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 1cqr_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 QSLYGPPPD 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 0.000 175.832 175.800 0.054 0.000 0.967 83 F CA 0.000 58.034 58.000 0.057 0.000 1.383 83 F CB 0.000 39.036 39.000 0.060 0.000 1.145 84 R N 1.067 121.736 120.500 0.282 0.000 2.628 84 R HA 0.708 5.047 4.340 -0.001 0.000 0.288 84 R C -1.423 175.038 176.300 0.268 0.000 0.980 84 R CA -0.707 55.521 56.100 0.215 0.000 0.891 84 R CB 2.487 32.947 30.300 0.266 0.000 1.188 84 R HN 0.948 nan 8.270 nan 0.000 0.450 85 T N -0.252 114.434 114.554 0.220 0.000 2.829 85 T HA 0.478 4.828 4.350 -0.001 0.000 0.280 85 T C 0.474 175.211 174.700 0.063 0.000 0.999 85 T CA -0.654 61.531 62.100 0.142 0.000 0.983 85 T CB 0.938 69.916 68.868 0.183 0.000 0.968 85 T HN 0.243 nan 8.240 nan 0.000 0.446 86 F N 2.971 122.920 119.950 -0.002 0.000 2.668 86 F HA 0.208 4.736 4.527 0.001 0.000 0.338 86 F C -1.110 174.595 175.800 -0.158 0.000 1.194 86 F CA -1.082 56.818 58.000 -0.167 0.000 1.385 86 F CB 0.166 39.069 39.000 -0.161 0.000 1.088 86 F HN 0.406 nan 8.300 nan 0.000 0.624 87 P HA 0.109 nan 4.420 nan 0.000 0.271 87 P C 0.292 177.570 177.300 -0.036 0.000 1.220 87 P CA 0.513 63.594 63.100 -0.031 0.000 0.768 87 P CB 0.861 32.519 31.700 -0.070 0.000 0.848 88 G N 4.186 112.966 108.800 -0.033 0.000 2.168 88 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 88 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 88 G C 0.554 175.425 174.900 -0.047 0.000 0.997 88 G CA -0.118 44.956 45.100 -0.043 0.000 0.708 88 G HN 0.601 nan 8.290 nan 0.000 0.520 89 I N -0.524 120.030 120.570 -0.026 0.000 6.390 89 I HA -0.146 4.024 4.170 -0.001 0.000 0.126 89 I C -1.109 174.963 176.117 -0.076 0.000 1.533 89 I CA 0.643 61.927 61.300 -0.027 0.000 2.474 89 I CB -2.231 35.747 38.000 -0.036 0.000 2.913 89 I HN 0.382 nan 8.210 nan 0.000 0.284 90 P HA 0.203 nan 4.420 nan 0.000 0.262 90 P C -0.076 177.110 177.300 -0.189 0.000 1.199 90 P CA 0.433 63.416 63.100 -0.194 0.000 0.763 90 P CB 1.087 32.614 31.700 -0.289 0.000 0.790 91 K N 3.382 123.660 120.400 -0.202 0.000 2.469 91 K HA 0.317 4.636 4.320 -0.001 0.000 0.254 91 K C -0.970 175.570 176.600 -0.100 0.000 0.939 91 K CA -0.832 55.370 56.287 -0.142 0.000 0.812 91 K CB 1.256 33.646 32.500 -0.183 0.000 1.301 91 K HN 0.233 nan 8.250 nan 0.000 0.433 92 W N 3.293 124.727 121.300 0.224 0.000 2.210 92 W HA 0.163 4.822 4.660 -0.001 0.000 0.330 92 W C 1.356 177.967 176.519 0.154 0.000 1.334 92 W CA -0.196 57.247 57.345 0.164 0.000 1.227 92 W CB 0.583 30.122 29.460 0.131 0.000 1.178 92 W HN 0.337 nan 8.180 nan 0.000 0.560 93 R N 3.757 124.435 120.500 0.298 0.000 2.480 93 R HA 0.068 4.408 4.340 -0.001 0.000 0.277 93 R C -0.506 175.902 176.300 0.180 0.000 1.008 93 R CA 0.231 56.438 56.100 0.179 0.000 1.090 93 R CB -0.650 29.712 30.300 0.102 0.000 1.234 93 R HN 0.658 nan 8.270 nan 0.000 0.549 94 K N -2.963 117.565 120.400 0.213 0.000 2.556 94 K HA 0.222 4.542 4.320 -0.001 0.000 0.274 94 K C 0.233 176.858 176.600 0.043 0.000 0.966 94 K CA -0.618 55.738 56.287 0.114 0.000 0.865 94 K CB 0.923 33.480 32.500 0.095 0.000 1.444 94 K HN -0.148 nan 8.250 nan 0.000 0.433 95 T N -3.271 111.272 114.554 -0.018 0.000 3.051 95 T HA -0.004 4.345 4.350 -0.001 0.000 0.255 95 T C 0.457 175.013 174.700 -0.241 0.000 1.085 95 T CA 0.443 62.473 62.100 -0.116 0.000 1.109 95 T CB -0.263 68.577 68.868 -0.046 0.000 0.921 95 T HN 0.649 nan 8.240 nan 0.000 0.488 96 H N 1.158 120.092 119.070 -0.226 0.000 2.581 96 H HA 0.560 5.115 4.556 -0.001 0.000 0.308 96 H C -1.126 174.028 175.328 -0.289 0.000 1.040 96 H CA -0.767 55.126 56.048 -0.258 0.000 1.231 96 H CB 0.456 30.133 29.762 -0.141 0.000 1.396 96 H HN 0.249 nan 8.280 nan 0.000 0.467 97 L N 4.479 125.181 121.223 -0.867 0.000 2.334 97 L HA 0.330 4.669 4.340 -0.001 0.000 0.276 97 L C 0.573 177.222 176.870 -0.369 0.000 1.014 97 L CA -0.954 53.518 54.840 -0.614 0.000 0.815 97 L CB 2.091 43.712 42.059 -0.728 0.000 1.268 97 L HN 0.607 nan 8.230 nan 0.000 0.428 98 T N -1.387 113.072 114.554 -0.160 0.000 2.925 98 T HA 0.631 4.981 4.350 -0.001 0.000 0.285 98 T C -0.671 174.072 174.700 0.071 0.000 1.021 98 T CA -0.602 61.485 62.100 -0.022 0.000 1.042 98 T CB 1.551 70.404 68.868 -0.024 0.000 1.037 98 T HN 0.495 nan 8.240 nan 0.000 0.481 99 Y N -0.317 119.943 120.300 -0.066 0.000 2.602 99 Y HA 0.840 5.390 4.550 -0.000 0.000 0.342 99 Y C -0.469 175.366 175.900 -0.108 0.000 1.029 99 Y CA -1.641 56.408 58.100 -0.085 0.000 1.080 99 Y CB 1.842 40.235 38.460 -0.112 0.000 1.284 99 Y HN 0.932 nan 8.280 nan 0.000 0.485 100 R N 2.872 123.328 120.500 -0.073 0.000 2.522 100 R HA 0.512 4.852 4.340 -0.001 0.000 0.283 100 R C -2.130 174.136 176.300 -0.056 0.000 1.074 100 R CA -0.612 55.377 56.100 -0.184 0.000 0.925 100 R CB 1.400 31.630 30.300 -0.117 0.000 1.205 100 R HN 0.957 nan 8.270 nan 0.000 0.436 101 I N 5.673 126.189 120.570 -0.090 0.000 2.322 101 I HA 0.088 4.257 4.170 -0.001 0.000 0.292 101 I C 1.180 177.236 176.117 -0.101 0.000 1.060 101 I CA -0.366 60.871 61.300 -0.105 0.000 1.309 101 I CB 1.700 39.603 38.000 -0.161 0.000 1.415 101 I HN 0.514 nan 8.210 nan 0.000 0.492 102 V N 5.557 125.432 119.914 -0.065 0.000 2.535 102 V HA -0.065 4.054 4.120 -0.001 0.000 0.246 102 V C 0.444 176.546 176.094 0.012 0.000 1.045 102 V CA 1.224 63.523 62.300 -0.003 0.000 1.058 102 V CB -0.913 30.924 31.823 0.024 0.000 0.689 102 V HN 0.982 nan 8.190 nan 0.000 0.461 103 N N -1.978 116.700 118.700 -0.037 0.000 2.934 103 N HA 0.338 5.077 4.740 -0.001 0.000 0.253 103 N C -1.623 173.832 175.510 -0.092 0.000 1.466 103 N CA -0.877 52.200 53.050 0.044 0.000 0.858 103 N CB 1.174 39.737 38.487 0.126 0.000 1.459 103 N HN 0.027 nan 8.380 nan 0.000 0.532 104 Y N -0.925 119.436 120.300 0.102 0.000 2.391 104 Y HA 0.483 5.032 4.550 -0.000 0.000 0.341 104 Y C 0.681 176.425 175.900 -0.260 0.000 0.965 104 Y CA -0.808 57.253 58.100 -0.064 0.000 1.067 104 Y CB 2.288 40.721 38.460 -0.045 0.000 1.199 104 Y HN 0.636 nan 8.280 nan 0.000 0.450 105 T N 4.918 119.091 114.554 -0.635 0.000 2.940 105 T HA 0.069 4.419 4.350 -0.001 0.000 0.309 105 T C -1.377 173.192 174.700 -0.219 0.000 1.056 105 T CA -1.243 60.481 62.100 -0.627 0.000 1.137 105 T CB 0.604 68.796 68.868 -1.127 0.000 0.976 105 T HN 0.513 nan 8.240 nan 0.000 0.547 106 P HA 0.053 nan 4.420 nan 0.000 0.233 106 P C 0.519 177.797 177.300 -0.037 0.000 1.167 106 P CA 0.491 63.563 63.100 -0.046 0.000 0.770 106 P CB 0.224 31.915 31.700 -0.016 0.000 0.837 107 D N -0.508 119.868 120.400 -0.040 0.000 2.178 107 D HA -0.028 4.612 4.640 -0.001 0.000 0.202 107 D C 0.694 176.997 176.300 0.005 0.000 0.974 107 D CA 1.034 55.036 54.000 0.003 0.000 0.841 107 D CB -0.076 40.766 40.800 0.071 0.000 0.953 107 D HN 0.158 nan 8.370 nan 0.000 0.478 108 L N -0.212 121.001 121.223 -0.017 0.000 2.354 108 L HA 0.433 4.773 4.340 -0.001 0.000 0.264 108 L C -2.239 174.624 176.870 -0.012 0.000 1.008 108 L CA -2.507 52.334 54.840 0.001 0.000 0.819 108 L CB 1.604 43.675 42.059 0.019 0.000 1.339 108 L HN -0.293 nan 8.230 nan 0.000 0.420 109 P HA 0.182 nan 4.420 nan 0.000 0.268 109 P C 0.176 177.460 177.300 -0.027 0.000 1.208 109 P CA -0.169 62.913 63.100 -0.031 0.000 0.777 109 P CB 0.621 32.307 31.700 -0.023 0.000 0.875 110 K N 1.296 121.628 120.400 -0.114 0.000 2.147 110 K HA -0.180 4.140 4.320 -0.001 0.000 0.205 110 K C 1.320 177.905 176.600 -0.025 0.000 1.049 110 K CA 1.899 58.058 56.287 -0.212 0.000 0.936 110 K CB -0.342 31.807 32.500 -0.586 0.000 0.722 110 K HN 0.629 nan 8.250 nan 0.000 0.446 111 D N 0.456 120.843 120.400 -0.022 0.000 2.264 111 D HA -0.115 4.524 4.640 -0.001 0.000 0.208 111 D C 1.570 177.904 176.300 0.056 0.000 0.966 111 D CA 1.111 55.127 54.000 0.027 0.000 0.864 111 D CB -0.040 40.764 40.800 0.008 0.000 0.933 111 D HN 0.131 nan 8.370 nan 0.000 0.499 112 A N 0.434 123.285 122.820 0.052 0.000 1.935 112 A HA 0.099 4.418 4.320 -0.001 0.000 0.214 112 A C 2.395 180.028 177.584 0.081 0.000 1.178 112 A CA 0.826 52.896 52.037 0.056 0.000 0.640 112 A CB -0.569 18.457 19.000 0.044 0.000 0.825 112 A HN 0.160 nan 8.150 nan 0.000 0.447 113 V N 0.848 120.833 119.914 0.119 0.000 2.295 113 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 113 V C 2.168 178.343 176.094 0.136 0.000 1.049 113 V CA 2.373 64.756 62.300 0.138 0.000 1.024 113 V CB -0.829 31.150 31.823 0.260 0.000 0.648 113 V HN 0.473 nan 8.190 nan 0.000 0.447 114 D N 0.144 120.667 120.400 0.205 0.000 2.123 114 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 114 D C 2.440 178.803 176.300 0.105 0.000 0.992 114 D CA 1.813 55.918 54.000 0.175 0.000 0.833 114 D CB -0.285 40.632 40.800 0.194 0.000 0.954 114 D HN 0.392 nan 8.370 nan 0.000 0.455 115 S N 0.150 115.899 115.700 0.082 0.000 2.371 115 S HA -0.061 4.409 4.470 -0.001 0.000 0.224 115 S C 2.088 176.722 174.600 0.056 0.000 1.029 115 S CA 0.930 59.164 58.200 0.057 0.000 0.978 115 S CB -0.189 63.035 63.200 0.039 0.000 0.833 115 S HN 0.368 nan 8.310 nan 0.000 0.466 116 A N 1.157 124.017 122.820 0.067 0.000 1.902 116 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 116 A C 2.323 179.943 177.584 0.060 0.000 1.181 116 A CA 1.417 53.522 52.037 0.114 0.000 0.623 116 A CB -0.852 18.198 19.000 0.083 0.000 0.818 116 A HN 0.339 nan 8.150 nan 0.000 0.443 117 V N 0.037 119.921 119.914 -0.050 0.000 2.358 117 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 117 V C 2.389 178.367 176.094 -0.194 0.000 1.047 117 V CA 2.229 64.432 62.300 -0.163 0.000 1.035 117 V CB -0.811 30.904 31.823 -0.181 0.000 0.658 117 V HN 0.651 nan 8.190 nan 0.000 0.452 118 E N -0.039 120.099 120.200 -0.104 0.000 2.085 118 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 118 E C 2.296 178.875 176.600 -0.035 0.000 0.994 118 E CA 1.395 57.743 56.400 -0.086 0.000 0.801 118 E CB -0.166 29.544 29.700 0.017 0.000 0.743 118 E HN 0.540 nan 8.360 nan 0.000 0.453 119 K N 0.294 120.728 120.400 0.056 0.000 2.097 119 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 119 K C 2.199 178.968 176.600 0.281 0.000 1.050 119 K CA 0.922 57.300 56.287 0.152 0.000 0.938 119 K CB -0.089 32.484 32.500 0.122 0.000 0.718 119 K HN 0.055 nan 8.250 nan 0.000 0.442 120 A N 1.359 124.287 122.820 0.179 0.000 1.902 120 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 120 A C 2.094 179.643 177.584 -0.059 0.000 1.181 120 A CA 1.313 53.306 52.037 -0.073 0.000 0.623 120 A CB -0.599 18.280 19.000 -0.203 0.000 0.818 120 A HN 0.154 nan 8.150 nan 0.000 0.443 121 L N -1.015 120.098 121.223 -0.184 0.000 2.056 121 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 121 L C 2.506 179.326 176.870 -0.084 0.000 1.078 121 L CA 1.534 56.167 54.840 -0.345 0.000 0.749 121 L CB -0.349 41.268 42.059 -0.738 0.000 0.901 121 L HN 0.300 nan 8.230 nan 0.000 0.433 122 K N -0.210 120.182 120.400 -0.013 0.000 2.211 122 K HA -0.130 4.190 4.320 -0.001 0.000 0.203 122 K C 2.045 178.679 176.600 0.058 0.000 1.050 122 K CA 1.339 57.663 56.287 0.063 0.000 0.945 122 K CB -0.159 32.375 32.500 0.057 0.000 0.732 122 K HN 0.316 nan 8.250 nan 0.000 0.451 123 V N -1.733 118.184 119.914 0.005 0.000 2.407 123 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 123 V C 1.548 177.521 176.094 -0.200 0.000 1.055 123 V CA 1.294 63.529 62.300 -0.108 0.000 1.049 123 V CB -0.801 30.927 31.823 -0.158 0.000 0.662 123 V HN 0.344 nan 8.190 nan 0.000 0.455 124 W N 0.457 121.804 121.300 0.078 0.000 2.453 124 W HA 0.128 4.787 4.660 -0.002 0.000 0.289 124 W C 2.661 179.248 176.519 0.114 0.000 1.215 124 W CA 0.901 58.297 57.345 0.086 0.000 1.297 124 W CB -0.150 29.357 29.460 0.079 0.000 1.113 124 W HN 0.185 nan 8.180 nan 0.000 0.551 125 E N 0.807 121.223 120.200 0.360 0.000 2.130 125 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 125 E C 1.637 178.322 176.600 0.141 0.000 0.998 125 E CA 1.659 58.209 