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 3f1z_1_E DATA FIRST_RESID 36 DATA SEQUENCE QPGDDAVASX QTYSVAQFLQ PFTLNPAKAS SDYLGKWVKV RGVIVDIRRK DATA SEQUENCE SGIAGSYYFI VTXRDEQNKT DKRLTFNFGS HNSADVEALS NGSVATIVGQ DATA SEQUENCE VHQVQDSTIP TLQNPKVVK 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 175.722 176.000 -0.463 0.000 1.003 36 Q CA 0.000 55.578 55.803 -0.375 0.000 1.022 36 Q CB 0.000 28.541 28.738 -0.328 0.000 1.108 37 P HA 0.269 nan 4.420 nan 0.000 0.261 37 P C -0.352 176.798 177.300 -0.250 0.000 1.183 37 P CA 0.542 63.356 63.100 -0.477 0.000 0.761 37 P CB 0.391 31.766 31.700 -0.542 0.000 0.785 38 G N 1.640 110.341 108.800 -0.165 0.000 2.476 38 G HA2 0.037 3.997 3.960 0.000 0.000 0.269 38 G HA3 0.037 3.997 3.960 0.000 0.000 0.269 38 G C 0.583 175.439 174.900 -0.074 0.000 1.195 38 G CA -0.542 44.499 45.100 -0.099 0.000 0.843 38 G HN 0.428 nan 8.290 nan 0.000 0.545 39 D N 0.309 120.678 120.400 -0.052 0.000 2.203 39 D HA -0.171 4.469 4.640 0.000 0.000 0.199 39 D C 1.939 178.222 176.300 -0.028 0.000 0.997 39 D CA 1.719 55.697 54.000 -0.036 0.000 0.863 39 D CB 0.166 40.951 40.800 -0.026 0.000 0.928 39 D HN 0.661 nan 8.370 nan 0.000 0.458 40 D N 0.400 120.783 120.400 -0.028 0.000 2.240 40 D HA 0.025 4.665 4.640 0.000 0.000 0.206 40 D C 1.943 178.231 176.300 -0.020 0.000 0.963 40 D CA 0.936 54.924 54.000 -0.020 0.000 0.863 40 D CB -0.329 40.461 40.800 -0.016 0.000 0.973 40 D HN 0.072 nan 8.370 nan 0.000 0.501 41 A N 1.099 123.900 122.820 -0.032 0.000 1.933 41 A HA -0.065 4.255 4.320 0.000 0.000 0.218 41 A C 2.590 180.161 177.584 -0.022 0.000 1.175 41 A CA 1.591 53.609 52.037 -0.031 0.000 0.628 41 A CB -0.885 18.082 19.000 -0.056 0.000 0.814 41 A HN 0.170 nan 8.150 nan 0.000 0.444 42 V N -0.087 119.808 119.914 -0.031 0.000 2.255 42 V HA -0.302 3.818 4.120 0.000 0.000 0.247 42 V C 3.094 179.191 176.094 0.005 0.000 1.051 42 V CA 2.085 64.377 62.300 -0.013 0.000 1.018 42 V CB -1.335 30.475 31.823 -0.022 0.000 0.641 42 V HN 0.641 nan 8.190 nan 0.000 0.445 43 A N 0.414 123.233 122.820 -0.002 0.000 1.927 43 A HA -0.206 4.114 4.320 0.000 0.000 0.220 43 A C 1.799 179.388 177.584 0.009 0.000 1.185 43 A CA 2.136 54.175 52.037 0.003 0.000 0.639 43 A CB -0.721 18.278 19.000 -0.002 0.000 0.820 43 A HN 0.729 nan 8.150 nan 0.000 0.451 47 T N 1.955 116.475 114.554 -0.055 0.000 2.794 47 T HA 0.586 4.936 4.350 0.000 0.000 0.280 47 T C -1.283 173.381 174.700 -0.059 0.000 0.987 47 T CA -0.265 61.844 62.100 0.015 0.000 0.993 47 T CB 0.278 69.163 68.868 0.029 0.000 0.939 47 T HN 0.333 nan 8.240 nan 0.000 0.449 48 Y N 1.431 121.780 120.300 0.081 0.000 2.387 48 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 48 Y C 1.140 177.099 175.900 0.099 0.000 1.067 48 Y CA -0.927 57.239 58.100 0.111 0.000 1.114 48 Y CB 1.303 39.858 38.460 0.158 0.000 1.208 48 Y HN 0.701 nan 8.280 nan 0.000 0.458 49 S N 0.011 115.863 115.700 0.254 0.000 2.645 49 S HA 0.246 4.716 4.470 0.000 0.000 0.266 49 S C 0.875 175.618 174.600 0.238 0.000 1.258 49 S CA -0.708 57.607 58.200 0.191 0.000 0.990 49 S CB 1.053 64.333 63.200 0.134 0.000 0.967 49 S HN 0.464 nan 8.310 nan 0.000 0.556 50 V N 1.508 121.532 119.914 0.183 0.000 2.295 50 V HA -0.153 3.967 4.120 0.000 0.000 0.246 50 V C 2.992 179.185 176.094 0.165 0.000 1.049 50 V CA 2.329 64.739 62.300 0.183 0.000 1.024 50 V CB -1.807 30.097 31.823 0.134 0.000 0.648 50 V HN 1.013 nan 8.190 nan 0.000 0.447 51 A N -0.797 122.100 122.820 0.128 0.000 1.883 51 A HA -0.266 4.054 4.320 0.000 0.000 0.217 51 A C 2.191 179.849 177.584 0.123 0.000 1.186 51 A CA 1.785 53.882 52.037 0.099 0.000 0.624 51 A CB -0.477 18.570 19.000 0.079 0.000 0.822 51 A HN 0.546 nan 8.150 nan 0.000 0.444 52 Q N -1.807 118.103 119.800 0.183 0.000 2.119 52 Q HA -0.119 4.222 4.340 0.000 0.000 0.201 52 Q C 1.887 178.082 176.000 0.326 0.000 0.972 52 Q CA 1.310 57.259 55.803 0.243 0.000 0.847 52 Q CB -0.408 28.491 28.738 0.268 