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 1g4k_1_C DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPP 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.806 175.800 0.010 0.000 0.967 83 F CA 0.000 58.015 58.000 0.025 0.000 1.383 83 F CB 0.000 39.021 39.000 0.034 0.000 1.145 84 R N 0.608 121.268 120.500 0.267 0.000 2.808 84 R HA 0.797 5.138 4.340 0.002 0.000 0.272 84 R C -1.008 175.426 176.300 0.223 0.000 0.995 84 R CA -0.447 55.747 56.100 0.156 0.000 0.917 84 R CB 1.837 32.186 30.300 0.083 0.000 1.217 84 R HN 1.029 nan 8.270 nan 0.000 0.471 85 T N -2.117 112.529 114.554 0.154 0.000 2.910 85 T HA 0.650 5.001 4.350 0.002 0.000 0.287 85 T C 0.191 174.886 174.700 -0.009 0.000 1.050 85 T CA -0.620 61.534 62.100 0.090 0.000 1.011 85 T CB 0.789 69.740 68.868 0.138 0.000 1.195 85 T HN 0.201 nan 8.240 nan 0.000 0.540 86 F N 2.012 121.964 119.950 0.002 0.000 2.450 86 F HA 0.362 4.890 4.527 0.002 0.000 0.339 86 F C -1.613 174.124 175.800 -0.105 0.000 1.146 86 F CA -2.009 55.912 58.000 -0.131 0.000 1.267 86 F CB 0.037 38.929 39.000 -0.181 0.000 1.178 86 F HN 0.334 nan 8.300 nan 0.000 0.585 87 P HA 0.038 nan 4.420 nan 0.000 0.256 87 P C 0.664 177.966 177.300 0.002 0.000 1.173 87 P CA 1.177 64.276 63.100 -0.002 0.000 0.768 87 P CB 0.156 31.833 31.700 -0.038 0.000 0.758 88 G N 4.168 112.968 108.800 0.001 0.000 2.213 88 G HA2 -0.295 3.666 3.960 0.002 0.000 0.236 88 G HA3 -0.295 3.666 3.960 0.002 0.000 0.236 88 G C 0.416 175.311 174.900 -0.007 0.000 0.991 88 G CA -0.114 44.980 45.100 -0.010 0.000 0.629 88 G HN 0.655 nan 8.290 nan 0.000 0.517 89 I N 0.309 120.889 120.570 0.016 0.000 6.296 89 I HA -0.103 4.068 4.170 0.002 0.000 0.126 89 I C -1.424 174.675 176.117 -0.030 0.000 1.823 89 I CA -0.110 61.199 61.300 0.014 0.000 2.040 89 I CB -1.182 36.820 38.000 0.003 0.000 3.466 89 I HN 0.350 nan 8.210 nan 0.000 0.170 90 P HA 0.289 nan 4.420 nan 0.000 0.263 90 P C -0.403 176.798 177.300 -0.165 0.000 1.195 90 P CA 0.279 63.296 63.100 -0.138 0.000 0.762 90 P CB 0.483 32.055 31.700 -0.213 0.000 0.799 91 K N 1.439 121.729 120.400 -0.184 0.000 2.499 91 K HA 0.512 4.833 4.320 0.002 0.000 0.277 91 K C -1.300 175.217 176.600 -0.137 0.000 1.025 91 K CA -1.125 55.073 56.287 -0.148 0.000 0.900 91 K CB 0.876 33.313 32.500 -0.103 0.000 1.494 91 K HN 0.161 nan 8.250 nan 0.000 0.442 92 W N 1.554 123.004 121.300 0.250 0.000 2.304 92 W HA 0.288 4.949 4.660 0.001 0.000 0.313 92 W C 1.164 177.775 176.519 0.153 0.000 1.323 92 W CA -0.602 56.840 57.345 0.163 0.000 1.223 92 W CB 0.796 30.309 29.460 0.089 0.000 1.237 92 W HN 0.406 nan 8.180 nan 0.000 0.535 93 R N 2.165 122.861 120.500 0.326 0.000 2.307 93 R HA -0.026 4.315 4.340 0.002 0.000 0.199 93 R C 0.285 176.701 176.300 0.194 0.000 1.000 93 R CA 0.581 56.806 56.100 0.207 0.000 1.023 93 R CB -0.335 30.049 30.300 0.140 0.000 0.908 93 R HN 0.550 nan 8.270 nan 0.000 0.473 94 K N -1.307 119.227 120.400 0.223 0.000 2.395 94 K HA 0.287 4.607 4.320 0.002 0.000 0.247 94 K C 0.457 177.076 176.600 0.032 0.000 0.973 94 K CA -0.536 55.825 56.287 0.124 0.000 0.828 94 K CB 1.625 34.190 32.500 0.107 0.000 1.272 94 K HN -0.180 nan 8.250 nan 0.000 0.439 95 T N -3.199 111.324 114.554 -0.052 0.000 3.014 95 T HA 0.084 4.435 4.350 0.002 0.000 0.250 95 T C 0.205 174.649 174.700 -0.427 0.000 1.060 95 T CA 0.049 61.992 62.100 -0.262 0.000 1.040 95 T CB -0.326 68.367 68.868 -0.292 0.000 0.971 95 T HN 0.569 nan 8.240 nan 0.000 0.497 96 H N 1.678 120.632 119.070 -0.193 0.000 2.908 96 H HA 0.407 4.964 4.556 0.002 0.000 0.269 96 H C -0.768 174.425 175.328 -0.225 0.000 1.303 96 H CA -0.710 55.218 56.048 -0.200 0.000 1.341 96 H CB 0.332 30.027 29.762 -0.112 0.000 1.519 96 H HN 0.144 nan 8.280 nan 0.000 0.505 97 L N 2.719 123.786 121.223 -0.259 0.000 2.360 97 L HA 0.257 4.598 4.340 0.002 0.000 0.271 97 L C 1.033 177.883 176.870 -0.034 0.000 1.057 97 L CA -0.497 54.179 54.840 -0.273 0.000 0.803 97 L CB 1.617 43.390 42.059 -0.478 0.000 1.207 97 L HN 0.530 nan 8.230 nan 0.000 0.445 98 T N -0.512 114.020 114.554 -0.037 0.000 2.932 98 T HA 0.782 5.133 4.350 0.002 0.000 0.289 98 T C -0.707 174.073 174.700 0.133 0.000 1.039 98 T CA -0.630 61.506 62.100 0.059 0.000 1.024 98 T CB 1.775 70.634 68.868 -0.015 0.000 1.090 98 T HN 0.472 nan 8.240 nan 0.000 0.496 99 Y N -0.614 119.672 120.300 -0.024 0.000 2.609 99 Y HA 0.844 5.395 4.550 0.002 0.000 0.342 99 Y C -0.736 175.112 175.900 -0.087 0.000 1.058 99 Y CA -1.536 56.531 58.100 -0.054 0.000 1.055 99 Y CB 1.869 40.280 38.460 -0.081 0.000 1.292 99 Y HN 0.989 nan 8.280 nan 0.000 0.476 100 R N 2.873 123.360 120.500 -0.022 0.000 2.522 100 R HA 0.541 4.882 4.340 0.002 0.000 0.283 100 R C -2.113 174.167 176.300 -0.033 0.000 1.074 100 R CA -0.695 55.303 56.100 -0.170 0.000 0.925 100 R CB 1.496 31.728 30.300 -0.113 0.000 1.205 100 R HN 0.954 nan 8.270 nan 0.000 0.436 101 I N 6.302 126.817 120.570 -0.091 0.000 2.278 101 I HA 0.039 4.210 4.170 0.002 0.000 0.296 101 I C 1.603 177.673 176.117 -0.078 0.000 1.121 101 I CA -0.237 61.003 61.300 -0.100 0.000 1.267 101 I CB 1.515 39.394 38.000 -0.200 0.000 1.447 101 I HN 0.578 nan 8.210 nan 0.000 0.509 102 V N 6.173 126.075 119.914 -0.020 0.000 2.548 102 V HA -0.060 4.061 4.120 0.002 0.000 0.249 102 V C 0.671 176.810 176.094 0.075 0.000 1.055 102 V CA 1.612 63.937 62.300 0.043 0.000 1.065 102 V CB -0.436 31.423 31.823 0.061 0.000 0.681 102 V HN 0.940 nan 8.190 nan 0.000 0.462 103 N N -1.935 116.778 118.700 0.023 0.000 2.972 103 N HA 0.348 5.089 4.740 0.002 0.000 0.262 103 N C -1.555 173.912 175.510 -0.072 0.000 1.478 103 N CA -0.765 52.363 53.050 0.131 0.000 0.841 103 N CB 1.111 39.697 38.487 0.165 0.000 1.512 103 N HN 0.197 nan 8.380 nan 0.000 0.548 104 Y N -1.493 118.817 120.300 0.017 0.000 2.602 104 Y HA 0.582 5.133 4.550 0.002 0.000 