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 3d6i_1_A DATA FIRST_RESID 37 DATA SEQUENCE PVIEINDQEQ FTYLTTTAAG DKLIVLYFHT SWXXPCKALK QVFEAISNEP DATA SEQUENCE SNSNVSFLSI DADENSEISE LFEISAVPYF IIIHKGTILK ELSGADPKEY DATA SEQUENCE VSLLEDXKNS VN 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.291 177.300 -0.015 0.000 1.155 37 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 37 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 38 V N 0.767 120.679 119.914 -0.003 0.000 2.667 38 V HA 0.492 4.615 4.120 0.004 0.000 0.308 38 V C 0.352 176.516 176.094 0.116 0.000 1.048 38 V CA -0.712 61.645 62.300 0.095 0.000 0.928 38 V CB 1.852 33.733 31.823 0.097 0.000 1.004 38 V HN 0.390 nan 8.190 nan 0.000 0.444 39 I N 2.930 123.594 120.570 0.156 0.000 2.321 39 I HA 0.331 4.504 4.170 0.004 0.000 0.291 39 I C 0.447 176.650 176.117 0.143 0.000 0.998 39 I CA -0.218 61.160 61.300 0.129 0.000 1.227 39 I CB 1.252 39.326 38.000 0.122 0.000 1.368 39 I HN 0.691 nan 8.210 nan 0.000 0.466 40 E N 7.139 127.409 120.200 0.117 0.000 2.257 40 E HA 0.163 4.515 4.350 0.004 0.000 0.278 40 E C -0.735 175.927 176.600 0.104 0.000 1.049 40 E CA -0.625 55.843 56.400 0.114 0.000 0.876 40 E CB 0.804 30.561 29.700 0.096 0.000 1.035 40 E HN 0.371 nan 8.360 nan 0.000 0.419 41 I N 5.162 125.792 120.570 0.099 0.000 2.371 41 I HA 0.061 4.233 4.170 0.004 0.000 0.290 41 I C 0.478 176.632 176.117 0.062 0.000 1.028 41 I CA 0.220 61.581 61.300 0.102 0.000 1.345 41 I CB 0.724 38.799 38.000 0.125 0.000 1.407 41 I HN 0.675 nan 8.210 nan 0.000 0.501 42 N N 3.489 122.231 118.700 0.070 0.000 2.193 42 N HA 0.065 4.807 4.740 0.004 0.000 0.210 42 N C -0.849 174.690 175.510 0.048 0.000 1.215 42 N CA -0.302 52.776 53.050 0.047 0.000 0.901 42 N CB 0.854 39.368 38.487 0.045 0.000 1.060 42 N HN 0.789 nan 8.380 nan 0.000 0.508 43 D N -2.031 118.413 120.400 0.074 0.000 2.639 43 D HA 0.119 4.762 4.640 0.004 0.000 0.271 43 D C 0.091 176.466 176.300 0.125 0.000 1.254 43 D CA -0.661 53.384 54.000 0.075 0.000 0.810 43 D CB 1.003 41.838 40.800 0.058 0.000 1.351 43 D HN -0.246 nan 8.370 nan 0.000 0.427 44 Q N -0.471 119.396 119.800 0.111 0.000 2.079 44 Q HA -0.103 4.239 4.340 0.004 0.000 0.200 44 Q C 1.268 177.393 176.000 0.208 0.000 0.974 44 Q CA 1.084 56.984 55.803 0.162 0.000 0.840 44 Q CB 0.039 28.840 28.738 0.106 0.000 0.898 44 Q HN 0.511 nan 8.270 nan 0.000 0.430 45 E N 0.891 121.173 120.200 0.137 0.000 2.110 45 E HA -0.227 4.125 4.350 0.004 0.000 0.193 45 E C 1.954 178.644 176.600 0.149 0.000 0.988 45 E CA 0.939 57.411 56.400 0.121 0.000 0.804 45 E CB -0.111 29.625 29.700 0.059 0.000 0.745 45 E HN 0.425 nan 8.360 nan 0.000 0.458 46 Q N 0.102 119.989 119.800 0.144 0.000 2.050 46 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 46 Q C 2.191 178.331 176.000 0.232 0.000 0.980 46 Q CA 1.275 57.181 55.803 0.170 0.000 0.840 46 Q CB -0.265 28.557 28.738 0.139 0.000 0.898 46 Q HN 0.218 nan 8.270 nan 0.000 0.424 47 F N 1.231 121.250 119.950 0.115 0.000 2.091 47 F HA -0.236 4.293 4.527 0.003 0.000 0.299 47 F C 2.159 178.039 175.800 0.134 0.000 1.103 47 F CA 2.172 60.242 58.000 0.116 0.000 1.228 47 F CB -0.580 38.487 39.000 0.113 0.000 0.984 47 F HN 0.058 nan 8.300 nan 0.000 0.477 48 T N -0.487 114.174 114.554 0.177 0.000 2.708 48 T HA -0.261 4.092 4.350 0.004 0.000 0.266 48 T C 1.570 176.286 174.700 0.026 0.000 1.037 48 T CA 1.660 63.804 62.100 0.074 0.000 1.146 48 T CB -0.901 68.068 68.868 0.168 0.000 0.865 48 T HN 0.494 nan 8.240 nan 0.000 0.435 49 Y N 1.904 122.186 120.300 -0.030 0.000 2.114 49 Y HA -0.135 4.419 4.550 0.006 0.000 0.282 49 Y C 1.919 177.774 175.900 -0.076 0.000 1.165 49 Y CA 1.284 59.363 58.100 -0.035 0.000 1.148 49 Y CB -0.546 37.910 38.460 -0.006 0.000 0.972 49 Y HN 0.141 nan 8.280 nan 0.000 0.504 50 L N -0.496 120.678 121.223 -0.082 0.000 2.395 50 L HA -0.083 4.259 4.340 0.004 0.000 0.218 50 L C 2.004 178.719 176.870 -0.258 0.000 1.130 50 L CA 1.478 56.202 54.840 -0.194 0.000 0.826 50 L CB -0.574 41.446 42.059 -0.066 0.000 0.941 50 L HN 0.388 nan 8.230 nan 0.000 0.451 51 T N -6.039 108.322 114.554 -0.322 0.000 3.069 51 T HA 0.095 4.447 4.350 0.004 0.000 0.252 51 T C 1.134 175.724 174.700 -0.184 0.000 1.053 51 T CA 0.520 62.439 62.100 -0.301 0.000 0.964 51 T CB 0.167 68.741 68.868 -0.490 0.000 1.005 51 T HN 0.389 nan 8.240 nan 0.000 0.532 52 T N -1.155 113.295 114.554 -0.174 0.000 3.236 52 T HA 0.127 4.480 4.350 0.004 0.000 0.146 52 T C 1.800 176.414 174.700 -0.144 0.000 0.898 52 T CA 0.763 62.792 62.100 -0.118 0.000 0.882 52 T CB -0.415 68.418 68.868 -0.057 0.000 1.609 52 T HN -0.024 nan 8.240 nan 0.000 0.316 53 T N 2.766 117.241 114.554 -0.132 0.000 2.680 53 T HA -0.028 4.325 4.350 0.004 0.000 0.268 53 T C 1.854 176.387 174.700 -0.278 0.000 1.033 53 T CA 1.993 64.005 62.100 -0.145 0.000 1.152 53 T CB -0.782 68.069 68.868 -0.028 0.000 0.859 53 T HN 0.766 nan 8.240 nan 0.000 0.452 54 A N -0.299 122.228 122.820 -0.488 0.000 2.430 54 A HA 0.758 5.081 4.320 0.004 0.000 0.243 54 A C 2.109 179.515 177.584 -0.296 0.000 1.254 54 A CA 0.582 52.311 52.037 -0.514 0.000 0.914 54 A CB -0.119 18.283 19.000 -0.997 0.000 0.998 54 A HN 0.434 nan 8.150 nan 0.000 0.515 55 A N -0.846 121.835 122.820 -0.231 0.000 2.081 55 A HA 0.453 4.775 4.320 0.004 0.000 0.214 55 A C 1.841 179.350 177.584 -0.125 0.000 1.158 55 A CA 1.391 53.328 52.037 -0.167 0.000 0.724 55 A CB -0.817 18.089 19.000 -0.157 0.000 0.826 55 A HN 1.824 nan 8.150 nan 0.000 0.463 56 G N 0.957 109.685 108.800 -0.119 0.000 2.596 56 G HA2 -0.379 3.584 3.960 0.004 0.000 0.295 56 G HA3 -0.379 3.584 3.960 0.004 0.000 0.295 56 G C 0.176 175.015 174.900 -0.101 0.000 1.240 56 G CA 0.784 45.828 45.100 -0.092 0.000 0.985 56 G HN 0.983 nan 8.290 nan 0.000 0.555 57 D N 0.545 120.899 120.400 -0.076 0.000 2.501 57 D HA 0.255 4.897 4.640 0.004 0.000 0.226 57 D C 0.628 176.939 176.300 0.018 0.000 1.198 57 D CA -0.068 53.875 54.000 -0.094 0.000 0.830 57 D CB -0.003 40.768 40.800 -0.048 0.000 1.014 57 D HN 0.630 nan 8.370 nan 0.000 0.496 58 K N 0.488 120.889 120.400 0.002 0.000 2.258 58 K HA 0.234 4.557 4.320 0.004 0.000 0.264 58 K C 0.413 177.085 176.600 0.120 0.000 1.007 58 K CA -0.532 55.777 56.287 0.037 0.000 0.941 58 K CB 1.398 33.877 32.500 -0.034 0.000 0.966 58 K HN 0.129 nan 8.250 nan 0.000 0.480 59 L N 3.679 124.953 121.223 0.085 0.000 2.453 59 L HA 0.137 4.480 4.340 0.004 0.000 0.272 59 L C 0.060 176.886 176.870 -0.074 0.000 1.182 59 L CA 0.156 55.015 54.840 0.033 0.000 0.858 59 L CB 0.184 42.191 42.059 -0.087 0.000 1.120 59 L HN 0.419 nan 8.230 nan 0.000 0.474 60 I N 3.860 124.407 120.570 -0.038 0.000 2.406 60 I HA 0.334 4.507 4.170 0.004 0.000 0.290 60 I C -0.619 175.487 176.117 -0.019 0.000 0.999 60 I CA -0.658 60.599 61.300 -0.071 0.000 1.124 60 I CB 2.047 40.024 38.000 -0.038 0.000 1.289 60 I HN 0.169 nan 8.210 nan 0.000 0.441 61 V N 7.186 127.084 119.914 -0.026 0.000 2.409 61 V HA 0.433 4.555 4.120 0.004 0.000 0.291 61 V C -0.027 176.248 176.094 0.301 0.000 1.020 61 V CA -0.558 61.856 62.300 0.191 0.000 0.848 61 V CB 1.695 33.711 31.823 0.322 0.000 0.990 61 V HN 0.472 nan 8.190 nan 0.000 0.430 62 L N 5.017 126.372 121.223 0.220 0.000 2.295 62 L HA 0.532 4.874 4.340 0.004 0.000 0.285 62 L C -1.024 175.826 176.870 -0.033 0.000 1.035 62 L CA -0.682 54.181 54.840 0.039 0.000 0.806 62 L CB 1.206 43.206 