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_B 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 0.000 175.701 176.000 -0.499 0.000 1.003 36 Q CA 0.000 55.583 55.803 -0.367 0.000 1.022 36 Q CB 0.000 28.645 28.738 -0.154 0.000 1.108 37 P HA 0.471 nan 4.420 nan 0.000 0.286 37 P C -0.421 176.710 177.300 -0.281 0.000 1.261 37 P CA -0.271 62.536 63.100 -0.489 0.000 0.821 37 P CB 1.127 32.483 31.700 -0.575 0.000 1.013 38 G N 0.604 109.299 108.800 -0.175 0.000 2.547 38 G HA2 0.102 4.062 3.960 0.000 0.000 0.291 38 G HA3 0.102 4.062 3.960 0.000 0.000 0.291 38 G C 0.389 175.238 174.900 -0.085 0.000 1.211 38 G CA -0.480 44.556 45.100 -0.108 0.000 0.950 38 G HN 0.423 nan 8.290 nan 0.000 0.504 39 D N 0.022 120.388 120.400 -0.057 0.000 2.133 39 D HA -0.127 4.513 4.640 0.000 0.000 0.195 39 D C 1.827 178.106 176.300 -0.035 0.000 0.997 39 D CA 1.545 55.521 54.000 -0.040 0.000 0.840 39 D CB -0.068 40.715 40.800 -0.028 0.000 0.947 39 D HN 0.410 nan 8.370 nan 0.000 0.452 40 D N 0.768 121.148 120.400 -0.035 0.000 2.077 40 D HA -0.100 4.540 4.640 0.000 0.000 0.193 40 D C 2.096 178.380 176.300 -0.027 0.000 0.989 40 D CA 1.790 55.774 54.000 -0.026 0.000 0.831 40 D CB -0.477 40.309 40.800 -0.024 0.000 0.979 40 D HN 0.169 nan 8.370 nan 0.000 0.449 41 A N 0.439 123.234 122.820 -0.040 0.000 1.933 41 A HA -0.146 4.174 4.320 0.000 0.000 0.218 41 A C 2.429 179.994 177.584 -0.033 0.000 1.175 41 A CA 1.270 53.284 52.037 -0.040 0.000 0.628 41 A CB -0.868 18.092 19.000 -0.066 0.000 0.814 41 A HN 0.146 nan 8.150 nan 0.000 0.444 42 V N -0.125 119.760 119.914 -0.047 0.000 2.287 42 V HA -0.285 3.835 4.120 0.000 0.000 0.248 42 V C 3.072 179.164 176.094 -0.003 0.000 1.053 42 V CA 2.028 64.311 62.300 -0.029 0.000 1.027 42 V CB -1.268 30.530 31.823 -0.041 0.000 0.646 42 V HN 0.626 nan 8.190 nan 0.000 0.447 43 A N 0.386 123.202 122.820 -0.008 0.000 1.940 43 A HA -0.130 4.190 4.320 0.000 0.000 0.219 43 A C 1.793 179.382 177.584 0.007 0.000 1.176 43 A CA 1.704 53.741 52.037 0.000 0.000 0.631 43 A CB -0.531 18.466 19.000 -0.005 0.000 0.814 43 A HN 0.694 nan 8.150 nan 0.000 0.446 47 T N 2.707 117.295 114.554 0.057 0.000 2.733 47 T HA 0.637 4.987 4.350 0.000 0.000 0.294 47 T C -0.651 174.126 174.700 0.129 0.000 0.956 47 T CA -0.060 62.110 62.100 0.116 0.000 0.987 47 T CB -0.235 68.680 68.868 0.079 0.000 0.920 47 T HN 0.454 nan 8.240 nan 0.000 0.470 48 Y N 1.838 122.182 120.300 0.073 0.000 2.335 48 Y HA 0.436 4.986 4.550 0.000 0.000 0.323 48 Y C 1.337 177.295 175.900 0.096 0.000 1.224 48 Y CA -0.664 57.498 58.100 0.102 0.000 1.241 48 Y CB 0.975 39.516 38.460 0.134 0.000 1.235 48 Y HN 0.672 nan 8.280 nan 0.000 0.492 49 S N -0.386 115.486 115.700 0.287 0.000 2.707 49 S HA 0.291 4.761 4.470 0.000 0.000 0.276 49 S C 0.756 175.508 174.600 0.254 0.000 1.179 49 S CA -0.711 57.615 58.200 0.210 0.000 0.992 49 S CB 1.038 64.328 63.200 0.149 0.000 1.030 49 S HN 0.430 nan 8.310 nan 0.000 0.554 50 V N 1.288 121.317 119.914 0.191 0.000 2.358 50 V HA -0.099 4.021 4.120 0.000 0.000 0.246 50 V C 2.984 179.185 176.094 0.177 0.000 1.047 50 V CA 2.242 64.656 62.300 0.190 0.000 1.035 50 V CB -1.737 30.168 31.823 0.137 0.000 0.658 50 V HN 1.000 nan 8.190 nan 0.000 0.452 51 A N -0.689 122.217 122.820 0.142 0.000 1.902 51 A HA -0.299 4.021 4.320 0.000 0.000 0.217 51 A C 2.171 179.845 177.584 0.149 0.000 1.181 51 A CA 2.026 54.133 52.037 0.116 0.000 0.623 51 A CB -0.480 18.574 19.000 0.090 0.000 0.818 51 A HN 0.634 nan 8.150 nan 0.000 0.443 52 Q N -2.068 117.859 119.800 0.212 0.000 2.119 52 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 52 Q C 1.871 178.119 176.000 0.413 0.000 0.972 52 Q CA 1.531 57.502 55.803 0.280 0.000 0.847 52 Q CB -0.247 28.665 28.738 0.290 0.000 0.903 52 Q HN 0.756 nan 8.270 nan 0.000 0.433 53 F N 0.533 120.644 119.950 0.268 0.000 2.293 53 F HA -0.007 4.520 4.527 0.000 0.000 0.297 53 F C 1.444 177.296 175.800 