0.342 104 Y C 0.497 176.120 175.900 -0.463 0.000 1.029 104 Y CA -0.908 57.061 58.100 -0.219 0.000 1.080 104 Y CB 2.234 40.602 38.460 -0.153 0.000 1.284 104 Y HN 0.591 nan 8.280 nan 0.000 0.485 105 T N 1.678 115.769 114.554 -0.771 0.000 2.829 105 T HA 0.327 4.678 4.350 0.002 0.000 0.282 105 T C -2.195 172.369 174.700 -0.227 0.000 0.990 105 T CA -2.325 59.414 62.100 -0.601 0.000 1.028 105 T CB 1.084 69.436 68.868 -0.859 0.000 0.951 105 T HN 0.367 nan 8.240 nan 0.000 0.460 106 P HA 0.116 nan 4.420 nan 0.000 0.236 106 P C 0.515 177.802 177.300 -0.021 0.000 1.177 106 P CA 0.349 63.426 63.100 -0.039 0.000 0.773 106 P CB 0.190 31.883 31.700 -0.011 0.000 0.878 107 D N -1.036 119.362 120.400 -0.003 0.000 2.310 107 D HA -0.021 4.620 4.640 0.002 0.000 0.212 107 D C 0.426 176.742 176.300 0.027 0.000 0.965 107 D CA 1.097 55.118 54.000 0.035 0.000 0.879 107 D CB -0.051 40.813 40.800 0.107 0.000 0.921 107 D HN 0.127 nan 8.370 nan 0.000 0.510 108 L N 0.014 121.234 121.223 -0.005 0.000 2.409 108 L HA 0.407 4.748 4.340 0.002 0.000 0.262 108 L C -2.385 174.477 176.870 -0.014 0.000 0.992 108 L CA -2.488 52.352 54.840 0.001 0.000 0.817 108 L CB 1.931 43.996 42.059 0.009 0.000 1.350 108 L HN -0.310 nan 8.230 nan 0.000 0.411 109 P HA 0.225 nan 4.420 nan 0.000 0.271 109 P C 0.434 177.728 177.300 -0.010 0.000 1.218 109 P CA -0.438 62.647 63.100 -0.024 0.000 0.780 109 P CB 0.784 32.473 31.700 -0.018 0.000 0.901 110 K N 1.531 121.893 120.400 -0.064 0.000 2.097 110 K HA -0.229 4.092 4.320 0.002 0.000 0.214 110 K C 1.157 177.798 176.600 0.068 0.000 1.052 110 K CA 2.077 58.319 56.287 -0.076 0.000 0.932 110 K CB -0.718 31.610 32.500 -0.286 0.000 0.716 110 K HN 0.492 nan 8.250 nan 0.000 0.455 111 D N 0.153 120.567 120.400 0.023 0.000 2.123 111 D HA -0.119 4.522 4.640 0.002 0.000 0.196 111 D C 1.816 178.151 176.300 0.058 0.000 0.992 111 D CA 1.421 55.449 54.000 0.047 0.000 0.833 111 D CB -0.214 40.599 40.800 0.022 0.000 0.954 111 D HN 0.262 nan 8.370 nan 0.000 0.455 112 A N 0.352 123.198 122.820 0.043 0.000 1.902 112 A HA -0.128 4.193 4.320 0.002 0.000 0.217 112 A C 2.487 180.100 177.584 0.049 0.000 1.181 112 A CA 1.163 53.223 52.037 0.038 0.000 0.623 112 A CB -0.695 18.323 19.000 0.030 0.000 0.818 112 A HN 0.149 nan 8.150 nan 0.000 0.443 113 V N 0.555 120.512 119.914 0.071 0.000 2.307 113 V HA -0.238 3.883 4.120 0.002 0.000 0.245 113 V C 2.230 178.364 176.094 0.066 0.000 1.045 113 V CA 2.331 64.665 62.300 0.057 0.000 1.024 113 V CB -0.856 31.038 31.823 0.118 0.000 0.651 113 V HN 0.490 nan 8.190 nan 0.000 0.449 114 D N -0.215 120.276 120.400 0.151 0.000 2.092 114 D HA -0.172 4.469 4.640 0.002 0.000 0.193 114 D C 2.420 178.771 176.300 0.085 0.000 0.994 114 D CA 1.928 56.014 54.000 0.143 0.000 0.828 114 D CB -0.434 40.476 40.800 0.184 0.000 0.963 114 D HN 0.359 nan 8.370 nan 0.000 0.450 115 S N -0.633 115.105 115.700 0.064 0.000 2.402 115 S HA -0.086 4.385 4.470 0.002 0.000 0.229 115 S C 1.923 176.528 174.600 0.008 0.000 1.021 115 S CA 1.236 59.455 58.200 0.031 0.000 0.974 115 S CB -0.150 63.061 63.200 0.018 0.000 0.800 115 S HN 0.280 nan 8.310 nan 0.000 0.484 116 A N 0.578 123.410 122.820 0.020 0.000 1.898 116 A HA 0.027 4.348 4.320 0.002 0.000 0.216 116 A C 2.275 179.883 177.584 0.040 0.000 1.181 116 A CA 1.536 53.604 52.037 0.052 0.000 0.620 116 A CB -0.878 18.158 19.000 0.059 0.000 0.819 116 A HN 0.416 nan 8.150 nan 0.000 0.442 117 V N 0.221 120.113 119.914 -0.037 0.000 2.343 117 V HA -0.276 3.845 4.120 0.002 0.000 0.247 117 V C 2.547 178.550 176.094 -0.151 0.000 1.051 117 V CA 2.344 64.571 62.300 -0.122 0.000 1.036 117 V CB -0.705 31.035 31.823 -0.139 0.000 0.654 117 V HN 0.823 nan 8.190 nan 0.000 0.451 118 E N 0.575 120.734 120.200 -0.069 0.000 2.038 118 E HA -0.315 4.035 4.350 0.002 0.000 0.195 118 E C 2.326 178.900 176.600 -0.043 0.000 1.000 118 E CA 1.928 58.295 56.400 -0.056 0.000 0.803 118 E CB -0.211 29.512 29.700 0.039 0.000 0.750 118 E HN 0.549 nan 8.360 nan 0.000 0.448 119 K N -0.102 120.292 120.400 -0.010 0.000 2.097 119 K HA -0.145 4.176 4.320 0.002 0.000 0.206 119 K C 2.052 178.756 176.600 0.172 0.000 1.049 119 K CA 1.117 57.400 56.287 -0.006 0.000 0.933 119 K CB -0.195 32.172 32.500 -0.221 0.000 0.717 119 K HN 0.213 nan 8.250 nan 0.000 0.442 120 A N 1.156 124.106 122.820 0.217 0.000 1.902 120 A HA -0.125 4.196 4.320 0.002 0.000 0.217 120 A C 2.071 179.671 177.584 0.026 0.000 1.181 120 A CA 1.236 53.343 52.037 0.116 0.000 0.623 120 A CB -0.522 18.484 19.000 0.010 0.000 0.818 120 A HN 0.303 nan 8.150 nan 0.000 0.443 121 L N -0.880 120.268 121.223 -0.124 0.000 2.056 121 L HA -0.165 4.176 4.340 0.002 0.000 0.207 121 L C 2.507 179.379 176.870 0.004 0.000 1.078 121 L CA 1.572 56.234 54.840 -0.296 0.000 0.749 121 L CB -0.358 41.237 42.059 -0.774 0.000 0.901 121 L HN 0.314 nan 8.230 nan 0.000 0.433 122 K N -0.473 119.949 120.400 0.037 0.000 2.209 122 K HA -0.118 4.203 4.320 0.002 0.000 0.204 122 K C 2.034 178.684 176.600 0.084 0.000 1.048 122 K CA 0.855 57.203 56.287 0.102 0.000 0.940 122 K CB -0.157 32.381 32.500 0.065 0.000 0.729 122 K HN 0.084 nan 8.250 nan 0.000 0.451 123 V N 0.150 120.067 119.914 0.004 0.000 2.282 123 V HA -0.257 3.864 4.120 0.002 0.000 0.249 123 V C 1.680 177.639 176.094 -0.224 0.000 1.057 123 V CA 1.909 64.119 62.300 -0.151 0.000 1.032 123 V CB -0.458 31.157 31.823 -0.347 0.000 0.645 123 V HN 0.447 nan 8.190 nan 0.000 0.447 124 W N -0.244 121.142 121.300 0.144 0.000 2.523 124 W HA 0.011 4.672 4.660 0.001 0.000 0.278 124 W C 2.462 179.081 176.519 0.168 0.000 1.236 124 W CA 0.736 58.173 57.345 0.154 0.000 1.306 124 W CB -0.142 29.417 29.460 0.166 0.000 1.101 124 W HN 0.224 nan 8.180 nan 0.000 0.577 125 E N 1.691 122.160 120.200 0.448 0.000 2.106 125 E HA -0.271 4.080 4.350 0.002 0.000 0.192 125 E C 2.070 