42.059 -0.098 0.000 1.214 62 L HN 0.639 nan 8.230 nan 0.000 0.426 63 Y N 3.676 123.686 120.300 -0.483 0.000 2.376 63 Y HA 0.471 5.023 4.550 0.003 0.000 0.326 63 Y C -1.022 174.527 175.900 -0.586 0.000 0.970 63 Y CA -0.966 56.643 58.100 -0.818 0.000 1.248 63 Y CB 0.785 38.264 38.460 -1.636 0.000 1.117 63 Y HN 0.286 nan 8.280 nan 0.000 0.476 64 F N 6.219 125.749 119.950 -0.699 0.000 2.404 64 F HA 0.438 4.968 4.527 0.005 0.000 0.345 64 F C 0.207 175.562 175.800 -0.742 0.000 1.110 64 F CA 0.153 57.826 58.000 -0.545 0.000 1.130 64 F CB 0.634 39.427 39.000 -0.345 0.000 1.129 64 F HN 0.697 nan 8.300 nan 0.000 0.500 65 H N -1.379 117.388 119.070 -0.505 0.000 2.960 65 H HA 0.773 5.331 4.556 0.003 0.000 0.323 65 H C -1.170 173.918 175.328 -0.399 0.000 1.326 65 H CA -1.154 54.584 56.048 -0.517 0.000 1.124 65 H CB 1.302 30.731 29.762 -0.555 0.000 1.853 65 H HN 0.435 nan 8.280 nan 0.000 0.536 66 T N -1.613 112.686 114.554 -0.424 0.000 2.924 66 T HA 0.370 4.723 4.350 0.004 0.000 0.291 66 T C 0.584 175.056 174.700 -0.380 0.000 1.045 66 T CA -0.381 61.294 62.100 -0.707 0.000 1.015 66 T CB 1.514 69.649 68.868 -1.221 0.000 1.103 66 T HN 0.935 nan 8.240 nan 0.000 0.496 67 S N -0.900 114.541 115.700 -0.432 0.000 2.593 67 S HA 0.217 4.689 4.470 0.004 0.000 0.217 67 S C 0.230 174.862 174.600 0.054 0.000 0.966 67 S CA -0.823 57.331 58.200 -0.077 0.000 0.914 67 S CB -0.911 62.295 63.200 0.010 0.000 0.776 67 S HN 0.852 nan 8.310 nan 0.000 0.523 72 C N 0.940 120.268 119.300 0.047 0.000 2.446 72 C HA 0.076 4.539 4.460 0.004 0.000 0.279 72 C C 2.461 177.481 174.990 0.050 0.000 1.366 72 C CA 1.354 60.396 59.018 0.040 0.000 1.763 72 C CB -0.515 27.220 27.740 -0.008 0.000 1.929 72 C HN 0.325 nan 8.230 nan 0.000 0.509 73 K N 0.904 121.329 120.400 0.042 0.000 2.026 73 K HA -0.129 4.193 4.320 0.004 0.000 0.208 73 K C 2.126 178.739 176.600 0.022 0.000 1.048 73 K CA 1.696 58.001 56.287 0.030 0.000 0.929 73 K CB -0.328 32.196 32.500 0.039 0.000 0.713 73 K HN 0.422 nan 8.250 nan 0.000 0.439 74 A N 1.414 124.253 122.820 0.032 0.000 1.908 74 A HA -0.144 4.178 4.320 0.004 0.000 0.218 74 A C 2.153 179.754 177.584 0.029 0.000 1.181 74 A CA 1.474 53.528 52.037 0.028 0.000 0.627 74 A CB -0.638 18.382 19.000 0.034 0.000 0.818 74 A HN 0.338 nan 8.150 nan 0.000 0.445 75 L N -0.841 120.413 121.223 0.051 0.000 2.093 75 L HA -0.164 4.178 4.340 0.004 0.000 0.208 75 L C 2.524 179.386 176.870 -0.013 0.000 1.085 75 L CA 1.786 56.665 54.840 0.066 0.000 0.755 75 L CB -0.388 41.753 42.059 0.137 0.000 0.904 75 L HN 0.440 nan 8.230 nan 0.000 0.435 76 K N 0.316 120.711 120.400 -0.009 0.000 2.097 76 K HA -0.205 4.118 4.320 0.004 0.000 0.206 76 K C 2.113 178.664 176.600 -0.082 0.000 1.049 76 K CA 1.355 57.569 56.287 -0.122 0.000 0.933 76 K CB -0.020 32.404 32.500 -0.126 0.000 0.717 76 K HN 0.304 nan 8.250 nan 0.000 0.442 77 Q N -0.161 119.613 119.800 -0.044 0.000 2.084 77 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 77 Q C 2.071 178.044 176.000 -0.046 0.000 0.978 77 Q CA 1.727 57.507 55.803 -0.039 0.000 0.844 77 Q CB -0.036 28.689 28.738 -0.021 0.000 0.898 77 Q HN 0.158 nan 8.270 nan 0.000 0.426 78 V N 0.585 120.485 119.914 -0.023 0.000 2.295 78 V HA -0.249 3.873 4.120 0.004 0.000 0.246 78 V C 1.933 178.019 176.094 -0.012 0.000 1.049 78 V CA 1.757 64.054 62.300 -0.006 0.000 1.024 78 V CB -0.692 31.157 31.823 0.043 0.000 0.648 78 V HN 0.301 nan 8.190 nan 0.000 0.447 79 F N 1.347 121.159 119.950 -0.230 0.000 2.091 79 F HA -0.238 4.290 4.527 0.003 0.000 0.299 79 F C 2.536 178.172 175.800 -0.274 0.000 1.103 79 F CA 2.368 60.189 58.000 -0.299 0.000 1.228 79 F CB -0.344 38.201 39.000 -0.758 0.000 0.984 79 F HN 