584 0.207 0.000 1.344 341 A CA 0.528 52.917 52.037 0.587 0.000 0.971 341 A CB 0.100 19.317 19.000 0.362 0.000 1.035 341 A HN 1.143 nan 8.150 nan 0.000 0.480 342 G N -0.891 108.032 108.800 0.204 0.000 2.626 342 G HA2 0.513 4.473 3.960 -0.000 0.000 0.304 342 G HA3 0.513 4.473 3.960 -0.000 0.000 0.304 342 G C -1.152 173.762 174.900 0.024 0.000 1.385 342 G CA -0.146 44.934 45.100 -0.033 0.000 0.957 342 G HN 0.339 nan 8.290 nan 0.000 0.504 343 H N 4.103 122.900 119.070 -0.456 0.000 2.439 343 H HA 0.202 4.758 4.556 0.000 0.000 0.228 343 H C 0.672 175.452 175.328 -0.913 0.000 1.423 343 H CA -0.576 54.811 56.048 -1.102 0.000 1.386 343 H CB 0.583 29.680 29.762 -1.108 0.000 1.641 343 H HN 0.383 nan 8.280 nan 0.000 0.508 344 L N 0.676 121.284 121.223 -1.026 0.000 2.201 344 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 344 L C 1.229 177.795 176.870 -0.507 0.000 1.105 344 L CA 0.657 55.221 54.840 -0.460 0.000 0.775 344 L CB -0.190 41.917 42.059 0.080 0.000 0.913 344 L HN 0.447 nan 8.230 nan 0.000 0.440 345 N N 0.549 118.856 118.700 -0.656 0.000 2.370 345 N HA 0.056 4.796 4.740 -0.000 0.000 0.198 345 N C 0.969 176.157 175.510 -0.537 0.000 1.156 345 N CA 0.246 53.097 53.050 -0.331 0.000 0.839 345 N CB 0.021 38.654 38.487 0.243 0.000 0.989 345 N HN 0.220 nan 8.380 nan 0.000 0.468 346 G N -0.284 107.913 108.800 -1.005 0.000 2.443 346 G HA2 0.106 4.066 3.960 -0.000 0.000 0.286 346 G HA3 0.106 4.066 3.960 -0.000 0.000 0.286 346 G C -0.147 174.568 174.900 -0.309 0.000 1.393 346 G CA -0.298 44.214 45.100 -0.980 0.000 1.080 346 G HN 0.050 nan 8.290 nan 0.000 0.566 347 V N 0.335 120.196 119.914 -0.089 0.000 2.406 347 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 347 V C -0.289 175.783 176.094 -0.037 0.000 1.043 347 V CA -0.578 61.722 62.300 0.000 0.000 0.915 347 V CB 0.773 32.635 31.823 0.065 0.000 0.988 347 V HN 0.485 nan 8.190 nan 0.000 0.466 348 Y N 5.986 126.202 120.300 -0.140 0.000 2.632 348 Y HA 0.166 4.716 4.550 0.000 0.000 0.329 348 Y C -0.465 175.304 175.900 -0.220 0.000 1.174 348 Y CA -0.048 58.005 58.100 -0.079 0.000 1.469 348 Y CB 0.084 38.530 38.460 -0.023 0.000 1.242 348 Y HN 0.563 nan 8.280 nan 0.000 0.540 349 Y N 4.873 125.112 120.300 -0.101 0.000 2.388 349 Y HA 0.238 4.788 4.550 0.000 0.000 0.328 349 Y C 0.123 175.965 175.900 -0.096 0.000 0.963 349 Y CA -0.982 57.046 58.100 -0.120 0.000 1.240 349 Y CB 0.991 39.189 38.460 -0.436 0.000 1.118 349 Y HN 0.542 nan 8.280 nan 0.000 0.484 350 Q N 1.315 121.209 119.800 0.155 0.000 2.349 350 Q HA 0.344 4.684 4.340 -0.000 0.000 0.287 350 Q C 1.196 176.826 176.000 -0.616 0.000 1.044 350 Q CA 1.994 57.818 55.803 0.036 0.000 0.918 350 Q CB 0.563 29.377 28.738 0.127 0.000 1.242 350 Q HN 0.960 nan 8.270 nan 0.000 0.405 351 G N 1.405 109.332 108.800 -1.456 0.000 2.284 351 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.247 351 