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 1c3i_1_A 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 QSLYGPPPDS 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 0.000 175.824 175.800 0.040 0.000 0.967 83 F CA 0.000 58.030 58.000 0.049 0.000 1.383 83 F CB 0.000 39.032 39.000 0.053 0.000 1.145 84 R N 0.296 121.027 120.500 0.385 0.000 2.707 84 R HA 0.719 5.058 4.340 -0.001 0.000 0.272 84 R C -1.249 175.189 176.300 0.231 0.000 1.011 84 R CA -0.637 55.632 56.100 0.282 0.000 0.893 84 R CB 2.499 32.939 30.300 0.233 0.000 1.233 84 R HN 0.973 nan 8.270 nan 0.000 0.464 85 T N -1.576 113.072 114.554 0.158 0.000 2.940 85 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 85 T C -0.105 174.553 174.700 -0.070 0.000 1.045 85 T CA -0.703 61.423 62.100 0.043 0.000 1.018 85 T CB 0.711 69.626 68.868 0.080 0.000 1.151 85 T HN 0.191 nan 8.240 nan 0.000 0.529 86 F N 1.753 121.693 119.950 -0.016 0.000 2.403 86 F HA 0.410 4.937 4.527 -0.001 0.000 0.320 86 F C -1.638 174.076 175.800 -0.144 0.000 1.176 86 F CA -2.087 55.822 58.000 -0.152 0.000 1.206 86 F CB 0.138 39.036 39.000 -0.171 0.000 1.235 86 F HN 0.374 nan 8.300 nan 0.000 0.565 87 P HA 0.126 nan 4.420 nan 0.000 0.267 87 P C 0.501 177.786 177.300 -0.025 0.000 1.205 87 P CA 0.548 63.624 63.100 -0.040 0.000 0.765 87 P CB 0.707 32.359 31.700 -0.080 0.000 0.828 88 G N 3.684 112.467 108.800 -0.028 0.000 2.179 88 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 88 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 88 G C 0.489 175.368 174.900 -0.035 0.000 0.977 88 G CA -0.078 45.001 45.100 -0.036 0.000 0.641 88 G HN 0.625 nan 8.290 nan 0.000 0.533 89 I N 0.250 120.812 120.570 -0.012 0.000 4.981 89 I HA -0.169 4.001 4.170 -0.001 0.000 0.126 89 I C -1.288 174.797 176.117 -0.054 0.000 1.245 89 I CA 0.529 61.822 61.300 -0.011 0.000 2.651 89 I CB -1.283 36.702 38.000 -0.025 0.000 2.094 89 I HN 0.281 nan 8.210 nan 0.000 0.323 90 P HA 0.262 nan 4.420 nan 0.000 0.271 90 P C -0.523 176.671 177.300 -0.177 0.000 1.216 90 P CA 0.133 63.140 63.100 -0.154 0.000 0.771 90 P CB 1.149 32.717 31.700 -0.219 0.000 0.864 91 K N 1.368 121.642 120.400 -0.211 0.000 2.556 91 K HA 0.406 4.726 4.320 -0.001 0.000 0.274 91 K C -1.226 175.302 176.600 -0.119 0.000 0.966 91 K CA -1.059 55.132 56.287 -0.161 0.000 0.865 91 K CB 0.749 33.117 32.500 -0.219 0.000 1.444 91 K HN 0.174 nan 8.250 nan 0.000 0.433 92 W N 1.634 123.079 121.300 0.243 0.000 2.210 92 W HA 0.210 4.869 4.660 -0.002 0.000 0.330 92 W C 1.386 178.000 176.519 0.158 0.000 1.334 92 W CA -0.309 57.130 57.345 0.156 0.000 1.227 92 W CB 0.539 30.053 29.460 0.091 0.000 1.178 92 W HN 0.468 nan 8.180 nan 0.000 0.560 93 R N 2.955 123.628 120.500 0.290 0.000 2.391 93 R HA 0.043 4.382 4.340 -0.001 0.000 0.249 93 R C -0.345 176.060 176.300 0.175 0.000 0.957 93 R CA 0.302 56.509 56.100 0.178 0.000 1.093 93 R CB -0.378 29.982 30.300 0.101 0.000 1.156 93 R HN 0.635 nan 8.270 nan 0.000 0.526 94 K N -2.279 118.249 120.400 0.213 0.000 2.512 94 K HA 0.229 4.548 4.320 -0.001 0.000 0.263 94 K C 0.293 176.926 176.600 0.055 0.000 0.966 94 K CA -0.638 55.718 56.287 0.116 0.000 0.851 94 K CB 1.330 33.885 32.500 0.092 0.000 1.395 94 K HN -0.151 nan 8.250 nan 0.000 0.440 95 T N -2.931 111.622 114.554 -0.003 0.000 3.051 95 T HA 0.007 4.356 4.350 -0.001 0.000 0.255 95 T C 0.223 174.800 174.700 -0.205 0.000 1.085 95 T CA 0.560 62.600 62.100 -0.100 0.000 1.109 95 T CB -0.352 68.492 68.868 -0.040 0.000 0.921 95 T HN 0.670 nan 8.240 nan 0.000 0.488 96 H N 0.988 119.928 119.070 -0.216 0.000 2.640 96 H HA 0.617 5.173 4.556 -0.001 0.000 0.297 96 H C -0.884 174.256 175.328 -0.314 0.000 1.073 96 H CA -0.976 54.919 56.048 -0.256 0.000 1.305 96 H CB 0.107 29.782 29.762 -0.146 0.000 1.404 96 H HN 0.240 nan 8.280 nan 0.000 0.459 97 L N 4.760 125.445 121.223 -0.898 0.000 2.329 97 L HA 0.395 4.734 4.340 -0.001 0.000 0.279 97 L C 0.212 176.813 176.870 -0.448 0.000 1.014 97 L CA -0.966 53.455 54.840 -0.698 0.000 0.814 97 L CB 1.944 43.514 42.059 -0.816 0.000 1.257 97 L HN 0.652 nan 8.230 nan 0.000 0.424 98 T N -1.000 113.401 114.554 -0.256 0.000 2.928 98 T HA 0.597 4.946 4.350 -0.001 0.000 0.284 98 T C -0.633 174.084 174.700 0.029 0.000 1.008 98 T CA -0.567 61.478 62.100 -0.091 0.000 1.057 98 T CB 1.359 70.172 68.868 -0.091 0.000 1.018 98 T HN 0.485 nan 8.240 nan 0.000 0.493 99 Y N -0.458 119.789 120.300 -0.087 0.000 2.576 99 Y HA 0.829 5.379 4.550 -0.001 0.000 0.346 99 Y C -0.564 175.256 175.900 -0.133 0.000 1.018 99 Y CA -1.631 56.409 58.100 -0.099 0.000 1.050 99 Y CB 1.890 40.285 38.460 -0.109 0.000 1.280 99 Y HN 0.914 nan 8.280 nan 0.000 0.474 100 R N 2.970 123.391 120.500 -0.132 0.000 2.522 100 R HA 0.527 4.867 4.340 -0.001 0.000 0.283 100 R C -2.144 174.110 176.300 -0.076 0.000 1.074 100 R CA -0.689 55.272 56.100 -0.232 0.000 0.925 100 R CB 1.505 31.702 30.300 -0.173 0.000 1.205 100 R HN 0.970 nan 8.270 nan 0.000 0.436 101 I N 5.715 126.223 120.570 -0.103 0.000 2.256 101 I HA 0.093 4.262 4.170 -0.001 0.000 0.294 101 I C 1.299 177.359 176.117 -0.095 0.000 1.127 101 I CA -0.340 60.890 61.300 -0.116 0.000 1.247 101 I CB 1.517 39.412 38.000 -0.176 0.000 1.460 101 I HN 0.514 nan 8.210 nan 0.000 0.511 102 V N 5.280 125.165 119.914 -0.049 0.000 2.490 102 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 102 V C 0.669 176.795 176.094 0.053 0.000 1.061 102 V CA 1.547 63.857 62.300 0.017 0.000 1.064 102 V CB -1.192 30.647 31.823 0.027 0.000 0.670 102 V HN 1.000 nan 8.190 nan 0.000 0.461 103 N N -2.475 116.228 118.700 0.006 0.000 3.039 103 N HA 0.360 5.100 4.740 -0.001 0.000 0.257 103 N C -1.539 173.974 175.510 0.004 0.000 1.497 103 N CA -0.919 52.203 53.050 0.120 0.000 0.861 103 N CB 1.139 39.723 38.487 0.161 0.000 1.479 103 N HN -0.011 nan 8.380 nan 0.000 0.547 104 Y N -1.309 119.060 120.300 0.114 0.000 2.462 104 Y HA 0.574 5.123 4.550 -0.002 0.000 0.346 104 Y C 0.464 176.179 175.900 -0.309 0.000 0.976 104 Y CA -0.799 57.274 