56.400 0.249 0.000 0.806 125 E CB -0.213 29.630 29.700 0.238 0.000 0.738 125 E HN 0.461 nan 8.360 nan 0.000 0.459 126 E N -0.093 120.173 120.200 0.110 0.000 2.204 126 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 126 E C 1.791 178.428 176.600 0.062 0.000 0.990 126 E CA 1.374 57.813 56.400 0.065 0.000 0.821 126 E CB 0.151 29.870 29.700 0.032 0.000 0.750 126 E HN 0.241 nan 8.360 nan 0.000 0.477 127 V N -2.231 117.736 119.914 0.089 0.000 3.380 127 V HA 0.246 4.365 4.120 -0.001 0.000 0.307 127 V C 0.321 176.483 176.094 0.114 0.000 1.434 127 V CA 0.121 62.474 62.300 0.087 0.000 1.075 127 V CB -0.094 31.776 31.823 0.079 0.000 0.954 127 V HN 0.114 nan 8.190 nan 0.000 0.444 128 T N -3.063 111.560 114.554 0.115 0.000 2.804 128 T HA 0.591 4.940 4.350 -0.001 0.000 0.290 128 T C -2.599 172.133 174.700 0.052 0.000 1.099 128 T CA -1.195 60.967 62.100 0.103 0.000 1.011 128 T CB 1.767 70.701 68.868 0.111 0.000 1.291 128 T HN 0.012 nan 8.240 nan 0.000 0.523 129 P HA 0.255 nan 4.420 nan 0.000 0.255 129 P C 0.035 177.289 177.300 -0.076 0.000 1.301 129 P CA -0.186 62.913 63.100 -0.001 0.000 0.817 129 P CB -0.065 31.649 31.700 0.024 0.000 1.259 130 L N 0.755 121.882 121.223 -0.161 0.000 2.397 130 L HA 0.262 4.602 4.340 -0.001 0.000 0.271 130 L C 1.077 177.715 176.870 -0.387 0.000 1.148 130 L CA 0.225 54.838 54.840 -0.379 0.000 0.825 130 L CB 0.563 42.275 42.059 -0.578 0.000 1.117 130 L HN 0.028 nan 8.230 nan 0.000 0.456 131 T N -1.074 113.166 114.554 -0.524 0.000 2.906 131 T HA 0.726 5.075 4.350 -0.001 0.000 0.295 131 T C -0.774 173.510 174.700 -0.694 0.000 1.075 131 T CA -0.717 61.175 62.100 -0.346 0.000 1.005 131 T CB 1.708 70.551 68.868 -0.041 0.000 1.136 131 T HN 0.177 nan 8.240 nan 0.000 0.498 132 F N 0.790 120.637 119.950 -0.173 0.000 2.576 132 F HA 0.745 5.271 4.527 -0.001 0.000 0.313 132 F C 0.428 176.223 175.800 -0.007 0.000 1.078 132 F CA -0.627 57.245 58.000 -0.215 0.000 0.921 132 F CB 2.715 41.657 39.000 -0.097 0.000 1.232 132 F HN 0.987 nan 8.300 nan 0.000 0.459 133 S N 1.209 117.026 115.700 0.194 0.000 2.627 133 S HA 0.697 5.166 4.470 -0.001 0.000 0.283 133 S C -1.195 173.372 174.600 -0.054 0.000 1.127 133 S CA -1.156 57.171 58.200 0.212 0.000 0.863 133 S CB 2.328 65.682 63.200 0.256 0.000 1.121 133 S HN 0.752 nan 8.310 nan 0.000 0.479 134 R N 0.829 121.146 120.500 -0.305 0.000 2.312 134 R HA 0.634 4.974 4.340 -0.001 0.000 0.311 134 R C -1.199 174.771 176.300 -0.550 0.000 1.004 134 R CA -0.615 54.991 56.100 -0.822 0.000 0.902 134 R CB 0.455 30.271 30.300 -0.806 0.000 1.073 134 R HN 0.738 nan 8.270 nan 0.000 0.457 135 L N 4.405 125.289 121.223 -0.566 0.000 2.334 135 L HA 0.338 4.677 4.340 -0.001 0.000 0.273 135 L C -0.198 176.386 176.870 -0.477 0.000 1.013 135 L CA -0.615 54.021 54.840 -0.339 0.000 0.816 135 L CB 1.731 43.687 42.059 -0.171 0.000 1.278 135 L HN 0.817 nan 8.230 nan 0.000 0.431 136 Y N -0.004 120.261 120.300 -0.058 0.000 2.462 136 Y HA 0.098 4.648 4.550 -0.000 0.000 0.253 136 Y C 0.546 176.442 175.900 -0.007 0.000 1.095 136 Y CA -0.399 57.685 58.100 -0.026 0.000 1.283 136 Y CB 0.836 39.290 38.460 -0.010 0.000 1.138 136 Y HN 0.566 nan 8.280 nan 0.000 0.522 137 E N -1.126 119.137 120.200 0.104 0.000 2.413 137 E HA 0.603 4.952 4.350 -0.001 0.000 0.277 137 E C -0.097 176.523 176.600 0.033 0.000 0.958 137 E CA -0.759 55.683 56.400 0.070 0.000 0.779 137 E CB 2.351 32.097 29.700 0.077 0.000 1.278 137 E HN 0.076 nan 8.360 nan 0.000 0.456 138 G N 0.831 109.648 108.800 0.027 0.000 2.685 138 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.387 138 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.387 138 G C -1.005 173.902 174.900 0.012 0.000 1.324 138 G CA -0.341 44.770 45.100 0.019 0.000 0.878 138 G HN 0.683 nan 8.290 nan 0.000 0.527 139 E N 0.323 120.532 120.200 0.014 0.000 2.146 139 E HA 0.566 4.915 4.350 -0.001 0.000 0.282 139 E C 0.621 177.229 176.600 0.012 0.000 0.989 139 E CA 0.078 56.488 56.400 0.017 0.000 0.799 139 E CB 1.104 30.819 29.700 0.024 0.000 1.088 139 E HN 0.972 nan 8.360 nan 0.000 0.397 140 A N 3.815 126.637 122.820 0.004 0.000 2.256 140 A HA 0.204 4.523 4.320 -0.001 0.000 0.318 140 A C 0.720 178.315 177.584 0.019 0.000 1.103 140 A CA -0.475 51.558 52.037 -0.007 0.000 0.860 140 A CB 0.615 19.593 19.000 -0.037 0.000 1.182 140 A HN 0.721 nan 8.150 nan 0.000 0.501 141 D N -0.146 120.244 120.400 -0.015 0.000 2.097 141 D HA -0.061 4.578 4.640 -0.001 0.000 0.195 141 D C 0.227 176.573 176.300 0.077 0.000 0.989 141 D CA 1.683 55.673 54.000 -0.016 0.000 0.827 141 D CB -0.023 40.552 40.800 -0.374 0.000 0.966 141 D HN 0.481 nan 8.370 nan 0.000 0.456 142 I N 1.973 122.567 120.570 0.041 0.000 2.371 142 I HA 0.118 4.287 4.170 -0.001 0.000 0.282 142 I C -0.173 176.005 176.117 0.102 0.000 1.031 142 I CA -0.403 60.956 61.300 0.098 0.000 1.180 142 I CB 1.208 39.246 38.000 0.064 0.000 1.336 142 I HN -0.274 nan 8.210 nan 0.000 0.467 143 M N 7.056 126.721 119.600 0.108 0.000 2.144 143 M HA 0.459 4.938 4.480 -0.001 0.000 0.356 143 M C -0.389 175.992 176.300 0.134 0.000 1.217 143 M CA -0.234 55.127 55.300 0.102 0.000 1.087 143 M CB 1.154 33.817 32.600 0.106 0.000 1.609 143 M HN 0.393 nan 8.290 nan 0.000 0.467 144 I N 2.847 123.476 120.570 0.099 0.000 2.378 144 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 144 I C 0.074 176.205 176.117 0.023 0.000 0.992 144 I CA -0.170 61.184 61.300 0.091 0.000 1.154 144 I CB 1.680 39.694 38.000 0.024 0.000 1.315 144 I HN 0.763 nan 8.210 nan 0.000 0.448 145 S N 4.834 120.560 115.700 0.043 0.000 2.588 145 S HA 0.689 5.159 4.470 -0.001 0.000 0.275 145 S C -1.046 173.460 174.600 -0.157 0.000 1.130 145 S CA -0.832 57.352 58.200 -0.028 0.000 0.855 145 S CB 1.565 64.781 63.200 0.026 0.000 1.116 145 S HN 0.262 nan 8.310 nan 0.000 0.472 146 F N 0.853 120.826 119.950 0.037 0.000 2.443 146 F HA 0.841 5.367 4.527 -0.000 0.000 0.335 146 F C 0.639 176.468 175.800 0.049 0.000 1.104 146 F CA -0.033 57.995 58.000 0.047 0.000 1.013 146 F CB 2.033 41.026 39.000 -0.012 0.000 1.136 146 F HN 1.075 nan 8.300 nan 0.000 0.470 147 A N 1.715 124.672 122.820 0.227 0.000 2.594 147 A HA 0.893 5.213 4.320 -0.001 0.000 0.291 147 A C -1.502 176.224 177.584 0.237 0.000 1.105 147 A CA -0.780 51.345 52.037 0.146 0.000 0.694 147 A CB 1.677 20.584 19.000 -0.155 0.000 1.291 147 A HN 0.896 nan 8.150 nan 0.000 0.410 148 V N -1.186 118.875 119.914 0.246 0.000 2.876 148 V HA 0.865 4.985 4.120 -0.001 0.000 0.312 148 V C 0.527 176.818 176.094 0.328 0.000 1.085 148 V CA -0.941 61.526 62.300 0.279 0.000 0.945 148 V CB 1.418 33.349 31.823 0.180 0.000 1.017 148 V HN 1.306 nan 8.190 nan 0.000 0.428 149 R N 0.571 121.290 120.500 0.365 0.000 3.772 149 R HA -0.244 4.095 4.340 -0.001 0.000 0.480 149 R C 0.482 176.963 176.300 0.302 0.000 0.241 149 R CA 1.825 58.100 56.100 0.292 0.000 1.508 149 R CB -1.432 28.974 30.300 0.177 0.000 0.956 149 R HN 1.174 nan 8.270 nan 0.000 0.583 150 E N 3.587 123.882 120.200 0.159 0.000 2.259 150 E HA 0.142 4.492 4.350 -0.001 0.000 0.281 150 E C 0.505 177.155 176.600 0.083 0.000 1.027 150 E CA 0.192 56.611 56.400 0.032 0.000 0.838 150 E CB 0.353 30.047 29.700 -0.009 0.000 1.066 150 E HN 0.570 nan 8.360 nan 0.000 0.401 151 H N 2.717 121.769 119.070 -0.032 0.000 3.297 151 H HA 0.333 4.889 4.556 -0.001 0.000 0.254 151 H C 0.705 175.984 175.328 -0.081 0.000 1.192 151 H CA 0.101 56.124 56.048 -0.041 0.000 1.058 151 H CB 0.556 30.296 29.762 -0.037 0.000 1.777 151 H HN 0.632 nan 8.280 nan 0.000 0.696 152 G N 1.546 110.202 108.800 -0.240 0.000 2.227 152 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.168 152 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.168 152 G C -0.492 174.244 174.900 -0.273 0.000 1.006 152 G CA 0.101 45.079 45.100 -0.203 0.000 0.684 152 G HN 0.666 nan 8.290 nan 0.000 0.489 153 D N -0.965 119.233 120.400 -0.338 0.000 2.687 153 D HA 0.637 5.277 4.640 -0.001 0.000 0.264 153 D C 0.404 176.505 176.300 -0.331 0.000 1.091 153 D CA -1.460 52.396 54.000 -0.239 0.000 1.123 153 D CB -0.079 40.798 40.800 0.128 0.000 1.407 153 D HN -0.088 nan 8.370 nan 0.000 0.591 154 F N -1.411 118.476 119.950 -0.105 0.000 2.769 154 F HA 0.202 4.728 4.527 -0.001 0.000 0.304 154 F C -0.081 175.277 175.800 -0.737 0.000 1.158 154 F CA -0.090 57.659 58.000 -0.418 0.000 1.398 154 F CB -0.069 38.625 39.000 -0.511 0.000 1.094 154 F HN 0.138 nan 8.300 nan 0.000 0.553 155 Y N 0.875 121.187 120.300 0.021 0.000 2.584 155 Y HA 0.280 4.830 4.550 -0.000 0.000 0.358 155 Y C -2.322 173.571 175.900 -0.011 0.000 1.028 155 Y CA -3.371 54.742 58.100 0.021 0.000 1.148 155 Y CB -0.170 38.262 38.460 -0.045 0.000 1.126 155 Y HN -0.135 nan 8.280 nan 0.000 0.658 156 P HA -0.026 nan 4.420 nan 0.000 0.267 156 P C -0.059 177.349 177.300 0.180 0.000 1.200 156 P CA 0.361 63.481 63.100 0.033 0.000 0.772 156 P CB 1.062 32.786 31.700 0.039 0.000 0.855 157 F N 1.307 121.452 119.950 0.327 0.000 2.435 157 F HA 0.035 4.562 4.527 -0.001 0.000 0.316 157 F C 1.778 177.664 175.800 0.143 0.000 1.220 157 F CA -0.237 57.884 58.000 0.202 0.000 1.241 157 F CB 0.486 39.562 39.000 0.127 0.000 1.234 157 F HN 0.336 nan 8.300 nan 0.000 0.569 158 D N -0.512 120.093 120.400 0.341 0.000 2.440 158 D HA 0.340 4.979 4.640 -0.001 0.000 0.216 158 D C 0.610 176.983 176.300 0.121 0.000 1.150 158 D CA 0.289 54.403 54.000 0.190 0.000 0.832 158 D CB 0.167 41.063 40.800 0.161 0.000 0.992 158 D HN 0.758 nan 8.370 nan 0.000 0.502 159 G N 0.810 109.677 108.800 0.113 0.000 2.681 159 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.220 159 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.220 159 G C -2.664 172.241 174.900 0.008 0.000 1.353 159 G CA -0.766 44.368 45.100 0.057 0.000 0.872 159 G HN 0.237 nan 8.290 nan 0.000 0.557 160 P HA 0.438 nan 4.420 nan 0.000 0.268 160 P C 0.942 178.202 177.300 -0.065 0.000 1.204 160 P CA 1.986 65.052 63.100 -0.057 0.000 0.768 160 P CB 0.642 32.313 31.700 -0.050 0.000 0.842 161 G N 2.959 111.693 108.800 -0.111 0.000 2.697 161 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.240 161 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.240 161 G C 0.289 175.134 174.900 -0.091 0.000 1.346 161 G CA 0.041 45.070 45.100 -0.118 0.000 0.887 161 G HN 0.613 nan 8.290 nan 0.000 0.569 162 N N -2.287 116.360 118.700 -0.090 0.000 1.518 162 N HA -0.273 4.467 4.740 -0.001 0.000 0.146 162 N C 0.972 176.451 175.510 -0.051 0.000 0.621 162 N CA 1.922 54.939 53.050 -0.054 0.000 1.108 162 N CB -1.405 37.080 38.487 -0.002 0.000 1.310 162 N HN 1.537 nan 8.380 nan 0.000 0.457 163 V N 3.045 122.972 119.914 0.022 0.000 2.485 163 V HA 0.005 4.124 4.120 -0.001 0.000 0.287 163 V C 1.699 177.769 176.094 -0.039 0.000 1.022 163 V CA 0.459 62.797 62.300 0.063 0.000 1.067 163 V CB 0.299 32.255 31.823 0.221 0.000 0.967 163 V HN 0.307 nan 8.190 nan 0.000 0.479 164 L N 4.056 125.245 121.223 -0.056 0.000 2.357 164 L HA 0.543 4.883 4.340 -0.001 0.000 0.211 164 L C 0.875 177.721 176.870 -0.040 0.000 1.075 164 L CA 0.853 55.655 54.840 -0.062 0.000 0.830 164 L CB -0.010 42.039 42.059 -0.017 0.000 0.996 164 L HN 0.761 nan 8.230 nan 0.000 0.467 165 A N -0.804 121.980 122.820 -0.059 0.000 2.601 165 A HA 0.628 4.948 4.320 -0.001 0.000 0.291 165 A C -1.472 176.141 177.584 0.050 0.000 1.075 165 A CA -0.582 51.332 52.037 -0.205 0.000 0.671 165 A CB 1.028 19.767 19.000 -0.436 0.000 1.277 165 A HN 0.325 nan 8.150 nan 0.000 0.417 166 H N -1.112 118.008 119.070 0.083 0.000 3.008 166 H HA 0.894 5.449 4.556 -0.001 0.000 0.354 166 H C -0.682 174.523 175.328 -0.204 0.000 1.252 166 H CA -0.756 55.275 56.048 -0.029 0.000 1.117 166 H CB 1.837 31.575 29.762 -0.040 0.000 1.857 166 H HN 1.573 nan 8.280 nan 0.000 0.547 167 A N 1.227 123.993 122.820 -0.090 0.000 2.572 167 A HA 0.532 4.851 4.320 -0.001 0.000 0.295 167 A C -2.124 175.268 177.584 -0.320 0.000 1.072 167 A CA -0.784 51.177 52.037 -0.128 0.000 0.691 