178.759 176.600 0.150 0.000 0.984 125 E CA 1.612 58.182 56.400 0.283 0.000 0.806 125 E CB -0.204 29.694 29.700 0.329 0.000 0.750 125 E HN 0.447 nan 8.360 nan 0.000 0.458 126 E N 0.599 120.883 120.200 0.139 0.000 2.268 126 E HA -0.133 4.218 4.350 0.002 0.000 0.195 126 E C 1.670 178.318 176.600 0.080 0.000 0.995 126 E CA 1.477 57.928 56.400 0.085 0.000 0.836 126 E CB 0.180 29.918 29.700 0.062 0.000 0.763 126 E HN 0.313 nan 8.360 nan 0.000 0.491 127 V N -1.103 118.880 119.914 0.115 0.000 3.427 127 V HA 0.285 4.406 4.120 0.002 0.000 0.305 127 V C 0.467 176.640 176.094 0.132 0.000 1.412 127 V CA 0.250 62.617 62.300 0.112 0.000 1.086 127 V CB -0.276 31.613 31.823 0.111 0.000 0.964 127 V HN 0.319 nan 8.190 nan 0.000 0.439 128 T N -3.569 111.061 114.554 0.126 0.000 2.804 128 T HA 0.638 4.989 4.350 0.002 0.000 0.290 128 T C -2.788 171.927 174.700 0.025 0.000 1.099 128 T CA -1.184 60.979 62.100 0.105 0.000 1.011 128 T CB 1.575 70.529 68.868 0.142 0.000 1.291 128 T HN 0.006 nan 8.240 nan 0.000 0.523 129 P HA 0.323 nan 4.420 nan 0.000 0.255 129 P C 0.159 177.338 177.300 -0.203 0.000 1.248 129 P CA -0.223 62.832 63.100 -0.075 0.000 0.807 129 P CB -0.125 31.549 31.700 -0.043 0.000 1.150 130 L N 0.430 121.498 121.223 -0.259 0.000 2.483 130 L HA 0.185 4.526 4.340 0.002 0.000 0.276 130 L C 0.815 177.340 176.870 -0.575 0.000 1.213 130 L CA 0.557 55.092 54.840 -0.509 0.000 0.843 130 L CB -0.130 41.549 42.059 -0.633 0.000 1.107 130 L HN 0.040 nan 8.230 nan 0.000 0.487 131 T N -0.810 113.311 114.554 -0.723 0.000 2.921 131 T HA 0.609 4.960 4.350 0.002 0.000 0.297 131 T C -0.778 173.580 174.700 -0.570 0.000 1.013 131 T CA -0.682 61.117 62.100 -0.501 0.000 0.990 131 T CB 1.029 69.748 68.868 -0.248 0.000 1.023 131 T HN 0.142 nan 8.240 nan 0.000 0.447 132 F N 1.464 121.417 119.950 0.005 0.000 2.436 132 F HA 0.672 5.200 4.527 0.002 0.000 0.340 132 F C 0.666 176.553 175.800 0.146 0.000 1.113 132 F CA -0.725 57.317 58.000 0.071 0.000 1.022 132 F CB 2.228 41.268 39.000 0.067 0.000 1.128 132 F HN 0.593 nan 8.300 nan 0.000 0.466 133 S N 2.754 118.638 115.700 0.305 0.000 2.473 133 S HA 0.493 4.964 4.470 0.002 0.000 0.307 133 S C -0.493 174.093 174.600 -0.023 0.000 1.094 133 S CA -0.857 57.431 58.200 0.147 0.000 1.070 133 S CB 1.585 64.822 63.200 0.063 0.000 1.019 133 S HN 0.591 nan 8.310 nan 0.000 0.480 134 R N 2.949 123.307 120.500 -0.237 0.000 2.254 134 R HA 0.437 4.778 4.340 0.002 0.000 0.318 134 R C -1.267 174.718 176.300 -0.526 0.000 1.031 134 R CA -0.546 55.039 56.100 -0.857 0.000 0.905 134 R CB 0.227 29.993 30.300 -0.890 0.000 1.050 134 R HN 0.358 nan 8.270 nan 0.000 0.456 135 L N 4.747 125.665 121.223 -0.508 0.000 2.344 135 L HA 0.292 4.632 4.340 0.002 0.000 0.272 135 L C -0.042 176.594 176.870 -0.391 0.000 1.035 135 L CA -0.268 54.420 54.840 -0.254 0.000 0.807 135 L CB 1.109 43.092 42.059 -0.126 0.000 1.237 135 L HN 0.715 nan 8.230 nan 0.000 0.442 136 Y N 0.080 120.341 120.300 -0.066 0.000 2.507 136 Y HA 0.237 4.788 4.550 0.002 0.000 0.254 136 Y C 0.399 176.295 175.900 -0.007 0.000 1.171 136 Y CA -0.335 57.747 58.100 -0.030 0.000 1.238 136 Y CB 0.640 39.089 38.460 -0.019 0.000 1.148 136 Y HN 0.556 nan 8.280 nan 0.000 0.525 137 E N -1.067 119.188 120.200 0.092 0.000 2.401 137 E HA 0.520 4.871 4.350 0.002 0.000 0.280 137 E C 0.160 176.781 176.600 0.035 0.000 1.039 137 E CA -0.269 56.170 56.400 0.066 0.000 0.814 137 E CB 1.145 30.887 29.700 0.071 0.000 1.275 137 E HN 0.187 nan 8.360 nan 0.000 0.448 138 G N 1.271 110.090 108.800 0.032 0.000 2.593 138 G HA2 -0.241 3.720 3.960 0.002 0.000 0.237 138 G HA3 -0.241 3.720 3.960 0.002 0.000 0.237 138 G C -0.804 174.109 174.900 0.021 0.000 1.312 138 G CA 0.276 45.391 45.100 0.025 0.000 0.896 138 G HN 0.824 nan 8.290 nan 0.000 0.574 139 E N 0.127 120.339 120.200 0.021 0.000 2.156 139 E HA 0.673 5.024 4.350 0.002 0.000 0.279 139 E C 0.417 177.028 176.600 0.018 0.000 0.965 139 E CA 0.232 56.647 56.400 0.025 0.000 0.789 139 E CB 1.110 30.830 29.700 0.032 0.000 1.098 139 E HN 1.205 nan 8.360 nan 0.000 0.397 140 A N 3.647 126.478 122.820 0.019 0.000 2.322 140 A HA 0.342 4.663 4.320 0.002 0.000 0.327 140 A C 0.348 177.953 177.584 0.035 0.000 1.134 140 A CA -0.571 51.471 52.037 0.008 0.000 0.831 140 A CB 0.819 19.812 19.000 -0.012 0.000 1.288 140 A HN 0.798 nan 8.150 nan 0.000 0.472 141 D N 0.102 120.502 120.400 0.000 0.000 2.092 141 D HA -0.097 4.544 4.640 0.002 0.000 0.193 141 D C 0.325 176.686 176.300 0.101 0.000 0.994 141 D CA 1.807 55.802 54.000 -0.007 0.000 0.828 141 D CB -0.084 40.493 40.800 -0.372 0.000 0.963 141 D HN 0.496 nan 8.370 nan 0.000 0.450 142 I N 2.028 122.641 120.570 0.071 0.000 2.310 142 I HA 0.086 4.257 4.170 0.002 0.000 0.287 142 I C -0.058 176.140 176.117 0.136 0.000 1.073 142 I CA -0.309 61.071 61.300 0.132 0.000 1.216 142 I CB 0.751 38.808 38.000 0.096 0.000 1.415 142 I HN -0.245 nan 8.210 nan 0.000 0.480 143 M N 7.095 126.774 119.600 0.133 0.000 2.105 143 M HA 0.428 4.909 4.480 0.002 0.000 0.350 143 M C -0.319 176.074 176.300 0.154 0.000 1.308 143 M CA -0.056 55.320 55.300 0.127 0.000 1.108 143 M CB 0.909 33.585 32.600 0.127 0.000 1.622 143 M HN 0.389 nan 8.290 nan 0.000 0.468 144 I N 3.084 123.729 120.570 0.124 0.000 2.377 144 I HA 0.441 4.612 4.170 0.002 0.000 0.293 144 I C 0.108 176.268 176.117 0.071 0.000 0.987 144 I CA -0.227 61.140 61.300 0.112 0.000 1.185 144 I CB 1.759 39.780 38.000 0.035 0.000 1.341 144 I HN 0.770 nan 8.210 nan 0.000 0.455 145 S N 4.850 120.614 115.700 0.106 0.000 2.565 145 S HA 0.678 5.149 4.470 0.002 0.000 0.269 145 S C -1.151 173.439 174.600 -0.017 0.000 1.153 145 S CA -0.851 57.396 58.200 0.079 0.000 0.835 145 S CB 1.617 64.885 63.200 0.114 0.000 1.122 145 S HN 0.273 nan 8.310 nan 0.000 0.462 146 F N 0.703 120.687 119.950 0.056 0.000 2.492 146 F