0.000 0.903 52 Q HN 0.762 nan 8.270 nan 0.000 0.433 53 F N 0.812 120.857 119.950 0.159 0.000 2.259 53 F HA -0.044 4.483 4.527 0.000 0.000 0.298 53 F C 1.717 177.487 175.800 -0.049 0.000 1.088 53 F CA 0.798 58.747 58.000 -0.085 0.000 1.358 53 F CB -0.004 38.846 39.000 -0.250 0.000 1.040 53 F HN -0.059 nan 8.300 nan 0.000 0.505 54 L N 0.146 121.284 121.223 -0.142 0.000 2.509 54 L HA -0.063 4.277 4.340 0.000 0.000 0.222 54 L C 2.447 179.293 176.870 -0.041 0.000 1.123 54 L CA 0.313 55.051 54.840 -0.170 0.000 0.856 54 L CB -0.711 41.292 42.059 -0.092 0.000 0.985 54 L HN 0.227 nan 8.230 nan 0.000 0.456 55 Q N 1.789 121.576 119.800 -0.021 0.000 2.014 55 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 55 Q C -0.641 175.337 176.000 -0.036 0.000 0.993 55 Q CA 2.165 57.967 55.803 -0.001 0.000 0.850 55 Q CB -1.114 27.646 28.738 0.036 0.000 0.916 55 Q HN 0.307 nan 8.270 nan 0.000 0.417 56 P HA -0.109 nan 4.420 nan 0.000 0.220 56 P C 1.077 178.204 177.300 -0.287 0.000 1.148 56 P CA 1.098 64.087 63.100 -0.184 0.000 0.803 56 P CB -0.436 31.132 31.700 -0.219 0.000 0.782 57 F N -0.049 119.769 119.950 -0.220 0.000 2.325 57 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 57 F C 2.413 178.138 175.800 -0.125 0.000 1.090 57 F CA 1.313 59.195 58.000 -0.197 0.000 1.392 57 F CB -1.396 37.427 39.000 -0.295 0.000 1.053 57 F HN -0.108 nan 8.300 nan 0.000 0.521 58 T N 0.211 114.792 114.554 0.046 0.000 2.857 58 T HA -0.094 4.256 4.350 0.000 0.000 0.266 58 T C 1.942 176.639 174.700 -0.004 0.000 1.048 58 T CA 0.798 62.908 62.100 0.018 0.000 1.139 58 T CB -0.215 68.658 68.868 0.009 0.000 0.874 58 T HN -0.027 nan 8.240 nan 0.000 0.455 59 L N 1.052 122.260 121.223 -0.026 0.000 2.044 59 L HA 0.251 4.592 4.340 0.000 0.000 0.205 59 L C 0.853 177.700 176.870 -0.038 0.000 1.075 59 L CA 1.402 56.224 54.840 -0.031 0.000 0.747 59 L CB -0.363 41.673 42.059 -0.038 0.000 0.903 59 L HN 0.219 nan 8.230 nan 0.000 0.435 60 N N -1.329 117.331 118.700 -0.067 0.000 2.747 60 N HA 0.129 4.869 4.740 0.000 0.000 0.262 60 N C -2.384 173.066 175.510 -0.099 0.000 1.261 60 N CA -0.992 52.020 53.050 -0.064 0.000 0.809 60 N CB 1.442 39.891 38.487 -0.064 0.000 1.450 60 N HN -0.165 nan 8.380 nan 0.000 0.560 61 P HA -0.004 nan 4.420 nan 0.000 0.225 61 P C 0.973 178.267 177.300 -0.011 0.000 1.148 61 P CA 0.683 63.797 63.100 0.023 0.000 0.779 61 P CB 0.412 32.192 31.700 0.133 0.000 0.780 62 A N 0.686 123.491 122.820 -0.025 0.000 1.872 62 A HA -0.146 4.174 4.320 0.000 0.000 0.214 62 A C 2.395 179.950 177.584 -0.049 0.000 1.187 62 A CA 1.825 53.850 52.037 -0.019 0.000 0.614 62 A CB -1.050 17.941 19.000 -0.015 0.000 0.826 62 A HN 0.134 nan 8.150 nan 0.000 0.442 63 K N -0.047 120.306 120.400 -0.077 0.000 2.002 63 K HA -0.069 4.251 4.320 0.000 0.000 0.209 63 K C 2.102 178.619 176.600 -0.138 0.000 1.048 63 K CA 1.542 57.774 56.287 -0.091 0.000 0.930 63 K CB -0.434 32.015 32.500 -0.085 0.000 0.714 63 K HN 0.297 nan 8.250 nan 0.000 0.438 64 A N 0.395 123.049 122.820 -0.277 0.000 1.908 64 A HA -0.212 4.108 4.320 0.000 0.000 0.218 64 A C 2.265 179.690 177.584 -0.265 0.000 1.181 64 A CA 2.287 54.026 52.037 -0.496 0.000 0.627 64 A CB -1.130 16.983 19.000 -1.479 0.000 0.818 64 A HN 0.491 nan 8.150 nan 0.000 0.445 65 S N -0.616 115.005 115.700 -0.130 0.000 2.368 65 S HA -0.166 4.304 4.470 0.000 0.000 0.225 65 S C 2.373 177.021 174.600 0.080 0.000 1.030 65 S CA 2.063 60.337 58.200 0.123 0.000 0.999 65 S CB -0.468 62.814 63.200 0.137 0.000 0.844 65 S HN 0.760 nan 8.310 nan 0.000 0.459 66 S N 0.684 116.390 115.700 0.010 0.000 2.383 66 S HA -0.102 4.368 4.470 0.000 0.000 0.227 66 S C 1.431 176.012 174.600 -0.032 0.000 1.026 66 S CA 1.552 59.747 58.200 -0.008 0.000 0.981 66 S CB -0.666 62.518 63.200 -0.027 0.000 0.818 66 S HN 0.565 nan 8.310 nan 0.000 0.472 67 D N -0.247 120.112 120.400 -0.067 0.000 2.277 67 D HA 0.039 4.679 4.640 0.000 0.000 0.208 67 D C 0.781 176.892 