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 1rf0_1_C DATA FIRST_RESID 96 DATA SEQUENCE YEASILTHDS SIRYLQEIYN SNNQKIVNLK EKVAQLAAQC QEPCKDTVQI DATA SEQUENCE HDITGKDcQD IANKGAKQSG LYFIKPLKAN QQFLVYcEID GSGNGWTVFQ DATA SEQUENCE KRLDGSVDFK KNWIQYKEGF GHLSPTGTTE FWLGNEKIHL ISTQSAIPYA DATA SEQUENCE LRVELEDWNG RTSTADYAMF KVGPEADKYR LTYAYFAGGD AGDAFDGFDF DATA SEQUENCE GDDPSDKFFT SHNGMQFSTW DNDNDKFEGN cAEQDGSGWW MNKcHAGHLN DATA SEQUENCE GVYYQGGTYS KASTPNGYDN GIIWATWKTR WYSMKKTTMK IIPFNRLT 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 96 Y HA 0.000 nan 4.550 nan 0.000 0.201 96 Y C 0.000 175.911 175.900 0.019 0.000 1.272 96 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 96 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 97 E N 0.374 120.512 120.200 -0.104 0.000 7.503 97 E HA 0.246 4.581 4.350 -0.025 0.000 0.240 97 E C -0.406 175.970 176.600 -0.373 0.000 0.847 97 E CA 0.561 56.837 56.400 -0.205 0.000 1.600 97 E CB -0.979 28.598 29.700 -0.205 0.000 0.902 97 E HN 0.772 nan 8.360 nan 0.000 0.263 98 A N 2.746 125.506 122.820 -0.099 0.000 2.336 98 A HA 0.725 5.030 4.320 -0.025 0.000 0.291 98 A C 0.433 177.966 177.584 -0.085 0.000 1.266 98 A CA 0.208 52.215 52.037 -0.050 0.000 0.891 98 A CB 1.261 20.297 19.000 0.060 0.000 1.366 98 A HN 0.567 nan 8.150 nan 0.000 0.507 99 S N -1.314 114.348 115.700 -0.063 0.000 2.558 99 S HA 0.049 4.504 4.470 -0.025 0.000 0.291 99 S C 0.942 175.418 174.600 -0.207 0.000 1.306 99 S CA -0.078 58.058 58.200 -0.106 0.000 1.056 99 S CB -0.458 62.703 63.200 -0.065 0.000 0.836 99 S HN 0.396 nan 8.310 nan 0.000 0.504 100 I N 4.946 125.328 120.570 -0.312 0.000 3.334 100 I HA -0.055 4.100 4.170 -0.025 0.000 0.282 100 I C 1.204 177.050 176.117 -0.452 0.000 1.313 100 I CA 0.499 61.407 61.300 -0.654 0.000 1.396 100 I CB -0.315 37.420 38.000 -0.441 0.000 1.054 100 I HN 0.604 nan 8.210 nan 0.000 0.495 101 L N -0.462 120.631 121.223 -0.218 0.000 2.477 101 L HA 0.020 4.345 4.340 -0.025 0.000 0.220 101 L C 2.273 179.116 176.870 -0.045 0.000 1.106 101 L CA 0.533 55.312 54.840 -0.103 0.000 0.851 101 L CB -0.564 41.458 42.059 -0.062 0.000 0.994 101 L HN 0.145 nan 8.230 nan 0.000 0.462 102 T N -1.536 112.992 114.554 -0.042 0.000 2.857 102 T HA -0.117 4.218 4.350 -0.025 0.000 0.266 102 T C 1.640 176.424 174.700 0.140 0.000 1.048 102 T CA 0.942 63.070 62.100 0.046 0.000 1.139 102 T CB -0.241 68.666 68.868 0.064 0.000 0.874 102 T HN 0.430 nan 8.240 nan 0.000 0.455 103 H N 1.131 120.203 119.070 0.005 0.000 2.255 103 H HA -0.181 4.360 4.556 -0.025 0.000 0.290 103 H C 2.251 177.589 175.328 0.018 0.000 1.087 103 H CA 1.513 57.566 56.048 0.009 0.000 1.213 103 H CB -0.256 29.506 29.762 0.001 0.000 1.349 103 H HN 0.294 nan 8.280 nan 0.000 0.487 104 D N -0.031 120.463 120.400 0.156 0.000 2.170 104 D HA -0.159 4.466 4.640 -0.025 0.000 0.193 104 D C 2.323 178.671 176.300 0.080 0.000 1.004 104 D CA 1.728 55.781 54.000 0.089 0.000 0.860 104 D CB -0.162 40.673 40.800 0.058 0.000 0.931 104 D HN 0.211 nan 8.370 nan 0.000 0.448 105 S N -0.565 115.184 115.700 0.082 0.000 2.335 105 S HA -0.094 4.360 4.470 -0.025 0.000 0.217 105 S C 2.143 176.811 174.600 0.113 0.000 1.032 105 S CA 0.987 59.235 58.200 0.081 0.000 0.985 105 S CB -0.291 62.944 63.200 0.059 0.000 0.896 105 S HN 0.169 nan 8.310 nan 0.000 0.445 106 S N 1.714 117.481 115.700 0.112 0.000 2.400 106 S HA -0.045 4.410 4.470 -0.025 0.000 0.232 106 S C 1.756 176.433 174.600 0.129 0.000 1.025 106 S CA 0.857 59.138 58.200 0.135 0.000 0.993 106 S CB -0.413 62.846 63.200 0.099 0.000 0.808 106 S HN 0.313 nan 8.310 nan 0.000 0.478 107 I N 1.612 122.231 120.570 0.081 0.000 2.252 107 I HA -0.092 4.063 4.170 -0.025 0.000 0.245 107 I C 2.390 178.536 176.117 0.048 0.000 1.102 107 I CA 1.369 62.694 61.300 0.041 0.000 1.385 107 I CB -1.021 36.994 38.000 0.026 0.000 1.064 107 I HN 0.277 nan 8.210 nan 0.000 0.414 108 R N -0.627 119.917 120.500 0.074 0.000 2.115 108 R HA -0.180 4.145 4.340 -0.025 0.000 0.226 108 R C 2.334 178.684 176.300 0.084 0.000 1.100 108 R CA 0.960 57.101 56.100 0.068 0.000 0.980 108 R CB -0.408 29.935 30.300 0.072 0.000 0.875 108 R HN 0.309 nan 8.270 nan 0.000 0.445 109 Y N 1.473 121.789 120.300 0.026 0.000 2.242 109 Y HA -0.123 4.415 4.550 -0.020 0.000 0.291 109 Y C 1.786 177.707 175.900 0.036 0.000 1.137 109 Y CA 1.284 59.401 58.100 0.029 0.000 1.181 109 Y CB -0.144 38.331 38.460 0.025 0.000 0.989 109 Y HN -0.062 nan 8.280 nan 0.000 0.527 110 L N -0.203 120.964 121.223 -0.094 0.000 2.093 110 L HA -0.220 4.105 4.340 -0.025 0.000 0.208 110 L C 2.363 179.169 176.870 -0.106 0.000 1.085 110 L CA 1.368 56.120 54.840 -0.147 0.000 0.755 110 L CB -0.623 41.422 42.059 -0.022 0.000 0.904 110 L HN 0.271 nan 8.230 nan 0.000 0.435 111 Q N -0.086 119.685 119.800 -0.049 0.000 2.226 111 Q HA -0.218 4.107 4.340 -0.025 0.000 0.204 111 Q C 1.961 177.979 176.000 0.029 0.000 0.975 111 Q CA 1.323 57.139 55.803 0.022 0.000 0.866 111 Q CB 0.005 28.755 28.738 0.019 0.000 0.915 111 Q HN 0.564 nan 8.270 nan 0.000 0.440 112 E N 0.734 120.880 120.200 -0.090 0.000 2.028 112 E HA -0.140 4.195 4.350 -0.025 0.000 0.190 112 E C 1.978 178.490 176.600 -0.146 0.000 0.984 112 E CA 1.138 57.469 56.400 -0.114 0.000 0.800 112 E CB -0.148 29.459 29.700 -0.154 0.000 0.758 112 E HN 0.491 nan 8.360 nan 0.000 0.448 113 I N -0.894 119.516 120.570 -0.267 0.000 3.334 113 I HA -0.115 4.040 4.170 -0.025 0.000 0.282 113 I C 2.053 178.128 176.117 -0.069 0.000 1.313 113 I CA 0.790 61.976 61.300 -0.190 0.000 1.396 113 I CB -0.239 37.608 38.000 -0.255 0.000 1.054 113 I HN 0.070 nan 8.210 nan 0.000 0.495 114 Y N 2.414 122.635 120.300 -0.132 0.000 2.301 114 Y HA 0.092 4.639 4.550 -0.006 0.000 0.295 114 Y C 1.935 177.798 175.900 -0.062 0.000 1.126 114 Y CA 1.250 59.300 58.100 -0.083 0.000 1.154 114 Y CB -0.290 38.127 38.460 -0.073 0.000 1.075 114 Y HN 0.078 nan 8.280 nan 0.000 0.534 115 N N -0.422 118.140 118.700 -0.229 0.000 2.270 115 N HA -0.130 4.595 4.740 -0.025 0.000 0.181 115 N C 2.031 177.413 175.510 -0.213 0.000 1.016 115 N CA 1.290 54.175 53.050 -0.275 0.000 0.870 115 N CB -0.385 38.060 38.487 -0.070 0.000 0.979 115 N HN 0.326 nan 8.380 nan 0.000 0.431 116 S N 0.627 116.239 115.700 -0.146 0.000 2.348 116 S HA -0.086 4.369 4.470 -0.025 0.000 0.221 116 S C 1.648 176.171 174.600 -0.128 0.000 1.033 116 S CA 1.344 59.478 58.200 -0.109 0.000 1.010 116 S CB -0.432 62.719 63.200 -0.082 0.000 0.891 116 S HN 0.350 nan 8.310 nan 0.000 0.442 117 N N 0.824 119.433 118.700 -0.152 0.000 2.069 117 N HA -0.135 4.590 4.740 -0.025 0.000 0.191 117 N C 1.568 176.974 175.510 -0.173 0.000 1.031 117 N CA 1.510 54.476 53.050 -0.139 0.000 0.852 117 N CB -0.353 38.060 38.487 -0.123 0.000 1.018 117 N HN 0.395 nan 8.380 nan 0.000 0.423 118 N N 0.782 119.309 118.700 -0.288 0.000 2.205 118 N HA -0.176 4.549 4.740 -0.025 0.000 0.186 118 N C 1.699 177.114 175.510 -0.159 0.000 1.015 118 N CA 0.899 53.790 53.050 -0.265 0.000 0.862 118 N CB -0.135 38.106 38.487 -0.410 0.000 0.986 118 N HN 0.233 nan 8.380 nan 0.000 0.429 119 Q N 1.057 120.772 119.800 -0.142 0.000 2.020 119 Q HA 0.040 4.365 4.340 -0.025 0.000 0.198 119 Q C 1.445 177.403 176.000 -0.070 0.000 0.974 119 Q CA 1.583 57.331 55.803 -0.091 0.000 0.829 119 Q CB -0.003 28.688 28.738 -0.078 0.000 0.894 119 Q HN 0.226 nan 8.270 nan 0.000 0.433 120 K N -0.103 120.255 120.400 -0.071 0.000 2.152 120 K HA -0.129 4.176 4.320 -0.025 0.000 0.206 120 K C 2.005 178.576 176.600 -0.048 0.000 1.048 120 K CA 1.405 57.661 56.287 -0.051 0.000 0.933 120 K CB -0.226 32.245 32.500 -0.048 0.000 0.721 120 K HN 0.305 nan 8.250 nan 0.000 0.447 121 I N 0.552 121.085 120.570 -0.061 0.000 2.394 121 I HA -0.224 3.930 4.170 -0.025 0.000 0.251 121 I C 2.038 178.129 176.117 -0.043 0.000 1.136 121 I CA 0.892 62.161 61.300 -0.051 0.000 1.425 121 I CB -0.078 37.885 38.000 -0.063 0.000 1.079 121 I HN -0.056 nan 8.210 nan 0.000 0.425 122 V N 0.940 120.826 119.914 -0.048 0.000 2.453 122 V HA -0.195 3.910 4.120 -0.025 0.000 0.247 122 V C 2.018 178.094 176.094 -0.030 0.000 1.048 122 V CA 1.603 63.881 62.300 -0.038 0.000 1.049 122 V CB -0.808 30.991 31.823 -0.041 0.000 0.672 122 V HN 0.422 nan 8.190 nan 0.000 0.457 123 N N 0.347 119.029 118.700 -0.031 0.000 2.188 123 N HA -0.109 4.616 4.740 -0.025 0.000 0.184 123 N C 1.604 177.102 175.510 -0.021 0.000 1.018 123 N CA 1.068 54.104 53.050 -0.024 0.000 0.858 123 N CB -0.504 37.968 38.487 -0.024 0.000 0.989 123 N HN 0.379 nan 8.380 nan 0.000 0.426 124 L N 1.507 122.716 121.223 -0.023 0.000 2.017 124 L HA -0.055 4.270 4.340 -0.025 0.000 0.208 124 L C 1.671 178.531 176.870 -0.016 0.000 1.073 124 L CA 1.761 56.590 54.840 -0.019 0.000 0.745 124 L CB -0.378 41.669 42.059 -0.020 0.000 0.894 124 L HN -0.002 nan 8.230 nan 0.000 0.432 125 K N -0.548 119.841 120.400 -0.018 0.000 2.280 125 K HA -0.152 4.153 4.320 -0.025 0.000 0.202 125 K C 1.860 178.452 176.600 -0.013 0.000 1.047 125 K CA 1.471 57.748 56.287 -0.015 0.000 0.942 125 K CB -0.029 32.461 32.500 -0.017 0.000 0.739 125 K HN 0.543 nan 8.250 nan 0.000 0.457 126 E N 0.467 120.659 120.200 -0.014 0.000 2.076 126 E HA -0.098 4.237 4.350 -0.025 0.000 0.190 126 E C 1.791 178.384 176.600 -0.011 0.000 0.979 126 E CA 0.711 57.103 56.400 -0.012 0.000 0.807 126 E CB 0.135 29.827 29.700 -0.013 0.000 0.761 126 E HN 0.168 nan 8.360 nan 0.000 0.454 127 K N 0.705 121.099 120.400 -0.011 0.000 2.097 127 K HA -0.103 4.202 4.320 -0.025 0.000 0.206 127 K C 2.122 178.717 176.600 -0.009 0.000 1.049 127 K CA 0.924 57.205 56.287 -0.010 0.000 0.933 127 K CB 0.008 32.502 32.500 -0.010 0.000 0.717 127 K HN -0.029 nan 8.250 nan 0.000 0.442 128 V N 1.106 121.014 119.914 -0.009 0.000 2.490 128 V HA -0.242 3.863 4.120 -0.025 0.000 0.250 128 V C 2.247 178.337 176.094 -0.008 0.000 1.061 128 V CA 1.895 64.190 62.300 -0.008 0.000 1.064 128 V CB -0.567 31.251 31.823 -0.009 0.000 0.670 128 V HN 0.345 nan 8.190 nan 0.000 0.461 129 A N -0.376 122.439 122.820 -0.008 0.000 1.873 129 A HA -0.262 4.043 4.320 -0.025 0.000 0.215 129 A C 2.191 179.771 177.584 -0.007 0.000 1.186 129 A CA 1.773 53.805 52.037 -0.007 0.000 0.616 129 A CB -0.454 18.541 19.000 -0.008 0.000 0.823 129 A HN 0.599 nan 8.150 nan 0.000 0.442 130 Q N -0.907 118.889 119.800 -0.007 0.000 2.096 130 Q HA -0.186 4.139 4.340 -0.025 0.000 0.204 130 Q C 2.089 178.085 176.000 -0.006 0.000 0.982 130 Q CA 1.498 57.297 55.803 -0.007 0.000 0.850 130 Q CB -0.440 28.293 28.738 -0.007 0.000 0.901 130 Q HN 0.604 nan 8.270 nan 0.000 0.422 131 L N 0.822 122.042 121.223 -0.006 0.000 2.017 131 L HA -0.125 4.200 4.340 -0.025 0.000 0.208 131 L C 2.220 