HA 0.934 5.462 4.527 0.001 0.000 0.327 146 F C 0.620 176.462 175.800 0.071 0.000 1.079 146 F CA 0.149 58.197 58.000 0.081 0.000 0.967 146 F CB 2.197 41.187 39.000 -0.016 0.000 1.169 146 F HN 1.179 nan 8.300 nan 0.000 0.472 147 A N 1.397 124.392 122.820 0.291 0.000 2.567 147 A HA 0.703 5.024 4.320 0.002 0.000 0.291 147 A C -1.246 176.509 177.584 0.286 0.000 1.048 147 A CA -0.466 51.681 52.037 0.183 0.000 0.661 147 A CB 0.844 19.828 19.000 -0.027 0.000 1.288 147 A HN 0.534 nan 8.150 nan 0.000 0.424 148 V N 0.027 120.089 119.914 0.247 0.000 3.442 148 V HA 0.218 4.339 4.120 0.002 0.000 0.205 148 V C 0.703 176.959 176.094 0.269 0.000 1.320 148 V CA 0.112 62.576 62.300 0.273 0.000 1.306 148 V CB -0.465 31.466 31.823 0.179 0.000 1.267 148 V HN 0.824 nan 8.190 nan 0.000 0.538 149 R N 2.275 122.889 120.500 0.191 0.000 2.619 149 R HA -0.021 4.320 4.340 0.002 0.000 0.268 149 R C -0.058 176.361 176.300 0.198 0.000 0.990 149 R CA 0.164 56.359 56.100 0.158 0.000 1.092 149 R CB -0.141 30.226 30.300 0.112 0.000 0.935 149 R HN 0.519 nan 8.270 nan 0.000 0.415 150 E N 3.295 123.584 120.200 0.148 0.000 3.072 150 E HA -0.160 4.191 4.350 0.002 0.000 0.241 150 E C 0.984 177.623 176.600 0.066 0.000 0.962 150 E CA 0.704 57.160 56.400 0.094 0.000 0.955 150 E CB -0.109 29.603 29.700 0.019 0.000 0.899 150 E HN 0.490 nan 8.360 nan 0.000 0.547 151 H N 2.296 121.338 119.070 -0.046 0.000 2.524 151 H HA 0.265 4.822 4.556 0.001 0.000 0.280 151 H C 1.043 176.312 175.328 -0.099 0.000 1.018 151 H CA 0.159 56.157 56.048 -0.082 0.000 1.165 151 H CB 0.223 29.894 29.762 -0.151 0.000 1.411 151 H HN 0.677 nan 8.280 nan 0.000 0.569 152 G N 1.300 109.963 108.800 -0.229 0.000 2.163 152 G HA2 -0.235 3.726 3.960 0.002 0.000 0.213 152 G HA3 -0.235 3.726 3.960 0.002 0.000 0.213 152 G C -0.571 174.174 174.900 -0.257 0.000 0.991 152 G CA 0.055 45.035 45.100 -0.200 0.000 0.653 152 G HN 0.715 nan 8.290 nan 0.000 0.518 153 D N -1.255 118.941 120.400 -0.340 0.000 2.533 153 D HA 0.644 5.285 4.640 0.002 0.000 0.247 153 D C 0.674 176.768 176.300 -0.343 0.000 1.056 153 D CA -1.565 52.293 54.000 -0.236 0.000 1.054 153 D CB -0.016 40.839 40.800 0.091 0.000 1.400 153 D HN -0.114 nan 8.370 nan 0.000 0.533 154 F N -1.347 118.432 119.950 -0.285 0.000 2.722 154 F HA 0.068 4.596 4.527 0.001 0.000 0.298 154 F C 0.186 175.547 175.800 -0.732 0.000 1.175 154 F CA 0.339 58.008 58.000 -0.552 0.000 1.462 154 F CB -0.261 38.286 39.000 -0.755 0.000 1.111 154 F HN 0.204 nan 8.300 nan 0.000 0.592 155 Y N 0.128 120.443 120.300 0.024 0.000 2.919 155 Y HA 0.376 4.927 4.550 0.001 0.000 0.341 155 Y C -2.371 173.551 175.900 0.037 0.000 1.045 155 Y CA -3.923 54.190 58.100 0.021 0.000 1.218 155 Y CB -0.446 37.945 38.460 -0.114 0.000 1.137 155 Y HN -0.181 nan 8.280 nan 0.000 0.577 156 P HA -0.053 nan 4.420 nan 0.000 0.268 156 P C -0.158 177.345 177.300 0.338 0.000 1.208 156 P CA 0.247 63.431 63.100 0.141 0.000 0.777 156 P CB 0.701 32.466 31.700 0.108 0.000 0.875 157 F N 1.576 121.738 119.950 0.352 0.000 2.348 157 F HA 0.269 4.797 4.527 0.002 0.000 0.308 157 F C 1.001 176.897 175.800 0.160 0.000 1.175 157 F CA -0.319 57.828 58.000 0.245 0.000 1.080 157 F CB 0.129 39.222 39.000 0.156 0.000 1.341 157 F HN 0.331 nan 8.300 nan 0.000 0.518 158 D N -0.947 119.646 120.400 0.320 0.000 3.060 158 D HA 0.436 5.077 4.640 0.002 0.000 0.326 158 D C 0.168 176.518 176.300 0.083 0.000 1.253 158 D CA -0.104 54.000 54.000 0.174 0.000 0.737 158 D CB 0.065 40.962 40.800 0.161 0.000 1.260 158 D HN 0.796 nan 8.370 nan 0.000 0.542 159 G N 1.045 109.885 108.800 0.066 0.000 2.806 159 G HA2 -0.198 3.763 3.960 0.002 0.000 0.236 159 G HA3 -0.198 3.763 3.960 0.002 0.000 0.236 159 G C -2.409 172.466 174.900 -0.041 0.000 1.387 159 G CA -0.814 44.296 45.100 0.017 0.000 0.884 159 G HN 0.386 nan 8.290 nan 0.000 0.560 160 P HA 0.358 nan 4.420 nan 0.000 0.267 160 P C 1.160 178.400 177.300 -0.100 0.000 1.195 160 P CA 1.911 64.949 63.100 -0.102 0.000 0.773 160 P CB 0.005 31.657 31.700 -0.081 0.000 0.837 161 G N 1.544 110.259 108.800 -0.143 0.000 2.726 161 G HA2 -0.328 3.633 3.960 0.002 0.000 0.261 161 G HA3 -0.328 3.633 3.960 0.002 0.000 0.261 161 G C 0.285 175.130 174.900 -0.093 0.000 1.352 161 G CA 0.423 45.452 45.100 -0.118 0.000 0.906 161 G HN 0.816 nan 8.290 nan 0.000 0.566 162 N N -3.096 115.568 118.700 -0.060 0.000 1.404 162 N HA -0.286 4.455 4.740 0.002 0.000 0.158 162 N C 0.395 175.883 175.510 -0.036 0.000 0.802 162 N CA 1.268 54.302 53.050 -0.026 0.000 1.056 162 N CB -1.087 37.403 38.487 0.005 0.000 1.314 162 N HN 1.215 nan 8.380 nan 0.000 0.482 163 V N 2.851 122.765 119.914 0.000 0.000 2.425 163 V HA -0.002 4.119 4.120 0.002 0.000 0.276 163 V C 1.414 177.434 176.094 -0.124 0.000 1.017 163 V CA 0.522 62.834 62.300 0.019 0.000 1.062 163 V CB 0.259 32.184 31.823 0.169 0.000 0.997 163 V HN 0.325 nan 8.190 nan 0.000 0.476 164 L N 3.929 125.077 121.223 -0.125 0.000 2.202 164 L HA 0.409 4.750 4.340 0.002 0.000 0.205 164 L C 1.058 177.848 176.870 -0.133 0.000 1.083 164 L CA 1.177 55.914 54.840 -0.171 0.000 0.790 164 L CB -0.220 41.750 42.059 -0.148 0.000 0.942 164 L HN 0.760 nan 8.230 nan 0.000 0.452 165 A N -1.074 121.700 122.820 -0.078 0.000 2.515 165 A HA 0.654 4.975 4.320 0.002 0.000 0.299 165 A C -1.498 176.152 177.584 0.110 0.000 1.179 165 A CA -0.497 51.461 52.037 -0.132 0.000 0.656 165 A CB 1.200 19.910 19.000 -0.483 0.000 1.306 165 A HN 0.371 nan 8.150 nan 0.000 0.459 166 H N -1.685 117.416 119.070 0.052 0.000 3.085 166 H HA 0.779 5.336 4.556 0.001 0.000 0.356 166 H C -0.976 174.210 175.328 -0.236 0.000 1.178 166 H CA -0.405 55.613 56.048 -0.052 0.000 1.214 166 H CB 1.349 31.082 29.762 -0.049 0.000 1.881 166 H HN 1.440 nan 8.280 nan 0.000 0.538 167 A N 2.417 125.187 122.820 -0.083 0.000 2.469 167 A HA 0.620 4.941 4.320 