0.088 0.000 1.089 53 F CA 0.885 58.916 58.000 0.051 0.000 1.377 53 F CB 0.148 38.973 39.000 -0.292 0.000 1.051 53 F HN -0.059 nan 8.300 nan 0.000 0.511 54 L N -0.032 121.143 121.223 -0.079 0.000 2.446 54 L HA -0.053 4.287 4.340 0.000 0.000 0.219 54 L C 2.361 179.241 176.870 0.015 0.000 1.116 54 L CA 0.714 55.496 54.840 -0.097 0.000 0.844 54 L CB -0.718 41.311 42.059 -0.049 0.000 0.970 54 L HN 0.261 nan 8.230 nan 0.000 0.457 55 Q N 1.541 121.364 119.800 0.038 0.000 2.045 55 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 55 Q C -0.655 175.341 176.000 -0.005 0.000 0.991 55 Q CA 2.352 58.176 55.803 0.036 0.000 0.851 55 Q CB -0.825 27.949 28.738 0.060 0.000 0.911 55 Q HN 0.247 nan 8.270 nan 0.000 0.418 56 P HA -0.139 nan 4.420 nan 0.000 0.216 56 P C 0.571 177.704 177.300 -0.279 0.000 1.150 56 P CA 1.295 64.300 63.100 -0.160 0.000 0.837 56 P CB -0.199 31.392 31.700 -0.183 0.000 0.786 57 F N -0.702 119.156 119.950 -0.153 0.000 2.234 57 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 57 F C 2.297 178.039 175.800 -0.097 0.000 1.087 57 F CA 1.349 59.259 58.000 -0.149 0.000 1.340 57 F CB -1.617 37.236 39.000 -0.245 0.000 1.031 57 F HN -0.117 nan 8.300 nan 0.000 0.500 58 T N 0.315 114.908 114.554 0.065 0.000 2.821 58 T HA -0.116 4.234 4.350 0.000 0.000 0.267 58 T C 1.937 176.641 174.700 0.007 0.000 1.046 58 T CA 0.880 62.999 62.100 0.032 0.000 1.139 58 T CB -0.227 68.655 68.868 0.024 0.000 0.871 58 T HN -0.018 nan 8.240 nan 0.000 0.454 59 L N 0.849 122.062 121.223 -0.017 0.000 2.068 59 L HA 0.271 4.611 4.340 0.000 0.000 0.204 59 L C 0.888 177.738 176.870 -0.034 0.000 1.076 59 L CA 1.331 56.155 54.840 -0.027 0.000 0.753 59 L CB -0.494 41.542 42.059 -0.037 0.000 0.910 59 L HN 0.251 nan 8.230 nan 0.000 0.439 60 N N -1.219 117.445 118.700 -0.060 0.000 2.875 60 N HA 0.102 4.842 4.740 0.000 0.000 0.253 60 N C -2.412 173.049 175.510 -0.083 0.000 1.296 60 N CA -0.803 52.214 53.050 -0.055 0.000 0.816 60 N CB 1.532 39.983 38.487 -0.058 0.000 1.504 60 N HN -0.160 nan 8.380 nan 0.000 0.582 61 P HA 0.021 nan 4.420 nan 0.000 0.226 61 P C 0.986 178.311 177.300 0.042 0.000 1.153 61 P CA 0.563 63.710 63.100 0.078 0.000 0.777 61 P CB 0.455 32.253 31.700 0.164 0.000 0.794 62 A N 0.997 123.820 122.820 0.004 0.000 1.872 62 A HA -0.149 4.171 4.320 0.000 0.000 0.214 62 A C 2.420 179.987 177.584 -0.027 0.000 1.187 62 A CA 1.772 53.811 52.037 0.002 0.000 0.614 62 A CB -1.113 17.884 19.000 -0.004 0.000 0.826 62 A HN 0.122 nan 8.150 nan 0.000 0.442 63 K N -0.251 120.112 120.400 -0.062 0.000 2.026 63 K HA -0.067 4.253 4.320 0.000 0.000 0.208 63 K C 2.139 178.662 176.600 -0.130 0.000 1.048 63 K CA 1.323 57.560 56.287 -0.083 0.000 0.929 63 K CB -0.355 32.093 32.500 -0.088 0.000 0.713 63 K HN 0.331 nan 8.250 nan 0.000 0.439 64 A N 0.400 123.066 122.820 -0.257 0.000 1.902 64 A HA -0.175 4.145 4.320 0.000 0.000 0.217 64 A C 2.211 179.668 177.584 -0.212 0.000 1.181 64 A CA 2.145 53.896 52.037 -0.477 0.000 0.623 64 A CB -1.027 17.138 19.000 -1.392 0.000 0.818 64 A HN 0.455 nan 8.150 nan 0.000 0.443 65 S N -0.657 115.026 115.700 -0.028 0.000 2.370 65 S HA -0.166 4.304 4.470 0.000 0.000 0.226 65 S C 2.351 177.025 174.600 0.123 0.000 1.033 65 S CA 2.061 60.389 58.200 0.212 0.000 1.011 65 S CB -0.439 62.877 63.200 0.194 0.000 0.852 65 S HN 0.686 nan 8.310 nan 0.000 0.457 66 S N 0.608 116.332 115.700 0.041 0.000 2.371 66 S HA -0.105 4.365 4.470 0.000 0.000 0.224 66 S C 1.552 176.154 174.600 0.004 0.000 1.029 66 S CA 1.532 59.743 58.200 0.018 0.000 0.978 66 S CB -0.728 62.468 63.200 -0.008 0.000 0.833 66 S HN 0.570 nan 8.310 nan 0.000 0.466 67 D N -0.163 120.217 120.400 -0.033 0.000 2.144 67 D HA -0.036 4.604 4.640 0.000 0.000 0.199 67 D C 1.033 177.259 176.300 -0.123 0.000 0.984 67 D CA 1.123 55.059 54.000 -0.107 0.000 0.834 67 D CB -0.262 40.418 40.800 -0.200 0.000 0.955 67 D HN 0.545 nan 8.370 nan 0.000 0.465 