58.100 -0.045 0.000 1.044 104 Y CB 2.427 40.870 38.460 -0.028 0.000 1.230 104 Y HN 0.668 nan 8.280 nan 0.000 0.455 105 T N 2.802 116.947 114.554 -0.682 0.000 2.910 105 T HA 0.236 4.585 4.350 -0.001 0.000 0.293 105 T C -1.839 172.712 174.700 -0.248 0.000 1.015 105 T CA -1.872 59.825 62.100 -0.671 0.000 1.094 105 T CB 0.935 69.148 68.868 -1.092 0.000 0.968 105 T HN 0.439 nan 8.240 nan 0.000 0.521 106 P HA 0.002 nan 4.420 nan 0.000 0.220 106 P C 0.777 178.047 177.300 -0.050 0.000 1.148 106 P CA 0.622 63.684 63.100 -0.063 0.000 0.803 106 P CB 0.138 31.818 31.700 -0.034 0.000 0.782 107 D N -0.859 119.511 120.400 -0.050 0.000 2.218 107 D HA -0.048 4.591 4.640 -0.001 0.000 0.204 107 D C 0.814 177.117 176.300 0.004 0.000 0.976 107 D CA 1.055 55.053 54.000 -0.004 0.000 0.853 107 D CB -0.098 40.735 40.800 0.055 0.000 0.939 107 D HN 0.242 nan 8.370 nan 0.000 0.481 108 L N -0.357 120.857 121.223 -0.014 0.000 2.376 108 L HA 0.398 4.737 4.340 -0.001 0.000 0.258 108 L C -2.455 174.416 176.870 0.001 0.000 1.013 108 L CA -2.284 52.560 54.840 0.008 0.000 0.822 108 L CB 2.357 44.436 42.059 0.033 0.000 1.388 108 L HN -0.326 nan 8.230 nan 0.000 0.413 109 P HA 0.127 nan 4.420 nan 0.000 0.269 109 P C -0.164 177.144 177.300 0.014 0.000 1.209 109 P CA -0.301 62.795 63.100 -0.006 0.000 0.776 109 P CB 0.570 32.267 31.700 -0.004 0.000 0.876 110 K N 1.150 121.526 120.400 -0.040 0.000 2.152 110 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 110 K C 0.912 177.560 176.600 0.080 0.000 1.048 110 K CA 1.434 57.696 56.287 -0.042 0.000 0.933 110 K CB -0.261 31.927 32.500 -0.521 0.000 0.721 110 K HN 0.458 nan 8.250 nan 0.000 0.447 111 D N 0.773 121.192 120.400 0.032 0.000 2.219 111 D HA -0.079 4.560 4.640 -0.001 0.000 0.205 111 D C 1.782 178.125 176.300 0.071 0.000 0.970 111 D CA 0.930 54.964 54.000 0.056 0.000 0.851 111 D CB -0.034 40.781 40.800 0.024 0.000 0.943 111 D HN 0.207 nan 8.370 nan 0.000 0.488 112 A N 0.436 123.294 122.820 0.064 0.000 1.968 112 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 112 A C 2.436 180.067 177.584 0.077 0.000 1.169 112 A CA 0.742 52.814 52.037 0.059 0.000 0.638 112 A CB -0.399 18.630 19.000 0.049 0.000 0.812 112 A HN 0.127 nan 8.150 nan 0.000 0.446 113 V N 0.488 120.474 119.914 0.121 0.000 2.283 113 V HA -0.201 3.919 4.120 -0.001 0.000 0.243 113 V C 2.172 178.326 176.094 0.100 0.000 1.039 113 V CA 2.184 64.555 62.300 0.117 0.000 1.016 113 V CB -0.813 31.138 31.823 0.213 0.000 0.650 113 V HN 0.455 nan 8.190 nan 0.000 0.449 114 D N 0.189 120.699 120.400 0.183 0.000 2.104 114 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 114 D C 2.463 178.818 176.300 0.091 0.000 0.994 114 D CA 1.818 55.917 54.000 0.166 0.000 0.830 114 D CB -0.417 40.511 40.800 0.213 0.000 0.959 114 D HN 0.313 nan 8.370 nan 0.000 0.452 115 S N 0.074 115.818 115.700 0.073 0.000 2.351 115 S HA -0.206 4.263 4.470 -0.001 0.000 0.220 115 S C 2.081 176.696 174.600 0.026 0.000 1.035 115 S CA 1.506 59.729 58.200 0.038 0.000 1.031 115 S CB -0.427 62.786 63.200 0.023 0.000 0.928 115 S HN 0.388 nan 8.310 nan 0.000 0.433 116 A N 0.794 123.638 122.820 0.040 0.000 1.908 116 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 116 A C 2.335 179.960 177.584 0.070 0.000 1.181 116 A CA 1.707 53.800 52.037 0.093 0.000 0.627 116 A CB -0.938 18.113 19.000 0.085 0.000 0.818 116 A HN 0.364 nan 8.150 nan 0.000 0.445 117 V N 0.013 119.905 119.914 -0.036 0.000 2.343 117 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 117 V C 2.399 178.386 176.094 -0.179 0.000 1.051 117 V CA 2.345 64.567 62.300 -0.130 0.000 1.036 117 V CB -0.833 30.903 31.823 -0.145 0.000 0.654 117 V HN 0.663 nan 8.190 nan 0.000 0.451 118 E N -0.174 119.961 120.200 -0.109 0.000 2.106 118 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 118 E C 2.281 178.840 176.600 -0.069 0.000 0.984 118 E CA 1.017 57.340 56.400 -0.129 0.000 0.806 118 E CB -0.128 29.561 29.700 -0.019 0.000 0.750 118 E HN 0.553 nan 8.360 nan 0.000 0.458 119 K N 0.392 120.806 120.400 0.022 0.000 2.155 119 K HA -0.028 4.291 4.320 -0.001 0.000 0.203 119 K C 2.167 178.951 176.600 0.306 0.000 1.052 119 K CA 0.861 57.206 56.287 0.097 0.000 0.948 119 K CB -0.008 32.456 32.500 -0.060 0.000 0.728 119 K HN 0.043 nan 8.250 nan 0.000 0.448 120 A N 1.697 124.658 122.820 0.236 0.000 1.898 120 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 120 A C 2.147 179.718 177.584 -0.022 0.000 1.181 120 A CA 1.054 53.107 52.037 0.027 0.000 0.620 120 A CB -0.578 18.365 19.000 -0.094 0.000 0.819 120 A HN 0.124 nan 8.150 nan 0.000 0.442 121 L N -0.757 120.355 121.223 -0.184 0.000 2.046 121 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 121 L C 2.529 179.320 176.870 -0.131 0.000 1.077 121 L CA 1.236 55.829 54.840 -0.412 0.000 0.747 121 L CB -0.464 41.041 42.059 -0.924 0.000 0.896 121 L HN 0.210 nan 8.230 nan 0.000 0.432 122 K N 0.056 120.430 120.400 -0.045 0.000 2.097 122 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 122 K C 2.125 178.756 176.600 0.052 0.000 1.049 122 K CA 0.914 57.228 56.287 0.045 0.000 0.933 122 K CB -0.595 31.929 32.500 0.040 0.000 0.717 122 K HN 0.130 nan 8.250 nan 0.000 0.442 123 V N -0.143 119.767 119.914 -0.005 0.000 2.278 123 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 123 V C 1.964 177.922 176.094 -0.227 0.000 1.062 123 V CA 2.086 64.293 62.300 -0.155 0.000 1.038 123 V CB -0.476 31.150 31.823 -0.328 0.000 0.646 123 V HN 0.392 nan 8.190 nan 0.000 0.447 124 W N -0.346 121.003 121.300 0.083 0.000 2.494 124 W HA 0.021 4.680 4.660 -0.001 0.000 0.286 124 W C 2.483 179.072 176.519 0.117 0.000 1.218 124 W CA 0.727 58.126 57.345 0.091 0.000 1.313 124 W CB -0.164 29.348 29.460 0.086 0.000 1.105 124 W HN 0.253 nan 8.180 nan 0.000 0.561 125 E N 1.401 121.831 120.200 0.385 0.000 2.150 125 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 125 E C 1.600 178.297 176.600 0.163 0.000 0.985 125 E CA 1.340 57.914 56.400 0.291 0.000 0.814 125 E CB -0.167 