179.087 176.870 -0.006 0.000 1.073 131 L CA 2.196 57.032 54.840 -0.006 0.000 0.745 131 L CB -0.882 41.173 42.059 -0.006 0.000 0.894 131 L HN 0.126 nan 8.230 nan 0.000 0.432 132 A N -0.290 122.526 122.820 -0.006 0.000 1.940 132 A HA -0.106 4.199 4.320 -0.025 0.000 0.219 132 A C 2.351 179.932 177.584 -0.005 0.000 1.176 132 A CA 1.729 53.763 52.037 -0.005 0.000 0.631 132 A CB -1.208 17.789 19.000 -0.005 0.000 0.814 132 A HN 0.625 nan 8.150 nan 0.000 0.446 133 A N -1.991 120.825 122.820 -0.006 0.000 2.209 133 A HA -0.006 4.299 4.320 -0.025 0.000 0.212 133 A C 1.893 179.474 177.584 -0.006 0.000 1.158 133 A CA 1.118 53.151 52.037 -0.006 0.000 0.742 133 A CB -0.176 18.821 19.000 -0.006 0.000 0.790 133 A HN 0.445 nan 8.150 nan 0.000 0.472 134 Q N -1.584 118.212 119.800 -0.006 0.000 2.282 134 Q HA 0.120 4.444 4.340 -0.025 0.000 0.206 134 Q C 0.048 176.044 176.000 -0.006 0.000 0.878 134 Q CA 0.343 56.142 55.803 -0.006 0.000 0.944 134 Q CB 0.280 29.015 28.738 -0.006 0.000 1.100 134 Q HN 0.614 nan 8.270 nan 0.000 0.509 135 C N 1.141 120.438 119.300 -0.006 0.000 2.741 135 C HA 0.336 4.780 4.460 -0.025 0.000 0.267 135 C C 1.455 176.441 174.990 -0.005 0.000 1.549 135 C CA -0.529 58.485 59.018 -0.006 0.000 1.772 135 C CB -0.009 27.728 27.740 -0.005 0.000 2.962 135 C HN 0.298 nan 8.230 nan 0.000 0.514 136 Q N 0.408 120.205 119.800 -0.006 0.000 2.394 136 Q HA 0.153 4.478 4.340 -0.025 0.000 0.218 136 Q C 0.797 176.794 176.000 -0.006 0.000 0.907 136 Q CA 0.615 56.415 55.803 -0.005 0.000 0.919 136 Q CB 0.288 29.023 28.738 -0.005 0.000 1.051 136 Q HN 0.611 nan 8.270 nan 0.000 0.538 137 E N 2.136 122.332 120.200 -0.007 0.000 2.409 137 E HA 0.199 4.534 4.350 -0.025 0.000 0.257 137 E C -1.863 174.732 176.600 -0.008 0.000 1.150 137 E CA -1.128 55.267 56.400 -0.008 0.000 0.942 137 E CB -0.059 29.636 29.700 -0.009 0.000 0.979 137 E HN 0.087 nan 8.360 nan 0.000 0.447 138 P HA 0.295 nan 4.420 nan 0.000 0.284 138 P C -0.710 176.585 177.300 -0.010 0.000 1.287 138 P CA -0.627 62.468 63.100 -0.008 0.000 0.824 138 P CB 0.666 32.361 31.700 -0.008 0.000 1.180 139 C N 0.544 119.838 119.300 -0.010 0.000 2.662 139 C HA 0.184 4.628 4.460 -0.025 0.000 0.420 139 C C 0.923 175.905 174.990 -0.014 0.000 1.314 139 C CA -0.004 59.007 59.018 -0.012 0.000 1.963 139 C CB -1.136 26.597 27.740 -0.012 0.000 2.686 139 C HN 0.454 nan 8.230 nan 0.000 0.609 140 K N 2.142 122.533 120.400 -0.016 0.000 2.339 140 K HA 0.128 4.433 4.320 -0.025 0.000 0.286 140 K C -0.109 176.478 176.600 -0.022 0.000 1.050 140 K CA 0.278 56.554 56.287 -0.019 0.000 0.956 140 K CB 0.297 32.786 32.500 -0.020 0.000 0.990 140 K HN 0.634 nan 8.250 nan 0.000 0.475 141 D N 2.429 122.814 120.400 -0.025 0.000 2.249 141 D HA 0.019 4.644 4.640 -0.025 0.000 0.246 141 D C 0.658 176.938 176.300 -0.033 0.000 1.114 141 D CA -0.067 53.916 54.000 -0.028 0.000 0.854 141 D CB 1.488 42.271 40.800 -0.028 0.000 1.132 141 D HN 0.744 nan 8.370 nan 0.000 0.461 142 T N 0.177 114.712 114.554 -0.032 0.000 2.881 142 T HA -0.097 4.237 4.350 -0.025 0.000 0.270 142 T C 1.250 175.927 174.700 -0.039 0.000 1.068 142 T CA 0.507 62.588 62.100 -0.032 0.000 1.131 142 T CB -0.150 68.701 68.868 -0.027 0.000 0.871 142 T HN 0.207 nan 8.240 nan 0.000 0.479 143 V N 0.595 120.484 119.914 -0.041 0.000 2.509 143 V HA 0.624 4.729 4.120 -0.025 0.000 0.284 143 V C -0.934 175.122 176.094 -0.064 0.000 1.047 143 V CA -0.738 61.533 62.300 -0.047 0.000 0.952 143 V CB 1.261 33.059 31.823 -0.041 0.000 0.988 143 V HN 0.560 nan 8.190 nan 0.000 0.469 144 Q N 4.371 124.116 119.800 -0.092 0.000 2.565 144 Q HA 0.629 4.953 4.340 -0.025 0.000 0.294 144 Q C -1.547 174.351 176.000 -0.170 0.000 1.005 144 Q CA -0.829 54.898 55.803 -0.127 0.000 0.771 144 Q CB 2.988 31.628 28.738 -0.163 0.000 1.486 144 Q HN 0.828 nan 8.270 nan 0.000 0.422 145 I N 1.594 122.067 120.570 -0.161 0.000 2.410 145 I HA 0.309 4.464 4.170 -0.025 0.000 0.286 145 I C -0.733 175.279 176.117 -0.175 0.000 1.009 145 I CA -0.824 60.384 61.300 -0.152 0.000 1.111 145 I CB 1.071 39.022 38.000 -0.083 0.000 1.262 145 I HN 0.557 nan 8.210 nan 0.000 0.443 146 H N 3.441 122.306 119.070 -0.340 0.000 3.016 146 H HA -0.027 4.514 4.556 -0.025 0.000 0.345 146 H C 0.346 175.606 175.328 -0.113 0.000 1.066 146 H CA 0.310 56.177 56.048 -0.302 0.000 1.390 146 H CB 0.449 29.845 29.762 -0.611 0.000 1.344 146 H HN 0.578 nan 8.280 nan 0.000 0.605 147 D N 1.093 121.534 120.400 0.068 0.000 2.277 147 D HA 0.022 4.647 4.640 -0.025 0.000 0.208 147 D C -0.050 176.322 176.300 0.119 0.000 0.962 147 D CA 0.222 54.271 54.000 0.082 0.000 0.865 147 D CB -0.080 40.746 40.800 0.042 0.000 0.939 147 D HN 0.312 nan 8.370 nan 0.000 0.510 148 I N 0.909 121.575 120.570 0.160 0.000 2.683 148 I HA 0.101 4.256 4.170 -0.025 0.000 0.286 148 I C 0.908 177.159 176.117 0.224 0.000 1.175 148 I CA 0.588 61.996 61.300 0.181 0.000 1.429 148 I CB 0.658 38.797 38.000 0.231 0.000 1.371 148 I HN -0.106 nan 8.210 nan 0.000 0.569 149 T N 3.185 117.818 114.554 0.130 0.000 2.724 149 T HA 0.953 5.287 4.350 -0.025 0.000 0.274 149 T C -0.348 174.372 174.700 0.034 0.000 0.984 149 T CA -0.078 62.086 62.100 0.106 0.000 1.024 149 T CB 1.582 70.496 68.868 0.077 0.000 1.320 149 T HN 0.945 nan 8.240 nan 0.000 0.555 150 G N 0.265 109.067 108.800 0.003 0.000 2.324 150 G HA2 0.228 4.173 3.960 -0.025 0.000 0.293 150 G HA3 0.228 4.173 3.960 -0.025 0.000 0.293 150 G C -0.150 174.725 174.900 -0.041 0.000 1.297 150 G CA -0.224 44.862 45.100 -0.024 0.000 0.853 150 G HN 0.672 nan 8.290 nan 0.000 0.535 151 K N -0.320 120.061 120.400 -0.031 0.000 2.097 151 K HA 0.114 4.419 4.320 -0.025 0.000 0.205 151 K C 0.468 177.054 176.600 -0.025 0.000 1.050 151 K CA 1.963 58.238 56.287 -0.020 0.000 0.938 151 K CB -0.119 32.386 32.500 0.008 0.000 0.718 151 K HN 0.714 nan 8.250 nan 0.000 0.442 152 D N -3.267 117.116 120.400 -0.028 0.000 2.692 152 D HA 0.100 4.725 4.640 -0.025 0.000 0.303 152 D C 0.165 176.415 176.300 -0.083 0.000 1.278 152 D CA -0.793 53.195 54.000 -0.019 0.000 0.852 152 D CB 0.282 41.146 40.800 0.106 0.000 1.375 152 D HN -0.195 nan 8.370 nan 0.000 0.453 153 c N -0.752 117.786 118.600 -0.103 0.000 2.410 153 c HA -0.071 4.483 4.570 -0.025 0.000 0.281 153 c C 2.303 176.270 174.090 -0.204 0.000 1.318 153 c CA 1.189 57.390 56.329 -0.213 0.000 1.776 153 c CB -1.067 41.325 42.510 -0.197 0.000 1.942 153 c HN 0.640 nan 8.230 nan 0.000 0.508 154 Q N 1.531 121.243 119.800 -0.146 0.000 2.049 154 Q HA -0.117 4.208 4.340 -0.025 0.000 0.198 154 Q C 1.795 177.713 176.000 -0.137 0.000 0.971 154 Q CA 1.926 57.629 55.803 -0.167 0.000 0.833 154 Q CB -0.566 28.055 28.738 -0.194 0.000 0.896 154 Q HN 0.573 nan 8.270 nan 0.000 0.434 155 D N -0.392 119.947 120.400 -0.101 0.000 2.149 155 D HA -0.159 4.466 4.640 -0.025 0.000 0.198 155 D C 1.711 177.958 176.300 -0.089 0.000 0.990 155 D CA 1.178 55.131 54.000 -0.078 0.000 0.839 155 D CB -0.128 40.642 40.800 -0.049 0.000 0.948 155 D HN 0.415 nan 8.370 nan 0.000 0.460 156 I N 0.295 120.788 120.570 -0.127 0.000 2.133 156 I HA -0.230 3.925 4.170 -0.025 0.000 0.238 156 I C 2.530 178.562 176.117 -0.141 0.000 1.074 156 I CA 1.031 62.245 61.300 -0.143 0.000 1.342 156 I CB -0.444 37.394 38.000 -0.270 0.000 1.053 156 I HN 0.008 nan 8.210 nan 0.000 0.404 157 A N 1.060 123.769 122.820 -0.186 0.000 1.948 157 A HA -0.236 4.069 4.320 -0.025 0.000 0.220 157 A C 1.802 179.329 177.584 -0.095 0.000 1.177 157 A CA 1.975 53.926 52.037 -0.145 0.000 0.636 157 A CB -0.806 18.102 19.000 -0.154 0.000 0.815 157 A HN 0.487 nan 8.150 nan 0.000 0.449 158 N N -0.379 118.265 118.700 -0.093 0.000 2.609 158 N HA -0.033 4.692 4.740 -0.025 0.000 0.190 158 N C 0.948 176.428 175.510 -0.051 0.000 1.157 158 N CA 0.830 53.837 53.050 -0.071 0.000 0.918 158 N CB 0.007 38.450 38.487 -0.074 0.000 0.978 158 N HN 0.624 nan 8.380 nan 0.000 0.448 159 K N -1.368 119.004 120.400 -0.047 0.000 2.412 159 K HA 0.228 4.532 4.320 -0.025 0.000 0.202 159 K C 1.013 177.606 176.600 -0.011 0.000 1.102 159 K CA 0.399 56.672 56.287 -0.024 0.000 1.027 159 K CB 1.394 33.884 32.500 -0.016 0.000 0.931 159 K HN 0.149 nan 8.250 nan 0.000 0.557 160 G N 1.213 110.002 108.800 -0.017 0.000 3.134 160 G HA2 -0.152 3.792 3.960 -0.025 0.000 0.195 160 G HA3 -0.152 3.792 3.960 -0.025 0.000 0.195 160 G C 0.012 174.916 174.900 0.006 0.000 1.054 160 G CA -0.332 44.767 45.100 -0.000 0.000 0.828 160 G HN 0.298 nan 8.290 nan 0.000 0.462 161 A N 0.549 123.376 122.820 0.011 0.000 2.600 161 A HA 0.401 4.705 4.320 -0.025 0.000 0.253 161 A C 1.120 178.695 177.584 -0.015 0.000 0.997 161 A CA 2.016 54.068 52.037 0.025 0.000 0.820 161 A CB 0.237 19.184 19.000 -0.088 0.000 0.888 161 A HN 0.560 nan 8.150 nan 0.000 0.508 162 K N 0.177 120.589 120.400 0.020 0.000 2.436 162 K HA 0.097 4.402 4.320 -0.025 0.000 0.198 162 K C 0.618 177.225 176.600 0.012 0.000 1.174 162 K CA 1.132 57.424 56.287 0.008 0.000 0.951 162 K CB 0.410 32.924 32.500 0.023 0.000 1.040 162 K HN 0.919 nan 8.250 nan 0.000 0.536 163 Q N -0.417 119.404 119.800 0.035 0.000 2.345 163 Q HA 0.565 4.889 4.340 -0.025 0.000 0.268 163 Q C -0.618 175.408 176.000 0.043 0.000 1.054 163 Q CA -0.853 54.978 55.803 0.048 0.000 0.835 163 Q CB 2.023 30.821 28.738 0.099 0.000 1.339 163 Q HN -0.190 nan 8.270 nan 0.000 0.447 164 S N 0.363 116.086 115.700 0.038 0.000 2.592 164 S HA 0.624 5.079 4.470 -0.025 0.000 0.256 164 S C 0.350 175.037 174.600 0.144 0.000 1.369 164 S CA 0.525 58.727 58.200 0.004 0.000 0.984 164 S CB 0.409 63.623 63.200 0.024 0.000 0.919 164 S HN 1.014 nan 8.310 nan 0.000 0.576 165 G N -0.591 108.310 108.800 0.167 0.000 2.340 165 G HA2 0.064 4.009 3.960 -0.025 0.000 0.527 165 G HA3 0.064 4.009 3.960 -0.025 0.000 0.527 165 G C -1.333 173.746 174.900 0.300 0.000 1.381 165 G CA -1.213 44.085 45.100 0.330 0.000 1.001 165 G HN 0.652 nan 8.290 nan 0.000 0.626 166 L N 0.166 121.524 121.223 0.224 0.000 2.490 166 L HA 0.468 4.793 4.340 -0.025 0.000 0.274 166 L C -0.009 176.852 176.870 -0.016 0.000 1.201 166 L CA 0.034 54.937 54.840 0.105 0.000 0.869 166 L CB -0.021 42.020 42.059 -0.030 0.000 1.123 166 L HN 0.548 nan 8.230 nan 0.000 0.484 167 Y N 1.533 121.757 120.300 -0.127 0.000 2.644 167 Y HA 0.515 5.050 4.550 -0.025 0.000 0.338 167 Y C -0.630 175.128 175.900 -0.236 0.000 1.119 167 Y CA -0.814 57.218 58.100 -0.112 0.000 1.060 167 Y CB 1.648 40.049 38.460 -0.099 0.000 1.294 167 Y HN 0.180 nan 8.280 nan 0.000 0.472 168 F N 3.025 123.036 119.950 0.102 0.000 2.426 168 F HA 0.606 5.117 4.527 -0.026 0.000 0.348 168 F C -0.022 175.709 175.800 -0.116 0.000 1.124 168 F CA -1.022 56.952 58.000 -0.043 0.000 1.008 168 F CB 0.974 39.956 39.000 -0.030 0.000 1.139 168 F HN 0.264 nan 8.300 nan 0.000 0.452 169 I N 0.555 121.057 120.570 -0.114 0.000 2.846 169 I HA 0.680 4.835 4.170 -0.025 0.000 0.307 169 I C -1.128 174.771 176.117 -0.362 0.000 1.053 169 I CA -1.040 60.123 61.300 -0.228 0.000 1.050 169 I CB 2.423 40.248 38.000 -0.291 0.000 1.239 169 I HN 0.519 nan 8.210 nan 0.000 0.439 170 K N 4.391 124.674 120.400 -0.196 0.000 2.764 170 K HA 0.510 4.814 4.320 -0.025 0.000 0.239 170 K C -2.822 173.764 176.600 -0.022 0.000 1.048 170 K CA -1.370 54.856 56.287 -0.102 0.000 1.057 170 K CB 1.411 33.889 32.500 -0.037 0.000 1.251 170 K HN 0.385 nan 8.250 nan 0.000 0.524 171 P HA -0.105 nan 4.420 nan 0.000 0.269 171 P C 0.859 178.180 177.300 0.035 0.000 1.211 171 P CA -0.412 62.710 63.100 0.037 0.000 0.781 171 P CB 0.571 32.311 31.700 0.066 0.000 0.877 172 L N 3.562 124.798 121.223 0.022 0.000 1.976 172 L HA -0.244 4.081 4.340 -0.025 0.000 0.223 172 L C 1.423 178.306 176.870 0.022 0.000 1.081 172 L CA 2.120 56.971 54.840 0.018 0.000 0.784 172 L CB -1.090 40.977 42.059 0.015 0.000 0.896 172 L HN 0.289 nan 8.230 nan 0.000 0.438 173 K N 0.150 120.560 120.400 0.016 0.000 2.569 173 K HA 0.263 4.567 4.320 -0.025 0.000 0.193 173 K C 0.362 176.983 176.600 0.035 0.000 1.026 173 K CA 0.202 56.500 56.287 0.018 0.000 1.093 173 K CB -0.279 32.224 32.500 0.004 0.000 0.849 173 K HN 0.471 nan 8.250 nan 0.000 0.509 174 A N 1.117 123.971 122.820 0.057 0.000 2.331 174 A HA 0.151 4.456 4.320 -0.025 0.000 0.283 174 A C 0.683 178.318 177.584 0.086 0.000 1.142 174 A CA -0.625 51.469 52.037 0.095 0.000 0.812 174 A CB 0.403 19.517 19.000 0.189 0.000 1.074 174 A HN 0.127 nan 8.150 nan 0.000 0.497 175 N N 0.508 119.257 118.700 0.081 0.000 2.028 175 N HA -0.111 4.614 4.740 -0.025 0.000 0.194 175 N C 0.830 176.385 175.510 0.074 0.000 1.050 175 N CA 1.378 54.468 53.050 0.065 0.000 0.848 175 N CB -0.057 38.463 38.487 0.055 0.000 1.038 175 N HN 0.844 nan 8.380 nan 0.000 0.423 176 Q N -0.381 119.486 119.800 0.111 0.000 2.495 176 Q HA 0.260 4.585 4.340 -0.025 0.000 0.283 176 Q C -1.099 175.023 176.000 0.204 0.000 1.097 176 Q CA -0.794 55.079 55.803 0.116 0.000 0.836 176 Q CB 1.598 30.397 28.738 0.102 0.000 1.426 176 Q HN 0.143 nan 8.270 nan 0.000 0.459 177 Q N 0.255 120.142 119.800 0.144 0.000 2.221 177 Q HA 0.624 4.949 4.340 -0.025 0.000 0.242 177 Q C -1.050 175.153 176.000 0.339 0.000 0.940 177 Q CA -0.541 55.340 55.803 0.130 0.000 0.896 177 Q CB 0.879 29.606 28.738 -0.017 0.000 1.226 177 Q HN 0.414 nan 8.270 nan 0.000 0.463 178 F N -1.778 118.322 119.950 0.250 0.000 2.645 178 F HA 0.588 5.100 4.527 -0.025 0.000 0.310 178 F C -1.507 174.400 175.800 0.179 0.000 1.102 178 F CA -1.807 56.336 58.000 0.237 0.000 0.952 178 F CB 0.649 39.699 39.000 0.083 0.000 1.326 178 F HN 0.489 nan 8.300 nan 0.000 0.456 179 L N 3.288 124.552 121.223 0.067 0.000 2.397 179 L HA 0.767 5.092 4.340 -0.025 0.000 0.271 179 L C -0.351 176.457 176.870 -0.104 0.000 1.148 179 L CA -0.230 54.406 54.840 -0.340 0.000 0.825 179 L CB 1.226 42.998 42.059 -0.478 0.000 1.117 179 L HN 0.832 nan 8.230 nan 0.000 0.456 180 V N 1.981 121.815 119.914 -0.134 0.000 3.206 180 V HA 0.464 4.568 4.120 -0.025 0.000 0.305 180 V C -1.539 174.571 176.094 0.028 0.000 1.257 180 V CA -1.025 61.258 62.300 -0.029 0.000 1.057 180 V CB 1.452 33.288 31.823 0.022 0.000 1.075 180 V HN 0.675 nan 8.190 nan 0.000 0.443 181 Y N 1.520 121.790 120.300 -0.051 0.000 2.504 181 Y HA 0.701 5.235 4.550 -0.025 0.000 0.339 181 Y C 0.038 175.978 175.900 0.067 0.000 0.974 181 Y CA -1.083 57.029 58.100 0.019 0.000 1.232 181 Y CB 0.411 38.893 38.460 0.036 0.000 1.108 181 Y HN 0.950 nan 8.280 nan 0.000 0.509 182 c N 5.381 123.740 118.600 -0.402 0.000 2.536 182 c HA 0.306 4.861 4.570 -0.025 0.000 0.396 182 c C 0.209 173.894 174.090 -0.675 0.000 1.279 182 c CA -0.479 55.565 56.329 -0.475 0.000 2.148 182 c CB 0.059 42.195 42.510 -0.624 0.000 2.584 182 c HN 0.839 nan 8.230 nan 0.000 0.579 183 E N 2.352 122.324 120.200 -0.380 0.000 2.145 183 E HA 0.553 4.888 4.350 -0.025 0.000 0.262 183 E C -1.421 175.129 176.600 -0.082 0.000 0.883 183 E CA -0.442 55.809 56.400 -0.248 0.000 0.748 183 E CB 0.562 30.197 29.700 -0.110 0.000 1.140 183 E HN 0.521 nan 8.360 nan 0.000 0.417 184 I N 4.468 124.980 120.570 -0.097 0.000 2.377 184 I HA 0.229 4.384 4.170 -0.025 0.000 0.293 184 I C -0.065 176.048 176.117 -0.005 0.000 0.987 184 I CA -0.536 60.734 61.300 -0.050 0.000 1.185 184 I CB 1.472 39.416 38.000 -0.094 0.000 1.341 184 I HN 0.489 nan 8.210 nan 0.000 0.455 185 D N 3.516 123.933 120.400 0.028 0.000 2.449 185 D HA 0.358 4.983 4.640 -0.025 0.000 0.250 185 D C 0.582 176.888 176.300 0.010 0.000 1.050 185 D CA -0.985 53.030 54.000 0.024 0.000 1.024 185 D CB 1.127 41.959 40.800 0.053 0.000 1.218 185 D HN 0.548 nan 8.370 nan 0.000 0.566 186 G N -0.870 107.934 108.800 0.005 0.000 3.180 186 G HA2 0.342 4.287 3.960 -0.025 0.000 0.252 186 G HA3 0.342 4.287 3.960 -0.025 0.000 0.252 186 G C 0.078 174.977 174.900 -0.002 0.000 0.871 186 G CA -0.343 44.757 45.100 -0.000 0.000 1.979 186 G HN 0.314 nan 8.290 nan 0.000 0.624 187 S N -1.138 114.560 115.700 -0.005 0.000 2.551 187 S HA 0.262 4.717 4.470 -0.025 0.000 0.236 187 S C 1.349 175.932 174.600 -0.028 0.000 0.915 187 S CA 0.319 58.511 58.200 -0.013 0.000 1.525 187 S CB 0.141 63.339 63.200 -0.004 0.000 1.256 187 S HN 1.564 nan 8.310 nan 0.000 0.641 188 G N 2.743 111.525 108.800 -0.029 0.000 2.149 188 G HA2 -0.211 3.734 3.960 -0.025 0.000 0.235 188 G HA3 -0.211 3.734 3.960 -0.025 0.000 0.235 188 G C -0.544 174.311 174.900 -0.074 0.000 1.018 188 G CA -0.285 44.784 45.100 -0.051 0.000 0.728 188 G HN 0.389 nan 8.290 nan 0.000 0.508 189 N N 0.558 119.227 118.700 -0.051 0.000 2.426 189 N HA 0.529 5.254 4.740 -0.025 0.000 0.275 189 N C 0.461 175.922 175.510 -0.082 0.000 1.019 189 N CA 0.559 53.550 53.050 -0.098 0.000 0.941 189 N CB 1.626 40.087 38.487 -0.042 0.000 1.123 189 N HN 0.449 nan 8.380 nan 0.000 0.486 190 G N 1.901 110.590 108.800 -0.186 0.000 3.005 190 G HA2 0.287 4.232 3.960 -0.025 0.000 0.342 190 G HA3 0.287 4.232 3.960 -0.025 0.000 0.342 190 G C -0.779 174.033 174.900 -0.147 0.000 1.101 190 G CA -0.544 44.461 45.100 -0.158 0.000 1.225 190 G HN 0.449 nan 8.290 nan 0.000 0.462 191 W N 1.355 122.574 121.300 -0.134 0.000 2.304 191 W HA 0.438 5.082 4.660 -0.025 0.000 0.313 191 W C 0.846 177.306 176.519 -0.098 0.000 1.323 191 W CA -0.297 56.994 57.345 -0.090 0.000 1.223 191 W CB 1.578 30.983 29.460 -0.091 0.000 1.237 191 W HN 0.303 nan 8.180 nan 0.000 0.535 192 T N 3.773 118.435 114.554 0.179 0.000 2.781 192 T HA 0.452 4.787 4.350 -0.025 0.000 0.305 192 T C -0.599 174.221 174.700 0.199 0.000 1.001 192 T CA -0.626 61.550 62.100 0.127 0.000 0.950 192 T CB -0.114 68.820 68.868 0.110 0.000 0.955 192 T HN 0.164 nan 8.240 nan 0.000 0.471 193 V N 7.713 127.745 119.914 0.197 0.000 2.583 193 V HA 0.321 4.426 4.120 -0.025 0.000 0.287 193 V C 0.816 177.070 176.094 0.266 0.000 1.051 193 V CA -0.303 62.105 62.300 0.180 0.000 1.010 193 V CB 0.322 32.316 31.823 0.285 0.000 0.988 193 V HN 0.964 nan 8.190 nan 0.000 0.478 194 F N 0.842 120.818 119.950 0.043 0.000 2.728 194 F HA 0.502 5.013 4.527 -0.025 0.000 0.314 194 F C 0.317 175.895 175.800 -0.370 0.000 1.094 194 F CA -0.190 57.761 58.000 -0.082 0.000 1.217 194 F CB 0.312 39.171 39.000 -0.236 0.000 1.056 194 F HN 0.446 nan 8.300 nan 0.000 0.577 195 Q N 1.915 121.351 119.800 -0.607 0.000 2.340 195 Q HA 0.512 4.836 4.340 -0.025 0.000 0.276 195 Q C -1.973 173.693 176.000 -0.557 0.000 1.048 195 Q CA -0.492 55.039 55.803 -0.453 0.000 0.832 195 Q CB 2.889 31.620 28.738 -0.011 0.000 1.373 195 Q HN 0.282 nan 8.270 nan 0.000 0.409 196 K N 1.936 122.037 120.400 -0.499 0.000 2.543 196 K HA 0.577 4.882 4.320 -0.025 0.000 0.255 196 K C -1.723 174.791 176.600 -0.143 0.000 0.934 196 K CA -0.421 55.646 56.287 -0.366 0.000 0.810 196 K CB 1.288 33.490 32.500 -0.497 0.000 1.315 196 K HN 0.492 nan 8.250 nan 0.000 0.433 197 R N 3.343 123.764 120.500 -0.133 0.000 2.698 197 R HA 0.558 4.883 4.340 -0.025 0.000 0.275 197 R C -0.613 175.643 176.300 -0.073 0.000 1.001 197 R CA -0.786 55.261 56.100 -0.089 0.000 0.896 197 R CB 1.241 31.471 30.300 -0.117 0.000 1.218 197 R HN 0.620 nan 8.270 nan 0.000 0.462 198 L N -1.785 119.398 121.223 -0.066 0.000 4.914 198 L HA 0.318 4.643 4.340 -0.025 0.000 0.494 198 L C -0.017 176.761 176.870 -0.154 0.000 0.929 198 L CA 0.233 55.024 54.840 -0.081 0.000 1.912 198 L CB -0.270 41.731 42.059 -0.096 0.000 1.710 198 L HN 0.644 nan 8.230 nan 0.000 0.601 199 D N -1.315 118.816 120.400 -0.448 0.000 2.559 199 D HA 0.290 4.914 4.640 -0.025 0.000 0.431 199 D C 1.289 176.951 176.300 -1.062 0.000 1.221 199 D CA 0.645 54.274 54.000 -0.620 0.000 1.007 199 D CB -0.293 40.367 40.800 -0.233 0.000 1.539 199 D HN 0.578 nan 8.370 nan 0.000 0.407 200 G N 0.768 108.772 108.800 -1.327 0.000 2.153 200 G HA2 -0.339 3.605 3.960 -0.025 0.000 0.252 200 G HA3 -0.339 3.605 3.960 -0.025 0.000 0.252 200 G C 1.085 175.838 174.900 -0.245 0.000 0.994 200 G CA 0.975 45.617 45.100 -0.765 0.000 0.698 200 G HN 1.078 nan 8.290 nan 0.000 0.521 201 S N -1.714 113.884 115.700 -0.169 0.000 2.607 201 S HA 0.455 4.909 4.470 -0.025 0.000 0.224 201 S C 0.588 175.218 174.600 0.050 0.000 0.969 201 S CA 0.668 58.844 58.200 -0.041 0.000 0.927 201 S CB 0.631 63.815 63.200 -0.027 0.000 0.772 201 S HN 0.977 nan 8.310 nan 0.000 0.533 202 V N 2.056 122.039 119.914 0.115 0.000 2.525 202 V HA 0.363 4.468 4.120 -0.025 0.000 0.299 202 V C -0.849 175.378 176.094 0.222 0.000 1.034 202 V CA -1.040 61.367 62.300 0.177 0.000 0.863 202 V CB 1.729 33.721 31.823 0.282 0.000 0.999 202 V HN 0.236 nan 8.190 nan 0.000 0.423 203 D N 3.137 123.568 120.400 0.053 0.000 2.371 203 D HA 0.176 4.801 4.640 -0.025 0.000 0.256 203 D C 0.149 176.404 176.300 -0.076 0.000 1.193 203 D CA 0.044 54.063 54.000 0.032 0.000 0.881 203 D CB 0.868 41.638 40.800 -0.050 0.000 1.143 203 D HN 0.364 nan 8.370 nan 0.000 0.473 204 F N 2.374 122.270 119.950 -0.090 0.000 2.664 204 F HA 0.148 4.660 4.527 -0.025 0.000 0.301 204 F C 1.387 177.157 175.800 -0.049 0.000 1.126 204 F CA -0.125 57.823 58.000 -0.088 0.000 1.373 204 F CB 0.040 39.115 39.000 0.126 0.000 1.042 204 F HN 0.217 nan 8.300 nan 0.000 0.535 205 K N 2.135 122.547 120.400 0.021 0.000 2.231 205 K HA 0.197 4.501 4.320 -0.025 0.000 0.255 205 K C -0.284 176.336 176.600 0.033 0.000 1.108 205 K CA -0.120 56.222 56.287 0.091 0.000 0.997 205 K CB -0.034 32.495 32.500 0.050 0.000 1.549 205 K HN -0.077 nan 8.250 nan 0.000 0.419 206 K N 1.677 122.138 120.400 0.102 0.000 2.378 206 K HA 0.267 4.572 4.320 -0.025 0.000 0.244 206 K C -0.277 176.506 176.600 0.306 0.000 1.039 206 K CA -1.014 55.282 56.287 0.016 0.000 0.863 206 K CB 1.177 33.332 32.500 -0.575 0.000 1.326 206 K HN 0.586 nan 8.250 nan 0.000 0.460 207 N N -1.287 117.526 118.700 0.189 0.000 2.495 207 N HA 0.093 4.818 4.740 -0.025 0.000 0.294 207 N C 0.916 176.552 175.510 0.210 0.000 1.276 207 N CA -0.675 52.410 53.050 0.059 0.000 0.973 207 N CB 0.184 38.640 38.487 -0.051 0.000 1.143 207 N HN 0.691 nan 8.380 nan 0.000 0.589 208 W N 0.194 121.461 121.300 -0.054 0.000 2.332 208 W HA -0.124 4.521 4.660 -0.025 0.000 0.321 208 W C 1.478 178.068 176.519 0.119 0.000 1.219 208 W CA 1.221 58.602 57.345 0.060 0.000 1.277 208 W CB -0.331 29.111 29.460 -0.029 0.000 1.161 208 W HN 0.426 nan 8.180 nan 0.000 0.476 209 I N 0.969 121.649 120.570 0.182 0.000 2.118 209 I HA -0.436 3.719 4.170 -0.025 0.000 0.241 209 I C 2.644 178.768 176.117 0.011 0.000 1.070 209 I CA 1.974 63.325 61.300 0.084 0.000 1.327 209 I CB -0.895 37.168 38.000 0.105 0.000 1.034 209 I HN 0.126 nan 8.210 nan 0.000 0.405 210 Q N -0.345 119.480 119.800 0.042 0.000 2.050 210 Q HA -0.237 4.088 4.340 -0.025 0.000 0.202 210 Q C 2.204 178.244 176.000 0.066 0.000 0.980 210 Q CA 1.780 57.607 55.803 0.040 0.000 0.840 210 Q CB -0.309 28.413 28.738 -0.027 0.000 0.898 210 Q HN 0.497 nan 8.270 nan 0.000 0.424 211 Y N 1.023 121.333 120.300 0.016 0.000 2.483 211 Y HA -0.187 4.348 4.550 -0.025 0.000 0.291 211 Y C 2.293 178.045 175.900 -0.247 0.000 1.143 211 Y CA 1.207 59.266 58.100 -0.070 0.000 1.289 211 Y CB 0.065 38.448 38.460 -0.129 0.000 0.983 211 Y HN 0.041 nan 8.280 nan 0.000 0.556 212 K N -0.069 120.197 120.400 -0.224 0.000 2.078 212 K HA -0.086 4.218 4.320 -0.025 0.000 0.203 212 K C 1.596 178.068 176.600 -0.214 0.000 1.043 212 K CA 1.135 57.207 56.287 -0.358 0.000 0.960 212 K CB 0.147 32.473 32.500 -0.290 0.000 0.761 212 K HN 0.055 nan 8.250 nan 0.000 0.448 213 E N 0.355 120.489 120.200 -0.109 0.000 2.285 213 E HA 0.069 4.404 4.350 -0.025 0.000 0.194 213 E C 0.634 177.181 176.600 -0.087 0.000 0.997 213 E CA 0.869 57.214 56.400 -0.090 0.000 0.845 213 E CB 0.227 29.904 29.700 -0.038 0.000 0.782 213 E HN 0.536 nan 8.360 nan 0.000 0.491 214 G N 1.198 109.980 108.800 -0.031 0.000 2.675 214 G HA2 -0.023 3.922 3.960 -0.025 0.000 0.686 214 G HA3 -0.023 3.922 3.960 -0.025 0.000 0.686 214 G C -0.579 174.308 174.900 -0.021 0.000 1.215 214 G CA -0.425 44.636 45.100 -0.064 0.000 0.777 214 G HN 0.150 nan 8.290 nan 0.000 0.638 215 F N -0.363 119.550 119.950 -0.062 0.000 2.664 215 F HA 0.973 5.485 4.527 -0.025 0.000 0.317 215 F C 0.836 176.561 175.800 -0.126 0.000 1.108 215 F CA -0.319 57.582 58.000 -0.165 0.000 0.957 215 F CB 1.269 40.099 39.000 -0.283 0.000 1.365 215 F HN 2.447 nan 8.300 nan 0.000 0.475 216 G N 0.741 109.557 108.800 0.026 0.000 2.548 216 G HA2 0.160 4.105 3.960 -0.025 0.000 0.208 216 G HA3 0.160 4.105 3.960 -0.025 0.000 0.208 216 G C -1.993 172.697 174.900 -0.349 0.000 1.308 216 G CA -0.569 44.502 45.100 -0.047 0.000 0.924 216 G HN 1.251 nan 8.290 nan 0.000 0.540 217 H N -1.281 117.840 119.070 0.086 0.000 2.717 217 H HA 0.700 5.241 4.556 -0.025 0.000 0.366 217 H C 0.148 175.393 175.328 -0.137 0.000 1.132 217 H CA -0.758 55.273 56.048 -0.029 0.000 1.180 217 H CB 1.614 31.371 29.762 -0.009 0.000 1.678 217 H HN 0.544 nan 8.280 nan 0.000 0.537 218 L N 1.874 123.010 121.223 -0.145 0.000 2.360 218 L HA 0.652 4.977 4.340 -0.025 0.000 0.271 218 L C -0.244 176.547 176.870 -0.131 0.000 1.057 218 L CA -0.542 54.112 54.840 -0.309 0.000 0.803 218 L CB 1.343 43.195 42.059 -0.344 0.000 1.207 218 L HN 0.764 nan 8.230 nan 0.000 0.445 219 S N 0.014 115.621 115.700 -0.155 0.000 2.535 219 S HA 0.402 4.857 4.470 -0.025 0.000 0.272 219 S C -2.522 172.033 174.600 -0.075 0.000 1.149 219 S CA -1.101 57.040 58.200 -0.098 0.000 0.888 219 S CB 1.971 65.116 63.200 -0.092 0.000 1.110 219 S HN 0.268 nan 8.310 nan 0.000 0.463 220 P HA -0.110 nan 4.420 nan 0.000 0.216 220 P C 1.458 178.841 177.300 0.139 0.000 1.150 220 P CA 1.907 65.088 63.100 0.135 0.000 0.843 220 P CB -0.195 31.549 31.700 0.073 0.000 0.787 221 T N -5.034 109.530 114.554 0.018 0.000 3.169 221 T HA 0.268 4.603 4.350 -0.025 0.000 0.250 221 T C 1.331 175.983 174.700 -0.080 0.000 1.111 221 T CA 0.214 62.318 62.100 0.007 0.000 1.010 221 T CB -1.314 67.547 68.868 -0.012 0.000 0.984 221 T HN 0.234 nan 8.240 nan 0.000 0.537 222 G N 2.246 110.854 108.800 -0.319 0.000 2.390 222 G HA2 -0.272 3.673 3.960 -0.025 0.000 0.299 222 G HA3 -0.272 3.673 3.960 -0.025 0.000 0.299 222 G C 0.498 175.254 174.900 -0.240 0.000 1.002 222 G CA 0.648 45.390 45.100 -0.597 0.000 0.979 222 G HN 1.059 nan 8.290 nan 0.000 0.513 223 T N -2.777 111.682 114.554 -0.159 0.000 3.252 223 T HA 0.525 4.860 4.350 -0.025 0.000 0.286 223 T C 0.532 175.202 174.700 -0.051 0.000 1.013 223 T CA 0.595 62.644 62.100 -0.086 0.000 0.914 223 T CB 0.655 69.486 68.868 -0.062 0.000 1.131 223 T HN 1.168 nan 8.240 nan 0.000 0.529 224 T N -0.953 113.589 114.554 -0.021 0.000 2.900 224 T HA 0.607 4.942 4.350 -0.025 0.000 0.295 224 T C -0.817 173.981 174.700 0.164 0.000 1.044 224 T CA -0.940 61.199 62.100 0.066 0.000 0.995 224 T CB 2.256 71.178 68.868 0.092 0.000 1.072 224 T HN 0.266 nan 8.240 nan 0.000 0.473 225 E N 1.482 121.789 120.200 0.177 0.000 2.313 225 E HA 0.650 4.985 4.350 -0.025 0.000 0.272 225 E C -0.674 176.147 176.600 0.369 0.000 1.038 225 E CA -0.724 55.802 56.400 0.211 0.000 0.863 225 E CB 1.003 30.849 29.700 0.243 0.000 1.060 225 E HN 0.708 nan 8.360 nan 0.000 0.402 226 F N -1.377 118.697 119.950 0.207 0.000 2.978 226 F HA 0.503 5.015 4.527 -0.025 0.000 0.324 226 F C -2.153 173.658 175.800 0.018 0.000 1.157 226 F CA -1.254 56.758 58.000 0.020 0.000 0.879 226 F CB 1.321 40.287 39.000 -0.057 0.000 1.364 226 F HN 0.536 nan 8.300 nan 0.000 0.465 227 W N 3.974 125.077 121.300 -0.329 0.000 2.802 227 W HA 0.357 5.002 4.660 -0.025 0.000 0.331 227 W C -0.482 175.947 176.519 -0.151 0.000 1.021 227 W CA -0.828 56.262 57.345 -0.425 0.000 1.259 227 W CB 2.005 30.753 29.460 -1.186 0.000 1.323 227 W HN 0.842 nan 8.180 nan 0.000 0.432 228 L N 5.065 126.190 121.223 -0.163 0.000 2.089 228 L HA 0.057 4.382 4.340 -0.025 0.000 0.213 228 L C 1.005 177.686 176.870 -0.316 0.000 1.079 228 L CA 2.955 57.715 54.840 -0.133 0.000 0.758 228 L CB -0.733 41.313 42.059 -0.021 0.000 0.891 228 L HN 0.718 nan 8.230 nan 0.000 0.433 229 G N -1.777 106.693 108.800 -0.550 0.000 3.326 229 G HA2 -0.188 3.757 3.960 -0.025 0.000 0.681 229 G HA3 -0.188 3.757 3.960 -0.025 0.000 0.681 229 G C 0.220 174.853 174.900 -0.444 0.000 1.255 229 G CA -0.034 44.889 45.100 -0.295 0.000 0.976 229 G HN 0.308 nan 8.290 nan 0.000 0.563 230 N N 0.259 118.663 118.700 -0.493 0.000 2.037 230 N HA -0.237 4.488 4.740 -0.025 0.000 0.196 230 N C 2.022 177.046 175.510 -0.810 0.000 1.034 230 N CA 1.750 54.237 53.050 -0.939 0.000 0.861 230 N CB -0.033 37.291 38.487 -1.939 0.000 1.039 230 N HN 0.660 nan 8.380 nan 0.000 0.427 231 E N 1.482 121.298 120.200 -0.640 0.000 2.097 231 E HA -0.180 4.155 4.350 -0.025 0.000 0.196 231 E C 1.507 177.997 176.600 -0.184 0.000 1.000 231 E CA 1.571 57.867 56.400 -0.173 0.000 0.804 231 E CB 0.069 29.722 29.700 -0.078 0.000 0.740 231 E HN 0.283 nan 8.360 nan 0.000 0.454 232 K N -0.238 119.934 120.400 -0.379 0.000 2.057 232 K HA -0.028 4.276 4.320 -0.025 0.000 0.206 232 K C 2.288 178.749 176.600 -0.232 0.000 1.050 232 K CA 1.478 57.468 56.287 -0.496 0.000 0.935 232 K CB -0.225 31.805 32.500 -0.785 0.000 0.715 232 K HN 0.209 nan 8.250 nan 0.000 0.439 233 I N 0.572 120.979 120.570 -0.271 0.000 2.286 233 I HA -0.286 3.869 4.170 -0.025 0.000 0.248 233 I C 2.569 178.619 176.117 -0.112 0.000 1.115 233 I CA 1.345 62.502 61.300 -0.238 0.000 1.392 233 I CB -0.436 37.282 38.000 -0.470 0.000 1.065 233 I HN 0.256 nan 8.210 nan 0.000 0.418 234 H N 1.661 120.638 119.070 -0.156 0.000 2.326 234 H HA -0.117 4.423 4.556 -0.025 0.000 0.301 234 H C 2.103 177.400 175.328 -0.052 0.000 1.081 234 H CA 1.757 57.771 56.048 -0.057 0.000 1.334 234 H CB -0.327 29.480 29.762 0.075 0.000 1.385 234 H HN 0.178 nan 8.280 nan 0.000 0.504 235 L N -0.183 120.874 121.223 -0.276 0.000 2.079 235 L HA -0.156 4.169 4.340 -0.025 0.000 0.210 235 L C 2.534 179.296 176.870 -0.180 0.000 1.081 235 L CA 1.415 56.098 54.840 -0.262 0.000 0.752 235 L CB -0.391 41.634 42.059 -0.056 0.000 0.896 235 L HN 0.349 nan 8.230 nan 0.000 0.433 236 I N -0.557 119.936 120.570 -0.129 0.000 2.353 236 I HA -0.210 3.944 4.170 -0.025 0.000 0.248 236 I C 2.470 178.308 176.117 -0.465 0.000 1.119 236 I CA 1.477 62.662 61.300 -0.192 0.000 1.417 236 I CB -0.289 37.641 38.000 -0.117 0.000 1.078 236 I HN 0.302 nan 8.210 nan 0.000 0.421 237 S N -0.918 114.552 115.700 -0.383 0.000 2.593 237 S HA -0.005 4.450 4.470 -0.025 0.000 0.217 237 S C 1.400 175.885 174.600 -0.191 0.000 0.966 237 S CA 0.510 58.481 58.200 -0.381 0.000 0.914 237 S CB -0.524 62.595 63.200 -0.135 0.000 0.776 237 S HN 0.517 nan 8.310 nan 0.000 0.523 238 T N -1.110 113.319 114.554 -0.209 0.000 3.228 238 T HA 0.334 4.669 4.350 -0.025 0.000 0.278 238 T C 0.019 174.664 174.700 -0.092 0.000 1.014 238 T CA -0.616 61.402 62.100 -0.137 0.000 0.904 238 T CB -0.226 68.524 68.868 -0.196 0.000 1.110 238 T HN 0.322 nan 8.240 nan 0.000 0.541 239 Q N 1.830 121.595 119.800 -0.058 0.000 2.395 239 Q HA 0.293 4.618 4.340 -0.025 0.000 0.271 239 Q C -0.015 176.002 176.000 0.027 0.000 1.026 239 Q CA -0.178 55.622 55.803 -0.006 0.000 0.900 239 Q CB 0.510 29.274 28.738 0.044 0.000 1.266 239 Q HN 0.350 nan 8.270 nan 0.000 0.430 240 S N 1.764 117.477 115.700 0.022 0.000 2.702 240 S HA -0.030 4.425 4.470 -0.025 0.000 0.314 240 S C 0.890 175.516 174.600 0.043 0.000 1.244 240 S CA 0.471 58.688 58.200 0.028 0.000 1.058 240 S CB 0.065 63.278 63.200 0.022 0.000 0.783 240 S HN 0.830 nan 8.310 nan 0.000 0.503 241 A N 3.254 126.100 122.820 0.044 0.000 2.732 241 A HA -0.234 4.071 4.320 -0.025 0.000 0.291 241 A C 0.431 178.056 177.584 0.069 0.000 1.440 241 A CA 1.134 53.202 52.037 0.051 0.000 0.967 241 A CB -1.881 17.142 19.000 0.037 0.000 0.946 241 A HN 0.762 nan 8.150 nan 0.000 0.580 242 I N 1.702 122.332 120.570 0.099 0.000 2.310 242 I HA 0.228 4.383 4.170 -0.025 0.000 0.287 242 I C -1.849 174.387 176.117 0.200 0.000 1.073 242 I CA -2.076 59.299 61.300 0.126 0.000 1.216 242 I CB 0.974 39.072 38.000 0.163 0.000 1.415 242 I HN 0.125 nan 8.210 nan 0.000 0.480 243 P HA 0.052 nan 4.420 nan 0.000 0.268 243 P C -1.283 176.128 177.300 0.185 0.000 1.204 243 P CA 0.364 63.569 63.100 0.175 0.000 0.768 243 P CB 0.747 32.543 31.700 0.160 0.000 0.842 