68 Y N -0.023 120.289 120.300 0.021 0.000 2.457 68 Y HA 0.172 4.722 4.550 -0.000 0.000 0.263 68 Y C 0.521 176.461 175.900 0.067 0.000 1.164 68 Y CA -0.650 57.502 58.100 0.086 0.000 1.274 68 Y CB 0.146 38.724 38.460 0.197 0.000 1.097 68 Y HN -0.119 nan 8.280 nan 0.000 0.523 69 L N 0.665 121.986 121.223 0.163 0.000 2.628 69 L HA 0.180 4.520 4.340 0.000 0.000 0.274 69 L C 1.329 178.224 176.870 0.043 0.000 1.209 69 L CA 1.226 56.122 54.840 0.092 0.000 0.930 69 L CB -0.039 42.046 42.059 0.043 0.000 1.183 69 L HN 0.511 nan 8.230 nan 0.000 0.492 70 G N 2.847 111.648 108.800 0.001 0.000 2.184 70 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 70 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 70 G C 0.605 175.432 174.900 -0.123 0.000 0.975 70 G CA 0.583 45.638 45.100 -0.074 0.000 0.642 70 G HN 0.611 nan 8.290 nan 0.000 0.536 71 K N -0.723 119.668 120.400 -0.014 0.000 2.154 71 K HA 0.458 4.778 4.320 0.000 0.000 0.264 71 K C -0.361 176.218 176.600 -0.034 0.000 1.008 71 K CA -0.490 55.842 56.287 0.074 0.000 0.937 71 K CB 0.767 33.399 32.500 0.219 0.000 1.002 71 K HN 0.208 nan 8.250 nan 0.000 0.469 72 W N 1.353 122.729 121.300 0.127 0.000 2.512 72 W HA 0.415 5.075 4.660 0.000 0.000 0.335 72 W C -0.387 176.170 176.519 0.063 0.000 1.088 72 W CA -0.566 56.819 57.345 0.066 0.000 1.236 72 W CB 1.445 30.938 29.460 0.054 0.000 1.307 72 W HN 0.239 nan 8.180 nan 0.000 0.567 73 V N -0.021 119.996 119.914 0.171 0.000 2.971 73 V HA 0.620 4.740 4.120 0.000 0.000 0.309 73 V C -1.148 174.944 176.094 -0.003 0.000 1.130 73 V CA -1.773 60.523 62.300 -0.007 0.000 0.964 73 V CB 1.839 33.332 31.823 -0.550 0.000 1.029 73 V HN 0.542 nan 8.190 nan 0.000 0.427 74 K N 2.550 123.005 120.400 0.091 0.000 2.367 74 K HA 0.769 5.089 4.320 0.000 0.000 0.263 74 K C -1.537 175.131 176.600 0.112 0.000 1.000 74 K CA -0.506 55.846 56.287 0.107 0.000 0.891 74 K CB 1.729 34.312 32.500 0.138 0.000 1.117 74 K HN 0.770 nan 8.250 nan 0.000 0.443 75 V N 4.406 124.358 119.914 0.063 0.000 2.555 75 V HA 0.479 4.599 4.120 0.000 0.000 0.302 75 V C -0.315 175.849 176.094 0.116 0.000 1.038 75 V CA -0.973 61.383 62.300 0.093 0.000 0.887 75 V CB 1.549 33.395 31.823 0.038 0.000 0.991 75 V HN 0.748 nan 8.190 nan 0.000 0.434 76 R N 2.335 122.908 120.500 0.122 0.000 2.460 76 R HA 0.798 5.138 4.340 0.000 0.000 0.303 76 R C -0.036 176.321 176.300 0.095 0.000 0.968 76 R CA 0.161 56.312 56.100 0.086 0.000 0.889 76 R CB 1.789 32.134 30.300 0.076 0.000 1.123 76 R HN 0.995 nan 8.270 nan 0.000 0.455 77 G N 1.202 110.045 108.800 0.071 0.000 2.490 77 G HA2 0.305 4.265 3.960 0.000 0.000 0.308 77 G HA3 0.305 4.265 3.960 0.000 0.000 0.308 77 G C -1.807 173.122 174.900 0.048 0.000 1.286 77 G CA -0.581 44.563 45.100 0.074 0.000 0.825 77 G HN 0.421 nan 8.290 nan 0.000 0.479 78 V N 1.743 121.687 119.914 0.049 0.000 2.347 78 V HA 0.350 4.471 4.120 0.000 0.000 0.280 78 V C 0.042 176.157 176.094 0.035 0.000 1.021 78 V CA -0.839 61.480 62.300 0.032 0.000 0.847 78 V CB 1.201 33.041 31.823 0.029 0.000 0.990 78 V HN 0.513 nan 8.190 nan 0.000 0.444 79 I N 6.122 126.702 120.570 0.016 0.000 2.598 79 I HA 0.030 4.200 4.170 0.000 0.000 0.284 79 I C 1.153 177.282 176.117 0.020 0.000 1.140 79 I CA 0.675 61.986 61.300 0.017 0.000 1.420 79 I CB 1.225 39.214 38.000 -0.018 0.000 1.387 79 I HN 0.601 nan 8.210 nan 0.000 0.553 80 V N 1.500 121.435 119.914 0.036 0.000 3.645 80 V HA 0.421 4.541 4.120 0.000 0.000 0.275 80 V C 0.140 176.251 176.094 0.027 0.000 1.356 80 V CA 0.115 62.432 62.300 0.029 0.000 1.051 80 V CB 0.420 32.264 31.823 0.035 0.000 0.828 80 V HN 0.742 nan 8.190 nan 0.000 0.441 81 D N -0.728 119.692 120.400 0.035 0.000 2.836 81 D HA 0.601 5.241 4.640 0.000 0.000 0.215 81 D C -1.466 174.857 176.300 0.038 0.000 1.255 81 D CA -0.211 53.808 54.000 0.033 0.000 0.822 81 D CB 2.109 42.934 40.800 0.042 0.000 1.656 81 D HN 0.222 nan 8.370 nan 0.000 0.511 82 I N 2.752 