29.757 29.700 0.372 0.000 0.752 125 E HN 0.329 nan 8.360 nan 0.000 0.466 126 E N -0.101 120.175 120.200 0.128 0.000 2.265 126 E HA -0.135 4.214 4.350 -0.001 0.000 0.196 126 E C 1.551 178.192 176.600 0.070 0.000 0.996 126 E CA 1.299 57.745 56.400 0.078 0.000 0.832 126 E CB 0.351 30.078 29.700 0.044 0.000 0.756 126 E HN 0.357 nan 8.360 nan 0.000 0.491 127 V N -2.395 117.575 119.914 0.094 0.000 3.159 127 V HA 0.254 4.373 4.120 -0.001 0.000 0.333 127 V C 0.175 176.339 176.094 0.117 0.000 1.424 127 V CA 0.064 62.417 62.300 0.090 0.000 1.125 127 V CB 0.127 31.997 31.823 0.079 0.000 1.075 127 V HN 0.086 nan 8.190 nan 0.000 0.482 128 T N -3.660 110.965 114.554 0.118 0.000 2.812 128 T HA 0.625 4.974 4.350 -0.001 0.000 0.294 128 T C -2.876 171.860 174.700 0.059 0.000 1.159 128 T CA -1.218 60.946 62.100 0.107 0.000 1.008 128 T CB 1.722 70.659 68.868 0.115 0.000 1.289 128 T HN -0.016 nan 8.240 nan 0.000 0.514 129 P HA 0.299 nan 4.420 nan 0.000 0.249 129 P C 0.075 177.341 177.300 -0.056 0.000 1.229 129 P CA -0.143 62.964 63.100 0.012 0.000 0.788 129 P CB -0.165 31.555 31.700 0.033 0.000 1.072 130 L N 0.293 121.437 121.223 -0.131 0.000 2.426 130 L HA 0.248 4.587 4.340 -0.001 0.000 0.271 130 L C 0.920 177.583 176.870 -0.345 0.000 1.169 130 L CA 0.254 54.895 54.840 -0.330 0.000 0.836 130 L CB 0.155 41.908 42.059 -0.510 0.000 1.112 130 L HN 0.015 nan 8.230 nan 0.000 0.465 131 T N -1.175 113.080 114.554 -0.499 0.000 2.906 131 T HA 0.729 5.078 4.350 -0.001 0.000 0.295 131 T C -0.742 173.528 174.700 -0.716 0.000 1.061 131 T CA -0.721 61.202 62.100 -0.295 0.000 1.000 131 T CB 1.708 70.632 68.868 0.092 0.000 1.103 131 T HN 0.172 nan 8.240 nan 0.000 0.486 132 F N 0.780 120.669 119.950 -0.101 0.000 2.588 132 F HA 0.769 5.295 4.527 -0.001 0.000 0.314 132 F C 0.397 176.222 175.800 0.042 0.000 1.069 132 F CA -0.598 57.288 58.000 -0.189 0.000 0.931 132 F CB 2.660 41.614 39.000 -0.076 0.000 1.260 132 F HN 0.959 nan 8.300 nan 0.000 0.465 133 S N 1.407 117.248 115.700 0.234 0.000 2.541 133 S HA 0.682 5.152 4.470 -0.001 0.000 0.271 133 S C -1.272 173.307 174.600 -0.035 0.000 1.133 133 S CA -1.061 57.286 58.200 0.245 0.000 0.876 133 S CB 2.235 65.655 63.200 0.366 0.000 1.105 133 S HN 0.778 nan 8.310 nan 0.000 0.470 134 R N 1.394 121.739 120.500 -0.258 0.000 2.404 134 R HA 0.736 5.075 4.340 -0.001 0.000 0.291 134 R C -1.121 174.876 176.300 -0.504 0.000 1.025 134 R CA -0.645 54.989 56.100 -0.777 0.000 0.991 134 R CB 0.608 30.477 30.300 -0.719 0.000 1.053 134 R HN 0.776 nan 8.270 nan 0.000 0.479 135 L N 3.679 124.538 121.223 -0.608 0.000 2.341 135 L HA 0.400 4.739 4.340 -0.001 0.000 0.267 135 L C -0.650 175.893 176.870 -0.545 0.000 1.009 135 L CA -0.717 53.905 54.840 -0.364 0.000 0.819 135 L CB 1.957 43.905 42.059 -0.184 0.000 1.323 135 L HN 0.804 nan 8.230 nan 0.000 0.425 136 Y N -0.443 119.824 120.300 -0.055 0.000 2.527 136 Y HA 0.205 4.754 4.550 -0.002 0.000 0.247 136 Y C 0.294 176.191 175.900 -0.004 0.000 1.138 136 Y CA -0.496 57.592 58.100 -0.021 0.000 1.228 136 Y CB 0.842 39.298 38.460 -0.007 0.000 1.252 136 Y HN 0.569 nan 8.280 nan 0.000 0.531 137 E N -1.396 118.856 120.200 0.087 0.000 2.423 137 E HA 0.578 4.928 4.350 -0.001 0.000 0.280 137 E C -0.034 176.580 176.600 0.024 0.000 1.030 137 E CA -0.853 55.583 56.400 0.060 0.000 0.812 137 E CB 1.718 31.459 29.700 0.068 0.000 1.313 137 E HN 0.089 nan 8.360 nan 0.000 0.456 138 G N 0.925 109.737 108.800 0.021 0.000 2.855 138 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.352 138 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.352 138 G C -0.709 174.193 174.900 0.003 0.000 1.415 138 G CA 0.126 45.233 45.100 0.012 0.000 0.871 138 G HN 0.774 nan 8.290 nan 0.000 0.543 139 E N 0.245 120.448 120.200 0.005 0.000 2.105 139 E HA 0.622 4.972 4.350 -0.001 0.000 0.285 139 E C 0.667 177.265 176.600 -0.002 0.000 1.055 139 E CA 0.546 56.950 56.400 0.007 0.000 0.843 139 E CB 0.427 30.136 29.700 0.015 0.000 1.067 139 E HN 1.197 nan 8.360 nan 0.000 0.398 140 A N 4.139 126.950 122.820 -0.014 0.000 2.279 140 A HA 0.248 4.567 4.320 -0.001 0.000 0.303 140 A C 0.660 178.240 177.584 -0.007 0.000 1.108 140 A CA -0.441 51.576 52.037 -0.033 0.000 0.830 140 A CB 0.522 19.483 19.000 -0.065 0.000 1.106 140 A HN 0.793 nan 8.150 nan 0.000 0.493 141 D N 0.281 120.650 120.400 -0.052 0.000 2.092 141 D HA -0.113 4.526 4.640 -0.001 0.000 0.193 141 D C 0.343 176.671 176.300 0.047 0.000 0.994 141 D CA 1.729 55.692 54.000 -0.062 0.000 0.828 141 D CB -0.111 40.400 40.800 -0.483 0.000 0.963 141 D HN 0.525 nan 8.370 nan 0.000 0.450 142 I N 2.016 122.591 120.570 0.009 0.000 2.310 142 I HA 0.097 4.266 4.170 -0.001 0.000 0.287 142 I C -0.034 176.138 176.117 0.091 0.000 1.073 142 I CA -0.308 61.042 61.300 0.083 0.000 1.216 142 I CB 0.770 38.810 38.000 0.067 0.000 1.415 142 I HN -0.236 nan 8.210 nan 0.000 0.480 143 M N 6.893 126.550 119.600 0.095 0.000 2.105 143 M HA 0.441 4.920 4.480 -0.001 0.000 0.350 143 M C -0.243 176.132 176.300 0.125 0.000 1.308 143 M CA -0.142 55.211 55.300 0.089 0.000 1.108 143 M CB 1.064 33.717 32.600 0.087 0.000 1.622 143 M HN 0.391 nan 8.290 nan 0.000 0.468 144 I N 3.056 123.679 120.570 0.089 0.000 2.359 144 I HA 0.423 4.592 4.170 -0.001 0.000 0.294 144 I C 0.297 176.421 176.117 0.010 0.000 0.987 144 I CA -0.284 61.066 61.300 0.083 0.000 1.225 144 I CB 1.554 39.565 38.000 0.018 0.000 1.366 144 I HN 0.744 nan 8.210 nan 0.000 0.466 145 S N 5.162 120.876 115.700 0.024 0.000 2.596 145 S HA 0.665 5.134 4.470 -0.001 0.000 0.270 145 S C -1.105 173.364 174.600 -0.219 0.000 1.155 145 S CA -0.841 57.313 58.200 -0.077 0.000 0.827 145 S CB 1.677 64.871 63.200 -0.009 0.000 1.130 145 S HN 0.287 nan 8.310 nan 0.000 0.467 146 F N 0.889 120.856 119.950 0.028 0.000 2.422 146 F HA 0.868 5.395 4.527 -0.001 0.000 0.333 146 F C 0.713 176.531 175.800 0.030 0.000 1.095 146 F CA 0.085 58.108 58.000 0.038 0.000 1.038 146 F CB 2.025 41.016 39.000 -0.015 0.000 1.156 146 F HN 1.093 nan 