0.268 nan 8.300 nan 0.000 0.477 80 E N 0.050 120.095 120.200 -0.257 0.000 2.077 80 E HA -0.222 4.130 4.350 0.004 0.000 0.193 80 E C 2.271 178.669 176.600 -0.336 0.000 0.989 80 E CA 1.113 57.319 56.400 -0.323 0.000 0.800 80 E CB -0.371 29.244 29.700 -0.143 0.000 0.746 80 E HN 0.458 nan 8.360 nan 0.000 0.452 81 A N 1.111 123.796 122.820 -0.225 0.000 1.902 81 A HA -0.163 4.159 4.320 0.004 0.000 0.217 81 A C 2.177 179.608 177.584 -0.255 0.000 1.181 81 A CA 1.439 53.363 52.037 -0.189 0.000 0.623 81 A CB -0.655 18.277 19.000 -0.114 0.000 0.818 81 A HN 0.351 nan 8.150 nan 0.000 0.443 82 I N 0.584 120.980 120.570 -0.291 0.000 2.208 82 I HA -0.263 3.910 4.170 0.004 0.000 0.245 82 I C 2.837 178.591 176.117 -0.604 0.000 1.097 82 I CA 1.618 62.716 61.300 -0.337 0.000 1.363 82 I CB -0.257 37.621 38.000 -0.204 0.000 1.051 82 I HN 0.513 nan 8.210 nan 0.000 0.413 83 S N 0.912 116.025 115.700 -0.977 0.000 2.442 83 S HA -0.140 4.333 4.470 0.004 0.000 0.236 83 S C 1.647 175.891 174.600 -0.593 0.000 1.007 83 S CA 1.220 58.592 58.200 -1.381 0.000 0.965 83 S CB -0.382 62.004 63.200 -1.356 0.000 0.773 83 S HN 0.422 nan 8.310 nan 0.000 0.504 84 N N 1.381 119.850 118.700 -0.386 0.000 2.412 84 N HA 0.124 4.866 4.740 0.004 0.000 0.184 84 N C -0.264 175.157 175.510 -0.149 0.000 1.101 84 N CA 0.261 53.185 53.050 -0.210 0.000 0.881 84 N CB -0.125 38.262 38.487 -0.167 0.000 0.969 84 N HN 0.522 nan 8.380 nan 0.000 0.459 85 E N 1.647 121.746 120.200 -0.168 0.000 2.417 85 E HA -0.010 4.342 4.350 0.004 0.000 0.261 85 E C -1.317 175.245 176.600 -0.063 0.000 1.000 85 E CA -1.244 55.093 56.400 -0.106 0.000 0.919 85 E CB 0.775 30.410 29.700 -0.108 0.000 0.955 85 E HN 0.144 nan 8.360 nan 0.000 0.455 86 P HA -0.202 nan 4.420 nan 0.000 0.216 86 P C 1.224 178.515 177.300 -0.015 0.000 1.150 86 P CA 1.465 64.549 63.100 -0.026 0.000 0.843 86 P CB 0.080 31.765 31.700 -0.026 0.000 0.787 87 S N -1.885 113.802 115.700 -0.022 0.000 2.547 87 S HA -0.027 4.445 4.470 0.004 0.000 0.235 87 S C 1.401 176.003 174.600 0.003 0.000 0.980 87 S CA 0.549 58.739 58.200 -0.016 0.000 0.941 87 S CB -0.996 62.187 63.200 -0.028 0.000 0.763 87 S HN 0.054 nan 8.310 nan 0.000 0.532 88 N N 1.676 120.392 118.700 0.026 0.000 2.251 88 N HA 0.155 4.898 4.740 0.004 0.000 0.217 88 N C 1.306 176.903 175.510 0.144 0.000 1.124 88 N CA 0.687 53.807 53.050 0.117 0.000 0.843 88 N CB 0.475 39.080 38.487 0.197 0.000 1.024 88 N HN 0.676 nan 8.380 nan 0.000 0.501 89 S N -0.248 115.491 115.700 0.064 0.000 2.447 89 S HA -0.049 4.423 4.470 0.004 0.000 0.233 89 S C 1.450 176.077 174.600 0.044 0.000 1.006 89 S CA 0.780 59.013 58.200 0.055 0.000 0.957 89 S CB -0.099 63.114 63.200 0.021 0.000 0.773 89 S HN 0.102 nan 8.310 nan 0.000 0.507 90 N N 0.667 119.381 118.700 0.024 0.000 2.270 90 N HA 0.208 4.950 4.740 0.004 0.000 0.198 90 N C -0.771 174.716 175.510 -0.039 0.000 1.117 90 N CA -0.056 52.992 53.050 -0.004 0.000 0.845 90 N CB 0.398 38.879 38.487 -0.010 0.000 0.980 90 N HN 0.272 nan 8.380 nan 0.000 0.486 91 V N 0.015 119.895 119.914 -0.057 0.000 2.581 91 V HA 0.391 4.513 4.120 0.004 0.000 0.303 91 V C 0.069 175.962 176.094 -0.336 0.000 1.041 91 V CA -1.012 61.136 62.300 -0.253 0.000 0.907 91 V CB 1.578 33.149 31.823 -0.419 0.000 0.994 91 V HN 0.051 nan 8.190 nan 0.000 0.442 92 S N 3.885 119.368 115.700 -0.361 0.000 2.457 92 S HA 0.697 5.170 4.470 0.004 0.000 0.289 92 S C -1.068 173.322 174.600 -0.351 0.000 1.163 92 S CA -0.372 57.699 58.200 -0.215 0.000 1.078 92 S CB 0.022 63.154 63.200 -0.113 0.000 0.987 92 S HN 0.391 nan 8.310 nan 0.000 0.482 93 F N 5.023 125.012 119.950 0.065 0.000 2.449 93 F HA 0.520 5.048 4.527 0.003 0.000 0.342 93 F C -0.125 175.803 175.800 0.213 0.000 1.127 93 F CA -0.762 57.330 58.000 0.154 0.000 0.975 93 F CB 1.384 40.341 39.000 -0.072 0.000 1.146 93 F HN 0.299 nan 8.300 nan 0.000 0.444 94 L N 3.577 125.048 121.223 0.413 0.000 2.325 94 L HA 0.534 4.877 4.340 0.004 0.000 0.281 94 L C -0.232 176.791 176.870 0.255 0.000 1.004 94 L CA -0.776 54.225 54.840 0.269 0.000 0.823 94 L CB 1.948 44.105 42.059 0.164 0.000 1.236 94 L HN 0.611 nan 8.230 nan 0.000 0.415 95 S N 3.505 119.348 115.700 0.239 0.000 2.508 95 S HA 0.791 5.263 4.470 0.004 0.000 0.284 95 S C -0.527 174.104 174.600 0.051 0.000 1.192 95 S CA -0.643 57.656 58.200 0.165 0.000 1.070 95 S CB 1.544 64.885 63.200 0.235 0.000 1.004 95 S HN 0.492 nan 8.310 nan 0.000 0.493 96 I N 2.412 122.912 120.570 -0.117 0.000 2.493 96 I HA 0.232 4.404 4.170 0.004 0.000 0.279 96 I C -0.487 175.357 176.117 -0.455 0.000 1.045 96 I CA -0.522 60.584 61.300 -0.324 0.000 1.106 96 I CB 1.552 39.100 38.000 -0.753 0.000 1.216 96 I HN 0.689 nan 8.210 nan 0.000 0.459 97 D N 5.228 125.354 120.400 -0.455 0.000 2.382 97 D HA 0.113 4.755 4.640 0.004 0.000 0.259 97 D C 1.016 177.077 176.300 -0.398 0.000 1.224 97 D CA 0.240 53.813 54.000 -0.711 0.000 0.894 97 D CB 1.740 42.287 40.800 -0.422 0.000 1.127 97 D HN 0.699 nan 8.370 nan 0.000 0.487 98 A N 3.917 126.502 122.820 -0.392 0.000 2.014 98 A HA -0.177 4.146 4.320 0.004 0.000 0.218 98 A C 1.787 179.287 177.584 -0.139 0.000 1.163 98 A CA 1.406 53.347 52.037 -0.160 0.000 0.652 98 A CB -0.068 18.848 19.000 -0.141 0.000 0.808 98 A HN 0.659 nan 8.150 nan 0.000 0.449 99 D N -0.489 119.792 120.400 -0.199 0.000 2.162 99 D HA -0.080 4.563 4.640 0.004 0.000 0.203 99 D C 1.790 178.073 176.300 -0.028 0.000 0.967 99 D CA 1.229 55.192 54.000 -0.063 0.000 0.840 99 D CB -0.105 40.694 40.800 -0.000 0.000 0.972 99 D HN 0.554 nan 8.370 nan 0.000 0.482 100 E N -0.711 119.444 120.200 -0.074 0.000 2.371 100 E HA 0.053 4.405 4.350 0.004 0.000 0.194 100 E C 0.018 176.598 176.600 -0.033 0.000 1.012 100 E CA 0.250 56.628 56.400 -0.036 0.000 0.860 100 E CB 0.197 29.870 29.700 -0.044 0.000 0.811 100 E HN 0.261 nan 8.360 nan 0.000 0.502 101 N N 0.533 119.202 118.700 -0.051 0.000 2.757 101 N HA 0.133 4.875 4.740 0.004 0.000 0.296 101 N C -0.064 175.433 175.510 -0.022 0.000 1.874 101 N CA 0.004 53.032 53.050 -0.038 0.000 0.885 101 N CB 1.518 39.968 38.487 -0.063 0.000 1.242 101 N HN -0.105 nan 8.380 nan 0.000 0.488 102 S N 0.836 116.526 115.700 -0.017 0.000 2.359 102 S HA -0.132 4.341 4.470 0.004 0.000 0.224 102 S C 1.691 176.279 174.600 -0.021 0.000 1.035 102 S CA 1.041 59.231 58.200 -0.017 0.000 1.018 102 S CB 0.201 63.395 63.200 -0.011 0.000 0.876 102 S HN 0.452 nan 8.310 nan 0.000 0.448 103 E N 1.069 121.258 120.200 -0.019 0.000 2.072 103 E HA -0.041 4.312 4.350 0.004 0.000 0.191 103 E C 2.089 178.671 176.600 -0.030 0.000 0.985 103 E CA 0.747 57.132 56.400 -0.024 0.000 0.801 103 E CB -0.404 29.288 29.700 -0.013 0.000 0.750 103 E HN 0.536 nan 8.360 nan 0.000 0.452 104 I N 1.185 121.735 120.570 -0.033 0.000 2.252 104 I HA -0.225 3.948 4.170 0.004 0.000 0.245 104 I C 2.376 178.580 176.117 0.146 0.000 1.102 104 I CA 0.830 62.118 61.300 -0.019 0.000 1.385 104 I CB -0.253 37.611 38.000 -0.225 0.000 1.064 104 I HN -0.055 nan 8.210 nan 0.000 0.414 105 S N 0.272 116.026 115.700 0.090 0.000 2.370 105 S HA -0.273 4.199 4.470 0.004 0.000 0.226 105 S C 1.939 176.474 174.600 -0.108 0.000 1.033 105 S CA 1.753 59.921 58.200 -0.053 0.000 1.011 105 S CB -0.367 62.791 63.200 -0.070 0.000 0.852 105 S HN 0.499 nan 8.310 nan 0.000 0.457 106 E N 0.859 121.015 120.200 -0.073 0.000 2.058 106 E HA -0.189 4.163 4.350 0.004 0.000 0.194 106 E C 2.085 