0.002 0.000 0.299 167 A C -1.974 175.390 177.584 -0.367 0.000 1.098 167 A CA -0.796 51.165 52.037 -0.128 0.000 0.737 167 A CB 1.604 20.628 19.000 0.041 0.000 1.312 167 A HN 0.537 nan 8.150 nan 0.000 0.414 168 Y N 0.439 120.648 120.300 -0.152 0.000 2.420 168 Y HA 0.586 5.137 4.550 0.002 0.000 0.334 168 Y C 0.981 176.685 175.900 -0.327 0.000 1.094 168 Y CA 0.009 57.950 58.100 -0.264 0.000 1.126 168 Y CB 1.539 39.870 38.460 -0.215 0.000 1.217 168 Y HN 0.899 nan 8.280 nan 0.000 0.462 169 A N 3.798 126.307 122.820 -0.517 0.000 2.448 169 A HA 0.361 4.682 4.320 0.002 0.000 0.239 169 A C -2.444 174.857 177.584 -0.472 0.000 1.080 169 A CA -1.329 50.276 52.037 -0.719 0.000 0.779 169 A CB -0.599 17.625 19.000 -1.292 0.000 1.026 169 A HN 0.482 nan 8.150 nan 0.000 0.499 170 P HA 0.417 nan 4.420 nan 0.000 0.267 170 P C 0.361 177.154 177.300 -0.845 0.000 1.200 170 P CA 1.004 63.416 63.100 -1.147 0.000 0.772 170 P CB 0.661 31.302 31.700 -1.764 0.000 0.855 171 G N 1.661 109.941 108.800 -0.866 0.000 2.336 171 G HA2 0.285 4.246 3.960 0.002 0.000 0.300 171 G HA3 0.285 4.246 3.960 0.002 0.000 0.300 171 G C -3.365 171.447 174.900 -0.147 0.000 1.375 171 G CA -0.859 44.010 45.100 -0.386 0.000 0.885 171 G HN 0.359 nan 8.290 nan 0.000 0.599 172 P HA 0.478 nan 4.420 nan 0.000 0.274 172 P C 1.225 178.532 177.300 0.012 0.000 1.260 172 P CA 1.387 64.510 63.100 0.037 0.000 0.793 172 P CB 0.558 32.269 31.700 0.018 0.000 1.048 173 G N 0.608 109.424 108.800 0.027 0.000 2.582 173 G HA2 -0.369 3.592 3.960 0.002 0.000 0.288 173 G HA3 -0.369 3.592 3.960 0.002 0.000 0.288 173 G C 0.917 175.800 174.900 -0.028 0.000 1.247 173 G CA 0.364 45.461 45.100 -0.004 0.000 0.972 173 G HN 0.587 nan 8.290 nan 0.000 0.557 174 I N 1.951 122.455 120.570 -0.111 0.000 2.657 174 I HA -0.063 4.108 4.170 0.002 0.000 0.261 174 I C 1.216 177.155 176.117 -0.296 0.000 1.212 174 I CA 1.141 62.298 61.300 -0.238 0.000 1.453 174 I CB -0.469 37.277 38.000 -0.423 0.000 1.092 174 I HN 0.479 nan 8.210 nan 0.000 0.452 175 N N 0.745 119.341 118.700 -0.173 0.000 2.458 175 N HA 0.287 5.028 4.740 0.002 0.000 0.258 175 N C 0.963 176.503 175.510 0.049 0.000 1.219 175 N CA 0.947 53.936 53.050 -0.101 0.000 0.902 175 N CB 0.592 38.986 38.487 -0.156 0.000 1.076 175 N HN 0.357 nan 8.380 nan 0.000 0.455 176 G N 0.807 109.670 108.800 0.105 0.000 2.253 176 G HA2 -0.268 3.693 3.960 0.002 0.000 0.251 176 G HA3 -0.268 3.693 3.960 0.002 0.000 0.251 176 G C -0.413 174.641 174.900 0.257 0.000 0.998 176 G CA -0.026 45.273 45.100 0.331 0.000 0.621 176 G HN 0.603 nan 8.290 nan 0.000 0.524 177 D N 1.030 121.536 120.400 0.178 0.000 2.339 177 D HA 0.631 5.272 4.640 0.002 0.000 0.245 177 D C 0.443 176.790 176.300 0.079 0.000 1.115 177 D CA 0.903 54.978 54.000 0.126 0.000 0.917 177 D CB 1.449 42.294 40.800 0.076 0.000 1.192 177 D HN 0.881 nan 8.370 nan 0.000 0.428 178 A N 1.936 124.770 122.820 0.023 0.000 2.335 178 A HA 0.494 4.815 4.320 0.002 0.000 0.304 178 A C -1.033 176.539 177.584 -0.021 0.000 1.118 178 A CA -0.676 51.324 52.037 -0.061 0.000 0.757 178 A CB 0.497 19.511 19.000 0.023 0.000 1.188 178 A HN 0.659 nan 8.150 nan 0.000 0.460 179 H N 0.607 119.618 119.070 -0.098 0.000 2.472 179 H HA 0.606 5.163 4.556 0.001 0.000 0.338 179 H C -1.502 173.590 175.328 -0.393 0.000 1.133 179 H CA -0.480 55.469 56.048 -0.165 0.000 1.216 179 H CB 1.808 31.412 29.762 -0.263 0.000 1.497 179 H HN 0.581 nan 8.280 nan 0.000 0.500 180 F N 0.961 120.893 119.950 -0.030 0.000 2.493 180 F HA 0.098 4.626 4.527 0.002 0.000 0.329 180 F C 0.154 175.966 175.800 0.021 0.000 1.126 180 F CA -0.955 56.920 58.000 -0.207 0.000 0.937 180 F CB 1.498 39.868 39.000 -1.051 0.000 1.146 180 F HN 0.525 nan 8.300 nan 0.000 0.442 181 D N 2.704 122.984 120.400 -0.201 0.000 2.338 181 D HA -0.031 4.610 4.640 0.002 0.000 0.255 181 D C 0.302 176.776 176.300 0.291 0.000 1.237 181 D CA 0.322 54.038 54.000 -0.473 0.000 0.883 181 D CB 0.745 40.944 40.800 -1.002 0.000 1.087 181 D HN 0.491 nan 8.370 nan 0.000 0.485 182 D N 2.454 123.060 120.400 0.343 0.000 2.323 182 D HA -0.028 4.613 4.640 0.002 0.000 0.239 182 D C 0.152 176.568 176.300 0.194 0.000 1.129 182 D CA 0.139 54.397 54.000 0.431 0.000 0.865 182 D CB 0.255 41.263 40.800 0.347 0.000 0.913 182 D HN 0.401 nan 8.370 nan 0.000 0.517 183 D N 0.013 120.450 120.400 0.062 0.000 2.349 183 D HA 0.010 4.651 4.640 0.002 0.000 0.214 183 D C 0.256 176.476 176.300 -0.133 0.000 1.063 183 D CA 0.148 54.137 54.000 -0.018 0.000 0.847 183 D CB 0.708 41.494 40.800 -0.023 0.000 0.933 183 D HN 0.299 nan 8.370 nan 0.000 0.513 184 E N 0.710 120.763 120.200 -0.245 0.000 2.250 184 E HA 0.250 4.601 4.350 0.002 0.000 0.265 184 E C -0.149 176.090 176.600 -0.602 0.000 1.033 184 E CA -0.655 55.413 56.400 -0.554 0.000 0.888 184 E CB 1.198 30.313 29.700 -0.975 0.000 1.151 184 E HN -0.140 nan 8.360 nan 0.000 0.412 185 Q N 1.178 120.646 119.800 -0.554 0.000 2.509 185 Q HA 0.176 4.517 4.340 0.002 0.000 0.230 185 Q C -1.630 174.180 176.000 -0.317 0.000 1.089 185 Q CA -0.292 55.319 55.803 -0.319 0.000 0.901 185 Q CB -0.018 28.614 28.738 -0.176 0.000 1.208 185 Q HN 0.360 nan 8.270 nan 0.000 0.529 186 W N 2.877 124.170 121.300 -0.012 0.000 2.308 186 W HA 0.287 4.949 4.660 0.003 0.000 0.324 186 W C 0.890 177.410 176.519 0.001 0.000 1.387 186 W CA -0.125 57.223 57.345 0.005 0.000 1.250 186 W CB 0.671 30.147 29.460 0.027 0.000 1.257 186 W HN 0.559 nan 8.180 nan 0.000 0.554 187 T N -0.639 114.058 114.554 0.238 0.000 2.858 187 T HA 0.495 4.846 4.350 0.002 0.000 0.285 187 T C 0.141 174.939 174.700 0.163 0.000 1.052 187 T CA -1.136 61.055 62.100 0.152 0.000 1.009 187 T CB 1.938 70.862 68.868 0.093 0.000 1.241 187 T HN 0.546 nan 8.240 nan 0.000 0.542 188 K N 0.031 120.499 120.400 0.113 0.000 2.564 188 K HA 0.381 4.702 4.320 0.002 0.000 0.205 188 