8.300 nan 0.000 0.483 147 A N 1.381 124.332 122.820 0.218 0.000 2.609 147 A HA 0.825 5.144 4.320 -0.001 0.000 0.291 147 A C -1.566 176.147 177.584 0.215 0.000 1.096 147 A CA -0.749 51.360 52.037 0.121 0.000 0.684 147 A CB 1.641 20.512 19.000 -0.214 0.000 1.282 147 A HN 1.025 nan 8.150 nan 0.000 0.412 148 V N -0.490 119.553 119.914 0.215 0.000 2.656 148 V HA 0.879 4.998 4.120 -0.001 0.000 0.307 148 V C 0.499 176.765 176.094 0.286 0.000 1.051 148 V CA -0.716 61.730 62.300 0.244 0.000 0.893 148 V CB 1.409 33.327 31.823 0.158 0.000 0.999 148 V HN 1.361 nan 8.190 nan 0.000 0.426 149 R N 0.985 121.682 120.500 0.328 0.000 3.835 149 R HA -0.196 4.143 4.340 -0.001 0.000 0.455 149 R C 0.392 176.877 176.300 0.307 0.000 0.241 149 R CA 1.546 57.810 56.100 0.275 0.000 1.439 149 R CB -1.374 29.030 30.300 0.173 0.000 0.987 149 R HN 1.000 nan 8.270 nan 0.000 0.570 150 E N 3.364 123.678 120.200 0.190 0.000 2.290 150 E HA 0.056 4.405 4.350 -0.001 0.000 0.277 150 E C 0.594 177.286 176.600 0.154 0.000 1.035 150 E CA 0.320 56.787 56.400 0.111 0.000 0.873 150 E CB 0.238 29.957 29.700 0.031 0.000 1.029 150 E HN 0.589 nan 8.360 nan 0.000 0.419 151 H N 2.308 121.377 119.070 -0.002 0.000 2.885 151 H HA 0.294 4.849 4.556 -0.001 0.000 0.254 151 H C 0.752 176.051 175.328 -0.048 0.000 1.185 151 H CA 0.189 56.228 56.048 -0.014 0.000 1.029 151 H CB 0.414 30.172 29.762 -0.008 0.000 1.743 151 H HN 0.623 nan 8.280 nan 0.000 0.632 152 G N 1.617 110.301 108.800 -0.193 0.000 2.138 152 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.193 152 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.193 152 G C -0.624 174.123 174.900 -0.256 0.000 0.998 152 G CA 0.120 45.108 45.100 -0.186 0.000 0.668 152 G HN 0.766 nan 8.290 nan 0.000 0.516 153 D N -1.634 118.546 120.400 -0.367 0.000 2.652 153 D HA 0.637 5.276 4.640 -0.001 0.000 0.285 153 D C 0.315 176.409 176.300 -0.344 0.000 1.173 153 D CA -1.446 52.394 54.000 -0.267 0.000 0.981 153 D CB -0.079 40.755 40.800 0.056 0.000 1.440 153 D HN -0.126 nan 8.370 nan 0.000 0.485 154 F N -1.286 118.675 119.950 0.020 0.000 2.811 154 F HA 0.228 4.755 4.527 -0.001 0.000 0.301 154 F C -0.006 175.520 175.800 -0.456 0.000 1.151 154 F CA 0.059 57.944 58.000 -0.193 0.000 1.412 154 F CB -0.127 38.735 39.000 -0.230 0.000 1.113 154 F HN 0.194 nan 8.300 nan 0.000 0.579 155 Y N 0.990 121.303 120.300 0.022 0.000 2.748 155 Y HA 0.329 4.878 4.550 -0.002 0.000 0.359 155 Y C -2.254 173.672 175.900 0.044 0.000 1.030 155 Y CA -3.387 54.735 58.100 0.036 0.000 1.169 155 Y CB -0.095 38.329 38.460 -0.060 0.000 1.127 155 Y HN -0.158 nan 8.280 nan 0.000 0.644 156 P HA -0.064 nan 4.420 nan 0.000 0.267 156 P C -0.086 177.327 177.300 0.189 0.000 1.200 156 P CA 0.431 63.597 63.100 0.110 0.000 0.772 156 P CB 0.882 32.641 31.700 0.097 0.000 0.855 157 F N 1.235 121.383 119.950 0.330 0.000 2.403 157 F HA 0.063 4.590 4.527 -0.001 0.000 0.320 157 F C 1.707 177.593 175.800 0.143 0.000 1.176 157 F CA -0.130 57.983 58.000 0.190 0.000 1.206 157 F CB 0.566 39.624 39.000 0.097 0.000 1.235 157 F HN 0.332 nan 8.300 nan 0.000 0.565 158 D N 0.152 120.765 120.400 0.355 0.000 2.593 158 D HA 0.346 4.985 4.640 -0.001 0.000 0.241 158 D C 0.454 176.831 176.300 0.128 0.000 1.257 158 D CA 0.104 54.225 54.000 0.202 0.000 0.828 158 D CB 0.084 40.993 40.800 0.182 0.000 1.049 158 D HN 0.766 nan 8.370 nan 0.000 0.490 159 G N 1.011 109.881 108.800 0.116 0.000 2.782 159 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.228 159 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.228 159 G C -2.710 172.196 174.900 0.010 0.000 1.372 159 G CA -0.805 44.330 45.100 0.057 0.000 0.862 159 G HN 0.248 nan 8.290 nan 0.000 0.547 160 P HA 0.420 nan 4.420 nan 0.000 0.267 160 P C 1.113 178.380 177.300 -0.056 0.000 1.200 160 P CA 1.853 64.918 63.100 -0.057 0.000 0.772 160 P CB 0.326 31.995 31.700 -0.052 0.000 0.855 161 G N 2.120 110.862 108.800 -0.097 0.000 2.740 161 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.250 161 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.250 161 G C 0.320 175.190 174.900 -0.050 0.000 1.358 161 G CA 0.207 45.256 45.100 -0.085 0.000 0.897 161 G HN 0.675 nan 8.290 nan 0.000 0.567 162 N N -2.627 116.052 118.700 -0.034 0.000 2.065 162 N HA -0.259 4.480 4.740 -0.001 0.000 0.169 162 N C 0.824 176.343 175.510 0.015 0.000 0.608 162 N CA 1.851 54.901 53.050 -0.000 0.000 1.363 162 N CB -1.408 37.096 38.487 0.028 0.000 1.390 162 N HN 1.514 nan 8.380 nan 0.000 0.417 163 V N 3.099 123.055 119.914 0.069 0.000 2.446 163 V HA 0.060 4.180 4.120 -0.001 0.000 0.276 163 V C 1.672 177.784 176.094 0.030 0.000 1.030 163 V CA 0.338 62.712 62.300 0.123 0.000 1.033 163 V CB 0.348 32.335 31.823 0.272 0.000 0.993 163 V HN 0.310 nan 8.190 nan 0.000 0.477 164 L N 4.157 125.395 121.223 0.026 0.000 2.416 164 L HA 0.571 4.910 4.340 -0.001 0.000 0.216 164 L C 0.862 177.772 176.870 0.066 0.000 1.098 164 L CA 0.853 55.685 54.840 -0.014 0.000 0.840 164 L CB -0.065 41.986 42.059 -0.013 0.000 0.981 164 L HN 0.779 nan 8.230 nan 0.000 0.462 165 A N -0.785 122.084 122.820 0.081 0.000 2.522 165 A HA 0.571 4.890 4.320 -0.001 0.000 0.291 165 A C -1.564 176.143 177.584 0.206 0.000 1.039 165 A CA -0.624 51.423 52.037 0.016 0.000 0.643 165 A CB 0.772 19.676 19.000 -0.161 0.000 1.310 165 A HN 0.323 nan 8.150 nan 0.000 0.436 166 H N -1.105 118.050 119.070 0.141 0.000 3.046 166 H HA 0.869 5.424 4.556 -0.001 0.000 0.361 166 H C -0.771 174.453 175.328 -0.174 0.000 1.235 166 H CA -0.648 55.405 56.048 0.009 0.000 1.146 166 H CB 1.710 31.457 29.762 -0.025 0.000 1.859 166 H HN 1.777 nan 8.280 nan 0.000 0.548 167 A N 1.740 124.530 122.820 -0.051 0.000 2.572 167 A HA 0.559 4.878 4.320 -0.001 0.000 0.295 167 A C -2.128 175.282 177.584 -0.291 0.000 1.072 167 A CA -0.775 51.204 52.037 -0.097 0.000 0.691 167 A CB 1.614 20.627 19.000 0.021 0.000 1.291 167 A HN 0.531 nan 8.150 nan 0.000 0.404 168 Y N 0.667 120.831 120.300 -0.226 0.000 2.387 168 Y HA 0.591 