178.616 176.600 -0.115 0.000 0.997 106 E CA 1.077 57.423 56.400 -0.090 0.000 0.801 106 E CB -0.246 29.413 29.700 -0.068 0.000 0.746 106 E HN 0.327 nan 8.360 nan 0.000 0.450 107 L N -0.054 121.094 121.223 -0.126 0.000 2.043 107 L HA -0.156 4.186 4.340 0.004 0.000 0.212 107 L C 1.599 178.219 176.870 -0.416 0.000 1.075 107 L CA 1.750 56.430 54.840 -0.267 0.000 0.752 107 L CB -0.324 41.549 42.059 -0.311 0.000 0.891 107 L HN 0.190 nan 8.230 nan 0.000 0.432 108 F N -0.084 119.788 119.950 -0.130 0.000 2.693 108 F HA 0.178 4.707 4.527 0.004 0.000 0.303 108 F C 0.935 176.583 175.800 -0.254 0.000 1.097 108 F CA -0.051 57.851 58.000 -0.163 0.000 1.330 108 F CB -0.358 38.519 39.000 -0.205 0.000 1.067 108 F HN 0.095 nan 8.300 nan 0.000 0.565 109 E N 0.846 120.964 120.200 -0.138 0.000 2.320 109 E HA -0.205 4.148 4.350 0.004 0.000 0.234 109 E C -0.507 175.918 176.600 -0.291 0.000 1.183 109 E CA -0.179 56.116 56.400 -0.176 0.000 0.713 109 E CB -1.234 28.389 29.700 -0.128 0.000 1.226 109 E HN 0.105 nan 8.360 nan 0.000 0.382 110 I N 1.164 121.502 120.570 -0.387 0.000 2.517 110 I HA -0.026 4.147 4.170 0.004 0.000 0.285 110 I C 1.654 177.552 176.117 -0.364 0.000 1.106 110 I CA 0.852 61.825 61.300 -0.545 0.000 1.402 110 I CB 0.796 38.384 38.000 -0.688 0.000 1.399 110 I HN 0.197 nan 8.210 nan 0.000 0.535 111 S N 3.844 119.325 115.700 -0.365 0.000 2.666 111 S HA 0.638 5.110 4.470 0.004 0.000 0.239 111 S C 0.316 174.806 174.600 -0.185 0.000 1.031 111 S CA -0.047 58.018 58.200 -0.224 0.000 1.015 111 S CB 0.680 63.776 63.200 -0.175 0.000 0.981 111 S HN 0.762 nan 8.310 nan 0.000 0.547 112 A N 0.921 123.600 122.820 -0.235 0.000 2.594 112 A HA 0.722 5.044 4.320 0.004 0.000 0.296 112 A C -0.909 176.593 177.584 -0.137 0.000 1.061 112 A CA -0.455 51.499 52.037 -0.137 0.000 0.689 112 A CB 1.280 20.235 19.000 -0.075 0.000 1.280 112 A HN 1.147 nan 8.150 nan 0.000 0.406 113 V N -0.811 119.045 119.914 -0.097 0.000 2.962 113 V HA 0.944 5.067 4.120 0.004 0.000 0.313 113 V C -2.789 173.254 176.094 -0.085 0.000 1.099 113 V CA -2.091 60.139 62.300 -0.117 0.000 0.971 113 V CB 1.470 33.177 31.823 -0.193 0.000 1.028 113 V HN 0.805 nan 8.190 nan 0.000 0.430 114 P HA 0.424 nan 4.420 nan 0.000 0.274 114 P C -1.733 175.458 177.300 -0.182 0.000 1.231 114 P CA 0.075 62.993 63.100 -0.303 0.000 0.790 114 P CB 0.590 32.109 31.700 -0.301 0.000 0.951 115 Y N 0.622 120.623 120.300 -0.499 0.000 2.470 115 Y HA 0.508 5.061 4.550 0.003 0.000 0.341 115 Y C -1.453 174.257 175.900 -0.316 0.000 1.021 115 Y CA -0.994 56.942 58.100 -0.274 0.000 1.025 115 Y CB 1.446 39.793 38.460 -0.188 0.000 1.266 115 Y HN 0.161 nan 8.280 nan 0.000 0.448 116 F N 5.977 125.691 119.950 -0.394 0.000 2.469 116 F HA 0.668 5.197 4.527 0.004 0.000 0.332 116 F C -0.531 175.157 175.800 -0.187 0.000 1.103 116 F CA -0.742 57.149 58.000 -0.182 0.000 0.979 116 F CB 1.433 40.348 39.000 -0.142 0.000 1.137 116 F HN 0.207 nan 8.300 nan 0.000 0.463 117 I N 4.893 125.599 120.570 0.226 0.000 2.447 117 I HA 0.392 4.565 4.170 0.004 0.000 0.287 117 I C -0.837 175.389 176.117 0.182 0.000 1.023 117 I CA -0.485 60.920 61.300 0.175 0.000 1.083 117 I CB 1.894 39.984 38.000 0.151 0.000 1.245 117 I HN 0.400 nan 8.210 nan 0.000 0.434 118 I N 6.948 127.614 120.570 0.160 0.000 2.336 118 I HA 0.469 4.642 4.170 0.004 0.000 0.292 118 I C -0.351 175.845 176.117 0.132 0.000 0.991 118 I CA -0.477 60.904 61.300 0.136 0.000 1.227 118 I CB 1.558 39.620 38.000 0.103 0.000 1.366 118 I HN 0.385 nan 8.210 nan 0.000 0.466 119 I N 5.407 126.051 120.570 0.125 0.000 2.530 119 I HA 0.404 4.577 4.170 0.004 0.000 0.297 119 I C -0.857 175.358 176.117 0.163 0.000 1.011 119 I CA -0.634 