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.247 351 G C 0.867 174.731 174.900 -1.726 0.000 1.012 351 G CA 0.482 44.864 45.100 -1.197 0.000 0.618 351 G HN 1.725 nan 8.290 nan 0.000 0.521 352 G N -1.609 105.941 108.800 -2.083 0.000 2.812 352 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 352 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 352 G C 0.582 174.921 174.900 -0.935 0.000 1.275 352 G CA 1.114 45.205 45.100 -1.681 0.000 0.769 352 G HN 1.739 nan 8.290 nan 0.000 0.527 353 T N 1.796 115.923 114.554 -0.711 0.000 2.922 353 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 353 T C -0.270 174.413 174.700 -0.029 0.000 1.005 353 T CA 0.805 62.732 62.100 -0.289 0.000 1.061 353 T CB 1.442 70.165 68.868 -0.241 0.000 1.007 353 T HN 1.237 nan 8.240 nan 0.000 0.502 354 Y N -1.212 118.963 120.300 -0.208 0.000 2.853 354 Y HA 0.773 5.323 4.550 0.000 0.000 0.326 354 Y C -0.874 174.881 175.900 -0.241 0.000 1.384 354 Y CA -1.984 55.985 58.100 -0.218 0.000 1.077 354 Y CB 0.584 38.788 38.460 -0.426 0.000 1.395 354 Y HN 0.730 nan 8.280 nan 0.000 0.451 355 S N -0.626 114.815 115.700 -0.433 0.000 2.588 355 S HA 0.321 4.791 4.470 -0.000 0.000 0.269 355 S C 0.265 174.546 174.600 -0.533 0.000 1.157 355 S CA -0.608 57.127 58.200 -0.775 0.000 0.824 355 S CB 2.213 65.071 63.200 -0.570 0.000 1.126 355 S HN 1.062 nan 8.310 nan 0.000 0.464 356 K N 0.711 120.754 120.400 -0.596 0.000 2.097 356 K HA -0.293 4.027 4.320 -0.000 0.000 0.214 356 K C 2.130 178.645 176.600 -0.142 0.000 1.052 356 K CA 2.235 58.376 56.287 -0.244 0.000 0.932 356 K CB -1.033 31.326 32.500 -0.236 0.000 0.716 356 K HN 0.762 nan 8.250 nan 0.000 0.455 357 A N 0.902 123.621 122.820 -0.168 0.000 1.869 357 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 357 A C 2.097 179.670 177.584 -0.020 0.000 1.203 357 A CA 2.851 54.834 52.037 -0.091 0.000 0.638 357 A CB -1.043 17.896 19.000 -0.101 0.000 0.831 357 A HN 0.636 nan 8.150 nan 0.000 0.450 358 S N -0.529 115.180 115.700 0.015 0.000 2.555 358 S HA 0.057 4.527 4.470 -0.000 0.000 0.230 358 S C 0.862 175.596 174.600 0.224 0.000 0.978 358 S CA 0.752 59.032 58.200 0.134 0.000 0.934 358 S CB -1.191 62.141 63.200 0.220 0.000 0.766 358 S HN 0.831 nan 8.310 nan 0.000 0.533 359 T N -0.406 114.248 114.554 0.166 0.000 2.882 359 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 359 T C -1.961 172.818 174.700 0.132 0.000 0.992 359 T CA -1.814 60.417 62.100 0.218 0.000 1.076 359 T CB 1.260 70.252 68.868 0.206 0.000 0.961 359 T HN -0.141 nan 8.240 nan 0.000 0.490 360 P HA -0.092 nan 4.420 nan 0.000 0.211 360 P C 0.033 177.362 177.300 0.047 0.000 1.181 360 P CA 1.216 64.372 63.100 0.094 0.000 0.929 360 P CB -0.116 31.653 31.700 0.114 0.000 0.789 361 N N -1.360 117.368 118.700 0.046 0.000 3.040 361 N HA 0.396 5.136 4.740 -0.000 0.000 0.305 361 N C 0.703 176.070 175.510 -0.239 0.000 1.611 361 N CA 0.230 53.247 