K C -0.783 175.866 176.600 0.081 0.000 1.053 188 K CA -0.572 55.774 56.287 0.099 0.000 1.072 188 K CB -0.008 32.530 32.500 0.063 0.000 0.822 188 K HN 0.701 nan 8.250 nan 0.000 0.497 189 D N -0.619 119.834 120.400 0.088 0.000 2.781 189 D HA 0.003 4.643 4.640 0.002 0.000 0.295 189 D C 0.787 177.135 176.300 0.081 0.000 1.143 189 D CA -0.433 53.608 54.000 0.070 0.000 1.076 189 D CB 0.605 41.433 40.800 0.047 0.000 1.444 189 D HN -0.074 nan 8.370 nan 0.000 0.567 190 T N -3.099 111.489 114.554 0.055 0.000 3.163 190 T HA 0.131 4.482 4.350 0.002 0.000 0.260 190 T C 0.968 175.694 174.700 0.044 0.000 1.156 190 T CA 0.844 62.968 62.100 0.041 0.000 1.072 190 T CB -1.156 67.723 68.868 0.017 0.000 0.937 190 T HN 0.651 nan 8.240 nan 0.000 0.528 191 T N -1.901 112.682 114.554 0.049 0.000 2.944 191 T HA 0.633 4.984 4.350 0.002 0.000 0.284 191 T C 1.094 175.819 174.700 0.043 0.000 1.010 191 T CA -0.060 62.062 62.100 0.037 0.000 1.025 191 T CB 1.171 70.052 68.868 0.021 0.000 1.079 191 T HN 0.764 nan 8.240 nan 0.000 0.516 192 G N 1.444 110.252 108.800 0.013 0.000 2.582 192 G HA2 -0.200 3.761 3.960 0.002 0.000 0.300 192 G HA3 -0.200 3.761 3.960 0.002 0.000 0.300 192 G C -0.073 174.803 174.900 -0.040 0.000 1.300 192 G CA 0.156 45.231 45.100 -0.043 0.000 0.959 192 G HN 1.287 nan 8.290 nan 0.000 0.548 193 T N 1.798 116.233 114.554 -0.199 0.000 2.738 193 T HA 0.387 4.738 4.350 0.002 0.000 0.298 193 T C 0.546 175.269 174.700 0.037 0.000 0.962 193 T CA -0.320 61.586 62.100 -0.324 0.000 0.972 193 T CB 0.916 69.302 68.868 -0.803 0.000 0.928 193 T HN 0.677 nan 8.240 nan 0.000 0.474 194 N N 3.651 122.482 118.700 0.219 0.000 2.427 194 N HA -0.012 4.729 4.740 0.002 0.000 0.269 194 N C 1.033 176.766 175.510 0.372 0.000 1.235 194 N CA -0.342 52.891 53.050 0.305 0.000 0.934 194 N CB 0.638 39.319 38.487 0.323 0.000 1.121 194 N HN 0.428 nan 8.380 nan 0.000 0.480 195 L N 6.858 128.319 121.223 0.397 0.000 2.012 195 L HA -0.133 4.208 4.340 0.002 0.000 0.210 195 L C 1.945 178.909 176.870 0.156 0.000 1.073 195 L CA 1.735 56.739 54.840 0.273 0.000 0.748 195 L CB -1.080 41.038 42.059 0.098 0.000 0.891 195 L HN 0.695 nan 8.230 nan 0.000 0.431 196 F N -0.521 119.454 119.950 0.041 0.000 2.065 196 F HA -0.309 4.219 4.527 0.002 0.000 0.298 196 F C 2.067 177.862 175.800 -0.008 0.000 1.112 196 F CA 2.112 60.090 58.000 -0.037 0.000 1.212 196 F CB -0.361 38.584 39.000 -0.092 0.000 0.975 196 F HN 0.070 nan 8.300 nan 0.000 0.476 197 L N 0.024 121.062 121.223 -0.309 0.000 1.970 197 L HA -0.257 4.084 4.340 0.002 0.000 0.212 197 L C 2.483 179.341 176.870 -0.020 0.000 1.071 197 L CA 1.550 56.197 54.840 -0.321 0.000 0.751 197 L CB -1.119 41.004 42.059 0.106 0.000 0.889 197 L HN 0.112 nan 8.230 nan 0.000 0.432 198 V N 0.225 120.265 119.914 0.209 0.000 2.282 198 V HA -0.350 3.771 4.120 0.002 0.000 0.249 198 V C 2.787 179.060 176.094 0.297 0.000 1.057 198 V CA 1.961 64.445 62.300 0.306 0.000 1.032 198 V CB -1.014 31.093 31.823 0.474 0.000 0.645 198 V HN 0.528 nan 8.190 nan 0.000 0.447 199 A N -0.021 122.941 122.820 0.238 0.000 1.908 199 A HA -0.189 4.132 4.320 0.002 0.000 0.218 199 A C 2.428 180.090 177.584 0.130 0.000 1.181 199 A CA 2.325 54.504 52.037 0.235 0.000 0.627 199 A CB -0.892 18.114 19.000 0.009 0.000 0.818 199 A HN 0.630 nan 8.150 nan 0.000 0.445 200 A N -1.319 121.466 122.820 -0.059 0.000 1.972 200 A HA -0.182 4.139 4.320 0.002 0.000 0.219 200 A C 1.986 179.739 177.584 0.282 0.000 1.169 200 A CA 2.144 54.170 52.037 -0.018 0.000 0.635 200 A CB -0.761 17.937 19.000 -0.503 0.000 0.810 200 A HN 0.825 nan 8.150 nan 0.000 0.446 201 H N -0.486 118.664 119.070 0.133 0.000 2.372 201 H HA 0.002 4.559 4.556 0.002 0.000 0.301 201 H C 1.925 177.287 175.328 0.057 0.000 1.065 201 H CA 1.453 57.585 56.048 0.140 0.000 1.364 201 H CB 0.137 29.982 29.762 0.139 0.000 1.406 201 H HN 0.385 nan 8.280 nan 0.000 0.521 202 E N 0.527 120.859 120.200 0.220 0.000 2.106 202 E HA -0.112 4.239 4.350 0.002 0.000 0.192 202 E C 2.168 178.807 176.600 0.066 0.000 0.984 202 E CA 0.504 56.994 56.400 0.150 0.000 0.806 202 E CB 0.048 29.763 29.700 0.025 0.000 0.750 202 E HN 0.532 nan 8.360 nan 0.000 0.458 203 I N 1.065 121.680 120.570 0.075 0.000 2.493 203 I HA -0.102 4.069 4.170 0.002 0.000 0.254 203 I C 2.328 178.298 176.117 -0.245 0.000 1.160 203 I CA 1.019 62.310 61.300 -0.015 0.000 1.445 203 I CB -1.644 36.378 38.000 0.037 0.000 1.086 203 I HN 0.045 nan 8.210 nan 0.000 0.433 204 G N 0.182 108.806 108.800 -0.292 0.000 2.418 204 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 204 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 204 G C 1.547 176.238 174.900 -0.348 0.000 1.158 204 G CA 0.465 45.182 45.100 -0.638 0.000 0.771 204 G HN 0.378 nan 8.290 nan 0.000 0.545 205 H N 0.553 119.570 119.070 -0.088 0.000 2.395 205 H HA 0.067 4.624 4.556 0.001 0.000 0.299 205 H C 2.925 178.315 175.328 0.102 0.000 1.070 205 H CA 1.185 57.312 56.048 0.131 0.000 1.356 205 H CB -0.333 29.529 29.762 0.167 0.000 1.401 205 H HN 0.260 nan 8.280 nan 0.000 0.524 206 S N 0.353 116.150 115.700 0.162 0.000 2.419 206 S HA -0.031 4.440 4.470 0.002 0.000 0.233 206 S C 2.086 176.870 174.600 0.306 0.000 1.016 206 S CA 0.548 58.861 58.200 0.188 0.000 0.974 206 S CB -0.046 63.256 63.200 0.170 0.000 0.786 206 S HN 0.288 nan 8.310 nan 0.000 0.492 207 L N -0.198 121.142 121.223 0.195 0.000 2.592 207 L HA 0.263 4.604 4.340 0.002 0.000 0.227 207 L C 1.564 178.568 176.870 0.224 0.000 1.127 207 L CA 0.481 55.500 54.840 0.298 0.000 0.884 207 L CB 0.049 42.137 42.059 0.049 0.000 1.065 207 L HN 0.497 nan 8.230 nan 0.000 0.457 208 G N -0.106 108.790 108.800 0.161 0.000 2.175 208 G HA2 -0.171 3.790 3.960 0.002 0.000 0.182 208 G HA3 -0.171 3.790 3.960 0.002 0.000 0.182 208 G C -0.394 174.702 174.900 0.326 0.000 1.003 208 G CA -0.648 