123.334 120.570 0.021 0.000 2.533 82 I HA 0.577 4.747 4.170 0.000 0.000 0.290 82 I C -0.680 175.462 176.117 0.041 0.000 1.056 82 I CA -0.752 60.557 61.300 0.015 0.000 1.057 82 I CB 2.119 40.092 38.000 -0.044 0.000 1.240 82 I HN 0.261 nan 8.210 nan 0.000 0.423 83 R N 5.184 125.739 120.500 0.091 0.000 2.560 83 R HA 0.374 4.714 4.340 0.000 0.000 0.267 83 R C -1.373 174.992 176.300 0.109 0.000 1.150 83 R CA -0.780 55.366 56.100 0.077 0.000 0.997 83 R CB 1.888 32.210 30.300 0.037 0.000 1.250 83 R HN 0.705 nan 8.270 nan 0.000 0.433 84 R N 3.559 124.107 120.500 0.080 0.000 2.390 84 R HA 0.310 4.650 4.340 0.000 0.000 0.291 84 R C -0.880 175.262 176.300 -0.262 0.000 1.070 84 R CA -0.199 55.829 56.100 -0.120 0.000 1.014 84 R CB 0.837 31.089 30.300 -0.081 0.000 1.007 84 R HN 0.414 nan 8.270 nan 0.000 0.466 85 K N 2.032 122.133 120.400 -0.498 0.000 2.375 85 K HA 0.247 4.567 4.320 0.000 0.000 0.249 85 K C -0.906 175.467 176.600 -0.379 0.000 0.942 85 K CA -0.789 55.195 56.287 -0.506 0.000 0.806 85 K CB 2.365 34.336 32.500 -0.882 0.000 1.227 85 K HN 0.588 nan 8.250 nan 0.000 0.430 86 S N 0.529 116.145 115.700 -0.139 0.000 2.549 86 S HA 0.319 4.789 4.470 0.000 0.000 0.279 86 S C 0.320 175.009 174.600 0.148 0.000 1.321 86 S CA -0.358 57.847 58.200 0.008 0.000 1.054 86 S CB 0.885 64.095 63.200 0.017 0.000 0.899 86 S HN 0.690 nan 8.310 nan 0.000 0.497 87 G N 1.689 110.608 108.800 0.200 0.000 2.552 87 G HA2 0.663 4.623 3.960 0.000 0.000 0.324 87 G HA3 0.663 4.623 3.960 0.000 0.000 0.324 87 G C -0.387 174.587 174.900 0.122 0.000 1.217 87 G CA -0.943 44.304 45.100 0.244 0.000 0.989 87 G HN 0.661 nan 8.290 nan 0.000 0.490 88 I N 0.481 121.096 120.570 0.076 0.000 2.764 88 I HA 0.379 4.549 4.170 0.000 0.000 0.294 88 I C 1.232 177.371 176.117 0.037 0.000 1.045 88 I CA 0.208 61.534 61.300 0.043 0.000 1.340 88 I CB 1.329 39.339 38.000 0.017 0.000 1.436 88 I HN 0.808 nan 8.210 nan 0.000 0.567 89 A N 4.493 127.331 122.820 0.031 0.000 2.362 89 A HA -0.054 4.266 4.320 0.000 0.000 0.290 89 A C 1.357 178.962 177.584 0.036 0.000 1.441 89 A CA 0.731 52.783 52.037 0.027 0.000 0.743 89 A CB -1.969 17.041 19.000 0.016 0.000 1.125 89 A HN 1.886 nan 8.150 nan 0.000 0.378 90 G N -1.313 107.515 108.800 0.047 0.000 2.189 90 G HA2 -0.051 3.909 3.960 0.000 0.000 0.267 90 G HA3 -0.051 3.909 3.960 0.000 0.000 0.267 90 G C 0.808 175.762 174.900 0.090 0.000 0.975 90 G CA 1.578 46.714 45.100 0.061 0.000 0.644 90 G HN 2.654 nan 8.290 nan 0.000 0.537 91 S N -0.427 115.323 115.700 0.083 0.000 2.713 91 S HA 0.870 5.340 4.470 0.000 0.000 0.283 91 S C -0.295 174.401 174.600 0.160 0.000 1.161 91 S CA -0.112 58.134 58.200 0.076 0.000 0.999 91 S CB 1.890 65.103 63.200 0.022 0.000 1.039 91 S HN 1.581 nan 8.310 nan 0.000 0.548 92 Y N -1.551 118.765 120.300 0.027 0.000 2.609 92 Y HA 0.840 5.390 4.550 -0.000 0.000 0.342 92 Y C -0.874 175.008 175.900 -0.029 0.000 1.058 92 Y CA -1.649 56.416 58.100 -0.058 0.000 1.055 92 Y CB 0.736 39.073 38.460 -0.205 0.000 1.292 92 Y HN 0.943 nan 8.280 nan 0.000 0.476 93 Y N -0.845 119.315 120.300 -0.234 0.000 2.840 93 Y HA 0.852 5.402 4.550 -0.000 0.000 0.324 93 Y C -2.411 173.258 175.900 -0.385 0.000 1.378 93 Y CA -2.903 55.026 58.100 -0.285 0.000 1.077 93 Y CB 1.257 39.676 38.460 -0.069 0.000 1.361 93 Y HN 0.527 nan 8.280 nan 0.000 0.459 94 F N 1.667 121.718 119.950 0.168 0.000 2.565 94 F HA 0.649 5.176 4.527 0.000 0.000 0.313 94 F C -0.900 175.048 175.800 0.247 0.000 1.091 94 F CA -0.994 57.048 58.000 0.070 0.000 0.915 94 F CB 2.020 41.056 39.000 0.060 0.000 1.208 94 F HN 0.219 nan 8.300 nan 0.000 0.453 95 I N 3.570 124.332 120.570 0.320 0.000 2.404 95 I HA 0.507 4.677 4.170 0.000 0.000 0.293 95 I C -0.626 175.652 176.117 0.269 0.000 0.992 95 I CA -0.871 60.619 61.300 0.317 0.000 1.149 95 I CB 1.607 39.736 38.000 0.215 0.000 1.315 95 I HN 0.251 nan 8.210 nan 0.000 0.446 96 V N 5.979 126.093 119.914 