5.140 4.550 -0.001 0.000 0.330 168 Y C 1.030 176.729 175.900 -0.334 0.000 1.133 168 Y CA 0.289 58.199 58.100 -0.317 0.000 1.152 168 Y CB 1.590 39.880 38.460 -0.284 0.000 1.215 168 Y HN 0.941 nan 8.280 nan 0.000 0.466 169 A N 3.696 126.228 122.820 -0.479 0.000 2.366 169 A HA 0.390 4.709 4.320 -0.001 0.000 0.250 169 A C -2.490 174.843 177.584 -0.418 0.000 1.099 169 A CA -1.459 50.193 52.037 -0.642 0.000 0.794 169 A CB -0.569 17.628 19.000 -1.338 0.000 1.056 169 A HN 0.523 nan 8.150 nan 0.000 0.499 170 P HA 0.359 nan 4.420 nan 0.000 0.265 170 P C 0.431 177.242 177.300 -0.816 0.000 1.187 170 P CA 1.555 64.069 63.100 -0.977 0.000 0.766 170 P CB 0.498 31.481 31.700 -1.195 0.000 0.820 171 G N 2.569 110.805 108.800 -0.941 0.000 2.343 171 G HA2 0.284 4.243 3.960 -0.001 0.000 0.289 171 G HA3 0.284 4.243 3.960 -0.001 0.000 0.289 171 G C -3.371 171.398 174.900 -0.218 0.000 1.295 171 G CA -0.784 44.033 45.100 -0.472 0.000 0.869 171 G HN 0.319 nan 8.290 nan 0.000 0.522 172 P HA 0.556 nan 4.420 nan 0.000 0.278 172 P C 1.079 178.365 177.300 -0.024 0.000 1.258 172 P CA 1.276 64.376 63.100 -0.001 0.000 0.811 172 P CB 1.269 32.960 31.700 -0.015 0.000 1.063 173 G N 1.311 110.113 108.800 0.003 0.000 2.556 173 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.283 173 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.283 173 G C 0.957 175.820 174.900 -0.062 0.000 1.177 173 G CA 0.282 45.364 45.100 -0.031 0.000 0.978 173 G HN 0.537 nan 8.290 nan 0.000 0.554 174 I N 2.092 122.568 120.570 -0.157 0.000 2.454 174 I HA -0.063 4.106 4.170 -0.001 0.000 0.254 174 I C 1.046 176.937 176.117 -0.377 0.000 1.156 174 I CA 0.568 61.680 61.300 -0.313 0.000 1.433 174 I CB -0.392 37.300 38.000 -0.514 0.000 1.082 174 I HN 0.406 nan 8.210 nan 0.000 0.432 175 N N 1.500 120.050 118.700 -0.249 0.000 2.356 175 N HA -0.025 4.715 4.740 -0.001 0.000 0.252 175 N C 1.006 176.515 175.510 -0.001 0.000 1.241 175 N CA 1.432 54.390 53.050 -0.152 0.000 0.861 175 N CB 0.748 39.124 38.487 -0.184 0.000 1.075 175 N HN 0.513 nan 8.380 nan 0.000 0.461 176 G N 1.593 110.436 108.800 0.072 0.000 2.253 176 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.251 176 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.251 176 G C -0.171 174.851 174.900 0.204 0.000 0.998 176 G CA 0.154 45.417 45.100 0.272 0.000 0.621 176 G HN 0.603 nan 8.290 nan 0.000 0.524 177 D N 0.993 121.464 120.400 0.117 0.000 2.357 177 D HA 0.633 5.272 4.640 -0.001 0.000 0.242 177 D C 0.517 176.859 176.300 0.071 0.000 1.153 177 D CA 1.034 55.092 54.000 0.095 0.000 0.918 177 D CB 1.351 42.189 40.800 0.064 0.000 1.181 177 D HN 1.012 nan 8.370 nan 0.000 0.435 178 A N 1.281 124.139 122.820 0.064 0.000 2.398 178 A HA 0.540 4.859 4.320 -0.001 0.000 0.301 178 A C -1.207 176.408 177.584 0.052 0.000 1.041 178 A CA -0.670 51.333 52.037 -0.058 0.000 0.711 178 A CB 0.929 19.865 19.000 -0.107 0.000 1.240 178 A HN 0.672 nan 8.150 nan 0.000 0.420 179 H N 0.275 119.281 119.070 -0.107 0.000 2.569 179 H HA 0.648 5.203 4.556 -0.002 0.000 0.357 179 H C -1.612 173.543 175.328 -0.288 0.000 1.153 179 H CA -0.571 55.455 56.048 -0.038 0.000 1.193 179 H CB 2.034 31.903 29.762 0.178 0.000 1.602 179 H HN 0.562 nan 8.280 nan 0.000 0.523 180 F N 0.696 120.620 119.950 -0.043 0.000 2.529 180 F HA 0.103 4.629 4.527 -0.002 0.000 0.320 180 F C 0.022 175.670 175.800 -0.254 0.000 1.118 180 F CA -1.001 56.840 58.000 -0.266 0.000 0.915 180 F CB 1.568 40.093 39.000 -0.791 0.000 1.161 180 F HN 0.497 nan 8.300 nan 0.000 0.445 181 D N 2.361 122.509 120.400 -0.420 0.000 2.358 181 D HA -0.008 4.631 4.640 -0.001 0.000 0.258 181 D C 0.448 176.862 176.300 0.190 0.000 1.223 181 D CA 0.424 54.030 54.000 -0.658 0.000 0.886 181 D CB 0.682 40.917 40.800 -0.941 0.000 1.120 181 D HN 0.454 nan 8.370 nan 0.000 0.482 182 D N 2.405 122.946 120.400 0.235 0.000 2.336 182 D HA -0.046 4.594 4.640 -0.001 0.000 0.229 182 D C 0.336 176.701 176.300 0.110 0.000 1.061 182 D CA 0.107 54.303 54.000 0.327 0.000 0.875 182 D CB 0.354 41.318 40.800 0.273 0.000 0.904 182 D HN 0.412 nan 8.370 nan 0.000 0.525 183 D N 0.210 120.622 120.400 0.019 0.000 2.349 183 D HA -0.022 4.617 4.640 -0.001 0.000 0.215 183 D C 0.466 176.692 176.300 -0.123 0.000 1.016 183 D CA 0.401 54.383 54.000 -0.029 0.000 0.870 183 D CB 0.551 41.346 40.800 -0.008 0.000 0.917 183 D HN 0.256 nan 8.370 nan 0.000 0.524 184 E N 0.366 120.427 120.200 -0.232 0.000 2.280 184 E HA 0.206 4.555 4.350 -0.001 0.000 0.264 184 E C -0.023 176.278 176.600 -0.499 0.000 1.064 184 E CA -0.511 55.600 56.400 -0.482 0.000 0.900 184 E CB 0.736 29.866 29.700 -0.949 0.000 1.123 184 E HN -0.118 nan 8.360 nan 0.000 0.418 185 Q N 1.059 120.576 119.800 -0.473 0.000 2.509 185 Q HA 0.180 4.519 4.340 -0.001 0.000 0.230 185 Q C -1.572 174.231 176.000 -0.329 0.000 1.089 185 Q CA -0.273 55.353 55.803 -0.295 0.000 0.901 185 Q CB 0.038 28.680 28.738 -0.160 0.000 1.208 185 Q HN 0.337 nan 8.270 nan 0.000 0.529 186 W N 2.970 124.259 121.300 -0.018 0.000 2.251 186 W HA 0.295 4.955 4.660 -0.000 0.000 0.327 186 W C 0.626 177.142 176.519 -0.005 0.000 1.361 186 W CA -0.187 57.156 57.345 -0.003 0.000 1.234 186 W CB 0.704 30.176 29.460 0.019 0.000 1.212 186 W HN 0.529 nan 8.180 nan 0.000 0.557 187 T N -0.733 113.950 114.554 0.215 0.000 2.916 187 T HA 0.430 4.779 4.350 -0.001 0.000 0.292 187 T C 0.575 175.361 174.700 0.144 0.000 1.064 187 T CA -1.132 61.048 62.100 0.135 0.000 1.011 187 T CB 2.069 70.983 68.868 0.076 0.000 1.152 187 T HN 0.441 nan 8.240 nan 0.000 0.510 188 K N 0.246 120.705 120.400 0.098 0.000 2.116 188 K HA 0.079 4.398 4.320 -0.001 0.000 0.203 188 K C 0.690 177.338 176.600 0.079 0.000 1.052 188 K CA 1.269 57.605 56.287 0.082 0.000 0.952 188 K CB -0.118 32.411 32.500 0.048 0.000 0.729 188 K HN 0.806 nan 8.250 nan 0.000 0.446 189 D N -0.664 119.778 120.400 0.070 0.000 2.466 189 D HA -0.028 4.611 4.640 -0.001 0.000 0.271 189 D C 0.746 177.095 176.300 0.082 0.000 1.193 189 D CA -0.102 53.935 54.000 