44.584 45.100 0.219 0.000 0.666 208 G HN 0.035 nan 8.290 nan 0.000 0.506 209 L N 0.740 122.084 121.223 0.201 0.000 2.309 209 L HA 0.822 5.163 4.340 0.002 0.000 0.282 209 L C 0.415 177.254 176.870 -0.053 0.000 1.036 209 L CA -1.082 53.764 54.840 0.010 0.000 0.806 209 L CB 1.170 43.128 42.059 -0.167 0.000 1.220 209 L HN 0.197 nan 8.230 nan 0.000 0.429 210 F N 1.666 121.347 119.950 -0.448 0.000 2.476 210 F HA 0.441 4.969 4.527 0.002 0.000 0.358 210 F C 0.312 175.963 175.800 -0.248 0.000 1.091 210 F CA -0.783 56.818 58.000 -0.664 0.000 1.131 210 F CB 0.694 39.066 39.000 -1.046 0.000 1.653 210 F HN 0.446 nan 8.300 nan 0.000 0.518 211 H N 0.713 119.159 119.070 -1.040 0.000 2.722 211 H HA 0.185 4.742 4.556 0.002 0.000 0.328 211 H C -0.055 175.086 175.328 -0.312 0.000 1.067 211 H CA -0.310 55.360 56.048 -0.631 0.000 1.447 211 H CB 1.177 30.442 29.762 -0.828 0.000 1.469 211 H HN 0.381 nan 8.280 nan 0.000 0.544 212 S N 1.603 117.341 115.700 0.064 0.000 2.634 212 S HA 0.377 4.848 4.470 0.002 0.000 0.261 212 S C 1.175 175.867 174.600 0.153 0.000 1.271 212 S CA -0.024 58.252 58.200 0.127 0.000 0.985 212 S CB 0.737 64.062 63.200 0.208 0.000 0.968 212 S HN 0.779 nan 8.310 nan 0.000 0.568 213 A N 1.648 124.558 122.820 0.148 0.000 2.167 213 A HA 0.299 4.620 4.320 0.002 0.000 0.208 213 A C 0.792 178.469 177.584 0.154 0.000 1.198 213 A CA -0.117 52.016 52.037 0.159 0.000 0.863 213 A CB -0.356 18.680 19.000 0.059 0.000 0.904 213 A HN 0.716 nan 8.150 nan 0.000 0.484 214 N N 1.514 120.272 118.700 0.096 0.000 2.452 214 N HA 0.033 4.774 4.740 0.002 0.000 0.266 214 N C 1.249 176.619 175.510 -0.234 0.000 1.175 214 N CA 0.987 54.013 53.050 -0.039 0.000 0.945 214 N CB 1.167 39.650 38.487 -0.007 0.000 1.063 214 N HN 0.339 nan 8.380 nan 0.000 0.472 215 T N 0.372 114.603 114.554 -0.538 0.000 2.915 215 T HA -0.162 4.189 4.350 0.002 0.000 0.269 215 T C 1.156 175.523 174.700 -0.556 0.000 1.071 215 T CA 1.039 62.530 62.100 -1.014 0.000 1.132 215 T CB -0.051 68.392 68.868 -0.708 0.000 0.878 215 T HN 0.704 nan 8.240 nan 0.000 0.479 216 E N 1.694 121.715 120.200 -0.298 0.000 2.474 216 E HA 0.334 4.684 4.350 0.002 0.000 0.195 216 E C 0.721 177.246 176.600 -0.126 0.000 1.039 216 E CA -0.111 56.159 56.400 -0.216 0.000 0.881 216 E CB -0.086 29.511 29.700 -0.173 0.000 0.970 216 E HN 0.591 nan 8.360 nan 0.000 0.486 217 A N 1.243 124.037 122.820 -0.043 0.000 2.313 217 A HA 0.282 4.603 4.320 0.002 0.000 0.261 217 A C 0.979 178.636 177.584 0.121 0.000 1.090 217 A CA -0.415 51.652 52.037 0.051 0.000 0.807 217 A CB 0.434 19.509 19.000 0.126 0.000 1.055 217 A HN 0.277 nan 8.150 nan 0.000 0.492 218 L N 0.624 121.940 121.223 0.155 0.000 2.141 218 L HA -0.045 4.296 4.340 0.002 0.000 0.209 218 L C 1.619 178.706 176.870 0.362 0.000 1.094 218 L CA 1.743 56.741 54.840 0.264 0.000 0.763 218 L CB -0.297 41.930 42.059 0.280 0.000 0.908 218 L HN 0.622 nan 8.230 nan 0.000 0.437 219 M N -0.959 118.816 119.600 0.291 0.000 2.628 219 M HA 0.040 4.521 4.480 0.002 0.000 0.232 219 M C -0.155 176.354 176.300 0.347 0.000 1.128 219 M CA -0.203 55.238 55.300 0.236 0.000 1.040 219 M CB -1.556 31.084 32.600 0.068 0.000 1.608 219 M HN 0.188 nan 8.290 nan 0.000 0.507 220 Y N 4.479 124.884 120.300 0.175 0.000 2.465 220 Y HA 0.141 4.691 4.550 0.001 0.000 0.331 220 Y C -1.286 174.627 175.900 0.022 0.000 1.102 220 Y CA -2.040 56.099 58.100 0.065 0.000 1.358 220 Y CB 0.571 39.034 38.460 0.005 0.000 1.213 220 Y HN 0.092 nan 8.280 nan 0.000 0.525 221 P HA -0.101 nan 4.420 nan 0.000 0.296 221 P C -0.875 176.096 177.300 -0.547 0.000 1.447 221 P CA 0.724 63.361 63.100 -0.771 0.000 0.750 221 P CB -0.185 30.910 31.700 -1.007 0.000 1.451 222 L N 0.108 121.149 121.223 -0.304 0.000 2.406 222 L HA 0.387 4.728 4.340 0.002 0.000 0.272 222 L C -0.597 176.317 176.870 0.073 0.000 0.980 222 L CA -1.326 53.475 54.840 -0.065 0.000 0.831 222 L CB 1.750 43.866 42.059 0.095 0.000 1.253 222 L HN -0.188 nan 8.230 nan 0.000 0.406 223 Y N 4.455 124.738 120.300 -0.027 0.000 2.537 223 Y HA 0.132 4.683 4.550 0.001 0.000 0.339 223 Y C 1.085 177.053 175.900 0.112 0.000 1.066 223 Y CA 0.266 58.382 58.100 0.027 0.000 1.357 223 Y CB 0.216 38.662 38.460 -0.023 0.000 1.175 223 Y HN 0.748 nan 8.280 nan 0.000 0.525 224 H N 3.421 122.117 119.070 -0.624 0.000 2.874 224 H HA 0.217 4.774 4.556 0.001 0.000 0.264 224 H C 0.462 175.438 175.328 -0.586 0.000 1.007 224 H CA 0.620 56.402 56.048 -0.443 0.000 1.207 224 H CB -0.089 29.569 29.762 -0.174 0.000 1.487 224 H HN 0.644 nan 8.280 nan 0.000 0.505 225 S N -0.191 114.650 115.700 -1.433 0.000 3.377 225 S HA -0.189 4.282 4.470 0.002 0.000 0.846 225 S C -0.591 173.537 174.600 -0.786 0.000 1.142 225 S CA 0.098 57.786 58.200 -0.852 0.000 1.051 225 S CB -1.110 61.837 63.200 -0.422 0.000 0.704 225 S HN 0.463 nan 8.310 nan 0.000 0.286 226 L N 3.988 125.041 121.223 -0.282 0.000 2.328 226 L HA 0.296 4.637 4.340 0.002 0.000 0.280 226 L C 1.173 178.016 176.870 -0.044 0.000 1.111 226 L CA 0.109 54.888 54.840 -0.101 0.000 0.909 226 L CB 0.477 42.595 42.059 0.097 0.000 1.277 226 L HN 0.860 nan 8.230 nan 0.000 0.433 227 T N 0.392 114.918 114.554 -0.046 0.000 3.333 227 T HA 0.066 4.417 4.350 0.002 0.000 0.240 227 T C 0.138 174.865 174.700 0.046 0.000 0.961 227 T CA -0.480 61.625 62.100 0.008 0.000 1.215 227 T CB -0.549 68.339 68.868 0.033 0.000 1.031 227 T HN 0.801 nan 8.240 nan 0.000 0.709 228 D N 2.613 123.038 120.400 0.041 0.000 7.320 228 D HA -0.179 4.462 4.640 0.002 0.000 0.246 228 D C 0.067 176.420 176.300 0.088 0.000 2.057 228 D CA 0.335 54.367 54.000 0.052 0.000 1.893 228 D CB -0.809 40.017 40.800 0.044 0.000 0.755 228 D HN 0.603 nan 8.370 nan 0.000 0.463 229 L N 1.787 123.056 121.223 0.078 0.000 2.416 229 L HA 0.120 4.461 4.340 0.002 0.000 0.216 229 L C 2.777 179.689 176.870 0.070 0.000 