244 Y N 1.128 121.496 120.300 0.114 0.000 2.587 244 Y HA 0.605 5.139 4.550 -0.025 0.000 0.337 244 Y C 0.258 176.259 175.900 0.168 0.000 1.065 244 Y CA -0.572 57.615 58.100 0.146 0.000 1.126 244 Y CB 2.170 40.739 38.460 0.181 0.000 1.279 244 Y HN 0.486 nan 8.280 nan 0.000 0.489 245 A N 2.246 125.235 122.820 0.282 0.000 2.374 245 A HA 0.649 4.954 4.320 -0.025 0.000 0.305 245 A C -2.138 175.579 177.584 0.221 0.000 1.053 245 A CA -0.611 51.566 52.037 0.233 0.000 0.726 245 A CB 1.110 20.252 19.000 0.238 0.000 1.229 245 A HN 0.623 nan 8.150 nan 0.000 0.431 246 L N 1.883 123.229 121.223 0.205 0.000 2.309 246 L HA 0.785 5.110 4.340 -0.025 0.000 0.282 246 L C 0.088 177.072 176.870 0.190 0.000 1.036 246 L CA -0.243 54.636 54.840 0.066 0.000 0.806 246 L CB 1.234 43.145 42.059 -0.247 0.000 1.220 246 L HN 0.732 nan 8.230 nan 0.000 0.429 247 R N 4.293 124.896 120.500 0.172 0.000 2.409 247 R HA 0.603 4.928 4.340 -0.025 0.000 0.313 247 R C -1.846 174.360 176.300 -0.156 0.000 0.953 247 R CA -0.657 55.465 56.100 0.036 0.000 0.849 247 R CB 1.490 31.767 30.300 -0.039 0.000 1.171 247 R HN 0.591 nan 8.270 nan 0.000 0.458 248 V N 4.609 124.412 119.914 -0.186 0.000 2.320 248 V HA 0.182 4.287 4.120 -0.025 0.000 0.265 248 V C 0.137 175.951 176.094 -0.466 0.000 1.048 248 V CA -0.340 61.744 62.300 -0.360 0.000 0.865 248 V CB 0.899 32.406 31.823 -0.527 0.000 1.043 248 V HN 0.755 nan 8.190 nan 0.000 0.474 249 E N 4.119 124.062 120.200 -0.429 0.000 2.167 249 E HA 0.490 4.825 4.350 -0.025 0.000 0.284 249 E C -1.197 175.138 176.600 -0.443 0.000 1.016 249 E CA -0.617 55.526 56.400 -0.428 0.000 0.817 249 E CB 1.095 30.567 29.700 -0.380 0.000 1.080 249 E HN 0.414 nan 8.360 nan 0.000 0.397 250 L N 3.317 124.228 121.223 -0.519 0.000 2.286 250 L HA 0.536 4.861 4.340 -0.025 0.000 0.265 250 L C -0.487 176.149 176.870 -0.391 0.000 1.012 250 L CA -0.457 54.089 54.840 -0.489 0.000 0.818 250 L CB 1.775 43.439 42.059 -0.659 0.000 1.337 250 L HN 0.597 nan 8.230 nan 0.000 0.438 251 E N -0.028 120.042 120.200 -0.216 0.000 2.347 251 E HA 0.332 4.667 4.350 -0.025 0.000 0.285 251 E C -1.886 174.755 176.600 0.070 0.000 0.925 251 E CA -0.590 55.774 56.400 -0.060 0.000 0.779 251 E CB 1.646 31.274 29.700 -0.120 0.000 1.233 251 E HN 0.712 nan 8.360 nan 0.000 0.414 252 D N 1.531 122.126 120.400 0.325 0.000 2.466 252 D HA 0.252 4.877 4.640 -0.025 0.000 0.262 252 D C -0.483 175.924 176.300 0.178 0.000 1.177 252 D CA -0.505 53.724 54.000 0.382 0.000 1.035 252 D CB 0.306 41.470 40.800 0.607 0.000 1.105 252 D HN 0.357 nan 8.370 nan 0.000 0.551 253 W N 0.079 121.527 121.300 0.248 0.000 1.438 253 W HA 0.407 5.052 4.660 -0.025 0.000 0.455 253 W C 0.237 176.840 176.519 0.140 0.000 0.656 253 W CA -0.516 56.923 57.345 0.157 0.000 2.049 253 W CB -0.717 28.822 29.460 0.132 0.000 1.683 253 W HN 0.271 nan 8.180 nan 0.000 0.228 254 N N -0.047 118.808 118.700 0.259 0.000 1.973 254 N HA -0.009 4.715 4.740 -0.025 0.000 0.219 254 N C 1.101 176.688 175.510 0.128 0.000 1.447 254 N CA 0.670 53.828 53.050 0.180 0.000 0.825 254 N CB 0.472 39.056 38.487 0.161 0.000 1.096 254 N HN 0.364 nan 8.380 nan 0.000 0.595 255 G N 1.586 110.454 108.800 0.113 0.000 2.162 255 G HA2 -0.307 3.638 3.960 -0.025 0.000 0.260 255 G HA3 -0.307 3.638 3.960 -0.025 0.000 0.260 255 G C 0.005 174.963 174.900 0.097 0.000 0.976 255 G CA 0.128 45.274 45.100 0.077 0.000 0.655 255 G HN 0.239 nan 8.290 nan 0.000 0.533 256 R N 0.983 121.583 120.500 0.167 0.000 2.308 256 R HA 0.517 4.842 4.340 -0.025 0.000 0.305 256 R C 0.002 176.456 176.300 0.257 0.000 1.053 256 R CA 0.556 56.799 56.100 0.238 0.000 0.957 256 R CB 0.952 31.445 30.300 0.320 0.000 1.022 256 R HN 0.453 nan 8.270 nan 0.000 0.461 257 T N -1.088 113.533 114.554 0.112 0.000 2.881 257 T HA 0.412 4.746 4.350 -0.025 0.000 0.291 257 T C -0.050 174.511 174.700 -0.233 0.000 0.990 257 T CA -0.871 61.167 62.100 -0.103 0.000 0.976 257 T CB 1.608 70.401 68.868 -0.125 0.000 0.970 257 T HN 0.544 nan 8.240 nan 0.000 0.438 258 S N 2.024 117.363 115.700 -0.603 0.000 2.726 258 S HA 0.970 5.425 4.470 -0.025 0.000 0.308 258 S C -0.075 174.192 174.600 -0.555 0.000 1.115 258 S CA -0.613 57.219 58.200 -0.614 0.000 0.965 258 S CB 1.685 64.204 63.200 -1.136 0.000 1.145 258 S HN 1.403 nan 8.310 nan 0.000 0.532 259 T N -3.407 110.904 114.554 -0.405 0.000 2.843 259 T HA 0.801 5.136 4.350 -0.025 0.000 0.302 259 T C -1.297 173.275 174.700 -0.213 0.000 1.232 259 T CA -0.678 61.214 62.100 -0.346 0.000 1.009 259 T CB 1.294 69.999 68.868 -0.272 0.000 1.254 259 T HN 1.705 nan 8.240 nan 0.000 0.504 260 A N 1.689 124.406 122.820 -0.172 0.000 2.476 260 A HA 0.661 4.966 4.320 -0.025 0.000 0.280 260 A C -1.531 176.010 177.584 -0.071 0.000 1.081 260 A CA -0.766 51.285 52.037 0.023 0.000 0.753 260 A CB 0.936 20.164 19.000 0.379 0.000 1.248 260 A HN 0.786 nan 8.150 nan 0.000 0.424 261 D N 0.980 121.190 120.400 -0.316 0.000 2.177 261 D HA 0.595 5.220 4.640 -0.025 0.000 0.247 261 D C -1.191 174.813 176.300 -0.493 0.000 1.063 261 D CA 0.657 54.517 54.000 -0.233 0.000 0.867 261 D CB 0.895 41.601 40.800 -0.157 0.000 1.168 261 D HN 0.416 nan 8.370 nan 0.000 0.445 262 Y N 0.498 120.745 120.300 -0.088 0.000 2.361 262 Y HA 0.562 5.097 4.550 -0.025 0.000 0.337 262 Y C 0.255 176.057 175.900 -0.163 0.000 0.965 262 Y CA -1.214 56.791 58.100 -0.159 0.000 1.091 262 Y CB 1.695 40.045 38.460 -0.183 0.000 1.182 262 Y HN 0.402 nan 8.280 nan 0.000 0.450 263 A N 2.870 125.487 122.820 -0.339 0.000 2.316 263 A HA 0.622 4.926 4.320 -0.025 0.000 0.284 263 A C 0.299 177.659 177.584 -0.374 0.000 1.115 263 A CA -0.517 51.138 52.037 -0.637 0.000 0.812 263 A CB 0.221 18.339 19.000 -1.470 0.000 1.064 263 A HN 0.936 nan 8.150 nan 0.000 0.489 264 M N -0.023 119.377 119.600 -0.333 0.000 2.653 264 M HA -0.162 4.303 4.480 -0.025 0.000 0.203 264 M C -0.154 176.208 176.300 0.103 0.000 0.502 264 M CA 0.314 55.561 55.300 -0.088 0.000 0.601 264 M CB -2.389 30.147 32.600 -0.108 0.000 2.228 264 M HN 0.753 nan 8.290 nan 0.000 0.711 265 F N 1.421 121.416 119.950 0.075 0.000 2.628 265 F HA 0.377 4.889 4.527 -0.025 0.000 0.362 265 F C 0.652 176.499 175.800 0.077 0.000 1.148 265 F CA 0.965 59.042 58.000 0.127 0.000 1.352 265 F CB 0.384 39.487 39.000 0.170 0.000 1.081 265 F HN 0.220 nan 8.300 nan 0.000 0.605 266 K N 3.877 123.643 120.400 -1.057 0.000 2.610 266 K HA 0.558 4.862 4.320 -0.025 0.000 0.267 266 K C -2.288 173.813 176.600 -0.832 0.000 0.943 266 K CA -0.785 55.063 56.287 -0.732 0.000 0.862 266 K CB 1.754 34.090 32.500 -0.273 0.000 1.376 266 K HN 0.508 nan 8.250 nan 0.000 0.412 267 V N 1.985 121.614 119.914 -0.475 0.000 2.735 267 V HA 0.653 4.758 4.120 -0.025 0.000 0.310 267 V C 0.447 176.590 176.094 0.082 0.000 1.061 267 V CA -0.371 61.807 62.300 -0.203 0.000 0.913 267 V CB 1.829 33.610 31.823 -0.070 0.000 1.005 267 V HN 0.918 nan 8.190 nan 0.000 0.428 268 G N 3.983 112.819 108.800 0.061 0.000 2.557 268 G HA2 0.666 4.611 3.960 -0.025 0.000 0.302 268 G HA3 0.666 4.611 3.960 -0.025 0.000 0.302 268 G C -2.757 171.888 174.900 -0.424 0.000 1.311 268 G CA -1.366 43.713 45.100 -0.035 0.000 1.030 268 G HN 0.543 nan 8.290 nan 0.000 0.509 269 P HA 0.179 nan 4.420 nan 0.000 0.276 269 P C 0.427 177.338 177.300 -0.648 0.000 1.244 269 P CA -0.203 62.399 63.100 -0.830 0.000 0.801 269 P CB 2.112 33.525 31.700 -0.478 0.000 1.006 270 E N 1.549 121.268 120.200 -0.802 0.000 2.169 270 E HA -0.285 4.050 4.350 -0.025 0.000 0.202 270 E C 1.973 178.396 176.600 -0.295 0.000 1.016 270 E CA 2.019 58.015 56.400 -0.674 0.000 0.817 270 E CB -0.447 29.070 29.700 -0.305 0.000 0.736 270 E HN 0.539 nan 8.360 nan 0.000 0.462 271 A N 1.018 123.707 122.820 -0.218 0.000 1.997 271 A HA -0.230 4.075 4.320 -0.025 0.000 0.221 271 A C 1.748 179.258 177.584 -0.124 0.000 1.172 271 A CA 1.991 53.947 52.037 -0.135 0.000 0.645 271 A CB -0.178 18.762 19.000 -0.100 0.000 0.813 271 A HN 0.191 nan 8.150 nan 0.000 0.454 272 D N -1.344 118.967 120.400 -0.148 0.000 2.559 272 D HA 0.149 4.774 4.640 -0.025 0.000 0.234 272 D C -0.267 176.001 176.300 -0.053 0.000 1.226 272 D CA -0.168 53.778 54.000 -0.090 0.000 0.830 272 D CB -0.178 40.577 40.800 -0.075 0.000 1.028 272 D HN 0.048 nan 8.370 nan 0.000 0.492 273 K N 0.796 121.151 120.400 -0.075 0.000 3.148 273 K HA -0.255 4.049 4.320 -0.025 0.000 0.267 273 K C -0.592 176.163 176.600 0.258 0.000 0.996 273 K CA 0.338 56.693 56.287 0.113 0.000 0.737 273 K CB -2.591 29.999 32.500 0.149 0.000 1.308 273 K HN 0.458 nan 8.250 nan 0.000 0.470 274 Y N -1.569 118.841 120.300 0.182 0.000 3.001 274 Y HA -0.320 4.215 4.550 -0.025 0.000 0.207 274 Y C 1.120 177.211 175.900 0.318 0.000 1.231 274 Y CA 1.256 59.440 58.100 0.140 0.000 1.024 274 Y CB -1.460 37.018 38.460 0.030 0.000 1.267 274 Y HN 0.356 nan 8.280 nan 0.000 0.501 275 R N 1.274 121.930 120.500 0.260 0.000 2.489 275 R HA 0.323 4.648 4.340 -0.025 0.000 0.287 275 R C -0.089 176.195 176.300 -0.027 0.000 1.053 275 R CA -0.653 55.553 56.100 0.176 0.000 1.036 275 R CB 0.399 30.728 30.300 0.049 0.000 0.966 275 R HN 0.325 nan 8.270 nan 0.000 0.432 276 L N 4.494 125.540 121.223 -0.296 0.000 2.292 276 L HA 0.443 4.767 4.340 -0.025 0.000 0.284 276 L C -0.742 175.848 176.870 -0.466 0.000 1.065 276 L CA 0.367 54.767 54.840 -0.732 0.000 0.806 276 L CB 1.610 42.682 42.059 -1.645 0.000 1.175 276 L HN 0.859 nan 8.230 nan 0.000 0.431 277 T N 2.014 116.316 114.554 -0.420 0.000 2.894 277 T HA 0.759 5.094 4.350 -0.025 0.000 0.309 277 T C -1.089 173.516 174.700 -0.159 0.000 1.208 277 T CA -0.492 61.431 62.100 -0.295 0.000 1.016 277 T CB 1.473 70.211 68.868 -0.216 0.000 1.192 277 T HN 0.910 nan 8.240 nan 0.000 0.491 278 Y N -0.756 119.493 120.300 -0.085 0.000 2.592 278 Y HA 0.814 5.348 4.550 -0.025 0.000 0.334 278 Y C 0.605 176.538 175.900 0.056 0.000 1.136 278 Y CA -0.997 57.106 58.100 0.006 0.000 1.042 278 Y CB 0.851 39.402 38.460 0.152 0.000 1.325 278 Y HN 0.800 nan 8.280 nan 0.000 0.457 279 A N 2.094 125.056 122.820 0.235 0.000 1.872 279 A HA 0.286 4.591 4.320 -0.025 0.000 0.214 279 A C -0.179 177.693 177.584 0.479 0.000 1.187 279 A CA 2.082 54.257 52.037 0.231 0.000 0.614 279 A CB -0.599 18.506 19.000 0.175 0.000 0.826 279 A HN 1.242 nan 8.150 nan 0.000 0.442 280 Y N -5.554 115.026 120.300 0.467 0.000 2.620 280 Y HA 0.545 5.080 4.550 -0.025 0.000 0.331 280 Y C -0.884 175.221 175.900 0.342 0.000 1.173 280 Y CA -2.417 55.960 58.100 0.462 0.000 1.076 280 Y CB 0.013 38.617 38.460 0.239 0.000 1.336 280 Y HN 0.100 nan 8.280 nan 0.000 0.459 281 F N 3.291 123.424 119.950 0.304 0.000 2.571 281 F HA 0.509 5.021 4.527 -0.025 0.000 0.384 281 F C 0.674 176.487 175.800 0.021 0.000 