167 A CB 1.487 20.507 19.000 0.034 0.000 1.291 167 A HN 0.541 nan 8.150 nan 0.000 0.404 168 Y N 0.738 120.956 120.300 -0.136 0.000 2.352 168 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 168 Y C 1.072 176.864 175.900 -0.180 0.000 1.166 168 Y CA 0.401 58.383 58.100 -0.198 0.000 1.182 168 Y CB 1.477 39.822 38.460 -0.192 0.000 1.216 168 Y HN 0.930 nan 8.280 nan 0.000 0.474 169 A N 3.701 126.365 122.820 -0.260 0.000 2.386 169 A HA 0.381 4.701 4.320 -0.001 0.000 0.246 169 A C -2.462 174.914 177.584 -0.347 0.000 1.089 169 A CA -1.474 50.278 52.037 -0.475 0.000 0.790 169 A CB -0.562 17.719 19.000 -1.198 0.000 1.042 169 A HN 0.515 nan 8.150 nan 0.000 0.497 170 P HA 0.344 nan 4.420 nan 0.000 0.266 170 P C 0.506 177.336 177.300 -0.784 0.000 1.186 170 P CA 1.524 64.072 63.100 -0.920 0.000 0.767 170 P CB 0.422 31.429 31.700 -1.156 0.000 0.820 171 G N 1.756 109.960 108.800 -0.994 0.000 2.362 171 G HA2 0.238 4.198 3.960 -0.001 0.000 0.288 171 G HA3 0.238 4.198 3.960 -0.001 0.000 0.288 171 G C -3.350 171.411 174.900 -0.232 0.000 1.305 171 G CA -0.781 44.017 45.100 -0.504 0.000 0.910 171 G HN 0.418 nan 8.290 nan 0.000 0.518 172 P HA 0.556 nan 4.420 nan 0.000 0.281 172 P C 1.115 178.406 177.300 -0.014 0.000 1.264 172 P CA 1.339 64.444 63.100 0.009 0.000 0.824 172 P CB 1.363 33.063 31.700 0.001 0.000 1.092 173 G N 1.384 110.193 108.800 0.014 0.000 2.591 173 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.298 173 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.298 173 G C 0.968 175.837 174.900 -0.051 0.000 1.195 173 G CA 0.325 45.414 45.100 -0.018 0.000 0.989 173 G HN 0.560 nan 8.290 nan 0.000 0.551 174 I N 2.277 122.762 120.570 -0.142 0.000 2.916 174 I HA 0.016 4.186 4.170 -0.001 0.000 0.267 174 I C 1.000 176.908 176.117 -0.348 0.000 1.263 174 I CA 0.481 61.611 61.300 -0.282 0.000 1.471 174 I CB -0.491 37.241 38.000 -0.446 0.000 1.089 174 I HN 0.421 nan 8.210 nan 0.000 0.468 175 N N 0.373 118.956 118.700 -0.195 0.000 2.508 175 N HA 0.283 5.022 4.740 -0.001 0.000 0.264 175 N C 0.897 176.455 175.510 0.079 0.000 1.216 175 N CA 1.230 54.219 53.050 -0.101 0.000 0.943 175 N CB 0.834 39.221 38.487 -0.167 0.000 1.113 175 N HN 0.278 nan 8.380 nan 0.000 0.447 176 G N 0.391 109.292 108.800 0.168 0.000 2.234 176 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 176 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 176 G C -0.404 174.653 174.900 0.261 0.000 0.987 176 G CA 0.109 45.448 45.100 0.398 0.000 0.625 176 G HN 0.596 nan 8.290 nan 0.000 0.532 177 D N 0.819 121.326 120.400 0.179 0.000 2.313 177 D HA 0.675 5.315 4.640 -0.001 0.000 0.247 177 D C 0.414 176.767 176.300 0.089 0.000 1.094 177 D CA 0.854 54.931 54.000 0.128 0.000 0.925 177 D CB 1.493 42.343 40.800 0.083 0.000 1.188 177 D HN 0.890 nan 8.370 nan 0.000 0.430 178 A N 1.555 124.400 122.820 0.041 0.000 2.359 178 A HA 0.514 4.834 4.320 -0.001 0.000 0.303 178 A C -1.184 176.403 177.584 0.005 0.000 1.066 178 A CA -0.664 51.337 52.037 -0.059 0.000 0.730 178 A CB 0.614 19.613 19.000 -0.002 0.000 1.211 178 A HN 0.667 nan 8.150 nan 0.000 0.439 179 H N 0.813 119.840 119.070 -0.071 0.000 2.469 179 H HA 0.564 5.120 4.556 -0.000 0.000 0.342 179 H C -1.519 173.601 175.328 -0.348 0.000 1.115 179 H CA -0.507 55.508 56.048 -0.054 0.000 1.204 179 H CB 1.829 31.656 29.762 0.109 0.000 1.492 179 H HN 0.572 nan 8.280 nan 0.000 0.499 180 F N 1.204 121.070 119.950 -0.140 0.000 2.458 180 F HA 0.089 4.615 4.527 -0.001 0.000 0.336 180 F C 0.385 176.002 175.800 -0.306 0.000 1.114 180 F CA -0.894 56.894 58.000 -0.353 0.000 0.987 180 F CB 1.278 39.718 39.000 -0.934 0.000 1.130 180 F HN 0.530 nan 8.300 nan 0.000 0.458 181 D N 2.692 122.827 120.400 -0.442 0.000 2.346 181 D HA -0.025 4.615 4.640 -0.001 0.000 0.260 181 D C 0.579 177.036 176.300 0.261 0.000 1.252 181 D CA 0.344 54.002 54.000 -0.571 0.000 0.895 181 D CB 0.569 40.848 40.800 -0.869 0.000 1.097 181 D HN 0.455 nan 8.370 nan 0.000 0.489 182 D N 2.416 123.013 120.400 0.328 0.000 2.363 182 D HA -0.076 4.563 4.640 -0.001 0.000 0.226 182 D C 0.480 176.882 176.300 0.170 0.000 1.020 182 D CA 0.155 54.406 54.000 0.419 0.000 0.892 182 D CB 0.332 41.336 40.800 0.339 0.000 0.900 182 D HN 0.415 nan 8.370 nan 0.000 0.531 183 D N 0.401 120.845 120.400 0.073 0.000 2.363 183 D HA -0.043 4.596 4.640 -0.001 0.000 0.226 183 D C 0.330 176.580 176.300 -0.084 0.000 1.020 183 D CA 0.488 54.492 54.000 0.007 0.000 0.892 183 D CB 0.345 41.154 40.800 0.015 0.000 0.900 183 D HN 0.259 nan 8.370 nan 0.000 0.531 184 E N 0.357 120.455 120.200 -0.170 0.000 2.318 184 E HA 0.158 4.508 4.350 -0.001 0.000 0.265 184 E C 0.088 176.398 176.600 -0.483 0.000 1.069 184 E CA -0.459 55.677 56.400 -0.439 0.000 0.893 184 E CB 0.708 29.889 29.700 -0.864 0.000 1.076 184 E HN -0.106 nan 8.360 nan 0.000 0.414 185 Q N 1.657 121.181 119.800 -0.459 0.000 2.456 185 Q HA 0.154 4.494 4.340 -0.001 0.000 0.234 185 Q C -1.544 174.238 176.000 -0.363 0.000 1.061 185 Q CA -0.204 55.423 55.803 -0.295 0.000 0.896 185 Q CB -0.038 28.598 28.738 -0.171 0.000 1.233 185 Q HN 0.363 nan 8.270 nan 0.000 0.506 186 W N 3.100 124.400 121.300 0.001 0.000 2.253 186 W HA 0.324 4.983 4.660 -0.001 0.000 0.322 186 W C 0.546 177.067 176.519 0.003 0.000 1.342 186 W CA -0.156 57.201 57.345 0.020 0.000 1.218 186 W CB 0.879 30.360 29.460 0.036 0.000 1.205 186 W HN 0.547 nan 8.180 nan 0.000 0.551 187 T N -0.774 113.909 114.554 0.214 0.000 2.901 187 T HA 0.391 4.741 4.350 -0.001 0.000 0.293 187 T C 0.546 175.331 174.700 0.143 0.000 1.084 187 T CA -1.144 61.032 62.100 0.127 0.000 1.008 187 T CB 2.033 70.933 68.868 0.054 0.000 1.170 187 T HN 0.449 nan 8.240 nan 0.000 0.509 188 K N 0.253 120.709 120.400 0.094 0.000 2.228 188 K HA 0.087 4.406 4.320 -0.001 0.000 0.202 188 K C 0.316 176.957 176.600 0.067 0.000 1.051 188 K CA 1.126 57.460 56.287 0.078 0.000 0.960 188 K CB -0.109 32.419 32.500 0.046 0.000 0.743 188 K HN 0.790 nan 8.250 