176.300 -0.315 0.000 0.962 67 D CA 0.921 54.803 54.000 -0.197 0.000 0.865 67 D CB -0.183 40.446 40.800 -0.285 0.000 0.939 67 D HN 0.602 nan 8.370 nan 0.000 0.510 68 Y N -0.168 120.127 120.300 -0.009 0.000 2.467 68 Y HA 0.201 4.751 4.550 0.000 0.000 0.250 68 Y C 0.540 176.472 175.900 0.052 0.000 1.155 68 Y CA -0.798 57.340 58.100 0.063 0.000 1.249 68 Y CB 0.331 38.888 38.460 0.162 0.000 1.146 68 Y HN -0.148 nan 8.280 nan 0.000 0.524 69 L N 1.110 122.402 121.223 0.116 0.000 2.628 69 L HA 0.216 4.556 4.340 0.000 0.000 0.274 69 L C 1.273 178.149 176.870 0.009 0.000 1.209 69 L CA 1.107 55.984 54.840 0.061 0.000 0.930 69 L CB -0.130 41.941 42.059 0.021 0.000 1.183 69 L HN 0.524 nan 8.230 nan 0.000 0.492 70 G N 2.885 111.668 108.800 -0.028 0.000 2.184 70 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 70 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 70 G C 0.580 175.404 174.900 -0.126 0.000 0.975 70 G CA 0.553 45.595 45.100 -0.097 0.000 0.642 70 G HN 0.604 nan 8.290 nan 0.000 0.536 71 K N -0.938 119.432 120.400 -0.050 0.000 2.098 71 K HA 0.497 4.817 4.320 0.000 0.000 0.257 71 K C -0.487 176.049 176.600 -0.105 0.000 0.999 71 K CA -0.665 55.634 56.287 0.019 0.000 0.924 71 K CB 0.853 33.436 32.500 0.139 0.000 1.028 71 K HN 0.168 nan 8.250 nan 0.000 0.466 72 W N 1.644 123.006 121.300 0.104 0.000 2.433 72 W HA 0.360 5.020 4.660 0.000 0.000 0.315 72 W C -0.357 176.208 176.519 0.075 0.000 1.087 72 W CA -0.613 56.774 57.345 0.070 0.000 1.205 72 W CB 1.290 30.786 29.460 0.060 0.000 1.288 72 W HN 0.210 nan 8.180 nan 0.000 0.504 73 V N 0.532 120.560 119.914 0.189 0.000 2.914 73 V HA 0.632 4.752 4.120 0.000 0.000 0.314 73 V C -0.853 175.292 176.094 0.086 0.000 1.084 73 V CA -1.786 60.562 62.300 0.080 0.000 0.963 73 V CB 1.879 33.511 31.823 -0.320 0.000 1.025 73 V HN 0.524 nan 8.190 nan 0.000 0.432 74 K N 2.636 123.140 120.400 0.172 0.000 2.449 74 K HA 0.736 5.056 4.320 0.000 0.000 0.257 74 K C -1.559 175.148 176.600 0.179 0.000 0.989 74 K CA -0.481 55.901 56.287 0.159 0.000 0.916 74 K CB 1.672 34.263 32.500 0.152 0.000 1.136 74 K HN 0.753 nan 8.250 nan 0.000 0.439 75 V N 4.215 124.203 119.914 0.124 0.000 2.628 75 V HA 0.519 4.639 4.120 0.000 0.000 0.306 75 V C -0.320 175.854 176.094 0.132 0.000 1.045 75 V CA -0.971 61.416 62.300 0.145 0.000 0.905 75 V CB 1.620 33.509 31.823 0.110 0.000 0.997 75 V HN 0.746 nan 8.190 nan 0.000 0.436 76 R N 1.957 122.534 120.500 0.128 0.000 2.599 76 R HA 0.798 5.138 4.340 0.000 0.000 0.295 76 R C -0.253 176.102 176.300 0.093 0.000 0.963 76 R CA 0.018 56.169 56.100 0.086 0.000 0.883 76 R CB 2.041 32.383 30.300 0.069 0.000 1.171 76 R HN 1.015 nan 8.270 nan 0.000 0.450 77 G N 1.254 110.096 108.800 0.069 0.000 2.430 77 G HA2 0.284 4.244 3.960 0.000 0.000 0.300 77 G HA3 0.284 4.244 3.960 0.000 0.000 0.300 77 G C -1.757 173.169 174.900 0.044 0.000 1.330 77 G CA -0.615 44.527 45.100 0.069 0.000 0.813 77 G HN 0.399 nan 8.290 nan 0.000 0.487 78 V N 1.675 121.615 119.914 0.044 0.000 2.432 78 V HA 0.337 4.457 4.120 0.000 0.000 0.275 78 V C 0.281 176.394 176.094 0.032 0.000 1.043 78 V CA -0.818 61.499 62.300 0.028 0.000 0.925 78 V CB 1.250 33.088 31.823 0.026 0.000 0.985 78 V HN 0.502 nan 8.190 nan 0.000 0.466 79 I N 6.008 126.586 120.570 0.014 0.000 2.556 79 I HA 0.062 4.232 4.170 0.000 0.000 0.284 79 I C 1.073 177.202 176.117 0.019 0.000 1.114 79 I CA 0.582 61.891 61.300 0.016 0.000 1.418 79 I CB 1.219 39.208 38.000 -0.017 0.000 1.394 79 I HN 0.612 nan 8.210 nan 0.000 0.552 80 V N 1.301 121.236 119.914 0.034 0.000 3.612 80 V HA 0.404 4.524 4.120 0.000 0.000 0.268 80 V C 0.158 176.269 176.094 0.028 0.000 1.365 80 V CA 0.135 62.453 62.300 0.029 0.000 1.044 80 V CB 0.561 32.405 31.823 0.034 0.000 0.820 80 V HN 0.708 nan 8.190 nan 0.000 0.444 81 D N -0.533 119.889 120.400 0.038 0.000 2.927 81 D HA 0.650 5.290 4.640 0.000 0.000 0.219 81 D C -1.356 174.969 176.300 0.043 0.000 1.248 81 D