53.050 -0.055 0.000 1.049 361 N CB -0.268 38.226 38.487 0.012 0.000 1.342 361 N HN 0.093 nan 8.380 nan 0.000 0.497 362 G N -0.054 108.642 108.800 -0.173 0.000 2.302 362 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.292 362 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.292 362 G C -0.491 174.313 174.900 -0.159 0.000 1.005 362 G CA 0.961 45.936 45.100 -0.208 0.000 0.708 362 G HN 0.427 nan 8.290 nan 0.000 0.527 363 Y N 0.958 121.297 120.300 0.064 0.000 2.360 363 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 363 Y C 0.508 176.463 175.900 0.092 0.000 1.039 363 Y CA -2.060 56.055 58.100 0.025 0.000 1.109 363 Y CB 1.047 39.468 38.460 -0.065 0.000 1.201 363 Y HN 0.242 nan 8.280 nan 0.000 0.458 364 D N 1.257 121.780 120.400 0.205 0.000 2.389 364 D HA -0.065 4.575 4.640 -0.000 0.000 0.263 364 D C -0.019 176.484 176.300 0.339 0.000 1.255 364 D CA 0.094 54.188 54.000 0.157 0.000 0.914 364 D CB 0.164 40.819 40.800 -0.242 0.000 1.116 364 D HN 0.911 nan 8.370 nan 0.000 0.502 365 N N 1.217 120.205 118.700 0.480 0.000 2.171 365 N HA 0.144 4.884 4.740 -0.000 0.000 0.212 365 N C 0.950 176.713 175.510 0.422 0.000 1.184 365 N CA -0.839 52.513 53.050 0.503 0.000 0.888 365 N CB 0.651 39.407 38.487 0.448 0.000 1.038 365 N HN 0.353 nan 8.380 nan 0.000 0.517 366 G N 0.904 109.883 108.800 0.300 0.000 2.667 366 G HA2 0.288 4.248 3.960 -0.000 0.000 0.250 366 G HA3 0.288 4.248 3.960 -0.000 0.000 0.250 366 G C -0.018 174.830 174.900 -0.086 0.000 1.212 366 G CA -0.688 44.400 45.100 -0.019 0.000 0.874 366 G HN 0.257 nan 8.290 nan 0.000 0.561 367 I N 1.453 121.919 120.570 -0.172 0.000 2.453 367 I HA 0.109 4.279 4.170 -0.000 0.000 0.300 367 I C 0.631 176.711 176.117 -0.061 0.000 1.159 367 I CA 0.421 61.582 61.300 -0.232 0.000 1.379 367 I CB -0.763 37.090 38.000 -0.245 0.000 1.460 367 I HN 0.296 nan 8.210 nan 0.000 0.601 368 I N 3.039 123.594 120.570 -0.026 0.000 2.797 368 I HA 0.542 4.712 4.170 -0.000 0.000 0.307 368 I C -0.948 175.296 176.117 0.211 0.000 1.033 368 I CA -0.649 60.715 61.300 0.107 0.000 1.071 368 I CB 2.729 40.789 38.000 0.100 0.000 1.255 368 I HN 0.584 nan 8.210 nan 0.000 0.445 369 W N 5.029 126.323 121.300 -0.011 0.000 1.851 369 W HA 0.409 5.069 4.660 0.000 0.000 0.303 369 W C 0.625 177.080 176.519 -0.107 0.000 0.969 369 W CA -0.187 57.137 57.345 -0.036 0.000 1.537 369 W CB 1.652 31.102 29.460 -0.017 0.000 1.682 369 W HN 0.972 nan 8.180 nan 0.000 0.367 370 A N 1.210 123.849 122.820 -0.302 0.000 2.016 370 A HA -0.403 3.917 4.320 -0.000 0.000 0.225 370 A C 2.031 178.977 177.584 -1.065 0.000 1.230 370 A CA 3.450 55.049 52.037 -0.730 0.000 0.678 370 A CB -1.072 17.308 19.000 -1.033 0.000 0.826 370 A HN 0.618 nan 8.150 nan 0.000 0.484 371 T N -6.075 108.040 114.554 -0.732 0.000 3.035 371 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 371 T C 1.367 176.089 174.700 0.035 0.000 1.109 