1.058 281 F CA 0.079 57.985 58.000 -0.157 0.000 1.200 281 F CB 1.044 40.012 39.000 -0.053 0.000 1.077 281 F HN 0.788 nan 8.300 nan 0.000 0.558 282 A N 4.961 127.378 122.820 -0.671 0.000 2.460 282 A HA 0.594 4.899 4.320 -0.025 0.000 0.258 282 A C 0.806 178.061 177.584 -0.549 0.000 1.300 282 A CA 0.360 52.183 52.037 -0.356 0.000 0.913 282 A CB -1.188 17.704 19.000 -0.180 0.000 1.031 282 A HN 1.730 nan 8.150 nan 0.000 0.512 283 G N -2.200 105.858 108.800 -1.237 0.000 2.587 283 G HA2 0.540 4.484 3.960 -0.025 0.000 0.686 283 G HA3 0.540 4.484 3.960 -0.025 0.000 0.686 283 G C 0.026 174.569 174.900 -0.595 0.000 1.236 283 G CA -0.313 44.343 45.100 -0.739 0.000 0.820 283 G HN 2.306 nan 8.290 nan 0.000 0.645 284 G N 0.284 109.014 108.800 -0.117 0.000 2.350 284 G HA2 0.550 4.495 3.960 -0.025 0.000 0.274 284 G HA3 0.550 4.495 3.960 -0.025 0.000 0.274 284 G C 0.216 175.218 174.900 0.171 0.000 1.621 284 G CA 0.605 45.714 45.100 0.016 0.000 0.935 284 G HN 1.691 nan 8.290 nan 0.000 0.694 285 D N 0.627 121.077 120.400 0.083 0.000 2.403 285 D HA 0.035 4.660 4.640 -0.025 0.000 0.227 285 D C 1.845 178.234 176.300 0.149 0.000 0.995 285 D CA 0.996 55.080 54.000 0.140 0.000 0.928 285 D CB 0.130 41.002 40.800 0.120 0.000 0.887 285 D HN 0.717 nan 8.370 nan 0.000 0.529 286 A N 0.562 123.401 122.820 0.032 0.000 1.935 286 A HA 0.454 4.759 4.320 -0.025 0.000 0.214 286 A C 1.394 179.251 177.584 0.454 0.000 1.178 286 A CA 1.051 53.064 52.037 -0.039 0.000 0.640 286 A CB -0.381 18.454 19.000 -0.274 0.000 0.825 286 A HN 0.638 nan 8.150 nan 0.000 0.447 287 G N -0.954 108.114 108.800 0.447 0.000 2.587 287 G HA2 0.038 3.982 3.960 -0.025 0.000 0.686 287 G HA3 0.038 3.982 3.960 -0.025 0.000 0.686 287 G C -0.891 174.084 174.900 0.126 0.000 1.236 287 G CA -0.072 45.205 45.100 0.294 0.000 0.820 287 G HN 0.232 nan 8.290 nan 0.000 0.645 288 D N 1.210 121.319 120.400 -0.484 0.000 2.713 288 D HA 0.476 5.101 4.640 -0.025 0.000 0.229 288 D C 1.686 177.865 176.300 -0.203 0.000 1.136 288 D CA 0.704 54.294 54.000 -0.683 0.000 1.010 288 D CB 0.256 40.343 40.800 -1.189 0.000 1.084 288 D HN 0.851 nan 8.370 nan 0.000 0.495 289 A N 2.247 124.820 122.820 -0.411 0.000 1.978 289 A HA -0.194 4.111 4.320 -0.025 0.000 0.220 289 A C 1.671 179.213 177.584 -0.069 0.000 1.170 289 A CA 0.774 52.432 52.037 -0.632 0.000 0.636 289 A CB -0.614 17.232 19.000 -1.924 0.000 0.810 289 A HN 0.454 nan 8.150 nan 0.000 0.448 290 F N 0.210 120.132 119.950 -0.048 0.000 2.333 290 F HA -0.107 4.405 4.527 -0.025 0.000 0.300 290 F C 1.893 177.909 175.800 0.361 0.000 1.083 290 F CA 1.179 59.331 58.000 0.253 0.000 1.395 290 F CB -0.912 38.174 39.000 0.143 0.000 1.056 290 F HN 0.381 nan 8.300 nan 0.000 0.529 291 D N -0.818 119.853 120.400 0.453 0.000 2.317 291 D HA 0.254 4.879 4.640 -0.025 0.000 0.211 291 D C 0.996 177.423 176.300 0.212 0.000 0.966 291 D CA 1.204 55.396 54.000 0.319 0.000 0.876 291 D CB 0.219 41.153 40.800 0.222 0.000 0.927 291 D HN 0.298 nan 8.370 nan 0.000 0.519 292 G N -1.344 107.586 108.800 0.216 0.000 2.381 292 G HA2 0.157 4.102 3.960 -0.025 0.000 0.672 292 G HA3 0.157 4.102 3.960 -0.025 0.000 0.672 292 G C -1.427 173.580 174.900 0.179 0.000 1.324 292 G CA -0.615 44.590 45.100 0.176 0.000 0.975 292 G HN 0.148 nan 8.290 nan 0.000 0.593 293 F N 0.360 120.253 119.950 -0.094 0.000 2.628 293 F HA 0.579 5.091 4.527 -0.025 0.000 0.309 293 F C -1.384 174.197 175.800 -0.364 0.000 1.108 293 F CA -0.791 57.026 58.000 -0.305 0.000 0.971 293 F CB 2.414 41.085 39.000 -0.549 0.000 1.279 293 F HN 0.534 nan 8.300 nan 0.000 0.441 294 D N 4.273 124.267 120.400 -0.678 0.000 2.396 294 D HA 0.230 4.855 4.640 -0.025 0.000 0.225 294 D C 0.249 176.341 176.300 -0.347 0.000 1.121 294 D CA 0.057 53.836 54.000 -0.368 0.000 0.853 294 D CB 0.425 41.040 40.800 -0.308 0.000 1.043 294 D HN 0.369 nan 8.370 nan 0.000 0.500 295 F N 1.491 121.524 119.950 0.138 0.000 2.569 295 F HA 0.199 4.710 4.527 -0.025 0.000 0.295 295 F C 2.329 178.196 175.800 0.113 0.000 1.115 295 F CA 0.666 58.788 58.000 0.204 0.000 1.450 295 F CB 0.258 39.384 39.000 0.211 0.000 1.107 295 F HN 0.627 nan 8.300 nan 0.000 0.563 296 G N -0.234 108.694 108.800 0.214 0.000 2.175 296 G HA2 -0.283 3.662 3.960 -0.025 0.000 0.244 296 G HA3 -0.283 3.662 3.960 -0.025 0.000 0.244 296 G C 0.902 175.893 174.900 0.152 0.000 0.982 296 G CA 0.511 45.694 45.100 0.138 0.000 0.641 296 G HN 0.289 nan 8.290 nan 0.000 0.527 297 D N 0.353 120.878 120.400 0.207 0.000 2.183 297 D HA 0.228 4.853 4.640 -0.025 0.000 0.203 297 D C 0.756 177.148 176.300 0.153 0.000 0.969 297 D CA 1.574 55.674 54.000 0.166 0.000 0.842 297 D CB 0.267 41.164 40.800 0.162 0.000 0.957 297 D HN 0.594 nan 8.370 nan 0.000 0.484 298 D N -2.865 117.637 120.400 0.170 0.000 2.717 298 D HA 0.186 4.810 4.640 -0.025 0.000 0.223 298 D C -2.240 174.115 176.300 0.091 0.000 1.240 298 D CA -1.393 52.702 54.000 0.158 0.000 0.801 298 D CB 2.202 43.165 40.800 0.272 0.000 1.556 298 D HN -0.359 nan 8.370 nan 0.000 0.462 299 P HA -0.014 nan 4.420 nan 0.000 0.223 299 P C 0.337 177.590 177.300 -0.078 0.000 1.144 299 P CA 0.792 63.886 63.100 -0.010 0.000 0.783 299 P CB 0.310 32.005 31.700 -0.008 0.000 0.771 300 S N -1.482 114.124 115.700 -0.155 0.000 2.540 300 S HA 0.018 4.473 4.470 -0.025 0.000 0.218 300 S C 1.076 175.406 174.600 -0.451 0.000 0.977 300 S CA -0.096 57.856 58.200 -0.413 0.000 0.918 300 S CB -0.490 62.220 63.200 -0.816 0.000 0.806 300 S HN 0.135 nan 8.310 nan 0.000 0.496 301 D N 2.879 123.217 120.400 -0.103 0.000 2.303 301 D HA -0.240 4.385 4.640 -0.025 0.000 0.190 301 D C 1.811 178.165 176.300 0.089 0.000 1.011 301 D CA 1.611 55.690 54.000 0.131 0.000 0.860 301 D CB -0.301 40.636 40.800 0.227 0.000 0.961 301 D HN 0.236 nan 8.370 nan 0.000 0.453 302 K N -0.188 120.229 120.400 0.029 0.000 2.052 302 K HA -0.198 4.107 4.320 -0.025 0.000 0.215 302 K C 2.071 178.716 176.600 0.076 0.000 1.053 302 K CA 1.201 57.514 56.287 0.042 0.000 0.934 302 K CB -0.836 31.663 32.500 -0.000 0.000 0.717 302 K HN 0.170 nan 8.250 nan 0.000 0.450 303 F N -0.144 119.709 119.950 -0.161 0.000 2.216 303 F HA -0.085 4.426 4.527 -0.025 0.000 0.300 303 F C 1.360 177.149 175.800 -0.018 0.000 1.085 303 F CA 1.207 59.113 58.000 -0.156 0.000 1.326 303 F CB -0.199 38.616 39.000 -0.308 0.000 1.027 303 F HN 0.009 nan 8.300 nan 0.000 0.497 304 F N 0.040 119.928 119.950 -0.103 0.000 2.615 304 F HA 0.078 4.590 4.527 -0.025 0.000 0.297 304 F C 2.259 177.942 175.800 -0.195 0.000 1.124 304 F CA 1.069 58.926 58.000 -0.238 0.000 1.451 304 F CB -1.465 37.467 39.000 -0.113 0.000 1.103 304 F HN 0.075 nan 8.300 nan 0.000 0.569 305 T N -3.462 111.139 114.554 0.079 0.000 3.132 305 T HA 0.196 4.531 4.350 -0.025 0.000 0.274 305 T C 0.532 175.193 174.700 -0.066 0.000 1.011 305 T CA -0.117 62.007 62.100 0.040 0.000 0.899 305 T CB -0.624 68.401 68.868 0.262 0.000 1.089 305 T HN 0.053 nan 8.240 nan 0.000 0.543 306 S N 0.696 116.346 115.700 -0.084 0.000 2.562 306 S HA 0.396 4.851 4.470 -0.025 0.000 0.275 306 S C 0.141 174.633 174.600 -0.180 0.000 1.281 306 S CA -0.555 57.636 58.200 -0.016 0.000 1.045 306 S CB 0.836 64.069 63.200 0.055 0.000 0.962 306 S HN 0.434 nan 8.310 nan 0.000 0.503 307 H N 0.329 119.467 119.070 0.114 0.000 2.648 307 H HA 0.343 4.884 4.556 -0.025 0.000 0.265 307 H C 0.358 175.587 175.328 -0.164 0.000 0.961 307 H CA -0.193 55.842 56.048 -0.022 0.000 1.185 307 H CB 0.056 29.730 29.762 -0.147 0.000 1.449 307 H HN 0.520 nan 8.280 nan 0.000 0.523 308 N N 1.138 119.824 118.700 -0.024 0.000 2.452 308 N HA 0.072 4.797 4.740 -0.025 0.000 0.266 308 N C 1.065 176.456 175.510 -0.198 0.000 1.209 308 N CA 1.283 54.183 53.050 -0.250 0.000 0.929 308 N CB 0.475 38.667 38.487 -0.492 0.000 1.063 308 N HN 0.689 nan 8.380 nan 0.000 0.472 309 G N 2.849 111.519 108.800 -0.218 0.000 2.175 309 G HA2 -0.221 3.723 3.960 -0.025 0.000 0.244 309 G HA3 -0.221 3.723 3.960 -0.025 0.000 0.244 309 G C 0.181 175.043 174.900 -0.064 0.000 0.982 309 G CA -0.152 44.868 45.100 -0.133 0.000 0.641 309 G HN 0.496 nan 8.290 nan 0.000 0.527 310 M N 1.078 120.649 119.600 -0.050 0.000 2.235 310 M HA 0.338 4.803 4.480 -0.025 0.000 0.351 310 M C 0.841 177.265 176.300 0.206 0.000 1.178 310 M CA 0.079 55.418 55.300 0.064 0.000 1.143 310 M CB 0.747 33.412 32.600 0.109 0.000 1.530 310 M HN 0.310 nan 8.290 nan 0.000 0.461 311 Q N 0.896 120.834 119.800 0.230 0.000 2.260 311 Q HA 0.361 4.686 4.340 -0.025 0.000 0.242 311 Q C -0.821 175.438 176.000 0.431 0.000 0.932 311 Q CA -0.488 55.519 55.803 0.340 0.000 0.891 311 Q CB 1.168 30.026 28.738 0.200 0.000 1.222 311 Q HN 0.463 nan 8.270 nan 0.000 0.453 312 F N 0.836 120.975 119.950 0.316 0.000 2.471 312 F HA 0.104 4.616 4.527 -0.025 0.000 0.353 312 F C -0.183 175.719 175.800 0.170 0.000 1.113 312 F CA 0.585 58.576 58.000 -0.016 0.000 1.262 312 F CB 0.815 39.741 39.000 -0.123 0.000 1.146 312 F HN 0.296 nan 8.300 nan 0.000 0.578 313 S N 2.089 117.526 115.700 -0.439 0.000 2.548 313 S HA 0.635 5.090 4.470 -0.025 0.000 0.276 313 S C -0.676 173.734 174.600 -0.317 0.000 1.129 313 S CA -0.739 57.371 58.200 -0.151 0.000 0.931 313 S CB 1.859 64.993 63.200 -0.110 0.000 1.068 313 S HN 0.792 nan 8.310 nan 0.000 0.480 314 T N -0.788 113.748 114.554 -0.032 0.000 2.887 314 T HA 0.505 4.840 4.350 -0.025 0.000 0.292 314 T C 1.249 175.945 174.700 -0.008 0.000 1.087 314 T CA -1.067 60.997 62.100 -0.061 0.000 1.009 314 T CB 0.868 69.766 68.868 0.051 0.000 1.203 314 T HN 0.822 nan 8.240 nan 0.000 0.518 315 W N 1.888 123.207 121.300 0.031 0.000 2.338 315 W HA -0.134 4.511 4.660 -0.025 0.000 0.304 315 W C 0.570 177.107 176.519 0.030 0.000 1.212 315 W CA 1.899 59.257 57.345 0.021 0.000 1.264 315 W CB -0.945 28.527 29.460 0.020 0.000 1.142 315 W HN 0.784 nan 8.180 nan 0.000 0.512 316 D N -0.040 119.774 120.400 -0.976 0.000 2.324 316 D HA -0.040 4.585 4.640 -0.025 0.000 0.235 316 D C -0.383 175.677 176.300 -0.400 0.000 1.095 316 D CA 0.153 53.618 54.000 -0.891 0.000 0.871 316 D CB -0.965 38.962 40.800 -1.455 0.000 0.906 316 D HN 0.341 nan 8.370 nan 0.000 0.522 317 N N 0.648 119.195 118.700 -0.255 0.000 2.751 317 N HA -0.021 4.703 4.740 -0.025 0.000 0.234 317 N C -1.560 173.857 175.510 -0.155 0.000 1.403 317 N CA -0.381 52.505 53.050 -0.273 0.000 0.747 317 N CB 0.741 38.942 38.487 -0.477 0.000 1.326 317 N HN -0.114 nan 8.380 nan 0.000 0.532 318 D N 1.229 121.563 120.400 -0.110 0.000 2.342 318 D HA 0.070 4.695 4.640 -0.025 0.000 0.260 318 D C -0.298 175.959 176.300 -0.071 0.000 1.278 318 D CA 0.619 54.584 54.000 -0.058 0.000 0.910 318 D CB 0.363 41.141 40.800 -0.038 0.000 1.079 318 D HN 0.573 nan 8.370 nan 0.000 