nan 0.000 0.458 189 D N -0.807 119.627 120.400 0.057 0.000 2.636 189 D HA -0.015 4.625 4.640 -0.001 0.000 0.236 189 D C 0.632 176.962 176.300 0.050 0.000 1.176 189 D CA -0.428 53.599 54.000 0.044 0.000 1.081 189 D CB -0.242 40.573 40.800 0.025 0.000 1.213 189 D HN -0.082 nan 8.370 nan 0.000 0.633 190 T N -3.619 110.956 114.554 0.035 0.000 3.206 190 T HA 0.130 4.479 4.350 -0.001 0.000 0.253 190 T C 1.198 175.901 174.700 0.006 0.000 1.042 190 T CA 0.449 62.565 62.100 0.027 0.000 0.931 190 T CB -1.063 67.823 68.868 0.030 0.000 1.029 190 T HN 0.489 nan 8.240 nan 0.000 0.564 191 T N -2.047 112.507 114.554 0.000 0.000 3.023 191 T HA 0.368 4.718 4.350 -0.001 0.000 0.266 191 T C 1.315 175.994 174.700 -0.034 0.000 1.093 191 T CA 0.474 62.566 62.100 -0.014 0.000 1.129 191 T CB -0.078 68.784 68.868 -0.010 0.000 0.899 191 T HN 0.506 nan 8.240 nan 0.000 0.491 192 G N 0.602 109.377 108.800 -0.042 0.000 3.356 192 G HA2 0.526 4.486 3.960 -0.001 0.000 0.178 192 G HA3 0.526 4.486 3.960 -0.001 0.000 0.178 192 G C -1.045 173.786 174.900 -0.115 0.000 1.130 192 G CA -0.517 44.528 45.100 -0.093 0.000 0.800 192 G HN 0.243 nan 8.290 nan 0.000 0.669 193 T N 1.212 115.642 114.554 -0.205 0.000 2.756 193 T HA 0.362 4.712 4.350 -0.001 0.000 0.290 193 T C -0.251 174.452 174.700 0.005 0.000 0.985 193 T CA -0.296 61.660 62.100 -0.241 0.000 0.955 193 T CB 1.056 69.522 68.868 -0.670 0.000 0.930 193 T HN 0.413 nan 8.240 nan 0.000 0.451 194 N N 2.820 121.595 118.700 0.126 0.000 2.420 194 N HA 0.104 4.843 4.740 -0.001 0.000 0.262 194 N C 1.032 176.776 175.510 0.391 0.000 1.144 194 N CA -0.401 52.789 53.050 0.233 0.000 0.952 194 N CB 0.515 39.111 38.487 0.182 0.000 1.081 194 N HN 0.450 nan 8.380 nan 0.000 0.480 195 L N 5.491 126.978 121.223 0.441 0.000 2.046 195 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 195 L C 1.696 178.639 176.870 0.121 0.000 1.077 195 L CA 1.655 56.678 54.840 0.304 0.000 0.747 195 L CB -0.956 41.182 42.059 0.132 0.000 0.896 195 L HN 0.735 nan 8.230 nan 0.000 0.432 196 F N -0.533 119.435 119.950 0.030 0.000 2.063 196 F HA -0.300 4.226 4.527 -0.001 0.000 0.298 196 F C 2.239 178.023 175.800 -0.026 0.000 1.109 196 F CA 2.151 60.127 58.000 -0.040 0.000 1.212 196 F CB -0.478 38.473 39.000 -0.081 0.000 0.973 196 F HN 0.107 nan 8.300 nan 0.000 0.480 197 L N -0.485 120.580 121.223 -0.262 0.000 2.044 197 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 197 L C 2.356 179.267 176.870 0.069 0.000 1.075 197 L CA 1.367 56.050 54.840 -0.260 0.000 0.747 197 L CB -0.573 41.543 42.059 0.095 0.000 0.903 197 L HN 0.094 nan 8.230 nan 0.000 0.435 198 V N 0.393 120.490 119.914 0.304 0.000 2.343 198 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 198 V C 2.854 179.147 176.094 0.332 0.000 1.051 198 V CA 1.648 64.232 62.300 0.473 0.000 1.036 198 V CB -0.955 31.252 31.823 0.639 0.000 0.654 198 V HN 0.551 nan 8.190 nan 0.000 0.451 199 A N -0.013 122.921 122.820 0.190 0.000 1.902 199 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 199 A C 2.421 180.006 177.584 0.002 0.000 1.181 199 A CA 2.131 54.252 52.037 0.140 0.000 0.623 199 A CB -0.774 18.144 19.000 -0.135 0.000 0.818 199 A HN 0.573 nan 8.150 nan 0.000 0.443 200 A N -1.129 121.559 122.820 -0.220 0.000 1.930 200 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 200 A C 1.991 179.636 177.584 0.101 0.000 1.175 200 A CA 2.030 53.981 52.037 -0.144 0.000 0.627 200 A CB -0.866 17.772 19.000 -0.603 0.000 0.815 200 A HN 0.768 nan 8.150 nan 0.000 0.443 201 H N -0.189 118.799 119.070 -0.136 0.000 2.290 201 H HA -0.112 4.444 4.556 -0.001 0.000 0.298 201 H C 1.999 177.211 175.328 -0.194 0.000 1.087 201 H CA 2.026 57.914 56.048 -0.266 0.000 1.291 201 H CB 0.107 29.426 29.762 -0.738 0.000 1.369 201 H HN 0.368 nan 8.280 nan 0.000 0.492 202 E N 0.289 120.525 120.200 0.060 0.000 2.110 202 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 202 E C 2.511 179.097 176.600 -0.024 0.000 0.988 202 E CA 1.035 57.472 56.400 0.061 0.000 0.804 202 E CB -0.236 29.491 29.700 0.045 0.000 0.745 202 E HN 0.601 nan 8.360 nan 0.000 0.458 203 I N 0.817 121.371 120.570 -0.027 0.000 2.493 203 I HA -0.152 4.018 4.170 -0.001 0.000 0.254 203 I C 2.358 178.273 176.117 -0.337 0.000 1.160 203 I CA 0.986 62.219 61.300 -0.112 0.000 1.445 203 I CB -0.375 37.567 38.000 -0.097 0.000 1.086 203 I HN 0.097 nan 8.210 nan 0.000 0.433 204 G N 0.268 108.801 108.800 -0.446 0.000 2.446 204 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 204 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 204 G C 1.525 176.157 174.900 -0.447 0.000 1.168 204 G CA 0.836 45.476 45.100 -0.766 0.000 0.771 204 G HN 0.347 nan 8.290 nan 0.000 0.551 205 H N 0.937 119.904 119.070 -0.172 0.000 2.321 205 H HA -0.024 4.531 4.556 -0.001 0.000 0.300 205 H C 3.056 178.458 175.328 0.124 0.000 1.087 205 H CA 1.430 57.510 56.048 0.054 0.000 1.319 205 H CB -0.651 29.147 29.762 0.060 0.000 1.379 205 H HN 0.289 nan 8.280 nan 0.000 0.501 206 S N 0.559 116.357 115.700 0.163 0.000 2.420 206 S HA -0.092 4.377 4.470 -0.001 0.000 0.237 206 S C 2.165 176.963 174.600 0.330 0.000 1.023 206 S CA 0.816 59.142 58.200 0.211 0.000 0.991 206 S CB -0.172 63.131 63.200 0.171 0.000 0.792 206 S HN 0.299 nan 8.310 nan 0.000 0.488 207 L N -0.051 121.280 121.223 0.180 0.000 2.607 207 L HA 0.298 4.638 4.340 -0.001 0.000 0.228 207 L C 1.549 178.596 176.870 0.294 0.000 1.123 207 L CA 0.382 55.397 54.840 0.291 0.000 0.890 207 L CB -0.031 42.012 42.059 -0.025 0.000 1.103 207 L HN 0.487 nan 8.230 nan 0.000 0.468 208 G N 0.259 109.199 108.800 0.232 0.000 2.159 208 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.170 208 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.170 208 G C -0.050 175.022 174.900 0.286 0.000 1.007 208 G CA -0.621 44.680 45.100 0.336 0.000 0.672 208 G HN 0.110 nan 8.290 nan 0.000 0.507 209 L N 0.461 121.729 121.223 0.075 0.000 2.334 209 L HA 0.767 5.107 4.340 -0.001 