0.062 0.000 1.103 189 D CB -0.338 40.486 40.800 0.039 0.000 1.184 189 D HN -0.025 nan 8.370 nan 0.000 0.593 190 T N -4.083 110.508 114.554 0.062 0.000 3.176 190 T HA 0.160 4.509 4.350 -0.001 0.000 0.263 190 T C 1.213 175.936 174.700 0.039 0.000 1.021 190 T CA 0.302 62.439 62.100 0.063 0.000 0.905 190 T CB -0.928 67.963 68.868 0.038 0.000 1.057 190 T HN 0.482 nan 8.240 nan 0.000 0.558 191 T N -1.892 112.680 114.554 0.030 0.000 3.023 191 T HA 0.359 4.708 4.350 -0.001 0.000 0.266 191 T C 1.344 176.043 174.700 -0.002 0.000 1.093 191 T CA 0.541 62.647 62.100 0.011 0.000 1.129 191 T CB -0.089 68.784 68.868 0.008 0.000 0.899 191 T HN 0.493 nan 8.240 nan 0.000 0.491 192 G N 0.598 109.398 108.800 0.001 0.000 3.356 192 G HA2 0.521 4.480 3.960 -0.001 0.000 0.178 192 G HA3 0.521 4.480 3.960 -0.001 0.000 0.178 192 G C -0.961 173.916 174.900 -0.038 0.000 1.175 192 G CA -0.493 44.578 45.100 -0.048 0.000 0.840 192 G HN 0.253 nan 8.290 nan 0.000 0.658 193 T N 1.753 116.210 114.554 -0.162 0.000 2.749 193 T HA 0.320 4.669 4.350 -0.001 0.000 0.287 193 T C -0.048 174.659 174.700 0.012 0.000 0.970 193 T CA -0.449 61.504 62.100 -0.244 0.000 0.980 193 T CB 0.884 69.304 68.868 -0.747 0.000 0.924 193 T HN 0.397 nan 8.240 nan 0.000 0.456 194 N N 3.393 122.199 118.700 0.178 0.000 2.452 194 N HA 0.015 4.754 4.740 -0.001 0.000 0.266 194 N C 0.944 176.677 175.510 0.372 0.000 1.175 194 N CA -0.382 52.835 53.050 0.279 0.000 0.945 194 N CB 0.767 39.426 38.487 0.287 0.000 1.063 194 N HN 0.404 nan 8.380 nan 0.000 0.472 195 L N 6.501 127.962 121.223 0.396 0.000 2.017 195 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 195 L C 1.915 178.845 176.870 0.100 0.000 1.073 195 L CA 1.695 56.675 54.840 0.234 0.000 0.745 195 L CB -1.100 41.000 42.059 0.069 0.000 0.894 195 L HN 0.669 nan 8.230 nan 0.000 0.432 196 F N -0.529 119.430 119.950 0.016 0.000 2.065 196 F HA -0.281 4.245 4.527 -0.002 0.000 0.298 196 F C 2.210 177.991 175.800 -0.031 0.000 1.112 196 F CA 2.048 60.021 58.000 -0.045 0.000 1.212 196 F CB -0.813 38.143 39.000 -0.072 0.000 0.975 196 F HN 0.159 nan 8.300 nan 0.000 0.476 197 L N 0.341 121.396 121.223 -0.280 0.000 1.989 197 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 197 L C 2.378 179.236 176.870 -0.021 0.000 1.071 197 L CA 1.939 56.600 54.840 -0.298 0.000 0.749 197 L CB -1.178 40.957 42.059 0.126 0.000 0.890 197 L HN 0.131 nan 8.230 nan 0.000 0.431 198 V N -0.176 119.869 119.914 0.219 0.000 2.343 198 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 198 V C 2.759 179.035 176.094 0.304 0.000 1.051 198 V CA 1.538 64.071 62.300 0.389 0.000 1.036 198 V CB -1.346 30.814 31.823 0.560 0.000 0.654 198 V HN 0.601 nan 8.190 nan 0.000 0.451 199 A N 0.108 123.037 122.820 0.182 0.000 1.902 199 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 199 A C 2.445 180.054 177.584 0.042 0.000 1.181 199 A CA 2.101 54.246 52.037 0.181 0.000 0.623 199 A CB -0.813 18.145 19.000 -0.070 0.000 0.818 199 A HN 0.568 nan 8.150 nan 0.000 0.443 200 A N -0.868 121.835 122.820 -0.195 0.000 1.908 200 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 200 A C 2.013 179.672 177.584 0.126 0.000 1.181 200 A CA 2.183 54.132 52.037 -0.147 0.000 0.627 200 A CB -0.922 17.697 19.000 -0.635 0.000 0.818 200 A HN 0.813 nan 8.150 nan 0.000 0.445 201 H N -0.209 118.774 119.070 -0.145 0.000 2.293 201 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 201 H C 2.020 177.233 175.328 -0.192 0.000 1.082 201 H CA 1.924 57.807 56.048 -0.275 0.000 1.308 201 H CB 0.059 29.339 29.762 -0.804 0.000 1.375 201 H HN 0.413 nan 8.280 nan 0.000 0.495 202 E N 0.513 120.752 120.200 0.065 0.000 2.077 202 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 202 E C 2.419 179.002 176.600 -0.027 0.000 0.989 202 E CA 0.815 57.245 56.400 0.050 0.000 0.800 202 E CB -0.141 29.563 29.700 0.006 0.000 0.746 202 E HN 0.537 nan 8.360 nan 0.000 0.452 203 I N 1.098 121.667 120.570 -0.002 0.000 2.264 203 I HA -0.159 4.010 4.170 -0.001 0.000 0.248 203 I C 2.472 178.399 176.117 -0.316 0.000 1.111 203 I CA 1.355 62.611 61.300 -0.074 0.000 1.382 203 I CB -1.823 36.169 38.000 -0.013 0.000 1.060 203 I HN 0.087 nan 8.210 nan 0.000 0.418 204 G N 0.586 109.136 108.800 -0.417 0.000 2.505 204 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 204 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 204 G C 1.548 176.170 174.900 -0.462 0.000 1.145 204 G CA 0.915 45.525 45.100 -0.817 0.000 0.761 204 G HN 0.416 nan 8.290 nan 0.000 0.571 205 H N 0.517 119.466 119.070 -0.201 0.000 2.363 205 H HA 0.047 4.602 4.556 -0.001 0.000 0.301 205 H C 2.988 178.340 175.328 0.040 0.000 1.074 205 H CA 1.263 57.320 56.048 0.016 0.000 1.354 205 H CB -0.516 29.282 29.762 0.060 0.000 1.397 205 H HN 0.287 nan 8.280 nan 0.000 0.516 206 S N 0.583 116.348 115.700 0.109 0.000 2.465 206 S HA -0.055 4.414 4.470 -0.001 0.000 0.241 206 S C 2.097 176.861 174.600 0.274 0.000 1.000 206 S CA 0.632 58.924 58.200 0.154 0.000 0.964 206 S CB -0.103 63.185 63.200 0.147 0.000 0.763 206 S HN 0.277 nan 8.310 nan 0.000 0.512 207 L N -0.397 120.908 121.223 0.135 0.000 2.616 207 L HA 0.315 4.654 4.340 -0.001 0.000 0.229 207 L C 1.571 178.587 176.870 0.244 0.000 1.110 207 L CA 0.400 55.378 54.840 0.231 0.000 0.884 207 L CB 0.212 42.234 42.059 -0.061 0.000 1.115 207 L HN 0.452 nan 8.230 nan 0.000 0.481 208 G N 0.190 109.101 108.800 0.186 0.000 2.183 208 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.168 208 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.168 208 G C -0.071 174.994 174.900 0.275 0.000 1.008 208 G CA -0.652 44.608 45.100 0.267 0.000 0.677 208 G HN 0.088 nan 8.290 nan 0.000 0.498 209 L N 1.040 122.334 121.223 0.119 0.000 2.289 209 L HA 0.733 5.072 4.340 -0.001 0.000 0.285 209 L C 0.629 177.404 176.870 -0.159 0.000 1.049 209 L CA -1.138 53.666 54.840 -0.061 0.000 0.804 209 L CB 1.026 42.981 42.059 -0.172 0.000 1.195 209 L HN 0.134 nan 8.230 nan 0.000 0.428 210 F N 2.083 121.678 