0.496 319 N N 2.631 121.308 118.700 -0.038 0.000 2.299 319 N HA 0.047 4.771 4.740 -0.025 0.000 0.246 319 N C -0.504 175.013 175.510 0.012 0.000 1.254 319 N CA -0.594 52.444 53.050 -0.021 0.000 0.879 319 N CB 0.634 39.124 38.487 0.005 0.000 1.214 319 N HN 0.449 nan 8.380 nan 0.000 0.510 320 D N 0.229 120.637 120.400 0.013 0.000 2.376 320 D HA 0.101 4.725 4.640 -0.025 0.000 0.268 320 D C 0.456 176.771 176.300 0.024 0.000 1.252 320 D CA -0.005 54.012 54.000 0.028 0.000 1.041 320 D CB 0.617 41.447 40.800 0.050 0.000 1.109 320 D HN -0.262 nan 8.370 nan 0.000 0.552 321 K N -1.091 119.323 120.400 0.024 0.000 2.896 321 K HA 0.224 4.529 4.320 -0.025 0.000 0.210 321 K C -1.073 175.569 176.600 0.070 0.000 1.116 321 K CA -0.534 55.760 56.287 0.012 0.000 1.050 321 K CB -0.020 32.446 32.500 -0.057 0.000 0.812 321 K HN 0.342 nan 8.250 nan 0.000 0.462 322 F N 0.984 120.866 119.950 -0.114 0.000 2.561 322 F HA 0.221 4.733 4.527 -0.025 0.000 0.321 322 F C 1.471 177.215 175.800 -0.093 0.000 1.065 322 F CA -1.531 56.385 58.000 -0.141 0.000 0.934 322 F CB 2.104 41.009 39.000 -0.159 0.000 1.215 322 F HN -0.004 nan 8.300 nan 0.000 0.471 323 E N 2.029 121.845 120.200 -0.640 0.000 2.110 323 E HA 0.104 4.438 4.350 -0.025 0.000 0.193 323 E C 0.926 177.066 176.600 -0.767 0.000 0.988 323 E CA 1.609 57.637 56.400 -0.621 0.000 0.804 323 E CB -0.481 28.907 29.700 -0.521 0.000 0.745 323 E HN 0.760 nan 8.360 nan 0.000 0.458 324 G N -0.520 107.377 108.800 -1.504 0.000 2.695 324 G HA2 0.188 4.133 3.960 -0.025 0.000 0.213 324 G HA3 0.188 4.133 3.960 -0.025 0.000 0.213 324 G C -0.885 173.878 174.900 -0.228 0.000 1.406 324 G CA -0.419 44.244 45.100 -0.729 0.000 1.049 324 G HN 0.298 nan 8.290 nan 0.000 0.573 325 N N -1.359 117.340 118.700 -0.002 0.000 2.564 325 N HA 0.258 4.983 4.740 -0.025 0.000 0.248 325 N C 0.893 176.477 175.510 0.123 0.000 0.986 325 N CA -0.721 52.373 53.050 0.073 0.000 0.921 325 N CB 0.984 39.505 38.487 0.056 0.000 1.136 325 N HN 0.294 nan 8.380 nan 0.000 0.509 326 c N 2.139 120.823 118.600 0.141 0.000 2.436 326 c HA -0.109 4.446 4.570 -0.025 0.000 0.277 326 c C 2.744 176.827 174.090 -0.012 0.000 1.241 326 c CA 1.256 57.608 56.329 0.038 0.000 1.721 326 c CB -1.172 41.336 42.510 -0.004 0.000 2.043 326 c HN 0.919 nan 8.230 nan 0.000 0.472 327 A N 0.302 123.126 122.820 0.006 0.000 1.883 327 A HA -0.284 4.021 4.320 -0.025 0.000 0.217 327 A C 2.073 179.700 177.584 0.072 0.000 1.186 327 A CA 2.173 54.219 52.037 0.014 0.000 0.624 327 A CB -0.783 18.216 19.000 -0.001 0.000 0.822 327 A HN 0.745 nan 8.150 nan 0.000 0.444 328 E N -0.603 119.659 120.200 0.103 0.000 2.268 328 E HA -0.209 4.126 4.350 -0.025 0.000 0.195 328 E C 2.065 178.648 176.600 -0.030 0.000 0.995 328 E CA 1.118 57.576 56.400 0.097 0.000 0.836 328 E CB -0.106 29.667 29.700 0.123 0.000 0.763 328 E HN 0.789 nan 8.360 nan 0.000 0.491 329 Q N -0.036 119.693 119.800 -0.118 0.000 2.033 329 Q HA -0.106 4.219 4.340 -0.025 0.000 0.196 329 Q C 1.288 177.053 176.000 -0.392 0.000 0.970 329 Q CA 1.472 57.031 55.803 -0.407 0.000 0.828 329 Q CB 0.154 28.534 28.738 -0.597 0.000 0.895 329 Q HN 0.229 nan 8.270 nan 0.000 0.440 330 D N -0.511 119.775 120.400 -0.190 0.000 2.355 330 D HA 0.079 4.704 4.640 -0.025 0.000 0.218 330 D C 0.115 176.435 176.300 0.032 0.000 1.004 330 D CA 0.687 54.666 54.000 -0.034 0.000 0.880 330 D CB 0.170 41.025 40.800 0.093 0.000 0.911 330 D HN 0.392 nan 8.370 nan 0.000 0.528 331 G N 0.730 109.545 108.800 0.025 0.000 2.374 331 G HA2 -0.109 3.836 3.960 -0.025 0.000 0.289 331 G HA3 -0.109 3.836 3.960 -0.025 0.000 0.289 331 G C 0.194 175.169 174.900 0.125 0.000 1.004 331 G CA 0.613 45.750 45.100 0.062 0.000 1.292 331 G HN 0.572 nan 8.290 nan 0.000 0.502 332 S N -1.318 114.480 115.700 0.164 0.000 2.680 332 S HA 0.866 5.321 4.470 -0.025 0.000 0.276 332 S C -0.151 174.452 174.600 0.005 0.000 1.189 332 S CA 0.057 58.383 58.200 0.209 0.000 0.909 332 S CB 1.267 64.615 63.200 0.246 0.000 1.227 332 S HN 1.939 nan 8.310 nan 0.000 0.501 333 G N 0.017 108.629 108.800 -0.313 0.000 2.590 333 G HA2 0.639 4.584 3.960 -0.025 0.000 0.310 333 G HA3 0.639 4.584 3.960 -0.025 0.000 0.310 333 G C -1.458 172.857 174.900 -0.974 0.000 1.347 333 G CA -0.589 43.774 45.100 -1.228 0.000 0.963 333 G HN 0.796 nan 8.290 nan 0.000 0.494 334 W N 2.833 123.156 121.300 -1.628 0.000 2.986 334 W HA 0.271 4.916 4.660 -0.025 0.000 0.345 334 W C -1.457 174.474 176.519 -0.980 0.000 1.191 334 W CA -1.228 55.410 57.345 -1.179 0.000 1.170 334 W CB 0.995 30.247 29.460 -0.346 0.000 1.438 334 W HN 0.463 nan 8.180 nan 0.000 0.567 335 W N 5.196 126.082 121.300 -0.690 0.000 1.836 335 W HA 0.189 4.834 4.660 -0.025 0.000 0.449 335 W C 0.153 176.763 176.519 0.153 0.000 0.787 335 W CA -0.132 57.059 57.345 -0.255 0.000 1.729 335 W CB -0.336 28.936 29.460 -0.313 0.000 1.802 335 W HN -0.119 nan 8.180 nan 0.000 0.257 336 M N 1.050 120.791 119.600 0.236 0.000 2.255 336 M HA 0.064 4.529 4.480 -0.025 0.000 0.336 336 M C 0.961 177.308 176.300 0.079 0.000 1.135 336 M CA 0.455 55.879 55.300 0.207 0.000 1.145 336 M CB 1.113 33.752 32.600 0.065 0.000 1.473 336 M HN 0.355 nan 8.290 nan 0.000 0.462 337 N N 1.021 119.709 118.700 -0.020 0.000 3.251 337 N HA 0.166 4.891 4.740 -0.025 0.000 0.227 337 N C -0.138 175.297 175.510 -0.125 0.000 1.084 337 N CA -0.050 52.940 53.050 -0.101 0.000 1.167 337 N CB 1.119 39.485 38.487 -0.202 0.000 1.548 337 N HN 0.614 nan 8.380 nan 0.000 0.592 338 K N 0.237 120.511 120.400 -0.210 0.000 3.476 338 K HA 0.227 4.532 4.320 -0.025 0.000 0.165 338 K C -1.237 175.094 176.600 -0.448 0.000 1.182 338 K CA -0.269 55.784 56.287 -0.389 0.000 0.723 338 K CB -0.410 31.840 32.500 -0.417 0.000 0.944 338 K HN 0.366 nan 8.250 nan 0.000 0.478 339 c N -0.117 118.201 118.600 -0.471 0.000 2.683 339 c HA 0.348 4.902 4.570 -0.025 0.000 0.491 339 c C 0.103 174.037 174.090 -0.260 0.000 1.342 339 c CA 0.271 56.337 56.329 -0.437 0.000 2.476 339 c CB -0.164 41.996 42.510 -0.582 0.000 3.150 339 c HN 0.863 nan 8.230 nan 0.000 0.551 340 H N -2.585 116.487 119.070 0.003 0.000 2.967 340 H HA 0.685 5.226 4.556 -0.025 0.000 0.318 340 H C -0.346 175.167 175.328 0.307 0.000 1.375 340 H CA -0.073 56.105 56.048 0.217 0.000 1.132 340 H CB 0.716 30.592 29.762 0.189 0.000 1.848 340 H HN -0.110 nan 8.280 nan 0.000 0.524 341 A N -0.110 123.149 122.820 0.731 0.000 2.530 341 A HA 0.628 4.932 4.320 -0.025 0.000 0.214 341 A C 0.596 178.281 177.584 0.168 0.000 1.352 341 A CA 0.458 52.769 52.037 0.456 0.000 1.035 341 A CB 0.261 19.482 19.000 0.369 0.000 1.296 341 A HN 1.232 nan 8.150 nan 0.000 0.563 342 G N -0.503 108.427 108.800 0.216 0.000 2.719 342 G HA2 0.512 4.457 3.960 -0.025 0.000 0.284 342 G HA3 0.512 4.457 3.960 -0.025 0.000 0.284 342 G C -1.459 173.507 174.900 0.111 0.000 1.488 342 G CA -0.138 44.975 45.100 0.021 0.000 1.139 342 G HN 0.329 nan 8.290 nan 0.000 0.552 343 H N 4.142 123.047 119.070 -0.275 0.000 2.917 343 H HA 0.234 4.775 4.556 -0.025 0.000 0.279 343 H C 0.240 175.119 175.328 -0.748 0.000 1.211 343 H CA -0.768 54.667 56.048 -1.022 0.000 1.534 343 H CB 1.058 30.210 29.762 -1.018 0.000 1.581 343 H HN 0.347 nan 8.280 nan 0.000 0.510 344 L N 2.777 123.547 121.223 -0.755 0.000 2.599 344 L HA 0.053 4.378 4.340 -0.025 0.000 0.230 344 L C 0.579 177.244 176.870 -0.342 0.000 1.141 344 L CA 0.290 54.960 54.840 -0.284 0.000 0.877 344 L CB -0.127 42.029 42.059 0.160 0.000 1.009 344 L HN 0.475 nan 8.230 nan 0.000 0.447 345 N N 0.508 118.881 118.700 -0.545 0.000 2.273 345 N HA 0.133 4.858 4.740 -0.025 0.000 0.231 345 N C 0.691 175.827 175.510 -0.623 0.000 1.134 345 N CA 0.005 52.872 53.050 -0.306 0.000 0.856 345 N CB 0.646 39.335 38.487 0.336 0.000 1.068 345 N HN 0.151 nan 8.380 nan 0.000 0.510 346 G N -0.689 107.515 108.800 -0.994 0.000 2.588 346 G HA2 0.287 4.232 3.960 -0.025 0.000 0.278 346 G HA3 0.287 4.232 3.960 -0.025 0.000 0.278 346 G C -0.178 174.488 174.900 -0.389 0.000 1.307 346 G CA -0.405 44.227 45.100 -0.780 0.000 1.016 346 G HN 0.019 nan 8.290 nan 0.000 0.503 347 V N 0.327 120.058 119.914 -0.306 0.000 2.529 347 V HA -0.005 4.100 4.120 -0.025 0.000 0.292 347 V C -0.146 175.695 176.094 -0.421 0.000 1.028 347 V CA -0.207 61.888 62.300 -0.342 0.000 1.074 347 V CB 0.464 31.995 31.823 -0.487 0.000 0.958 347 V HN 0.499 nan 8.190 nan 0.000 0.481 348 Y N 6.720 126.796 120.300 -0.374 0.000 2.640 348 Y HA 0.272 4.807 4.550 -0.025 0.000 0.355 348 Y C -0.149 175.599 175.900 -0.252 0.000 1.088 348 Y CA -0.515 57.437 58.100 -0.247 0.000 1.443 348 Y CB -0.366 38.012 38.460 -0.136 0.000 1.224 348 Y HN 0.569 nan 8.280 nan 0.000 0.516 349 Y N 3.808 123.972 120.300 -0.226 0.000 2.359 349 Y HA 0.180 4.715 4.550 -0.025 0.000 0.334 349 Y C 0.534 176.360 175.900 -0.124 0.000 1.058 349 Y CA -0.304 57.694 58.100 -0.170 0.000 1.244 349 Y CB 0.582 38.842 38.460 -0.333 0.000 1.187 349 Y HN 0.482 nan 8.280 nan 0.000 0.510 350 Q N 1.744 121.631 119.800 0.144 0.000 2.332 350 Q HA 0.422 4.747 4.340 -0.025 0.000 0.263 350 Q C 0.973 176.709 176.000 -0.440 0.000 0.979 350 Q CA 1.098 56.935 55.803 0.058 0.000 0.885 350 Q CB 0.746 29.578 28.738 0.156 0.000 1.218 350 Q HN 0.921 nan 8.270 nan 0.000 0.405 351 G N 2.174 110.174 108.800 -1.334 0.000 2.420 351 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.221 351 G HA3 -0.219 3.726 3.960 -0.025 0.000 0.221 351 G C 0.733 174.490 174.900 -1.904 0.000 1.117 351 G CA 0.360 44.655 45.100 -1.342 0.000 0.657 351 G HN 1.754 nan 8.290 nan 0.000 0.512 352 G N -1.683 106.334 108.800 -1.306 0.000 2.792 352 G HA2 0.042 3.987 3.960 -0.025 0.000 0.201 352 G HA3 0.042 3.987 3.960 -0.025 0.000 0.201 352 G C 0.385 175.140 174.900 -0.241 0.000 1.322 352 G CA 0.676 45.257 45.100 -0.865 0.000 0.910 352 G HN 1.704 nan 8.290 nan 0.000 0.535 353 T N 2.250 116.767 114.554 -0.062 0.000 2.832 353 T HA 0.620 4.955 4.350 -0.025 0.000 0.296 353 T C -0.288 174.472 174.700 0.100 0.000 0.968 353 T CA 0.897 63.066 62.100 0.116 0.000 1.107 353 T CB 1.059 69.965 68.868 0.064 0.000 0.916 353 T HN 1.148 nan 8.240 nan 0.000 0.517 354 Y N 0.065 120.311 120.300 -0.091 0.000 2.744 354 Y HA 0.803 5.338 4.550 -0.025 0.000 0.330 354 Y C -0.373 175.451 175.900 -0.126 0.000 1.263 354 Y CA -1.334 56.639 58.100 -0.211 0.000 1.065 354 Y CB 0.815 38.914 38.460 -0.602 0.000 1.306 354 Y HN 0.740 nan 8.280 nan 0.000 0.459 355 S N -0.598 114.904 115.700 -0.330 0.000 2.800 355 S HA 0.400 4.855 4.470 -0.025 0.000 0.293 355 S C -0.312 174.008 174.600 -0.467 0.000 1.209 355 S CA -0.926 56.834 58.200 -0.733 0.000 0.884 355 S CB 1.378 64.188 63.200 -0.650 0.000 1.244 355 S HN 0.684 nan 8.310 nan 0.000 0.540 356 K