371 T CA 1.372 63.269 62.100 -0.338 0.000 1.119 371 T CB -0.203 68.580 68.868 -0.142 0.000 0.900 371 T HN 0.643 nan 8.240 nan 0.000 0.503 372 W N 1.657 122.906 121.300 -0.084 0.000 2.924 372 W HA 0.450 5.110 4.660 -0.000 0.000 0.273 372 W C 0.473 176.934 176.519 -0.095 0.000 1.046 372 W CA 0.151 57.487 57.345 -0.015 0.000 1.788 372 W CB 0.419 29.928 29.460 0.082 0.000 1.127 372 W HN -0.141 nan 8.180 nan 0.000 0.571 373 K N 0.035 120.403 120.400 -0.053 0.000 2.303 373 K HA 0.314 4.634 4.320 -0.000 0.000 0.233 373 K C 0.330 176.863 176.600 -0.112 0.000 1.046 373 K CA -0.131 55.987 56.287 -0.283 0.000 0.895 373 K CB 0.469 32.667 32.500 -0.504 0.000 1.220 373 K HN -0.005 nan 8.250 nan 0.000 0.470 374 T N -1.877 112.664 114.554 -0.022 0.000 2.698 374 T HA 0.092 4.442 4.350 -0.000 0.000 0.295 374 T C 1.233 175.967 174.700 0.058 0.000 1.007 374 T CA -0.155 61.972 62.100 0.045 0.000 0.980 374 T CB 0.509 69.474 68.868 0.161 0.000 1.036 374 T HN 0.677 nan 8.240 nan 0.000 0.526 375 R N -0.610 119.871 120.500 -0.031 0.000 2.280 375 R HA 0.023 4.363 4.340 -0.000 0.000 0.207 375 R C 0.642 176.805 176.300 -0.229 0.000 1.043 375 R CA 0.510 56.510 56.100 -0.168 0.000 1.006 375 R CB -0.004 30.027 30.300 -0.447 0.000 0.885 375 R HN 0.675 nan 8.270 nan 0.000 0.467 376 W N 0.536 121.917 121.300 0.136 0.000 3.015 376 W HA 0.279 4.939 4.660 -0.000 0.000 0.429 376 W C -0.909 175.827 176.519 0.362 0.000 0.976 376 W CA -0.927 56.442 57.345 0.041 0.000 2.086 376 W CB -0.222 29.086 29.460 -0.253 0.000 1.125 376 W HN 0.002 nan 8.180 nan 0.000 0.721 377 Y N 0.687 121.214 120.300 0.379 0.000 2.373 377 Y HA 0.382 4.933 4.550 -0.000 0.000 0.336 377 Y C -0.322 175.655 175.900 0.129 0.000 0.979 377 Y CA -0.495 57.725 58.100 0.200 0.000 1.080 377 Y CB 1.685 40.206 38.460 0.103 0.000 1.190 377 Y HN -0.263 nan 8.280 nan 0.000 0.446 378 S N 8.343 124.172 115.700 0.215 0.000 2.667 378 S HA 0.396 4.866 4.470 -0.000 0.000 0.304 378 S C -0.454 174.359 174.600 0.354 0.000 1.135 378 S CA -1.003 57.280 58.200 0.137 0.000 1.125 378 S CB -0.098 62.987 63.200 -0.192 0.000 0.996 378 S HN 0.684 nan 8.310 nan 0.000 0.474 379 M N 3.371 123.209 119.600 0.397 0.000 2.034 379 M HA -0.119 4.361 4.480 -0.000 0.000 0.344 379 M C 1.320 177.674 176.300 0.089 0.000 0.865 379 M CA 0.914 56.401 55.300 0.312 0.000 0.794 379 M CB -0.502 32.152 32.600 0.090 0.000 1.507 379 M HN 0.740 nan 8.290 nan 0.000 0.459 380 K N 1.110 121.285 120.400 -0.374 0.000 2.202 380 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 380 K C 0.036 176.393 176.600 -0.405 0.000 1.051 380 K CA 0.957 56.635 56.287 -1.015 0.000 0.977 380 K CB 0.565 32.103 32.500 -1.603 0.000 0.792 380 K HN 0.566 nan 8.250 nan 0.000 0.469 381 K N 0.310 120.553 120.400 -0.262 0.000 2.422 381 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 381 K C -1.348 175.156 176.600 -0.160 0.000 0.933 381 