CA -0.194 53.828 54.000 0.037 0.000 0.861 81 D CB 2.232 43.060 40.800 0.046 0.000 1.677 81 D HN 0.256 nan 8.370 nan 0.000 0.511 82 I N 2.877 123.462 120.570 0.025 0.000 2.498 82 I HA 0.584 4.754 4.170 0.000 0.000 0.290 82 I C -0.488 175.658 176.117 0.048 0.000 1.032 82 I CA -0.753 60.560 61.300 0.021 0.000 1.073 82 I CB 2.056 40.033 38.000 -0.039 0.000 1.251 82 I HN 0.220 nan 8.210 nan 0.000 0.426 83 R N 4.654 125.215 120.500 0.102 0.000 2.604 83 R HA 0.424 4.764 4.340 0.000 0.000 0.261 83 R C -1.473 174.907 176.300 0.133 0.000 1.080 83 R CA -0.838 55.316 56.100 0.091 0.000 0.917 83 R CB 2.247 32.575 30.300 0.046 0.000 1.252 83 R HN 0.683 nan 8.270 nan 0.000 0.456 84 R N 3.347 123.880 120.500 0.056 0.000 2.312 84 R HA 0.380 4.720 4.340 0.000 0.000 0.311 84 R C -0.958 175.165 176.300 -0.295 0.000 1.004 84 R CA -0.375 55.627 56.100 -0.164 0.000 0.902 84 R CB 0.967 31.181 30.300 -0.142 0.000 1.073 84 R HN 0.465 nan 8.270 nan 0.000 0.457 85 K N 2.185 122.259 120.400 -0.544 0.000 2.371 85 K HA 0.263 4.583 4.320 0.000 0.000 0.251 85 K C -0.813 175.524 176.600 -0.439 0.000 0.934 85 K CA -0.874 55.078 56.287 -0.559 0.000 0.798 85 K CB 2.335 34.313 32.500 -0.869 0.000 1.204 85 K HN 0.565 nan 8.250 nan 0.000 0.427 86 S N 0.783 116.380 115.700 -0.173 0.000 2.549 86 S HA 0.222 4.692 4.470 0.000 0.000 0.283 86 S C 0.378 175.054 174.600 0.127 0.000 1.320 86 S CA -0.436 57.757 58.200 -0.012 0.000 1.058 86 S CB 0.868 64.071 63.200 0.006 0.000 0.882 86 S HN 0.710 nan 8.310 nan 0.000 0.498 87 G N 1.463 110.374 108.800 0.184 0.000 2.552 87 G HA2 0.667 4.627 3.960 0.000 0.000 0.324 87 G HA3 0.667 4.627 3.960 0.000 0.000 0.324 87 G C -0.476 174.502 174.900 0.129 0.000 1.217 87 G CA -0.975 44.270 45.100 0.243 0.000 0.989 87 G HN 0.644 nan 8.290 nan 0.000 0.490 88 I N 0.597 121.220 120.570 0.089 0.000 2.662 88 I HA 0.398 4.568 4.170 0.000 0.000 0.291 88 I C 1.136 177.278 176.117 0.042 0.000 1.046 88 I CA 0.292 61.622 61.300 0.050 0.000 1.361 88 I CB 1.515 39.530 38.000 0.025 0.000 1.429 88 I HN 0.836 nan 8.210 nan 0.000 0.558 89 A N 4.784 127.624 122.820 0.034 0.000 2.416 89 A HA -0.020 4.300 4.320 0.000 0.000 0.293 89 A C 1.312 178.917 177.584 0.036 0.000 1.452 89 A CA 0.660 52.714 52.037 0.029 0.000 0.738 89 A CB -1.985 17.026 19.000 0.018 0.000 1.123 89 A HN 1.917 nan 8.150 nan 0.000 0.389 90 G N -1.276 107.552 108.800 0.047 0.000 2.175 90 G HA2 -0.027 3.933 3.960 0.000 0.000 0.265 90 G HA3 -0.027 3.933 3.960 0.000 0.000 0.265 90 G C 0.795 175.744 174.900 0.081 0.000 0.979 90 G CA 1.625 46.760 45.100 0.059 0.000 0.663 90 G HN 2.654 nan 8.290 nan 0.000 0.533 91 S N -0.656 115.091 115.700 0.078 0.000 2.758 91 S HA 0.919 5.389 4.470 0.000 0.000 0.292 91 S C -0.354 174.336 174.600 0.151 0.000 1.131 91 S CA -0.152 58.084 58.200 0.060 0.000 0.997 91 S CB 2.038 65.248 63.200 0.017 0.000 1.111 91 S HN 1.674 nan 8.310 nan 0.000 0.552 92 Y N -2.002 118.321 120.300 0.037 0.000 2.597 92 Y HA 0.805 5.355 4.550 0.000 0.000 0.340 92 Y C -1.107 174.784 175.900 -0.015 0.000 1.097 92 Y CA -1.699 56.371 58.100 -0.050 0.000 1.037 92 Y CB 0.536 38.882 38.460 -0.189 0.000 1.305 92 Y HN 0.964 nan 8.280 nan 0.000 0.463 93 Y N -0.627 119.579 120.300 -0.158 0.000 2.728 93 Y HA 0.873 5.423 4.550 -0.000 0.000 0.330 93 Y C -2.293 173.408 175.900 -0.332 0.000 1.234 93 Y CA -2.755 55.222 58.100 -0.205 0.000 1.070 93 Y CB 1.328 39.770 38.460 -0.030 0.000 1.300 93 Y HN 0.542 nan 8.280 nan 0.000 0.467 94 F N 1.391 121.476 119.950 0.225 0.000 2.577 94 F HA 0.686 5.213 4.527 0.000 0.000 0.318 94 F C -0.802 175.162 175.800 0.273 0.000 1.065 94 F CA -1.066 57.002 58.000 0.113 0.000 0.929 94 F CB 2.100 41.152 39.000 0.087 0.000 1.237 94 F HN 0.225 nan 8.300 nan 0.000 0.468 95 I N 3.319 124.105 120.570 0.360 0.000 2.418 95 I HA 0.387 4.557 4.170 0.000 0.000 0.287 95 I C -0.821 175.465 176.117 0.281 0.000 1.008 95 I CA -0.708 60.795 61.300 0.337 0.000 1.104 