0.334 0.000 2.483 96 V HA 0.509 4.629 4.120 0.000 0.000 0.297 96 V C 0.188 176.470 176.094 0.314 0.000 1.027 96 V CA -0.355 62.102 62.300 0.261 0.000 0.855 96 V CB 2.159 34.137 31.823 0.257 0.000 0.995 96 V HN 0.860 nan 8.190 nan 0.000 0.424 100 D N 0.593 121.034 120.400 0.069 0.000 2.425 100 D HA -0.009 4.631 4.640 0.000 0.000 0.247 100 D C 0.862 177.197 176.300 0.059 0.000 1.147 100 D CA 0.195 54.239 54.000 0.072 0.000 0.879 100 D CB 1.268 42.109 40.800 0.068 0.000 1.179 100 D HN 0.594 nan 8.370 nan 0.000 0.456 101 E N 2.149 122.385 120.200 0.061 0.000 2.171 101 E HA -0.262 4.088 4.350 0.000 0.000 0.197 101 E C 0.827 177.451 176.600 0.040 0.000 0.997 101 E CA 1.194 57.623 56.400 0.047 0.000 0.810 101 E CB 0.224 29.952 29.700 0.048 0.000 0.738 101 E HN 0.631 nan 8.360 nan 0.000 0.467 102 Q N -0.487 119.339 119.800 0.043 0.000 2.220 102 Q HA 0.104 4.444 4.340 0.000 0.000 0.205 102 Q C -0.275 175.746 176.000 0.034 0.000 0.865 102 Q CA -0.223 55.602 55.803 0.036 0.000 0.960 102 Q CB 0.691 29.451 28.738 0.037 0.000 1.097 102 Q HN 0.213 nan 8.270 nan 0.000 0.493 103 N N 0.772 119.494 118.700 0.037 0.000 2.714 103 N HA -0.198 4.542 4.740 0.000 0.000 0.250 103 N C 0.484 176.014 175.510 0.034 0.000 1.117 103 N CA 0.900 53.970 53.050 0.033 0.000 0.719 103 N CB -0.562 37.941 38.487 0.027 0.000 1.081 103 N HN 0.204 nan 8.380 nan 0.000 0.557 104 K N -0.248 120.176 120.400 0.040 0.000 2.288 104 K HA 0.090 4.410 4.320 0.000 0.000 0.201 104 K C 0.832 177.455 176.600 0.039 0.000 1.048 104 K CA 1.009 57.320 56.287 0.040 0.000 0.956 104 K CB 0.263 32.792 32.500 0.048 0.000 0.746 104 K HN 0.352 nan 8.250 nan 0.000 0.461 105 T N -0.704 113.874 114.554 0.041 0.000 2.906 105 T HA 0.193 4.543 4.350 0.000 0.000 0.295 105 T C -0.668 174.050 174.700 0.031 0.000 1.061 105 T CA -0.773 61.348 62.100 0.036 0.000 1.000 105 T CB 1.264 70.156 68.868 0.040 0.000 1.103 105 T HN 0.156 nan 8.240 nan 0.000 0.486 106 D N 1.482 121.897 120.400 0.024 0.000 2.349 106 D HA 0.160 4.800 4.640 0.000 0.000 0.214 106 D C 0.212 176.524 176.300 0.019 0.000 1.063 106 D CA 0.014 54.027 54.000 0.022 0.000 0.847 106 D CB 0.048 40.858 40.800 0.018 0.000 0.933 106 D HN 0.393 nan 8.370 nan 0.000 0.513 107 K N 0.627 121.037 120.400 0.016 0.000 2.298 107 K HA 0.396 4.716 4.320 0.000 0.000 0.280 107 K C -0.104 176.503 176.600 0.012 0.000 1.032 107 K CA -0.481 55.810 56.287 0.006 0.000 0.958 107 K CB 1.068 33.565 32.500 -0.004 0.000 0.978 107 K HN -0.131 nan 8.250 nan 0.000 0.472 108 R N 1.502 122.005 120.500 0.005 0.000 2.474 108 R HA 0.334 4.674 4.340 0.000 0.000 0.295 108 R C -0.859 175.435 176.300 -0.010 0.000 0.980 108 R CA -0.766 55.344 56.100 0.017 0.000 0.934 108 R CB 0.700 31.016 30.300 0.027 0.000 1.101 108 R HN 0.354 nan 8.270 nan 0.000 0.469 109 L N 1.822 123.049 121.223 0.008 0.000 2.309 109 L HA 0.567 4.907 4.340 0.000 0.000 0.282 109 L C -0.482 176.348 176.870 -0.067 0.000 1.036 109 L CA 0.232 55.029 54.840 -0.072 0.000 0.806 109 L CB 1.606 43.640 42.059 -0.041 0.000 1.220 109 L HN 0.854 nan 8.230 nan 0.000 0.429 110 T N 0.926 115.363 114.554 -0.195 0.000 2.932 110 T HA 0.740 5.090 4.350 0.000 0.000 0.289 110 T C -0.616 173.897 174.700 -0.311 0.000 1.039 110 T CA -0.518 61.542 62.100 -0.067 0.000 1.024 110 T CB 1.173 70.043 68.868 0.003 0.000 1.090 110 T HN 0.258 nan 8.240 nan 0.000 0.496 111 F N 1.148 121.116 119.950 0.031 0.000 2.556 111 F HA 0.536 5.063 4.527 0.000 0.000 0.314 111 F C 0.119 175.955 175.800 0.060 0.000 1.106 111 F CA -1.123 56.859 58.000 -0.031 0.000 0.911 111 F CB 2.103 41.099 39.000 -0.008 0.000 1.190 111 F HN 0.570 nan 8.300 nan 0.000 0.448 112 N N 2.964 121.722 118.700 0.097 0.000 2.469 112 N HA 0.336 5.076 4.740 0.000 0.000 0.253 112 N C -1.712 173.858 175.510 0.099 0.000 0.970 112 N CA -0.316 52.836 53.050 0.169 0.000 0.940 112 N CB 0.339 38.840 38.487 0.023 0.000 1.128 112 N HN 0.324 nan 8.380 nan 