119.950 -0.593 0.000 2.321 210 F HA 0.371 4.897 4.527 -0.001 0.000 0.318 210 F C 0.569 176.203 175.800 -0.277 0.000 1.129 210 F CA -0.660 56.866 58.000 -0.790 0.000 1.074 210 F CB 0.581 38.936 39.000 -1.075 0.000 1.432 210 F HN 0.358 nan 8.300 nan 0.000 0.502 211 H N 0.312 118.667 119.070 -1.192 0.000 2.732 211 H HA 0.277 4.832 4.556 -0.001 0.000 0.351 211 H C -0.155 174.994 175.328 -0.298 0.000 1.090 211 H CA 0.023 55.715 56.048 -0.592 0.000 1.431 211 H CB 0.862 30.268 29.762 -0.592 0.000 1.447 211 H HN 0.479 nan 8.280 nan 0.000 0.582 212 S N 1.105 116.867 115.700 0.104 0.000 2.632 212 S HA 0.414 4.883 4.470 -0.001 0.000 0.271 212 S C 0.987 175.728 174.600 0.235 0.000 1.260 212 S CA -0.262 58.040 58.200 0.170 0.000 1.010 212 S CB 0.910 64.251 63.200 0.235 0.000 0.965 212 S HN 0.763 nan 8.310 nan 0.000 0.534 213 A N 3.079 126.008 122.820 0.182 0.000 2.238 213 A HA 0.248 4.567 4.320 -0.001 0.000 0.210 213 A C 0.823 178.501 177.584 0.158 0.000 1.179 213 A CA -0.118 52.040 52.037 0.202 0.000 0.827 213 A CB -0.365 18.697 19.000 0.102 0.000 0.856 213 A HN 0.739 nan 8.150 nan 0.000 0.488 214 N N 1.211 119.976 118.700 0.109 0.000 2.408 214 N HA 0.035 4.774 4.740 -0.001 0.000 0.257 214 N C 1.284 176.640 175.510 -0.257 0.000 1.064 214 N CA 0.868 53.896 53.050 -0.037 0.000 0.952 214 N CB 1.187 39.689 38.487 0.025 0.000 1.093 214 N HN 0.303 nan 8.380 nan 0.000 0.490 215 T N 0.930 115.135 114.554 -0.580 0.000 2.977 215 T HA -0.085 4.264 4.350 -0.001 0.000 0.271 215 T C 0.847 175.300 174.700 -0.412 0.000 1.105 215 T CA 1.195 62.669 62.100 -1.043 0.000 1.116 215 T CB 0.061 68.495 68.868 -0.723 0.000 0.878 215 T HN 0.439 nan 8.240 nan 0.000 0.509 216 E N 1.107 121.204 120.200 -0.172 0.000 2.447 216 E HA 0.498 4.847 4.350 -0.001 0.000 0.195 216 E C 0.953 177.585 176.600 0.055 0.000 1.028 216 E CA 0.292 56.669 56.400 -0.037 0.000 0.876 216 E CB 0.103 29.782 29.700 -0.034 0.000 0.885 216 E HN 0.745 nan 8.360 nan 0.000 0.500 217 A N 0.605 123.484 122.820 0.099 0.000 2.371 217 A HA 0.182 4.501 4.320 -0.001 0.000 0.257 217 A C 1.020 178.766 177.584 0.270 0.000 1.089 217 A CA -0.359 51.783 52.037 0.174 0.000 0.794 217 A CB 0.324 19.448 19.000 0.205 0.000 1.029 217 A HN 0.280 nan 8.150 nan 0.000 0.488 218 L N 1.851 123.223 121.223 0.249 0.000 2.131 218 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 218 L C 1.616 178.645 176.870 0.266 0.000 1.092 218 L CA 1.874 56.886 54.840 0.288 0.000 0.759 218 L CB -0.347 41.863 42.059 0.251 0.000 0.903 218 L HN 0.655 nan 8.230 nan 0.000 0.435 219 M N -1.246 118.501 119.600 0.245 0.000 2.563 219 M HA 0.051 4.530 4.480 -0.001 0.000 0.231 219 M C -0.008 176.501 176.300 0.349 0.000 1.136 219 M CA -0.230 55.168 55.300 0.164 0.000 1.026 219 M CB -1.512 31.108 32.600 0.032 0.000 1.597 219 M HN 0.217 nan 8.290 nan 0.000 0.495 220 Y N 2.323 122.773 120.300 0.250 0.000 2.442 220 Y HA 0.094 4.643 4.550 -0.002 0.000 0.330 220 Y C -1.409 174.629 175.900 0.229 0.000 1.129 220 Y CA -1.302 56.912 58.100 0.189 0.000 1.365 220 Y CB 0.812 39.362 38.460 0.149 0.000 1.233 220 Y HN 0.048 nan 8.280 nan 0.000 0.529 221 P HA -0.236 nan 4.420 nan 0.000 0.217 221 P C 0.516 177.641 177.300 -0.292 0.000 1.151 221 P CA 1.447 64.209 63.100 -0.564 0.000 0.849 221 P CB 0.179 31.408 31.700 -0.785 0.000 0.787 222 L N -1.476 119.548 121.223 -0.332 0.000 2.728 222 L HA 0.101 4.440 4.340 -0.001 0.000 0.235 222 L C 1.479 178.362 176.870 0.022 0.000 1.197 222 L CA -0.139 54.637 54.840 -0.107 0.000 0.992 222 L CB -1.788 40.295 42.059 0.041 0.000 1.263 222 L HN 0.082 nan 8.230 nan 0.000 0.484 223 Y N -1.877 118.488 120.300 0.109 0.000 2.193 223 Y HA -0.318 4.232 4.550 -0.001 0.000 0.285 223 Y C 2.596 178.551 175.900 0.093 0.000 1.166 223 Y CA 1.974 60.166 58.100 0.153 0.000 1.181 223 Y CB -1.058 37.502 38.460 0.167 0.000 0.976 223 Y HN 0.354 nan 8.280 nan 0.000 0.520 224 H N 0.746 119.176 119.070 -1.067 0.000 2.462 224 H HA -0.037 4.518 4.556 -0.001 0.000 0.292 224 H C 2.150 177.315 175.328 -0.273 0.000 1.049 224 H CA 1.393 57.041 56.048 -0.666 0.000 1.334 224 H CB -0.213 29.056 29.762 -0.822 0.000 1.404 224 H HN 0.466 nan 8.280 nan 0.000 0.544 225 S N -1.050 114.430 115.700 -0.367 0.000 2.524 225 S HA 0.083 4.552 4.470 -0.001 0.000 0.216 225 S C 1.456 175.969 174.600 -0.145 0.000 0.987 225 S CA 0.095 58.136 58.200 -0.265 0.000 0.909 225 S CB 0.112 63.224 63.200 -0.145 0.000 0.781 225 S HN 0.429 nan 8.310 nan 0.000 0.521 226 L N 1.376 122.560 121.223 -0.065 0.000 2.766 226 L HA 0.316 4.655 4.340 -0.001 0.000 0.242 226 L C -0.143 176.754 176.870 0.046 0.000 1.136 226 L CA -0.067 54.779 54.840 0.009 0.000 0.933 226 L CB 0.524 42.625 42.059 0.069 0.000 1.241 226 L HN 0.201 nan 8.230 nan 0.000 0.522 227 T N -0.094 114.493 114.554 0.056 0.000 2.845 227 T HA 0.116 4.465 4.350 -0.001 0.000 0.288 227 T C -0.236 174.527 174.700 0.104 0.000 0.980 227 T CA -0.258 61.928 62.100 0.144 0.000 1.071 227 T CB 1.837 70.859 68.868 0.255 0.000 0.941 227 T HN -0.044 nan 8.240 nan 0.000 0.487 228 D N 3.312 123.793 120.400 0.134 0.000 2.456 228 D HA 0.170 4.809 4.640 -0.001 0.000 0.219 228 D C 1.149 177.550 176.300 0.168 0.000 1.126 228 D CA -0.318 53.746 54.000 0.106 0.000 0.890 228 D CB 0.622 41.466 40.800 0.072 0.000 1.025 228 D HN 0.441 nan 8.370 nan 0.000 0.511 229 L N 2.612 123.928 121.223 0.155 0.000 2.129 229 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 229 L C 2.378 179.341 176.870 0.155 0.000 1.087 229 L CA 1.543 56.492 54.840 0.182 0.000 0.757 229 L CB -0.334 41.802 42.059 0.129 0.000 0.896 229 L HN 0.472 nan 8.230 nan 0.000 0.434 230 T N -0.680 113.935 114.554 0.101 0.000 2.652 230 T HA -0.239 4.111 4.350 -0.001 0.000 0.267 230 T C 1.299 176.049 174.700 0.084 0.000 1.039 230 T CA 1.328 63.471 62.100 0.071 0.000 1.153 230 T CB -0.498 68.397 68.868 0.045 0.000 0.863 230 T HN 0.388 nan 8.240 nan 0.000 0.428 231 R N 0.858 121.414 120.500 0.093 0.000 3.863 231 R HA 0.491 4.830 4.340 -0.001 0.000 