60.751 61.300 0.143 0.000 1.107 119 I CB 2.044 40.124 38.000 0.133 0.000 1.285 119 I HN 0.563 nan 8.210 nan 0.000 0.436 120 H N 4.957 124.045 119.070 0.030 0.000 3.087 120 H HA 0.298 4.856 4.556 0.004 0.000 0.348 120 H C -0.974 174.360 175.328 0.009 0.000 1.092 120 H CA -1.013 55.037 56.048 0.004 0.000 1.285 120 H CB 1.138 30.899 29.762 -0.000 0.000 1.875 120 H HN 0.480 nan 8.280 nan 0.000 0.512 121 K N 3.776 123.890 120.400 -0.477 0.000 3.077 121 K HA -0.221 4.102 4.320 0.004 0.000 0.264 121 K C 0.776 177.300 176.600 -0.127 0.000 1.008 121 K CA 1.061 57.141 56.287 -0.346 0.000 0.740 121 K CB -1.573 30.679 32.500 -0.413 0.000 1.273 121 K HN 1.207 nan 8.250 nan 0.000 0.477 122 G N -0.832 107.927 108.800 -0.069 0.000 2.176 122 G HA2 -0.344 3.618 3.960 0.004 0.000 0.253 122 G HA3 -0.344 3.618 3.960 0.004 0.000 0.253 122 G C 0.107 175.031 174.900 0.040 0.000 0.979 122 G CA 0.743 45.837 45.100 -0.010 0.000 0.641 122 G HN 0.892 nan 8.290 nan 0.000 0.530 123 T N -1.881 112.709 114.554 0.060 0.000 2.883 123 T HA 0.727 5.079 4.350 0.004 0.000 0.296 123 T C -0.002 174.783 174.700 0.141 0.000 1.117 123 T CA -0.905 61.254 62.100 0.098 0.000 1.006 123 T CB 2.198 71.111 68.868 0.075 0.000 1.191 123 T HN 0.550 nan 8.240 nan 0.000 0.508 124 I N 2.812 123.482 120.570 0.167 0.000 2.452 124 I HA 0.147 4.320 4.170 0.004 0.000 0.287 124 I C 0.878 177.080 176.117 0.143 0.000 1.079 124 I CA -0.549 60.864 61.300 0.189 0.000 1.387 124 I CB 1.209 39.350 38.000 0.236 0.000 1.404 124 I HN 0.552 nan 8.210 nan 0.000 0.522 125 L N 6.524 127.827 121.223 0.133 0.000 2.168 125 L HA 0.219 4.561 4.340 0.004 0.000 0.203 125 L C 0.368 177.289 176.870 0.085 0.000 1.078 125 L CA 1.613 56.512 54.840 0.100 0.000 0.780 125 L CB -0.124 41.986 42.059 0.086 0.000 0.939 125 L HN 0.567 nan 8.230 nan 0.000 0.451 126 K N -0.307 120.150 120.400 0.095 0.000 2.557 126 K HA 0.410 4.732 4.320 0.004 0.000 0.261 126 K C -1.569 175.084 176.600 0.089 0.000 0.932 126 K CA -0.337 55.998 56.287 0.079 0.000 0.829 126 K CB 1.325 33.855 32.500 0.051 0.000 1.358 126 K HN 0.104 nan 8.250 nan 0.000 0.430 127 E N 2.652 122.896 120.200 0.074 0.000 2.212 127 E HA 0.602 4.955 4.350 0.004 0.000 0.268 127 E C -1.303 175.245 176.600 -0.086 0.000 0.902 127 E CA -1.272 55.132 56.400 0.007 0.000 0.779 127 E CB 2.291 32.077 29.700 0.142 0.000 1.172 127 E HN 0.348 nan 8.360 nan 0.000 0.409 128 L N 1.072 122.124 121.223 -0.285 0.000 2.464 128 L HA 0.267 4.609 4.340 0.004 0.000 0.266 128 L C -0.580 176.120 176.870 -0.284 0.000 0.965 128 L CA -0.188 54.562 54.840 -0.150 0.000 0.833 128 L CB 2.341 44.407 42.059 0.012 0.000 1.296 128 L HN 0.408 nan 8.230 nan 0.000 0.405 129 S N 3.735 119.400 115.700 -0.059 0.000 3.305 129 S HA 0.259 4.731 4.470 0.004 0.000 0.248 129 S C 0.849 175.528 174.600 0.131 0.000 1.288 129 S CA 0.128 58.388 58.200 0.101 0.000 1.249 129 S CB -1.203 62.103 63.200 0.177 0.000 1.116 129 S HN 1.088 nan 8.310 nan 0.000 0.465 130 G N 0.857 109.752 108.800 0.158 0.000 2.805 130 G HA2 0.032 3.994 3.960 0.004 0.000 0.342 130 G HA3 0.032 3.994 3.960 0.004 0.000 0.342 130 G C 0.633 175.635 174.900 0.170 0.000 0.140 130 G CA 0.136 45.372 45.100 0.226 0.000 1.233 130 G HN 0.927 nan 8.290 nan 0.000 0.490 131 A N 1.814 124.772 122.820 0.231 0.000 1.902 131 A HA 0.210 4.533 4.320 0.004 0.000 0.171 131 A C 0.426 178.111 177.584 0.168 0.000 2.094 131 A CA 0.795 52.928 52.037 0.160 0.000 1.626 131 A CB -0.039 19.031 19.000 0.117 0.000 1.568 131 A HN 0.779 nan 8.150 nan 0.000 0.280 132 D N 0.728 121.238 120.400 0.184 0.000 2.441 132 D HA 0.472 5.114 4.640 0.004 0.000 0.231 132 D C -2.032 174.376 176.300 0.179 0.000 1.073 132 D CA -1.489 