0.000 0.503 113 F N 1.075 121.169 119.950 0.240 0.000 2.415 113 F HA 0.478 5.005 4.527 -0.000 0.000 0.348 113 F C 1.551 177.481 175.800 0.216 0.000 1.119 113 F CA -0.574 57.533 58.000 0.178 0.000 1.069 113 F CB 1.395 40.489 39.000 0.156 0.000 1.124 113 F HN 0.363 nan 8.300 nan 0.000 0.472 114 G N 0.760 109.667 108.800 0.178 0.000 2.667 114 G HA2 0.250 4.210 3.960 0.000 0.000 0.250 114 G HA3 0.250 4.210 3.960 0.000 0.000 0.250 114 G C 0.859 175.783 174.900 0.039 0.000 1.212 114 G CA -0.048 45.106 45.100 0.089 0.000 0.874 114 G HN 0.751 nan 8.290 nan 0.000 0.561 115 S N -0.747 114.910 115.700 -0.072 0.000 2.419 115 S HA -0.213 4.257 4.470 0.000 0.000 0.233 115 S C 1.835 176.471 174.600 0.062 0.000 1.016 115 S CA 1.813 59.900 58.200 -0.188 0.000 0.974 115 S CB -0.646 62.017 63.200 -0.895 0.000 0.786 115 S HN 0.913 nan 8.310 nan 0.000 0.492 116 H N 0.272 119.386 119.070 0.072 0.000 2.545 116 H HA 0.263 4.819 4.556 0.000 0.000 0.282 116 H C 1.202 176.606 175.328 0.127 0.000 1.020 116 H CA 1.100 57.202 56.048 0.091 0.000 1.243 116 H CB -0.348 29.453 29.762 0.065 0.000 1.377 116 H HN 0.420 nan 8.280 nan 0.000 0.581 117 N N 0.406 118.991 118.700 -0.192 0.000 2.541 117 N HA 0.026 4.766 4.740 0.000 0.000 0.297 117 N C 0.754 176.228 175.510 -0.059 0.000 1.503 117 N CA 0.388 53.404 53.050 -0.058 0.000 0.919 117 N CB 0.263 38.741 38.487 -0.015 0.000 1.305 117 N HN 0.428 nan 8.380 nan 0.000 0.501 118 S N -1.440 114.250 115.700 -0.016 0.000 2.428 118 S HA -0.005 4.465 4.470 0.000 0.000 0.230 118 S C 2.051 176.494 174.600 -0.262 0.000 1.014 118 S CA 0.665 58.739 58.200 -0.209 0.000 0.957 118 S CB -0.138 63.153 63.200 0.152 0.000 0.784 118 S HN 0.266 nan 8.310 nan 0.000 0.499 119 A N 2.547 125.296 122.820 -0.119 0.000 1.892 119 A HA -0.177 4.143 4.320 0.000 0.000 0.218 119 A C 1.954 179.430 177.584 -0.181 0.000 1.188 119 A CA 1.994 53.963 52.037 -0.113 0.000 0.631 119 A CB -1.142 17.829 19.000 -0.048 0.000 0.822 119 A HN 0.487 nan 8.150 nan 0.000 0.447 120 D N -0.501 119.785 120.400 -0.191 0.000 2.097 120 D HA -0.103 4.537 4.640 0.000 0.000 0.195 120 D C 2.039 178.078 176.300 -0.435 0.000 0.989 120 D CA 1.444 55.305 54.000 -0.232 0.000 0.827 120 D CB -0.400 40.327 40.800 -0.122 0.000 0.966 120 D HN 0.206 nan 8.370 nan 0.000 0.456 121 V N 0.994 120.496 119.914 -0.687 0.000 2.343 121 V HA -0.208 3.912 4.120 0.000 0.000 0.247 121 V C 2.044 177.820 176.094 -0.530 0.000 1.051 121 V CA 1.602 63.400 62.300 -0.837 0.000 1.036 121 V CB -0.494 30.584 31.823 -1.243 0.000 0.654 121 V HN 0.249 nan 8.190 nan 0.000 0.451 122 E N 0.238 120.181 120.200 -0.429 0.000 2.338 122 E HA -0.077 4.273 4.350 0.000 0.000 0.197 122 E C 2.001 178.484 176.600 -0.194 0.000 1.007 122 E CA 0.976 57.216 56.400 -0.267 0.000 0.849 122 E CB -0.162 29.421 29.700 -0.194 0.000 0.774 122 E HN 0.623 nan 8.360 nan 0.000 0.506 123 A N 0.529 123.229 122.820 -0.200 0.000 2.238 123 A HA 0.150 4.470 4.320 0.000 0.000 0.210 123 A C 0.983 178.483 177.584 -0.141 0.000 1.179 123 A CA -0.123 51.828 52.037 -0.143 0.000 0.827 123 A CB 0.154 19.080 19.000 -0.122 0.000 0.856 123 A HN 0.031 nan 8.150 nan 0.000 0.488 124 L N -0.562 120.551 121.223 -0.184 0.000 2.475 124 L HA 0.451 4.791 4.340 0.000 0.000 0.253 124 L C 0.437 177.233 176.870 -0.122 0.000 1.198 124 L CA -0.253 54.490 54.840 -0.162 0.000 0.814 124 L CB 1.222 43.150 42.059 -0.217 0.000 1.134 124 L HN 0.173 nan 8.230 nan 0.000 0.478 125 S N 0.436 116.081 115.700 -0.092 0.000 2.603 125 S HA 0.310 4.780 4.470 0.000 0.000 0.274 125 S C -0.870 173.702 174.600 -0.047 0.000 1.168 125 S CA -0.909 57.252 58.200 -0.066 0.000 0.963 125 S CB 0.907 64.074 63.200 -0.054 0.000 1.078 125 S HN 0.550 nan 8.310 nan 0.000 0.477 126 N N 2.174 120.852 118.700 -0.037 0.000 2.411 126 N HA 0.210 4.950 4.740 0.000 0.000 0.261 126 N C 1.305 176.806 175.510 -0.015 0.000 1.248 126 N CA 1.803 54.840 53.050 -0.021 0.000 