95 I CB 1.508 39.649 38.000 0.235 0.000 1.264 95 I HN 0.214 nan 8.210 nan 0.000 0.438 96 V N 6.491 126.617 119.914 0.353 0.000 2.384 96 V HA 0.499 4.619 4.120 0.000 0.000 0.287 96 V C 0.392 176.674 176.094 0.314 0.000 1.020 96 V CA -0.225 62.233 62.300 0.263 0.000 0.850 96 V CB 1.971 33.942 31.823 0.247 0.000 0.987 96 V HN 0.827 nan 8.190 nan 0.000 0.436 100 D N 0.789 121.230 120.400 0.068 0.000 2.450 100 D HA -0.026 4.614 4.640 0.000 0.000 0.247 100 D C 0.831 177.164 176.300 0.056 0.000 1.162 100 D CA 0.222 54.264 54.000 0.070 0.000 0.879 100 D CB 1.208 42.047 40.800 0.065 0.000 1.163 100 D HN 0.611 nan 8.370 nan 0.000 0.472 101 E N 1.823 122.056 120.200 0.056 0.000 2.171 101 E HA -0.234 4.116 4.350 0.000 0.000 0.197 101 E C 0.616 177.238 176.600 0.036 0.000 0.997 101 E CA 1.046 57.472 56.400 0.043 0.000 0.810 101 E CB 0.266 29.992 29.700 0.043 0.000 0.738 101 E HN 0.539 nan 8.360 nan 0.000 0.467 102 Q N -0.085 119.738 119.800 0.038 0.000 2.172 102 Q HA 0.107 4.447 4.340 0.000 0.000 0.217 102 Q C -0.310 175.708 176.000 0.031 0.000 0.832 102 Q CA -0.166 55.656 55.803 0.032 0.000 1.010 102 Q CB 0.834 29.591 28.738 0.032 0.000 1.133 102 Q HN 0.231 nan 8.270 nan 0.000 0.489 103 N N 0.911 119.631 118.700 0.033 0.000 2.708 103 N HA -0.181 4.559 4.740 0.000 0.000 0.249 103 N C 0.595 176.123 175.510 0.031 0.000 1.097 103 N CA 0.559 53.627 53.050 0.031 0.000 0.710 103 N CB -0.480 38.022 38.487 0.024 0.000 1.032 103 N HN 0.108 nan 8.380 nan 0.000 0.551 104 K N -0.284 120.138 120.400 0.037 0.000 2.362 104 K HA 0.083 4.403 4.320 0.000 0.000 0.200 104 K C 0.945 177.567 176.600 0.036 0.000 1.046 104 K CA 0.732 57.042 56.287 0.037 0.000 0.952 104 K CB 0.201 32.728 32.500 0.045 0.000 0.753 104 K HN 0.480 nan 8.250 nan 0.000 0.466 105 T N -0.630 113.946 114.554 0.036 0.000 2.868 105 T HA 0.204 4.554 4.350 0.000 0.000 0.306 105 T C -0.709 174.008 174.700 0.027 0.000 1.224 105 T CA -0.707 61.411 62.100 0.030 0.000 1.012 105 T CB 1.266 70.153 68.868 0.031 0.000 1.221 105 T HN 0.053 nan 8.240 nan 0.000 0.499 106 D N 1.388 121.800 120.400 0.020 0.000 2.354 106 D HA 0.137 4.778 4.640 0.000 0.000 0.209 106 D C 0.316 176.626 176.300 0.017 0.000 1.015 106 D CA 0.173 54.185 54.000 0.019 0.000 0.867 106 D CB 0.009 40.818 40.800 0.015 0.000 0.933 106 D HN 0.406 nan 8.370 nan 0.000 0.520 107 K N 0.959 121.367 120.400 0.013 0.000 2.382 107 K HA 0.229 4.549 4.320 0.000 0.000 0.275 107 K C 0.336 176.944 176.600 0.013 0.000 1.009 107 K CA -0.294 55.995 56.287 0.004 0.000 0.970 107 K CB 0.940 33.434 32.500 -0.010 0.000 0.934 107 K HN -0.077 nan 8.250 nan 0.000 0.479 108 R N 1.706 122.212 120.500 0.009 0.000 2.732 108 R HA 0.408 4.748 4.340 0.000 0.000 0.278 108 R C -0.660 175.644 176.300 0.006 0.000 0.976 108 R CA -1.190 54.925 56.100 0.026 0.000 0.963 108 R CB 0.774 31.095 30.300 0.035 0.000 1.150 108 R HN 0.378 nan 8.270 nan 0.000 0.478 109 L N 1.009 122.250 121.223 0.030 0.000 2.307 109 L HA 0.471 4.811 4.340 0.000 0.000 0.284 109 L C -0.222 176.642 176.870 -0.011 0.000 1.023 109 L CA 0.026 54.844 54.840 -0.035 0.000 0.810 109 L CB 1.709 43.758 42.059 -0.017 0.000 1.231 109 L HN 0.813 nan 8.230 nan 0.000 0.423 110 T N 0.994 115.482 114.554 -0.110 0.000 2.918 110 T HA 0.714 5.064 4.350 0.000 0.000 0.286 110 T C -0.563 174.025 174.700 -0.188 0.000 1.026 110 T CA -0.466 61.638 62.100 0.007 0.000 1.031 110 T CB 1.058 69.945 68.868 0.031 0.000 1.046 110 T HN 0.257 nan 8.240 nan 0.000 0.479 111 F N 1.582 121.558 119.950 0.043 0.000 2.529 111 F HA 0.504 5.030 4.527 -0.000 0.000 0.320 111 F C 0.225 176.060 175.800 0.058 0.000 1.118 111 F CA -1.127 56.856 58.000 -0.028 0.000 0.915 111 F CB 1.989 40.975 39.000 -0.023 0.000 1.161 111 F HN 0.580 nan 8.300 nan 0.000 0.445 112 N N 3.477 122.233 118.700 0.093 0.000 2.469 112 N HA 0.313 5.053 4.740 0.000 0.000 0.253 112 N C -1.675 173.897 175.510 0.104 0.000 0.970 112 N CA -0.304 52.846 