N 0.348 120.321 120.400 -0.712 0.000 2.504 356 K HA 0.194 4.499 4.320 -0.025 0.000 0.195 356 K C 1.341 177.869 176.600 -0.120 0.000 1.036 356 K CA 0.815 56.945 56.287 -0.261 0.000 0.984 356 K CB -0.362 31.969 32.500 -0.283 0.000 0.788 356 K HN 0.620 nan 8.250 nan 0.000 0.488 357 A N 0.395 123.124 122.820 -0.152 0.000 2.327 357 A HA 0.079 4.383 4.320 -0.025 0.000 0.228 357 A C 1.220 178.802 177.584 -0.002 0.000 1.275 357 A CA 0.291 52.282 52.037 -0.077 0.000 0.875 357 A CB 0.098 19.037 19.000 -0.101 0.000 0.925 357 A HN 0.036 nan 8.150 nan 0.000 0.493 358 S N -0.418 115.317 115.700 0.059 0.000 2.539 358 S HA 0.161 4.616 4.470 -0.025 0.000 0.221 358 S C 0.478 175.202 174.600 0.207 0.000 0.987 358 S CA 0.602 58.895 58.200 0.156 0.000 0.929 358 S CB 0.314 63.628 63.200 0.189 0.000 0.832 358 S HN 0.820 nan 8.310 nan 0.000 0.492 359 T N -1.527 113.120 114.554 0.154 0.000 2.885 359 T HA 0.404 4.739 4.350 -0.025 0.000 0.322 359 T C -3.105 171.627 174.700 0.052 0.000 1.387 359 T CA -1.340 60.849 62.100 0.148 0.000 1.041 359 T CB 1.396 70.413 68.868 0.247 0.000 1.287 359 T HN -0.344 nan 8.240 nan 0.000 0.491 360 P HA 0.172 nan 4.420 nan 0.000 0.236 360 P C 0.428 177.682 177.300 -0.077 0.000 1.172 360 P CA 0.480 63.579 63.100 -0.002 0.000 0.759 360 P CB 0.045 31.761 31.700 0.026 0.000 0.843 361 N N -2.476 116.114 118.700 -0.184 0.000 2.081 361 N HA 0.082 4.807 4.740 -0.025 0.000 0.230 361 N C 0.568 175.789 175.510 -0.482 0.000 1.351 361 N CA 0.473 53.255 53.050 -0.447 0.000 0.840 361 N CB 0.622 38.575 38.487 -0.889 0.000 1.189 361 N HN -0.017 nan 8.380 nan 0.000 0.503 362 G N 1.764 110.456 108.800 -0.181 0.000 2.393 362 G HA2 -0.315 3.630 3.960 -0.025 0.000 0.299 362 G HA3 -0.315 3.630 3.960 -0.025 0.000 0.299 362 G C -0.326 174.676 174.900 0.170 0.000 0.990 362 G CA 0.445 45.555 45.100 0.018 0.000 1.118 362 G HN 0.404 nan 8.290 nan 0.000 0.513 363 Y N -0.053 120.411 120.300 0.273 0.000 2.300 363 Y HA 0.360 4.894 4.550 -0.025 0.000 0.328 363 Y C 1.059 177.124 175.900 0.275 0.000 1.270 363 Y CA -0.448 57.785 58.100 0.221 0.000 1.352 363 Y CB 0.888 39.450 38.460 0.170 0.000 1.286 363 Y HN 0.354 nan 8.280 nan 0.000 0.536 364 D N 0.791 121.311 120.400 0.201 0.000 2.638 364 D HA 0.021 4.646 4.640 -0.025 0.000 0.245 364 D C -0.822 175.585 176.300 0.179 0.000 1.176 364 D CA -0.592 53.360 54.000 -0.080 0.000 0.996 364 D CB -0.883 39.478 40.800 -0.732 0.000 1.012 364 D HN 0.772 nan 8.370 nan 0.000 0.515 365 N N 0.313 119.195 118.700 0.303 0.000 3.025 365 N HA 0.352 5.077 4.740 -0.025 0.000 0.315 365 N C 0.105 175.660 175.510 0.075 0.000 1.511 365 N CA -0.880 52.277 53.050 0.178 0.000 1.097 365 N CB 0.819 39.411 38.487 0.175 0.000 1.395 365 N HN 0.235 nan 8.380 nan 0.000 0.511 366 G N 0.346 109.153 108.800 0.011 0.000 2.788 366 G HA2 0.457 4.401 3.960 -0.025 0.000 0.293 366 G HA3 0.457 4.401 3.960 -0.025 0.000 0.293 366 G C -0.194 174.584 174.900 -0.203 0.000 1.305 366 G CA -1.066 43.967 45.100 -0.112 0.000 1.005 366 G HN 0.324 nan 8.290 nan 0.000 0.496 367 I N 1.820 122.257 120.570 -0.222 0.000 2.352 367 I HA 0.156 4.311 4.170 -0.025 0.000 0.303 367 I C 0.283 176.365 176.117 -0.058 0.000 1.194 367 I CA 0.288 61.447 61.300 -0.236 0.000 1.518 367 I CB -0.805 37.048 38.000 -0.246 0.000 1.489 367 I HN 0.256 nan 8.210 nan 0.000 0.702 368 I N 2.005 122.562 120.570 -0.023 0.000 2.525 368 I HA 0.486 4.641 4.170 -0.025 0.000 0.301 368 I C -0.892 175.373 176.117 0.247 0.000 0.992 368 I CA -0.570 60.804 61.300 0.123 0.000 1.162 368 I CB 2.422 40.464 38.000 0.070 0.000 1.332 368 I HN 0.576 nan 8.210 nan 0.000 0.458 369 W N 6.161 127.509 121.300 0.079 0.000 2.330 369 W HA 0.430 5.075 4.660 -0.025 0.000 0.286 369 W C 0.575 177.131 176.519 0.063 0.000 1.019 369 W CA -0.381 57.015 57.345 0.086 0.000 1.485 369 W CB 1.797 31.320 29.460 0.106 0.000 1.457 369 W HN 0.962 nan 8.180 nan 0.000 0.359 370 A N 1.792 124.526 122.820 -0.144 0.000 2.001 370 A HA -0.382 3.923 4.320 -0.025 0.000 0.224 370 A C 1.961 179.193 177.584 -0.587 0.000 1.203 370 A CA 3.275 54.977 52.037 -0.559 0.000 0.667 370 A CB -1.017 17.332 19.000 -1.084 0.000 0.823 370 A HN 0.642 nan 8.150 nan 0.000 0.473 371 T N -6.911 107.513 114.554 -0.217 0.000 3.160 371 T HA -0.007 4.328 4.350 -0.025 0.000 0.257 371 T C 1.046 175.972 174.700 0.376 0.000 1.147 371 T CA 1.214 63.416 62.100 0.171 0.000 1.064 371 T CB -0.178 68.790 68.868 0.166 0.000 0.949 371 T HN 0.663 nan 8.240 nan 0.000 0.526 372 W N 1.015 122.430 121.300 0.193 0.000 2.661 372 W HA 0.469 5.114 4.660 -0.025 0.000 0.288 372 W C -0.424 176.185 176.519 0.149 0.000 1.014 372 W CA -0.377 57.094 57.345 0.210 0.000 1.396 372 W CB 1.007 30.641 29.460 0.290 0.000 0.963 372 W HN -0.159 nan 8.180 nan 0.000 0.584 373 K N -0.216 120.299 120.400 0.192 0.000 2.579 373 K HA 0.193 4.498 4.320 -0.025 0.000 0.284 373 K C -0.703 175.957 176.600 0.099 0.000 0.990 373 K CA -0.633 55.684 56.287 0.051 0.000 0.880 373 K CB 1.233 33.868 32.500 0.225 0.000 1.488 373 K HN -0.321 nan 8.250 nan 0.000 0.425 374 T N 0.343 114.952 114.554 0.091 0.000 2.918 374 T HA 0.095 4.430 4.350 -0.025 0.000 0.302 374 T C 0.932 175.694 174.700 0.104 0.000 1.045 374 T CA -0.059 62.111 62.100 0.118 0.000 1.114 374 T CB 0.366 69.331 68.868 0.162 0.000 0.965 374 T HN 0.542 nan 8.240 nan 0.000 0.540 375 R N 2.171 122.651 120.500 -0.034 0.000 2.400 375 R HA 0.073 4.398 4.340 -0.025 0.000 0.207 375 R C 0.108 176.049 176.300 -0.597 0.000 1.192 375 R CA 0.682 56.622 56.100 -0.266 0.000 1.181 375 R CB -0.614 29.418 30.300 -0.447 0.000 0.947 375 R HN 0.725 nan 8.270 nan 0.000 0.479 376 W N -0.932 120.331 121.300 -0.062 0.000 2.190 376 W HA 0.264 4.909 4.660 -0.025 0.000 0.337 376 W C -0.780 175.653 176.519 -0.144 0.000 0.911 376 W CA -0.918 56.108 57.345 -0.531 0.000 1.925 376 W CB 0.670 29.831 29.460 -0.498 0.000 1.134 376 W HN 0.033 nan 8.180 nan 0.000 0.536 377 Y N 1.433 121.884 120.300 0.252 0.000 2.445 377 Y HA 0.488 5.023 4.550 -0.025 0.000 0.332 377 Y C -0.087 176.019 175.900 0.343 0.000 1.037 377 Y CA -1.245 57.030 58.100 0.292 0.000 1.296 377 Y CB 0.732 39.292 38.460 0.167 0.000 1.099 377 Y HN -0.224 nan 8.280 nan 0.000 0.496 378 S N 6.820 122.548 115.700 0.047 0.000 2.505 378 S HA 0.368 4.823 4.470 -0.025 0.000 0.276 378 S C 0.375 174.853 174.600 -0.203 0.000 1.274 378 S CA -0.771 57.390 58.200 -0.066 0.000 1.053 378 S CB 0.035 63.187 63.200 -0.080 0.000 0.919 378 S HN 0.640 nan 8.310 nan 0.000 0.490 379 M N 4.189 123.704 119.600 -0.141 0.000 2.198 379 M HA 0.092 4.556 4.480 -0.025 0.000 0.292 379 M C 1.521 177.572 176.300 -0.415 0.000 1.150 379 M CA 0.574 55.783 55.300 -0.152 0.000 1.168 379 M CB -0.134 32.416 32.600 -0.083 0.000 1.388 379 M HN 0.752 nan 8.290 nan 0.000 0.447 380 K N 0.519 120.477 120.400 -0.737 0.000 2.308 380 K HA 0.100 4.405 4.320 -0.025 0.000 0.197 380 K C -0.059 176.211 176.600 -0.551 0.000 1.049 380 K CA 0.899 56.387 56.287 -1.332 0.000 0.991 380 K CB 0.696 32.131 32.500 -1.776 0.000 0.836 380 K HN 0.522 nan 8.250 nan 0.000 0.500 381 K N -0.132 120.058 120.400 -0.349 0.000 2.512 381 K HA 0.332 4.636 4.320 -0.025 0.000 0.263 381 K C -1.397 175.081 176.600 -0.203 0.000 0.966 381 K CA -0.758 55.401 56.287 -0.213 0.000 0.851 381 K CB 2.407 34.785 32.500 -0.205 0.000 1.395 381 K HN -0.208 nan 8.250 nan 0.000 0.440 382 T N 0.601 115.042 114.554 -0.189 0.000 3.097 382 T HA 0.353 4.688 4.350 -0.025 0.000 0.332 382 T C -1.682 172.888 174.700 -0.218 0.000 1.269 382 T CA -0.606 61.368 62.100 -0.210 0.000 1.076 382 T CB 1.838 70.600 68.868 -0.176 0.000 1.209 382 T HN 0.655 nan 8.240 nan 0.000 0.474 383 T N 3.080 117.479 114.554 -0.259 0.000 3.237 383 T HA 0.623 4.958 4.350 -0.025 0.000 0.319 383 T C -1.455 173.038 174.700 -0.345 0.000 1.037 383 T CA -0.654 61.274 62.100 -0.287 0.000 1.048 383 T CB 0.644 69.356 68.868 -0.260 0.000 1.081 383 T HN 0.506 nan 8.240 nan 0.000 0.455 384 M N 5.509 124.836 119.600 -0.455 0.000 2.114 384 M HA 0.512 4.977 4.480 -0.025 0.000 0.332 384 M C -0.387 175.447 176.300 -0.776 0.000 1.014 384 M CA -0.748 54.172 55.300 -0.633 0.000 0.956 384 M CB 1.851 33.943 32.600 -0.845 0.000 1.551 384 M HN 0.612 nan 8.290 nan 0.000 0.427 385 K N 4.146 124.306 120.400 -0.399 0.000 2.435 385 K HA 0.889 5.194 4.320 -0.025 0.000 0.251 385 K C -1.166 175.563 176.600 0.216 0.000 0.954 385 K CA -0.916 55.321 56.287 -0.085 0.000 0.820 385 K CB 2.434 34.962 32.500 0.047 0.000 1.292 385 K HN 0.797 nan 8.250 nan 0.000 0.436 386 I N -0.688 120.066 120.570 0.308 0.000 2.957 386 I HA 0.757 4.912 4.170 -0.025 0.000 0.310 386 I C -0.732 175.516 176.117 0.219 0.000 1.063 386 I CA -1.319 60.166 61.300 0.308 0.000 1.033 386 I CB 1.910 40.099 38.000 0.314 0.000 1.230 386 I HN 0.873 nan 8.210 nan 0.000 0.447 387 I N 2.183 122.763 120.570 0.016 0.000 2.842 387 I HA 0.443 4.598 4.170 -0.025 0.000 0.296 387 I C -2.883 172.796 176.117 -0.731 0.000 1.538 387 I CA -1.913 59.122 61.300 -0.441 0.000 0.994 387 I CB 2.991 40.301 38.000 -1.151 0.000 1.372 387 I HN 0.391 nan 8.210 nan 0.000 0.478 388 P HA 0.017 nan 4.420 nan 0.000 0.264 388 P C -0.009 177.032 177.300 -0.432 0.000 1.183 388 P CA 0.232 62.794 63.100 -0.896 0.000 0.763 388 P CB 0.219 31.563 31.700 -0.594 0.000 0.807 389 F N 4.709 124.436 119.950 -0.372 0.000 2.095 389 F HA -0.184 4.328 4.527 -0.025 0.000 0.298 389 F C 1.446 177.135 175.800 -0.185 0.000 1.104 389 F CA 1.385 59.259 58.000 -0.209 0.000 1.232 389 F CB -0.624 38.318 39.000 -0.097 0.000 0.987 389 F HN 0.319 nan 8.300 nan 0.000 0.475 390 N N 0.988 119.513 118.700 -0.291 0.000 3.117 390 N HA -0.067 4.658 4.740 -0.025 0.000 0.323 390 N C 0.743 176.062 175.510 -0.319 0.000 1.245 390 N CA 0.383 53.230 53.050 -0.340 0.000 1.191 390 N CB 0.099 38.482 38.487 -0.173 0.000 1.451 390 N HN 0.421 nan 8.380 nan 0.000 0.555 391 R N -0.754 119.518 120.500 -0.380 0.000 2.424 391 R HA 0.154 4.479 4.340 -0.025 0.000 0.175 391 R C -0.318 175.800 176.300 -0.303 0.000 0.929 391 R CA -0.279 55.631 56.100 -0.317 0.000 1.790 391 R CB -0.507 29.580 30.300 -0.355 0.000 1.653 391 R HN 0.190 nan 8.270 nan 0.000 0.487 392 L N 3.081 124.093 121.223 -0.351 0.000 2.511 392 L HA 0.332 4.657 4.340 -0.025 0.000 0.239 392 L C -0.778 175.974 176.870 -0.197 0.000 1.400 392 L CA 0.784 55.484 54.840 -0.232 0.000 1.226 392 L CB -1.097 40.865 42.059 -0.162 0.000 1.475 392 L HN 0.382 nan 8.230 nan 0.000 0.428 393 T N 0.000 114.459 114.554 -0.158 0.000 3.816 393 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 393 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 393 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658