0.885 126 N CB 0.789 39.268 38.487 -0.014 0.000 1.062 126 N HN 1.137 nan 8.380 nan 0.000 0.471 127 G N 0.999 109.795 108.800 -0.007 0.000 2.217 127 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 127 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 127 G C 0.033 174.930 174.900 -0.006 0.000 0.990 127 G CA 0.205 45.303 45.100 -0.004 0.000 0.627 127 G HN 0.574 nan 8.290 nan 0.000 0.522 128 S N -0.103 115.588 115.700 -0.015 0.000 2.578 128 S HA 0.634 5.104 4.470 0.000 0.000 0.283 128 S C 0.596 175.186 174.600 -0.016 0.000 1.195 128 S CA -0.423 57.767 58.200 -0.017 0.000 1.050 128 S CB 2.300 65.483 63.200 -0.028 0.000 1.012 128 S HN 0.655 nan 8.310 nan 0.000 0.511 129 V N 2.087 121.994 119.914 -0.011 0.000 2.715 129 V HA 0.588 4.708 4.120 0.000 0.000 0.299 129 V C 0.447 176.529 176.094 -0.020 0.000 1.054 129 V CA 0.107 62.403 62.300 -0.006 0.000 1.077 129 V CB 0.673 32.497 31.823 0.002 0.000 0.972 129 V HN 1.021 nan 8.190 nan 0.000 0.484 130 A N 3.514 126.322 122.820 -0.021 0.000 2.594 130 A HA 0.788 5.109 4.320 0.000 0.000 0.295 130 A C -0.536 177.027 177.584 -0.035 0.000 1.071 130 A CA -0.586 51.426 52.037 -0.043 0.000 0.685 130 A CB 2.033 20.986 19.000 -0.078 0.000 1.285 130 A HN 0.646 nan 8.150 nan 0.000 0.405 131 T N 1.781 116.312 114.554 -0.039 0.000 2.792 131 T HA 0.653 5.003 4.350 0.000 0.000 0.280 131 T C -0.592 174.073 174.700 -0.057 0.000 0.990 131 T CA 0.022 62.109 62.100 -0.021 0.000 0.960 131 T CB 0.305 69.176 68.868 0.005 0.000 0.939 131 T HN 0.456 nan 8.240 nan 0.000 0.439 132 I N 2.518 123.040 120.570 -0.081 0.000 2.533 132 I HA 0.469 4.639 4.170 0.000 0.000 0.290 132 I C -0.470 175.661 176.117 0.024 0.000 1.056 132 I CA -1.314 59.908 61.300 -0.129 0.000 1.057 132 I CB 2.227 39.898 38.000 -0.548 0.000 1.240 132 I HN 0.244 nan 8.210 nan 0.000 0.423 133 V N 4.185 124.137 119.914 0.062 0.000 2.509 133 V HA 0.826 4.946 4.120 0.000 0.000 0.284 133 V C 0.534 176.767 176.094 0.233 0.000 1.047 133 V CA -0.079 62.307 62.300 0.144 0.000 0.952 133 V CB 1.380 33.269 31.823 0.108 0.000 0.988 133 V HN 0.986 nan 8.190 nan 0.000 0.469 134 G N 3.168 112.130 108.800 0.269 0.000 2.692 134 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 134 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 134 G C -1.754 173.104 174.900 -0.071 0.000 1.423 134 G CA -0.531 44.664 45.100 0.158 0.000 0.843 134 G HN 0.549 nan 8.290 nan 0.000 0.486 135 Q N 0.128 119.643 119.800 -0.476 0.000 2.282 135 Q HA 0.566 4.906 4.340 0.000 0.000 0.260 135 Q C -0.746 174.977 176.000 -0.461 0.000 0.964 135 Q CA -0.646 54.667 55.803 -0.816 0.000 0.880 135 Q CB 2.125 30.019 28.738 -1.408 0.000 1.286 135 Q HN 0.340 nan 8.270 nan 0.000 0.445 136 V N 4.921 124.682 119.914 -0.254 0.000 2.455 136 V HA 0.196 4.316 4.120 0.000 0.000 0.273 136 V C -0.006 176.135 176.094 0.078 0.000 1.045 136 V CA -0.023 62.230 62.300 -0.078 0.000 0.976 136 V CB 0.432 32.313 31.823 0.096 0.000 0.993 136 V HN 0.785 nan 8.190 nan 0.000 0.475 137 H N 2.366 121.355 119.070 -0.134 0.000 2.630 137 H HA 0.369 4.925 4.556 0.000 0.000 0.343 137 H C -0.122 175.175 175.328 -0.051 0.000 1.232 137 H CA -1.123 54.865 56.048 -0.100 0.000 1.294 137 H CB 1.321 31.013 29.762 -0.116 0.000 1.746 137 H HN 0.530 nan 8.280 nan 0.000 0.593 138 Q N 1.301 121.147 119.800 0.077 0.000 2.269 138 Q HA 0.040 4.380 4.340 0.000 0.000 0.300 138 Q C -1.266 174.757 176.000 0.039 0.000 1.070 138 Q CA 0.008 55.838 55.803 0.045 0.000 0.957 138 Q CB 0.273 29.016 28.738 0.009 0.000 1.131 138 Q HN 0.284 nan 8.270 nan 0.000 0.377 139 V N 6.224 126.167 119.914 0.050 0.000 2.364 139 V HA 0.313 4.433 4.120 0.000 0.000 0.272 139 V C -0.013 176.093 176.094 0.021 0.000 1.036 139 V CA -0.277 62.036 62.300 0.022 0.000 0.880 139 V CB 0.902 32.753 31.823 0.047 0.000 0.991 139 V HN 0.794 nan 8.190 nan 0.000 0.460 140 Q N 2.221 122.022 119.800 0.001 0.000 2.421 140 Q HA 0.368 