53.050 0.166 0.000 0.940 112 N CB 0.258 38.756 38.487 0.019 0.000 1.128 112 N HN 0.327 nan 8.380 nan 0.000 0.503 113 F N 1.210 121.308 119.950 0.247 0.000 2.415 113 F HA 0.478 5.005 4.527 -0.000 0.000 0.348 113 F C 1.526 177.468 175.800 0.236 0.000 1.119 113 F CA -0.577 57.539 58.000 0.193 0.000 1.069 113 F CB 1.466 40.573 39.000 0.178 0.000 1.124 113 F HN 0.391 nan 8.300 nan 0.000 0.472 114 G N 0.921 109.863 108.800 0.236 0.000 2.636 114 G HA2 0.246 4.206 3.960 0.000 0.000 0.246 114 G HA3 0.246 4.206 3.960 0.000 0.000 0.246 114 G C 0.899 175.853 174.900 0.091 0.000 1.216 114 G CA -0.027 45.170 45.100 0.163 0.000 0.854 114 G HN 0.763 nan 8.290 nan 0.000 0.572 115 S N -0.311 115.366 115.700 -0.038 0.000 2.387 115 S HA -0.279 4.191 4.470 0.000 0.000 0.230 115 S C 1.891 176.533 174.600 0.071 0.000 1.035 115 S CA 2.086 60.176 58.200 -0.184 0.000 1.014 115 S CB -0.797 61.919 63.200 -0.806 0.000 0.836 115 S HN 0.943 nan 8.310 nan 0.000 0.466 116 H N 0.243 119.355 119.070 0.070 0.000 2.560 116 H HA 0.256 4.811 4.556 -0.000 0.000 0.283 116 H C 1.226 176.632 175.328 0.130 0.000 1.028 116 H CA 1.067 57.170 56.048 0.092 0.000 1.221 116 H CB -0.389 29.413 29.762 0.067 0.000 1.363 116 H HN 0.390 nan 8.280 nan 0.000 0.594 117 N N 0.406 118.953 118.700 -0.256 0.000 2.467 117 N HA 0.016 4.756 4.740 0.000 0.000 0.278 117 N C 0.949 176.408 175.510 -0.086 0.000 1.306 117 N CA 0.436 53.417 53.050 -0.115 0.000 0.905 117 N CB 0.234 38.681 38.487 -0.067 0.000 1.236 117 N HN 0.467 nan 8.380 nan 0.000 0.509 118 S N -1.292 114.403 115.700 -0.009 0.000 2.402 118 S HA -0.057 4.413 4.470 0.000 0.000 0.229 118 S C 2.036 176.497 174.600 -0.232 0.000 1.021 118 S CA 0.819 58.932 58.200 -0.145 0.000 0.974 118 S CB -0.172 63.152 63.200 0.207 0.000 0.800 118 S HN 0.247 nan 8.310 nan 0.000 0.484 119 A N 2.099 124.851 122.820 -0.113 0.000 1.933 119 A HA -0.115 4.205 4.320 0.000 0.000 0.218 119 A C 1.940 179.418 177.584 -0.176 0.000 1.175 119 A CA 1.792 53.761 52.037 -0.113 0.000 0.628 119 A CB -0.927 18.043 19.000 -0.050 0.000 0.814 119 A HN 0.494 nan 8.150 nan 0.000 0.444 120 D N -0.475 119.803 120.400 -0.203 0.000 2.097 120 D HA -0.087 4.553 4.640 0.000 0.000 0.197 120 D C 2.028 178.068 176.300 -0.434 0.000 0.984 120 D CA 1.386 55.237 54.000 -0.248 0.000 0.826 120 D CB -0.282 40.417 40.800 -0.169 0.000 0.973 120 D HN 0.193 nan 8.370 nan 0.000 0.460 121 V N 0.931 120.440 119.914 -0.676 0.000 2.427 121 V HA -0.175 3.945 4.120 0.000 0.000 0.248 121 V C 1.965 177.742 176.094 -0.528 0.000 1.051 121 V CA 1.464 63.270 62.300 -0.824 0.000 1.048 121 V CB -0.445 30.637 31.823 -1.236 0.000 0.666 121 V HN 0.231 nan 8.190 nan 0.000 0.456 122 E N 0.171 120.116 120.200 -0.425 0.000 2.418 122 E HA -0.019 4.331 4.350 0.000 0.000 0.197 122 E C 1.993 178.478 176.600 -0.191 0.000 1.026 122 E CA 0.869 57.109 56.400 -0.267 0.000 0.862 122 E CB -0.100 29.482 29.700 -0.197 0.000 0.799 122 E HN 0.614 nan 8.360 nan 0.000 0.518 123 A N 0.491 123.193 122.820 -0.198 0.000 2.267 123 A HA 0.157 4.477 4.320 0.000 0.000 0.213 123 A C 0.980 178.480 177.584 -0.141 0.000 1.192 123 A CA -0.154 51.798 52.037 -0.141 0.000 0.851 123 A CB 0.133 19.062 19.000 -0.119 0.000 0.881 123 A HN 0.034 nan 8.150 nan 0.000 0.494 124 L N -0.541 120.571 121.223 -0.185 0.000 2.475 124 L HA 0.393 4.733 4.340 0.000 0.000 0.250 124 L C 0.569 177.369 176.870 -0.116 0.000 1.224 124 L CA -0.151 54.595 54.840 -0.158 0.000 0.821 124 L CB 0.915 42.852 42.059 -0.203 0.000 1.141 124 L HN 0.177 nan 8.230 nan 0.000 0.494 125 S N 0.400 116.047 115.700 -0.088 0.000 2.649 125 S HA 0.309 4.779 4.470 0.000 0.000 0.274 125 S C -0.883 173.690 174.600 -0.045 0.000 1.176 125 S CA -0.918 57.245 58.200 -0.063 0.000 0.988 125 S CB 0.777 63.945 63.200 -0.053 0.000 1.071 125 S HN 0.541 nan 8.310 nan 0.000 0.478 126 N N 2.210 120.889 118.700 -0.036 0.000 2.454 126 N HA 0.281 5.021 4.740 0.000 0.000 0.260 126 N C 1.272 