0.000 0.277 209 L C 0.677 177.435 176.870 -0.187 0.000 1.075 209 L CA -1.053 53.743 54.840 -0.073 0.000 0.804 209 L CB 1.027 42.980 42.059 -0.177 0.000 1.174 209 L HN 0.115 nan 8.230 nan 0.000 0.438 210 F N 1.245 120.898 119.950 -0.494 0.000 2.561 210 F HA 0.389 4.915 4.527 -0.002 0.000 0.384 210 F C 0.394 176.072 175.800 -0.203 0.000 1.131 210 F CA -0.934 56.679 58.000 -0.646 0.000 1.133 210 F CB 0.710 39.181 39.000 -0.882 0.000 1.506 210 F HN 0.326 nan 8.300 nan 0.000 0.499 211 H N 0.476 118.988 119.070 -0.930 0.000 2.722 211 H HA 0.281 4.837 4.556 -0.001 0.000 0.328 211 H C -0.225 174.957 175.328 -0.244 0.000 1.067 211 H CA -0.194 55.547 56.048 -0.513 0.000 1.447 211 H CB 0.899 30.276 29.762 -0.643 0.000 1.469 211 H HN 0.420 nan 8.280 nan 0.000 0.544 212 S N 2.115 117.892 115.700 0.128 0.000 2.586 212 S HA 0.338 4.807 4.470 -0.001 0.000 0.274 212 S C 1.165 175.908 174.600 0.239 0.000 1.281 212 S CA -0.319 57.985 58.200 0.174 0.000 1.035 212 S CB 0.970 64.305 63.200 0.225 0.000 0.962 212 S HN 0.776 nan 8.310 nan 0.000 0.512 213 A N 3.630 126.554 122.820 0.174 0.000 2.169 213 A HA 0.145 4.465 4.320 -0.001 0.000 0.212 213 A C 1.046 178.715 177.584 0.142 0.000 1.153 213 A CA 0.153 52.307 52.037 0.195 0.000 0.756 213 A CB -0.436 18.618 19.000 0.089 0.000 0.813 213 A HN 0.787 nan 8.150 nan 0.000 0.471 214 N N 0.803 119.552 118.700 0.081 0.000 2.402 214 N HA 0.049 4.788 4.740 -0.001 0.000 0.252 214 N C 0.617 175.932 175.510 -0.325 0.000 1.118 214 N CA 0.347 53.352 53.050 -0.074 0.000 0.945 214 N CB 0.729 39.219 38.487 0.006 0.000 1.147 214 N HN 0.154 nan 8.380 nan 0.000 0.495 215 T N 2.702 116.837 114.554 -0.698 0.000 2.792 215 T HA -0.250 4.099 4.350 -0.001 0.000 0.268 215 T C 1.311 175.726 174.700 -0.475 0.000 1.059 215 T CA 1.863 63.307 62.100 -1.094 0.000 1.136 215 T CB 0.024 68.490 68.868 -0.669 0.000 0.846 215 T HN 0.776 nan 8.240 nan 0.000 0.489 216 E N 0.400 120.476 120.200 -0.208 0.000 2.479 216 E HA 0.392 4.742 4.350 -0.001 0.000 0.193 216 E C 0.696 177.307 176.600 0.019 0.000 1.049 216 E CA -0.100 56.258 56.400 -0.070 0.000 0.870 216 E CB 0.133 29.800 29.700 -0.056 0.000 0.944 216 E HN 0.386 nan 8.360 nan 0.000 0.492 217 A N 1.220 124.072 122.820 0.055 0.000 2.388 217 A HA 0.206 4.526 4.320 -0.001 0.000 0.257 217 A C 0.877 178.606 177.584 0.240 0.000 1.095 217 A CA -0.510 51.611 52.037 0.140 0.000 0.791 217 A CB 0.498 19.602 19.000 0.172 0.000 1.029 217 A HN 0.374 nan 8.150 nan 0.000 0.489 218 L N 2.097 123.459 121.223 0.232 0.000 2.127 218 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 218 L C 1.631 178.663 176.870 0.270 0.000 1.089 218 L CA 1.958 56.974 54.840 0.293 0.000 0.757 218 L CB -0.381 41.837 42.059 0.264 0.000 0.899 218 L HN 0.665 nan 8.230 nan 0.000 0.434 219 M N -1.225 118.510 119.600 0.225 0.000 2.568 219 M HA 0.076 4.556 4.480 -0.001 0.000 0.226 219 M C -0.152 176.359 176.300 0.352 0.000 1.148 219 M CA -0.311 55.086 55.300 0.161 0.000 1.007 219 M CB -1.524 31.105 32.600 0.047 0.000 1.651 219 M HN 0.186 nan 8.290 nan 0.000 0.488 220 Y N 2.053 122.483 120.300 0.217 0.000 2.359 220 Y HA 0.193 4.743 4.550 0.000 0.000 0.330 220 Y C -1.549 174.435 175.900 0.141 0.000 1.143 220 Y CA -1.852 56.327 58.100 0.132 0.000 1.318 220 Y CB 0.628 39.147 38.460 0.098 0.000 1.234 220 Y HN 0.031 nan 8.280 nan 0.000 0.522 221 P HA -0.212 nan 4.420 nan 0.000 0.216 221 P C 0.845 177.981 177.300 -0.272 0.000 1.154 221 P CA 1.899 64.658 63.100 -0.569 0.000 0.865 221 P CB 0.141 31.393 31.700 -0.747 0.000 0.789 222 L N -1.708 119.218 121.223 -0.495 0.000 2.645 222 L HA 0.052 4.392 4.340 -0.001 0.000 0.234 222 L C 1.898 178.509 176.870 -0.431 0.000 1.165 222 L CA -0.174 54.364 54.840 -0.503 0.000 0.944 222 L CB -1.049 40.835 42.059 -0.293 0.000 1.149 222 L HN 0.112 nan 8.230 nan 0.000 0.446 223 Y N -0.195 120.028 120.300 -0.128 0.000 2.219 223 Y HA -0.361 4.189 4.550 -0.001 0.000 0.283 223 Y C 2.582 178.467 175.900 -0.026 0.000 1.191 223 Y CA 1.728 59.843 58.100 0.025 0.000 1.199 223 Y CB -1.302 37.238 38.460 0.133 0.000 0.972 223 Y HN 0.440 nan 8.280 nan 0.000 0.527 224 H N -0.625 117.909 119.070 -0.892 0.000 2.560 224 H HA 0.112 4.668 4.556 0.000 0.000 0.283 224 H C -0.043 175.160 175.328 -0.208 0.000 1.028 224 H CA 0.898 56.598 56.048 -0.581 0.000 1.221 224 H CB -0.548 28.811 29.762 -0.672 0.000 1.363 224 H HN 0.392 nan 8.280 nan 0.000 0.594 225 S N 1.470 116.999 115.700 -0.285 0.000 2.497 225 S HA 0.462 4.931 4.470 -0.001 0.000 0.176 225 S C -0.210 174.379 174.600 -0.017 0.000 1.445 225 S CA -0.666 57.467 58.200 -0.112 0.000 1.092 225 S CB 0.243 63.354 63.200 -0.150 0.000 1.216 225 S HN 0.411 nan 8.310 nan 0.000 0.486 226 L N 0.655 121.906 121.223 0.047 0.000 2.518 226 L HA 0.601 4.940 4.340 -0.001 0.000 0.257 226 L C -1.103 175.848 176.870 0.134 0.000 0.980 226 L CA -0.370 54.540 54.840 0.116 0.000 0.837 226 L CB 2.052 44.238 42.059 0.211 0.000 1.410 226 L HN 0.131 nan 8.230 nan 0.000 0.410 227 T N 1.988 116.624 114.554 0.137 0.000 2.728 227 T HA 0.209 4.559 4.350 -0.001 0.000 0.296 227 T C -0.381 174.441 174.700 0.204 0.000 0.940 227 T CA -0.034 62.145 62.100 0.132 0.000 1.013 227 T CB 0.660 69.579 68.868 0.086 0.000 0.912 227 T HN 0.632 nan 8.240 nan 0.000 0.484 228 D N 1.538 122.049 120.400 0.184 0.000 2.369 228 D HA 0.076 4.715 4.640 -0.001 0.000 0.241 228 D C 1.272 177.662 176.300 0.151 0.000 1.271 228 D CA -0.362 53.755 54.000 0.195 0.000 0.942 228 D CB 0.552 41.432 40.800 0.134 0.000 1.129 228 D HN 0.396 nan 8.370 nan 0.000 0.476 229 L N 1.284 122.564 121.223 0.096 0.000 2.963 229 L HA -0.182 4.158 4.340 -0.001 0.000 0.255 229 L C 1.658 178.540 176.870 0.019 0.000 1.177 229 L CA 0.435 55.301 54.840 0.043 0.000 0.865 229 L CB -0.767 41.232 42.059 -0.099 0.000 1.073 229 L HN 0.522 nan 8.230 nan 0.000 0.460 230 T N -0.704 113.872 114.554 0.037 0.000 2.701 230 T HA -0.162 4.187 4.350 -0.001 0.000 0.263 230 T C 1.861 