K CA -0.578 55.611 56.287 -0.163 0.000 0.798 381 K CB 2.384 34.787 32.500 -0.163 0.000 1.238 381 K HN -0.176 nan 8.250 nan 0.000 0.428 382 T N 0.548 115.011 114.554 -0.152 0.000 2.909 382 T HA 0.498 4.848 4.350 -0.000 0.000 0.299 382 T C -1.545 173.035 174.700 -0.200 0.000 1.073 382 T CA -0.486 61.502 62.100 -0.186 0.000 0.999 382 T CB 1.741 70.511 68.868 -0.162 0.000 1.098 382 T HN 0.637 nan 8.240 nan 0.000 0.477 383 T N 3.208 117.613 114.554 -0.249 0.000 3.578 383 T HA 0.519 4.869 4.350 -0.000 0.000 0.343 383 T C -1.499 172.985 174.700 -0.360 0.000 1.126 383 T CA -0.634 61.296 62.100 -0.283 0.000 1.092 383 T CB 0.467 69.178 68.868 -0.261 0.000 1.160 383 T HN 0.496 nan 8.240 nan 0.000 0.469 384 M N 5.819 125.149 119.600 -0.450 0.000 2.072 384 M HA 0.482 4.962 4.480 -0.000 0.000 0.331 384 M C -0.263 175.483 176.300 -0.923 0.000 1.004 384 M CA -0.737 54.153 55.300 -0.683 0.000 0.952 384 M CB 1.618 33.765 32.600 -0.754 0.000 1.511 384 M HN 0.618 nan 8.290 nan 0.000 0.422 385 K N 3.994 124.044 120.400 -0.584 0.000 2.444 385 K HA 0.936 5.256 4.320 -0.000 0.000 0.252 385 K C -1.138 175.496 176.600 0.056 0.000 0.993 385 K CA -0.936 55.192 56.287 -0.265 0.000 0.847 385 K CB 2.467 34.880 32.500 -0.144 0.000 1.340 385 K HN 0.752 nan 8.250 nan 0.000 0.446 386 I N -1.523 119.241 120.570 0.324 0.000 2.934 386 I HA 0.719 4.889 4.170 -0.000 0.000 0.306 386 I C -1.002 175.322 176.117 0.346 0.000 1.110 386 I CA -1.359 60.181 61.300 0.400 0.000 1.019 386 I CB 2.101 40.275 38.000 0.291 0.000 1.227 386 I HN 0.793 nan 8.210 nan 0.000 0.434 387 I N 2.839 123.529 120.570 0.199 0.000 2.787 387 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 387 I C -2.764 173.320 176.117 -0.056 0.000 1.365 387 I CA -1.936 59.266 61.300 -0.163 0.000 1.029 387 I CB 3.177 40.515 38.000 -1.103 0.000 1.313 387 I HN 0.394 nan 8.210 nan 0.000 0.431 388 P HA -0.052 nan 4.420 nan 0.000 0.260 388 P C 0.209 177.428 177.300 -0.135 0.000 1.172 388 P CA 0.336 63.198 63.100 -0.397 0.000 0.760 388 P CB 0.150 31.591 31.700 -0.432 0.000 0.773 389 F N 4.969 124.824 119.950 -0.159 0.000 2.236 389 F HA -0.210 4.317 4.527 -0.000 0.000 0.302 389 F C 1.588 177.328 175.800 -0.100 0.000 1.073 389 F CA 1.324 59.272 58.000 -0.087 0.000 1.336 389 F CB -0.527 38.456 39.000 -0.028 0.000 1.040 389 F HN 0.342 nan 8.300 nan 0.000 0.507 390 N N 0.789 119.360 118.700 -0.214 0.000 2.585 390 N HA -0.091 4.649 4.740 -0.000 0.000 0.213 390 N C 0.255 175.585 175.510 -0.301 0.000 1.385 390 N CA 0.237 53.112 53.050 -0.292 0.000 0.871 390 N CB -0.242 38.142 38.487 -0.172 0.000 1.154 390 N HN 0.355 nan 8.380 nan 0.000 0.474 391 R N 0.000 120.290 120.500 -0.349 0.000 2.786 391 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 391 R CA 0.000 55.931 56.100 -0.281 0.000 0.921 391 R CB 0.000 30.122 30.300 -0.297 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535