176.773 175.510 -0.015 0.000 1.218 126 N CA 1.811 54.849 53.050 -0.020 0.000 0.904 126 N CB 0.949 39.428 38.487 -0.013 0.000 1.065 126 N HN 1.157 nan 8.380 nan 0.000 0.462 127 G N 0.688 109.484 108.800 -0.008 0.000 2.194 127 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 127 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 127 G C -0.049 174.848 174.900 -0.006 0.000 0.987 127 G CA 0.073 45.170 45.100 -0.004 0.000 0.635 127 G HN 0.573 nan 8.290 nan 0.000 0.520 128 S N -0.391 115.302 115.700 -0.013 0.000 2.593 128 S HA 0.688 5.159 4.470 0.000 0.000 0.297 128 S C 0.489 175.081 174.600 -0.013 0.000 1.112 128 S CA -0.459 57.732 58.200 -0.015 0.000 1.043 128 S CB 2.460 65.644 63.200 -0.025 0.000 1.054 128 S HN 0.670 nan 8.310 nan 0.000 0.516 129 V N 1.971 121.879 119.914 -0.009 0.000 2.715 129 V HA 0.620 4.740 4.120 0.000 0.000 0.299 129 V C 0.449 176.532 176.094 -0.019 0.000 1.054 129 V CA 0.055 62.351 62.300 -0.005 0.000 1.077 129 V CB 0.762 32.586 31.823 0.002 0.000 0.972 129 V HN 1.017 nan 8.190 nan 0.000 0.484 130 A N 3.362 126.169 122.820 -0.022 0.000 2.587 130 A HA 0.828 5.148 4.320 0.000 0.000 0.293 130 A C -0.514 177.049 177.584 -0.035 0.000 1.087 130 A CA -0.605 51.407 52.037 -0.042 0.000 0.692 130 A CB 2.071 21.026 19.000 -0.076 0.000 1.291 130 A HN 0.670 nan 8.150 nan 0.000 0.407 131 T N 1.586 116.117 114.554 -0.038 0.000 2.812 131 T HA 0.652 5.002 4.350 0.000 0.000 0.282 131 T C -0.623 174.046 174.700 -0.052 0.000 0.990 131 T CA 0.003 62.092 62.100 -0.019 0.000 0.960 131 T CB 0.428 69.300 68.868 0.007 0.000 0.948 131 T HN 0.463 nan 8.240 nan 0.000 0.438 132 I N 2.399 122.923 120.570 -0.078 0.000 2.533 132 I HA 0.461 4.632 4.170 0.000 0.000 0.290 132 I C -0.502 175.638 176.117 0.039 0.000 1.056 132 I CA -1.317 59.906 61.300 -0.129 0.000 1.057 132 I CB 2.230 39.890 38.000 -0.566 0.000 1.240 132 I HN 0.251 nan 8.210 nan 0.000 0.423 133 V N 4.396 124.359 119.914 0.081 0.000 2.509 133 V HA 0.802 4.923 4.120 0.000 0.000 0.284 133 V C 0.534 176.782 176.094 0.256 0.000 1.047 133 V CA -0.010 62.392 62.300 0.171 0.000 0.952 133 V CB 1.375 33.279 31.823 0.136 0.000 0.988 133 V HN 0.985 nan 8.190 nan 0.000 0.469 134 G N 3.423 112.396 108.800 0.288 0.000 2.684 134 G HA2 0.572 4.532 3.960 0.000 0.000 0.290 134 G HA3 0.572 4.532 3.960 0.000 0.000 0.290 134 G C -1.710 173.160 174.900 -0.050 0.000 1.425 134 G CA -0.540 44.668 45.100 0.179 0.000 0.822 134 G HN 0.553 nan 8.290 nan 0.000 0.482 135 Q N -0.036 119.505 119.800 -0.432 0.000 2.282 135 Q HA 0.584 4.924 4.340 0.000 0.000 0.260 135 Q C -0.882 174.884 176.000 -0.389 0.000 0.964 135 Q CA -0.645 54.708 55.803 -0.749 0.000 0.880 135 Q CB 2.158 30.094 28.738 -1.337 0.000 1.286 135 Q HN 0.331 nan 8.270 nan 0.000 0.445 136 V N 4.877 124.674 119.914 -0.195 0.000 2.432 136 V HA 0.229 4.349 4.120 0.000 0.000 0.271 136 V C 0.001 176.175 176.094 0.132 0.000 1.046 136 V CA -0.116 62.178 62.300 -0.010 0.000 0.945 136 V CB 0.625 32.544 31.823 0.160 0.000 0.992 136 V HN 0.803 nan 8.190 nan 0.000 0.471 137 H N 2.337 121.343 119.070 -0.107 0.000 2.649 137 H HA 0.369 4.925 4.556 -0.000 0.000 0.337 137 H C -0.202 175.106 175.328 -0.034 0.000 1.282 137 H CA -1.078 54.919 56.048 -0.085 0.000 1.333 137 H CB 1.327 31.026 29.762 -0.104 0.000 1.787 137 H HN 0.509 nan 8.280 nan 0.000 0.632 138 Q N 1.366 121.210 119.800 0.074 0.000 2.274 138 Q HA 0.077 4.417 4.340 0.000 0.000 0.280 138 Q C -1.274 174.755 176.000 0.048 0.000 1.047 138 Q CA -0.071 55.759 55.803 0.046 0.000 0.907 138 Q CB 0.312 29.056 28.738 0.008 0.000 1.171 138 Q HN 0.273 nan 8.270 nan 0.000 0.381 139 V N 6.170 126.120 119.914 0.061 0.000 2.385 139 V HA 0.290 4.410 4.120 0.000 0.000 0.269 139 V C 0.035 176.146 176.094 0.029 0.000 1.043 139 V CA -0.222 62.100 62.300 0.037 0.000 0.906 139 V CB 0.829 32.699 31.823 0.077 0.000 0.995 139 V HN 0.798 nan 8.190 nan 0.000 0.467 140 Q N 2.098 121.903 119.800 