176.586 174.700 0.043 0.000 1.040 230 T CA 1.399 63.517 62.100 0.030 0.000 1.147 230 T CB 0.095 68.983 68.868 0.034 0.000 0.865 230 T HN 0.264 nan 8.240 nan 0.000 0.426 231 R N -1.031 119.513 120.500 0.074 0.000 2.419 231 R HA 0.377 4.717 4.340 -0.001 0.000 0.235 231 R C -0.043 176.314 176.300 0.096 0.000 0.899 231 R CA -0.427 55.713 56.100 0.067 0.000 1.048 231 R CB -0.148 30.182 30.300 0.050 0.000 1.182 231 R HN 0.287 nan 8.270 nan 0.000 0.544 232 F N 1.979 121.940 119.950 0.020 0.000 2.635 232 F HA -0.011 4.516 4.527 0.000 0.000 0.379 232 F C 0.178 175.990 175.800 0.020 0.000 1.094 232 F CA 0.973 59.000 58.000 0.046 0.000 1.300 232 F CB 0.375 39.444 39.000 0.115 0.000 1.035 232 F HN -0.127 nan 8.300 nan 0.000 0.581 233 R N 5.938 125.873 120.500 -0.942 0.000 2.604 233 R HA 0.378 4.718 4.340 -0.001 0.000 0.270 233 R C -1.343 174.379 176.300 -0.964 0.000 1.052 233 R CA -1.135 54.523 56.100 -0.737 0.000 0.902 233 R CB 1.669 31.767 30.300 -0.336 0.000 1.233 233 R HN 0.631 nan 8.270 nan 0.000 0.455 234 L N 2.318 123.140 121.223 -0.668 0.000 2.456 234 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 234 L C 0.971 177.679 176.870 -0.270 0.000 1.189 234 L CA 0.180 54.751 54.840 -0.449 0.000 0.846 234 L CB 0.850 42.717 42.059 -0.320 0.000 1.111 234 L HN 0.737 nan 8.230 nan 0.000 0.475 235 S N 1.588 117.188 115.700 -0.167 0.000 2.593 235 S HA 0.002 4.471 4.470 -0.001 0.000 0.269 235 S C 0.658 175.235 174.600 -0.038 0.000 1.334 235 S CA -0.523 57.628 58.200 -0.082 0.000 1.015 235 S CB 1.375 64.560 63.200 -0.026 0.000 0.912 235 S HN 0.663 nan 8.310 nan 0.000 0.541 236 Q N 0.704 120.495 119.800 -0.015 0.000 2.181 236 Q HA -0.154 4.186 4.340 -0.001 0.000 0.205 236 Q C 1.529 177.564 176.000 0.059 0.000 0.980 236 Q CA 2.340 58.151 55.803 0.013 0.000 0.862 236 Q CB -0.589 28.159 28.738 0.018 0.000 0.905 236 Q HN 0.971 nan 8.270 nan 0.000 0.429 237 D N -0.703 119.748 120.400 0.086 0.000 2.144 237 D HA -0.159 4.481 4.640 -0.001 0.000 0.200 237 D C 1.077 177.479 176.300 0.169 0.000 0.978 237 D CA 1.487 55.590 54.000 0.173 0.000 0.833 237 D CB -0.019 40.877 40.800 0.161 0.000 0.961 237 D HN 0.296 nan 8.370 nan 0.000 0.470 238 D N -0.146 120.329 120.400 0.125 0.000 2.149 238 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 238 D C 2.255 178.641 176.300 0.144 0.000 0.972 238 D CA 0.586 54.688 54.000 0.169 0.000 0.835 238 D CB 0.007 40.898 40.800 0.153 0.000 0.966 238 D HN 0.402 nan 8.370 nan 0.000 0.476 239 I N 1.404 122.012 120.570 0.064 0.000 2.202 239 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 239 I C 2.048 178.160 176.117 -0.008 0.000 1.091 239 I CA 0.648 61.978 61.300 0.051 0.000 1.368 239 I CB -0.235 37.775 38.000 0.016 0.000 1.058 239 I HN -0.108 nan 8.210 nan 0.000 0.410 240 N N 1.361 120.040 118.700 -0.034 0.000 2.094 240 N HA -0.160 4.579 4.740 -0.001 0.000 0.191 240 N C 1.885 177.048 175.510 -0.579 0.000 1.023 240 N CA 1.799 54.780 53.050 -0.116 0.000 0.857 240 N CB -0.874 37.675 38.487 0.103 0.000 1.013 240 N HN 0.448 nan 8.380 nan 0.000 0.426 241 G N 0.786 109.050 108.800 -0.893 0.000 2.421 241 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 241 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 241 G C 1.581 176.169 174.900 -0.519 0.000 1.171 241 G CA 0.414 44.699 45.100 -1.358 0.000 0.775 241 G HN 0.263 nan 8.290 nan 0.000 0.543 242 I N 0.437 120.924 120.570 -0.139 0.000 2.353 242 I HA -0.002 4.167 4.170 -0.001 0.000 0.248 242 I C 2.696 178.850 176.117 0.062 0.000 1.119 242 I CA 1.033 62.364 61.300 0.050 0.000 1.417 242 I CB -0.215 37.957 38.000 0.287 0.000 1.078 242 I HN 0.209 nan 8.210 nan 0.000 0.421 243 Q N -0.481 119.321 119.800 0.004 0.000 2.297 243 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 243 Q C 2.255 178.223 176.000 -0.052 0.000 0.962 243 Q CA 1.430 57.242 55.803 0.015 0.000 0.879 243 Q CB -0.163 28.584 28.738 0.014 0.000 0.947 243 Q HN 0.665 nan 8.270 nan 0.000 0.462 244 S N -0.016 115.588 115.700 -0.159 0.000 2.447 244 S HA -0.068 4.402 4.470 -0.001 0.000 0.233 244 S C 1.788 176.315 174.600 -0.121 0.000 1.006 244 S CA 0.612 58.744 58.200 -0.113 0.000 0.957 244 S CB -0.139 62.983 63.200 -0.130 0.000 0.773 244 S HN 0.274 nan 8.310 nan 0.000 0.507 245 L N -1.432 119.678 121.223 -0.189 0.000 2.130 245 L HA 0.219 4.559 4.340 -0.001 0.000 0.200 245 L C 1.765 178.346 176.870 -0.482 0.000 1.075 245 L CA 0.985 55.596 54.840 -0.382 0.000 0.768 245 L CB -0.274 41.457 42.059 -0.547 0.000 0.933 245 L HN 0.296 nan 8.230 nan 0.000 0.451 246 Y N -0.350 119.954 120.300 0.007 0.000 2.481 246 Y HA 0.436 4.986 4.550 -0.000 0.000 0.247 246 Y C 1.173 177.083 175.900 0.016 0.000 1.151 246 Y CA 0.065 58.176 58.100 0.019 0.000 1.238 246 Y CB 0.552 39.028 38.460 0.028 0.000 1.179 246 Y HN 0.189 nan 8.280 nan 0.000 0.524 247 G N 1.073 109.940 108.800 0.111 0.000 2.781 247 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.683 247 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.683 247 G C -3.073 171.881 174.900 0.091 0.000 1.390 247 G CA -1.362 43.787 45.100 0.082 0.000 0.850 247 G HN 0.002 nan 8.290 nan 0.000 0.557 248 P HA 0.392 nan 4.420 nan 0.000 0.276 248 P C -2.310 175.023 177.300 0.056 0.000 1.261 248 P CA -1.184 61.950 63.100 0.057 0.000 0.800 248 P CB 0.151 31.876 31.700 0.041 0.000 1.066 249 P HA 0.051 nan 4.420 nan 0.000 0.265 249 P C -2.138 175.183 177.300 0.034 0.000 1.187 249 P CA -0.698 62.427 63.100 0.042 0.000 0.766 249 P CB -1.184 30.539 31.700 0.038 0.000 0.820 250 P HA 0.092 nan 4.420 nan 0.000 0.266 250 P C -1.874 175.439 177.300 0.022 0.000 1.215 250 P CA 0.717 63.832 63.100 0.025 0.000 0.763 250 P CB 1.289 33.002 31.700 0.022 0.000 0.806 251 D N 0.000 120.413 120.400 0.021 0.000 6.856 251 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 251 D CA 0.000 54.011 54.000 0.018 0.000 0.868 251 D CB 0.000 40.811 40.800 0.018 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683