4.708 4.340 0.000 0.000 0.280 140 Q C -0.564 175.432 176.000 -0.007 0.000 1.085 140 Q CA -0.887 54.916 55.803 0.001 0.000 0.807 140 Q CB 2.312 31.049 28.738 -0.001 0.000 1.405 140 Q HN 0.769 nan 8.270 nan 0.000 0.419 141 D N 0.531 120.929 120.400 -0.004 0.000 2.882 141 D HA -0.167 4.473 4.640 0.000 0.000 0.229 141 D C -0.652 175.642 176.300 -0.010 0.000 1.167 141 D CA 1.796 55.792 54.000 -0.006 0.000 0.759 141 D CB -1.191 39.605 40.800 -0.007 0.000 1.088 141 D HN 0.637 nan 8.370 nan 0.000 0.425 142 S N -3.439 112.255 115.700 -0.011 0.000 2.615 142 S HA 0.568 5.038 4.470 0.000 0.000 0.268 142 S C 0.581 175.173 174.600 -0.012 0.000 1.146 142 S CA -0.078 58.110 58.200 -0.020 0.000 0.818 142 S CB 2.052 65.229 63.200 -0.040 0.000 1.111 142 S HN 0.031 nan 8.310 nan 0.000 0.465 143 T N -2.013 112.529 114.554 -0.020 0.000 2.985 143 T HA 0.410 4.760 4.350 0.000 0.000 0.254 143 T C 0.158 174.833 174.700 -0.041 0.000 1.021 143 T CA 0.062 62.165 62.100 0.005 0.000 0.957 143 T CB -0.163 68.714 68.868 0.014 0.000 1.047 143 T HN 0.544 nan 8.240 nan 0.000 0.511 144 I N 3.889 124.379 120.570 -0.134 0.000 2.406 144 I HA 0.492 4.663 4.170 0.000 0.000 0.290 144 I C -2.538 173.360 176.117 -0.364 0.000 0.999 144 I CA -3.294 57.833 61.300 -0.288 0.000 1.124 144 I CB 1.537 39.420 38.000 -0.195 0.000 1.289 144 I HN 0.007 nan 8.210 nan 0.000 0.441 145 P HA 0.157 nan 4.420 nan 0.000 0.275 145 P C -0.417 176.670 177.300 -0.355 0.000 1.228 145 P CA -0.163 62.657 63.100 -0.468 0.000 0.786 145 P CB 0.741 32.062 31.700 -0.632 0.000 0.927 146 T N 3.626 118.013 114.554 -0.279 0.000 2.781 146 T HA 0.328 4.679 4.350 0.000 0.000 0.305 146 T C 0.447 174.942 174.700 -0.341 0.000 1.001 146 T CA -0.399 61.536 62.100 -0.275 0.000 0.950 146 T CB -0.182 68.587 68.868 -0.164 0.000 0.955 146 T HN 0.195 nan 8.240 nan 0.000 0.471 147 L N 3.848 124.776 121.223 -0.492 0.000 2.456 147 L HA 0.229 4.569 4.340 0.000 0.000 0.272 147 L C 0.807 177.444 176.870 -0.389 0.000 1.189 147 L CA -0.406 54.145 54.840 -0.481 0.000 0.846 147 L CB 0.355 42.037 42.059 -0.628 0.000 1.111 147 L HN 0.422 nan 8.230 nan 0.000 0.475 148 Q N 1.540 121.053 119.800 -0.478 0.000 2.252 148 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 148 Q C 0.006 175.818 176.000 -0.314 0.000 1.020 148 Q CA -1.036 54.482 55.803 -0.476 0.000 0.913 148 Q CB 0.730 28.935 28.738 -0.889 0.000 1.286 148 Q HN 0.508 nan 8.270 nan 0.000 0.480 149 N N 0.983 119.583 118.700 -0.166 0.000 2.700 149 N HA -0.139 4.601 4.740 0.000 0.000 0.265 149 N C -2.596 172.961 175.510 0.078 0.000 0.975 149 N CA 0.199 53.271 53.050 0.037 0.000 0.800 149 N CB -0.469 38.138 38.487 0.200 0.000 0.908 149 N HN 0.240 nan 8.380 nan 0.000 0.551 150 P HA 0.281 nan 4.420 nan 0.000 0.282 150 P C -0.780 176.457 177.300 -0.104 0.000 1.259 150 P CA -0.255 62.722 63.100 -0.205 0.000 0.826 150 P CB 1.087 32.403 31.700 -0.641 0.000 1.064 151 K N 1.120 121.536 120.400 0.027 0.000 2.507 151 K HA 0.377 4.697 4.320 0.000 0.000 0.251 151 K C -1.331 175.311 176.600 0.070 0.000 0.943 151 K CA -0.828 55.511 56.287 0.088 0.000 0.794 151 K CB 1.695 34.222 32.500 0.045 0.000 1.188 151 K HN 0.112 nan 8.250 nan 0.000 0.428 152 V N 4.213 124.184 119.914 0.096 0.000 2.508 152 V HA 0.083 4.203 4.120 0.000 0.000 0.281 152 V C -0.001 176.091 176.094 -0.003 0.000 1.041 152 V CA -0.575 61.736 62.300 0.019 0.000 1.016 152 V CB 1.268 33.081 31.823 -0.016 0.000 0.984 152 V HN 0.495 nan 8.190 nan 0.000 0.478 153 V N 7.120 127.025 119.914 -0.015 0.000 2.356 153 V HA 0.230 4.350 4.120 0.000 0.000 0.258 153 V C 0.514 176.597 176.094 -0.019 0.000 1.065 153 V CA -0.279 62.014 62.300 -0.012 0.000 0.935 153 V CB -0.019 31.801 31.823 -0.005 0.000 1.061 153 V HN 0.835 nan 8.190 nan 0.000 0.484 154 K N 0.000 120.388 120.400 -0.020 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 154 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543