0.008 0.000 2.456 140 Q HA 0.362 4.702 4.340 0.000 0.000 0.283 140 Q C -0.552 175.446 176.000 -0.003 0.000 1.084 140 Q CA -0.932 54.874 55.803 0.005 0.000 0.801 140 Q CB 2.246 30.985 28.738 0.002 0.000 1.434 140 Q HN 0.770 nan 8.270 nan 0.000 0.419 141 D N 0.944 121.343 120.400 -0.002 0.000 2.737 141 D HA -0.172 4.468 4.640 0.000 0.000 0.233 141 D C -0.698 175.597 176.300 -0.008 0.000 1.155 141 D CA 1.743 55.741 54.000 -0.004 0.000 0.667 141 D CB -1.136 39.660 40.800 -0.005 0.000 1.060 141 D HN 0.649 nan 8.370 nan 0.000 0.427 142 S N -3.409 112.286 115.700 -0.008 0.000 2.645 142 S HA 0.465 4.935 4.470 0.000 0.000 0.268 142 S C 0.428 175.023 174.600 -0.009 0.000 1.110 142 S CA -0.101 58.089 58.200 -0.017 0.000 0.823 142 S CB 1.867 65.046 63.200 -0.035 0.000 1.091 142 S HN 0.056 nan 8.310 nan 0.000 0.466 143 T N -1.564 112.980 114.554 -0.017 0.000 3.040 143 T HA 0.492 4.842 4.350 0.000 0.000 0.266 143 T C 0.145 174.820 174.700 -0.042 0.000 1.005 143 T CA -0.004 62.102 62.100 0.008 0.000 0.906 143 T CB -0.554 68.323 68.868 0.014 0.000 1.082 143 T HN 0.625 nan 8.240 nan 0.000 0.531 144 I N 3.180 123.667 120.570 -0.139 0.000 2.498 144 I HA 0.463 4.633 4.170 0.000 0.000 0.290 144 I C -2.562 173.350 176.117 -0.342 0.000 1.032 144 I CA -2.864 58.255 61.300 -0.302 0.000 1.073 144 I CB 2.749 40.629 38.000 -0.200 0.000 1.251 144 I HN -0.057 nan 8.210 nan 0.000 0.426 145 P HA 0.214 nan 4.420 nan 0.000 0.279 145 P C -0.784 176.338 177.300 -0.296 0.000 1.252 145 P CA -0.344 62.527 63.100 -0.381 0.000 0.811 145 P CB 0.939 32.358 31.700 -0.469 0.000 1.035 146 T N 2.541 116.954 114.554 -0.235 0.000 2.770 146 T HA 0.367 4.717 4.350 0.000 0.000 0.297 146 T C 0.388 174.901 174.700 -0.311 0.000 0.997 146 T CA -0.418 61.535 62.100 -0.245 0.000 0.949 146 T CB -0.067 68.711 68.868 -0.150 0.000 0.941 146 T HN 0.182 nan 8.240 nan 0.000 0.457 147 L N 3.683 124.631 121.223 -0.459 0.000 2.456 147 L HA 0.269 4.609 4.340 0.000 0.000 0.272 147 L C 0.756 177.401 176.870 -0.374 0.000 1.189 147 L CA -0.439 54.124 54.840 -0.462 0.000 0.846 147 L CB 0.364 42.033 42.059 -0.649 0.000 1.111 147 L HN 0.428 nan 8.230 nan 0.000 0.475 148 Q N 1.563 121.095 119.800 -0.446 0.000 2.306 148 Q HA 0.285 4.625 4.340 0.000 0.000 0.269 148 Q C -0.243 175.582 176.000 -0.292 0.000 1.053 148 Q CA -0.942 54.589 55.803 -0.453 0.000 0.879 148 Q CB 1.105 29.304 28.738 -0.899 0.000 1.344 148 Q HN 0.517 nan 8.270 nan 0.000 0.464 149 N N -0.126 118.482 118.700 -0.152 0.000 2.699 149 N HA -0.140 4.600 4.740 0.000 0.000 0.256 149 N C -2.508 173.062 175.510 0.100 0.000 0.993 149 N CA 0.513 53.599 53.050 0.060 0.000 0.759 149 N CB -1.405 37.222 38.487 0.232 0.000 0.906 149 N HN 0.330 nan 8.380 nan 0.000 0.541 150 P HA 0.435 nan 4.420 nan 0.000 0.278 150 P C -0.097 177.165 177.300 -0.063 0.000 1.258 150 P CA 0.061 63.038 63.100 -0.205 0.000 0.811 150 P CB 0.746 32.010 31.700 -0.727 0.000 1.063 151 K N 0.560 120.993 120.400 0.055 0.000 2.482 151 K HA 0.498 4.818 4.320 0.000 0.000 0.251 151 K C -0.870 175.790 176.600 0.098 0.000 0.936 151 K CA -0.753 55.604 56.287 0.117 0.000 0.791 151 K CB 0.967 33.502 32.500 0.059 0.000 1.213 151 K HN 0.313 nan 8.250 nan 0.000 0.428 152 V N 2.576 122.560 119.914 0.116 0.000 2.508 152 V HA 0.213 4.333 4.120 0.000 0.000 0.281 152 V C 0.338 176.437 176.094 0.007 0.000 1.041 152 V CA -0.751 61.570 62.300 0.035 0.000 1.016 152 V CB 1.433 33.251 31.823 -0.008 0.000 0.984 152 V HN 0.597 nan 8.190 nan 0.000 0.478 153 V N 6.557 126.467 119.914 -0.005 0.000 2.389 153 V HA 0.326 4.446 4.120 0.000 0.000 0.264 153 V C 0.272 176.357 176.094 -0.014 0.000 1.049 153 V CA -0.089 62.208 62.300 -0.005 0.000 0.932 153 V CB 0.812 32.637 31.823 0.002 0.000 1.011 153 V HN 0.879 nan 8.190 nan 0.000 0.475 154 K N 0.000 120.391 120.400 -0.014 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 154 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543