0.304 231 R C -0.600 175.760 176.300 0.100 0.000 1.485 231 R CA -0.726 55.417 56.100 0.070 0.000 1.355 231 R CB -1.220 29.099 30.300 0.033 0.000 1.457 231 R HN 0.327 nan 8.270 nan 0.000 0.669 232 F N 2.718 122.694 119.950 0.043 0.000 2.427 232 F HA 0.383 4.909 4.527 -0.002 0.000 0.352 232 F C 0.025 175.853 175.800 0.046 0.000 1.100 232 F CA -0.608 57.436 58.000 0.073 0.000 1.191 232 F CB 0.636 39.733 39.000 0.162 0.000 1.128 232 F HN 0.390 nan 8.300 nan 0.000 0.533 233 R N 5.611 125.472 120.500 -1.065 0.000 2.643 233 R HA 0.520 4.859 4.340 -0.001 0.000 0.269 233 R C -2.092 173.565 176.300 -1.071 0.000 1.037 233 R CA -1.279 54.300 56.100 -0.868 0.000 0.894 233 R CB 1.168 31.256 30.300 -0.354 0.000 1.238 233 R HN 0.665 nan 8.270 nan 0.000 0.459 234 L N 2.489 123.279 121.223 -0.723 0.000 2.490 234 L HA 0.139 4.478 4.340 -0.001 0.000 0.274 234 L C 0.199 176.909 176.870 -0.267 0.000 1.201 234 L CA 0.750 55.324 54.840 -0.442 0.000 0.869 234 L CB 1.051 42.901 42.059 -0.348 0.000 1.123 234 L HN 0.904 nan 8.230 nan 0.000 0.484 235 S N 3.481 119.091 115.700 -0.151 0.000 2.614 235 S HA 0.140 4.609 4.470 -0.001 0.000 0.265 235 S C 0.689 175.276 174.600 -0.022 0.000 1.303 235 S CA -0.433 57.724 58.200 -0.071 0.000 1.000 235 S CB 0.851 64.046 63.200 -0.009 0.000 0.935 235 S HN 0.733 nan 8.310 nan 0.000 0.551 236 Q N 0.193 119.993 119.800 0.001 0.000 2.364 236 Q HA -0.125 4.214 4.340 -0.001 0.000 0.207 236 Q C 1.366 177.419 176.000 0.088 0.000 0.970 236 Q CA 1.470 57.293 55.803 0.033 0.000 0.888 236 Q CB -0.400 28.356 28.738 0.030 0.000 0.951 236 Q HN 0.972 nan 8.270 nan 0.000 0.469 237 D N 0.339 120.803 120.400 0.108 0.000 2.183 237 D HA -0.143 4.496 4.640 -0.001 0.000 0.203 237 D C 1.195 177.628 176.300 0.222 0.000 0.969 237 D CA 1.011 55.131 54.000 0.200 0.000 0.842 237 D CB 0.287 41.195 40.800 0.181 0.000 0.957 237 D HN 0.100 nan 8.370 nan 0.000 0.484 238 D N -0.032 120.464 120.400 0.160 0.000 2.149 238 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 238 D C 2.230 178.642 176.300 0.187 0.000 0.972 238 D CA 0.620 54.742 54.000 0.203 0.000 0.835 238 D CB 0.052 40.955 40.800 0.170 0.000 0.966 238 D HN 0.408 nan 8.370 nan 0.000 0.476 239 I N 1.207 121.840 120.570 0.105 0.000 2.252 239 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 239 I C 1.925 178.069 176.117 0.045 0.000 1.102 239 I CA 0.843 62.196 61.300 0.088 0.000 1.385 239 I CB -0.383 37.645 38.000 0.046 0.000 1.064 239 I HN -0.040 nan 8.210 nan 0.000 0.414 240 N N 0.825 119.554 118.700 0.050 0.000 2.104 240 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 240 N C 1.988 177.286 175.510 -0.353 0.000 1.024 240 N CA 1.269 54.334 53.050 0.026 0.000 0.853 240 N CB -0.304 38.348 38.487 0.275 0.000 1.008 240 N HN 0.402 nan 8.380 nan 0.000 0.424 241 G N 1.016 109.410 108.800 -0.677 0.000 2.394 241 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.214 241 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.214 241 G C 1.456 176.038 174.900 -0.530 0.000 1.176 241 G CA 0.256 44.539 45.100 -1.362 0.000 0.786 241 G HN 0.171 nan 8.290 nan 0.000 0.533 242 I N 0.372 120.861 120.570 -0.135 0.000 2.546 242 I HA -0.006 4.163 4.170 -0.001 0.000 0.255 242 I C 2.626 178.798 176.117 0.092 0.000 1.163 242 I CA 1.018 62.353 61.300 0.060 0.000 1.457 242 I CB -0.081 38.098 38.000 0.298 0.000 1.092 242 I HN 0.198 nan 8.210 nan 0.000 0.434 243 Q N -0.685 119.125 119.800 0.015 0.000 2.245 243 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 243 Q C 2.326 178.305 176.000 -0.035 0.000 0.955 243 Q CA 1.342 57.166 55.803 0.034 0.000 0.870 243 Q CB -0.063 28.698 28.738 0.038 0.000 0.945 243 Q HN 0.656 nan 8.270 nan 0.000 0.461 244 S N 0.141 115.755 115.700 -0.144 0.000 2.419 244 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 244 S C 1.796 176.307 174.600 -0.150 0.000 1.016 244 S CA 0.809 58.933 58.200 -0.126 0.000 0.974 244 S CB -0.172 62.910 63.200 -0.197 0.000 0.786 244 S HN 0.277 nan 8.310 nan 0.000 0.492 245 L N -1.608 119.473 121.223 -0.237 0.000 2.168 245 L HA 0.237 4.576 4.340 -0.001 0.000 0.203 245 L C 1.664 178.206 176.870 -0.546 0.000 1.078 245 L CA 0.874 55.431 54.840 -0.472 0.000 0.780 245 L CB -0.128 41.493 42.059 -0.730 0.000 0.939 245 L HN 0.292 nan 8.230 nan 0.000 0.451 246 Y N -0.854 119.445 120.300 -0.002 0.000 2.527 246 Y HA 0.489 5.038 4.550 -0.001 0.000 0.247 246 Y C 1.103 177.014 175.900 0.018 0.000 1.138 246 Y CA -0.039 58.071 58.100 0.017 0.000 1.228 246 Y CB 0.416 38.893 38.460 0.028 0.000 1.252 246 Y HN 0.098 nan 8.280 nan 0.000 0.531 247 G N 1.425 110.301 108.800 0.126 0.000 2.795 247 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.664 247 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.664 247 G C -2.926 172.033 174.900 0.098 0.000 1.381 247 G CA -0.981 44.172 45.100 0.088 0.000 0.853 247 G HN -0.026 nan 8.290 nan 0.000 0.545 248 P HA 0.372 nan 4.420 nan 0.000 0.274 248 P C -2.523 174.815 177.300 0.064 0.000 1.256 248 P CA -1.223 61.917 63.100 0.066 0.000 0.795 248 P CB 0.070 31.800 31.700 0.050 0.000 1.038 249 P HA 0.169 nan 4.420 nan 0.000 0.269 249 P C -2.351 174.973 177.300 0.040 0.000 1.209 249 P CA -1.216 61.913 63.100 0.049 0.000 0.776 249 P CB -1.516 30.212 31.700 0.046 0.000 0.876 250 P HA -0.045 nan 4.420 nan 0.000 0.264 250 P C -0.256 177.060 177.300 0.026 0.000 1.179 250 P CA 0.811 63.928 63.100 0.029 0.000 0.763 250 P CB -0.334 31.381 31.700 0.025 0.000 0.806 251 D N -0.055 120.360 120.400 0.024 0.000 2.802 251 D HA -0.186 4.453 4.640 -0.001 0.000 0.229 251 D C -0.631 175.682 176.300 0.021 0.000 1.203 251 D CA 0.750 54.762 54.000 0.021 0.000 0.712 251 D CB -2.332 38.478 40.800 0.017 0.000 0.973 251 D HN 0.108 nan 8.370 nan 0.000 0.407 252 S N 0.000 115.714 115.700 0.023 0.000 2.498 252 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 252 S CA 0.000 58.214 58.200 0.023 0.000 1.107 252 S CB 0.000 63.216 63.200 0.026 0.000 0.593 252 S HN 0.000 nan 8.310 nan 0.000 0.517