1.098 229 L CA 0.636 55.537 54.840 0.100 0.000 0.840 229 L CB -0.918 41.182 42.059 0.068 0.000 0.981 229 L HN 0.599 nan 8.230 nan 0.000 0.462 230 T N -1.376 113.204 114.554 0.043 0.000 2.946 230 T HA -0.223 4.128 4.350 0.002 0.000 0.271 230 T C 1.172 175.901 174.700 0.049 0.000 1.104 230 T CA 0.751 62.867 62.100 0.026 0.000 1.114 230 T CB -0.296 68.582 68.868 0.017 0.000 0.867 230 T HN 0.458 nan 8.240 nan 0.000 0.513 231 R N -0.036 120.514 120.500 0.084 0.000 2.352 231 R HA 0.496 4.837 4.340 0.002 0.000 0.304 231 R C -2.016 174.390 176.300 0.177 0.000 1.104 231 R CA -0.902 55.252 56.100 0.091 0.000 0.991 231 R CB 0.264 30.595 30.300 0.052 0.000 1.140 231 R HN 0.341 nan 8.270 nan 0.000 0.540 232 F N 4.775 124.752 119.950 0.044 0.000 2.539 232 F HA 0.543 5.071 4.527 0.001 0.000 0.328 232 F C -1.157 174.676 175.800 0.054 0.000 1.148 232 F CA -0.685 57.371 58.000 0.093 0.000 0.940 232 F CB 1.104 40.229 39.000 0.209 0.000 1.194 232 F HN 0.339 nan 8.300 nan 0.000 0.438 233 R N 5.819 125.907 120.500 -0.687 0.000 2.575 233 R HA 0.399 4.740 4.340 0.002 0.000 0.293 233 R C -1.518 174.329 176.300 -0.756 0.000 0.983 233 R CA -1.213 54.584 56.100 -0.505 0.000 0.887 233 R CB 2.135 32.299 30.300 -0.227 0.000 1.184 233 R HN 0.760 nan 8.270 nan 0.000 0.445 234 L N 2.269 123.196 121.223 -0.493 0.000 2.490 234 L HA 0.100 4.441 4.340 0.002 0.000 0.274 234 L C 0.644 177.372 176.870 -0.237 0.000 1.201 234 L CA 0.550 55.174 54.840 -0.361 0.000 0.869 234 L CB 0.701 42.607 42.059 -0.254 0.000 1.123 234 L HN 0.811 nan 8.230 nan 0.000 0.484 235 S N 3.096 118.693 115.700 -0.172 0.000 2.589 235 S HA 0.073 4.544 4.470 0.002 0.000 0.265 235 S C 0.841 175.421 174.600 -0.034 0.000 1.342 235 S CA 0.121 58.263 58.200 -0.096 0.000 1.005 235 S CB 0.919 64.086 63.200 -0.056 0.000 0.909 235 S HN 0.764 nan 8.310 nan 0.000 0.555 236 Q N 0.644 120.436 119.800 -0.014 0.000 2.124 236 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 236 Q C 1.544 177.588 176.000 0.073 0.000 0.977 236 Q CA 2.269 58.085 55.803 0.022 0.000 0.850 236 Q CB -0.644 28.107 28.738 0.020 0.000 0.901 236 Q HN 0.950 nan 8.270 nan 0.000 0.429 237 D N -0.239 120.219 120.400 0.096 0.000 2.097 237 D HA -0.177 4.464 4.640 0.002 0.000 0.195 237 D C 1.131 177.547 176.300 0.193 0.000 0.989 237 D CA 1.649 55.767 54.000 0.195 0.000 0.827 237 D CB -0.114 40.800 40.800 0.189 0.000 0.966 237 D HN 0.312 nan 8.370 nan 0.000 0.456 238 D N 0.107 120.600 120.400 0.155 0.000 2.104 238 D HA -0.160 4.481 4.640 0.002 0.000 0.194 238 D C 2.395 178.806 176.300 0.186 0.000 0.994 238 D CA 0.814 54.940 54.000 0.211 0.000 0.830 238 D CB -0.210 40.753 40.800 0.272 0.000 0.959 238 D HN 0.382 nan 8.370 nan 0.000 0.452 239 I N 1.667 122.313 120.570 0.127 0.000 2.091 239 I HA -0.306 3.865 4.170 0.002 0.000 0.239 239 I C 2.143 178.278 176.117 0.030 0.000 1.061 239 I CA 1.058 62.423 61.300 0.107 0.000 1.317 239 I CB -0.497 37.537 38.000 0.057 0.000 1.031 239 I HN -0.049 nan 8.210 nan 0.000 0.401 240 N N 1.289 119.994 118.700 0.008 0.000 2.094 240 N HA -0.150 4.591 4.740 0.002 0.000 0.191 240 N C 1.861 177.112 175.510 -0.432 0.000 1.023 240 N CA 1.723 54.759 53.050 -0.024 0.000 0.857 240 N CB -0.889 37.714 38.487 0.194 0.000 1.013 240 N HN 0.493 nan 8.380 nan 0.000 0.426 241 G N 1.144 109.437 108.800 -0.845 0.000 2.433 241 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 241 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 241 G C 1.637 176.136 174.900 -0.667 0.000 1.186 241 G CA 0.538 44.610 45.100 -1.713 0.000 0.779 241 G HN 0.287 nan 8.290 nan 0.000 0.543 242 I N 0.341 120.777 120.570 -0.223 0.000 2.315 242 I HA -0.071 4.099 4.170 0.002 0.000 0.248 242 I C 2.832 178.956 176.117 0.013 0.000 1.117 242 I CA 1.300 62.587 61.300 -0.021 0.000 1.404 242 I CB -0.105 38.046 38.000 0.252 0.000 1.071 242 I HN 0.216 nan 8.210 nan 0.000 0.419 243 Q N -0.537 119.263 119.800 0.000 0.000 2.224 243 Q HA -0.160 4.181 4.340 0.002 0.000 0.203 243 Q C 2.308 178.275 176.000 -0.054 0.000 0.970 243 Q CA 1.507 57.322 55.803 0.020 0.000 0.865 243 Q CB -0.193 28.569 28.738 0.040 0.000 0.922 243 Q HN 0.665 nan 8.270 nan 0.000 0.445 244 S N -0.190 115.427 115.700 -0.138 0.000 2.442 244 S HA -0.122 4.349 4.470 0.002 0.000 0.236 244 S C 1.671 176.182 174.600 -0.148 0.000 1.007 244 S CA 0.750 58.896 58.200 -0.090 0.000 0.965 244 S CB 0.023 63.206 63.200 -0.029 0.000 0.773 244 S HN 0.176 nan 8.310 nan 0.000 0.504 245 L N -0.579 120.478 121.223 -0.277 0.000 2.189 245 L HA 0.361 4.702 4.340 0.002 0.000 0.199 245 L C 1.623 178.034 176.870 -0.766 0.000 1.074 245 L CA 1.455 55.956 54.840 -0.566 0.000 0.783 245 L CB -0.644 40.947 42.059 -0.781 0.000 0.955 245 L HN 0.376 nan 8.230 nan 0.000 0.460 246 Y N -1.152 119.154 120.300 0.009 0.000 2.500 246 Y HA 0.556 5.107 4.550 0.001 0.000 0.246 246 Y C 1.287 177.196 175.900 0.015 0.000 1.146 246 Y CA 0.015 58.127 58.100 0.019 0.000 1.230 246 Y CB 0.204 38.678 38.460 0.024 0.000 1.214 246 Y HN 0.142 nan 8.280 nan 0.000 0.526 247 G N 1.546 110.401 108.800 0.092 0.000 2.760 247 G HA2 -0.192 3.769 3.960 0.002 0.000 0.246 247 G HA3 -0.192 3.769 3.960 0.002 0.000 0.246 247 G C -2.979 171.977 174.900 0.094 0.000 1.359 247 G CA -0.885 44.259 45.100 0.074 0.000 0.861 247 G HN 0.012 nan 8.290 nan 0.000 0.541 248 P HA 0.448 nan 4.420 nan 0.000 0.280 248 P C -2.596 174.736 177.300 0.053 0.000 1.272 248 P CA -1.405 61.732 63.100 0.063 0.000 0.819 248 P CB 1.088 32.816 31.700 0.046 0.000 1.122 249 P HA 0.255 nan 4.420 nan 0.000 0.272 249 P C -2.344 174.970 177.300 0.024 0.000 1.230 249 P CA -1.389 61.729 63.100 0.030 0.000 0.788 249 P CB -1.309 30.410 31.700 0.032 0.000 0.949 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.109 63.100 0.016 0.000 0.800 250 P CB 0.000 31.707 31.700 0.012 0.000 0.726