52.600 54.000 0.148 0.000 0.850 132 D CB 1.893 42.758 40.800 0.108 0.000 1.062 132 D HN -0.007 nan 8.370 nan 0.000 0.524 133 P HA -0.139 nan 4.420 nan 0.000 0.216 133 P C 1.307 178.685 177.300 0.130 0.000 1.150 133 P CA 1.094 64.318 63.100 0.206 0.000 0.837 133 P CB 0.393 32.180 31.700 0.146 0.000 0.786 134 K N 0.381 120.826 120.400 0.075 0.000 2.057 134 K HA -0.213 4.110 4.320 0.004 0.000 0.207 134 K C 2.202 178.809 176.600 0.012 0.000 1.049 134 K CA 1.553 57.856 56.287 0.026 0.000 0.931 134 K CB -0.320 32.193 32.500 0.021 0.000 0.714 134 K HN 0.016 nan 8.250 nan 0.000 0.440 135 E N -0.645 119.581 120.200 0.044 0.000 2.077 135 E HA -0.236 4.117 4.350 0.004 0.000 0.193 135 E C 1.932 178.542 176.600 0.018 0.000 0.989 135 E CA 1.111 57.531 56.400 0.033 0.000 0.800 135 E CB -0.209 29.526 29.700 0.060 0.000 0.746 135 E HN 0.436 nan 8.360 nan 0.000 0.452 136 Y N 0.839 121.066 120.300 -0.122 0.000 2.145 136 Y HA -0.189 4.363 4.550 0.004 0.000 0.286 136 Y C 2.019 177.802 175.900 -0.195 0.000 1.145 136 Y CA 1.349 59.284 58.100 -0.274 0.000 1.148 136 Y CB -0.628 37.590 38.460 -0.403 0.000 0.981 136 Y HN -0.117 nan 8.280 nan 0.000 0.507 137 V N -0.405 119.251 119.914 -0.431 0.000 2.407 137 V HA -0.277 3.845 4.120 0.004 0.000 0.248 137 V C 2.729 178.655 176.094 -0.280 0.000 1.055 137 V CA 2.059 64.089 62.300 -0.450 0.000 1.049 137 V CB -1.150 30.528 31.823 -0.243 0.000 0.662 137 V HN 0.538 nan 8.190 nan 0.000 0.455 138 S N -0.174 115.424 115.700 -0.169 0.000 2.356 138 S HA -0.206 4.266 4.470 0.004 0.000 0.223 138 S C 1.961 176.490 174.600 -0.118 0.000 1.032 138 S CA 2.105 60.237 58.200 -0.112 0.000 1.005 138 S CB -0.331 62.830 63.200 -0.065 0.000 0.867 138 S HN 0.440 nan 8.310 nan 0.000 0.449 139 L N 1.267 122.415 121.223 -0.125 0.000 2.027 139 L HA 0.092 4.434 4.340 0.004 0.000 0.206 139 L C 2.183 178.974 176.870 -0.132 0.000 1.074 139 L CA 1.677 56.457 54.840 -0.100 0.000 0.745 139 L CB -0.851 41.170 42.059 -0.063 0.000 0.898 139 L HN 0.441 nan 8.230 nan 0.000 0.433 140 L N -0.320 120.764 121.223 -0.232 0.000 2.042 140 L HA -0.185 4.157 4.340 0.004 0.000 0.210 140 L C 2.426 179.202 176.870 -0.156 0.000 1.076 140 L CA 1.800 56.510 54.840 -0.218 0.000 0.749 140 L CB -0.884 40.945 42.059 -0.384 0.000 0.893 140 L HN 0.336 nan 8.230 nan 0.000 0.432 141 E N -0.085 120.019 120.200 -0.159 0.000 2.106 141 E HA -0.102 4.250 4.350 0.004 0.000 0.192 141 E C 0.726 177.271 176.600 -0.091 0.000 0.984 141 E CA 0.511 56.843 56.400 -0.113 0.000 0.806 141 E CB -0.474 29.162 29.700 -0.107 0.000 0.750 141 E HN 0.574 nan 8.360 nan 0.000 0.458 145 N N 1.253 119.904 118.700 -0.081 0.000 2.188 145 N HA -0.074 4.668 4.740 0.004 0.000 0.184 145 N C 1.109 176.579 175.510 -0.068 0.000 1.018 145 N CA 1.632 54.643 53.050 -0.065 0.000 0.858 145 N CB 0.151 38.605 38.487 -0.055 0.000 0.989 145 N HN 0.055 nan 8.380 nan 0.000 0.426 146 S N 0.247 115.899 115.700 -0.080 0.000 2.402 146 S HA -0.087 4.385 4.470 0.004 0.000 0.229 146 S C 1.972 176.515 174.600 -0.095 0.000 1.021 146 S CA 1.201 59.356 58.200 -0.075 0.000 0.974 146 S CB -0.109 63.047 63.200 -0.072 0.000 0.800 146 S HN 0.485 nan 8.310 nan 0.000 0.484 147 V N -0.326 119.494 119.914 -0.157 0.000 3.406 147 V HA 0.183 4.305 4.120 0.004 0.000 0.263 147 V C 0.467 176.504 176.094 -0.095 0.000 1.172 147 V CA -0.065 62.109 62.300 -0.211 0.000 1.140 147 V CB -0.639 30.829 31.823 -0.593 0.000 0.784 147 V HN 0.181 nan 8.190 nan 0.000 0.467 148 N N 0.000 118.656 118.700 -0.074 0.000 1.763 148 N HA 0.000 4.742 4.740 0.004 0.000 0.220 148 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 148 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667