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 3iv5_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.596 174.600 -0.007 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 9 D N 2.415 122.810 120.400 -0.009 0.000 2.198 9 D HA 0.412 5.062 4.640 0.017 0.000 0.245 9 D C 1.221 177.513 176.300 -0.015 0.000 1.079 9 D CA 0.300 54.294 54.000 -0.011 0.000 0.854 9 D CB 1.966 42.760 40.800 -0.011 0.000 1.148 9 D HN 0.328 nan 8.370 nan 0.000 0.456 10 V N 0.534 120.437 119.914 -0.018 0.000 2.992 10 V HA 0.211 4.341 4.120 0.017 0.000 0.250 10 V C 0.699 176.776 176.094 -0.029 0.000 1.090 10 V CA 0.488 62.774 62.300 -0.024 0.000 1.101 10 V CB -0.233 31.575 31.823 -0.026 0.000 0.743 10 V HN 0.320 nan 8.190 nan 0.000 0.468 11 L N 3.459 124.666 121.223 -0.027 0.000 2.283 11 L HA 0.638 4.988 4.340 0.017 0.000 0.281 11 L C 0.057 176.911 176.870 -0.027 0.000 1.033 11 L CA 0.305 55.127 54.840 -0.031 0.000 0.848 11 L CB 1.035 43.074 42.059 -0.033 0.000 1.226 11 L HN 0.542 nan 8.230 nan 0.000 0.429 12 T N 0.301 114.839 114.554 -0.027 0.000 2.864 12 T HA 0.778 5.138 4.350 0.017 0.000 0.299 12 T C -0.506 174.179 174.700 -0.024 0.000 1.166 12 T CA -0.752 61.335 62.100 -0.023 0.000 1.007 12 T CB 2.263 71.120 68.868 -0.019 0.000 1.219 12 T HN 0.235 nan 8.240 nan 0.000 0.506 13 V N -1.134 118.767 119.914 -0.021 0.000 3.040 13 V HA 0.890 5.020 4.120 0.017 0.000 0.312 13 V C -0.532 175.552 176.094 -0.017 0.000 1.115 13 V CA -0.930 61.357 62.300 -0.021 0.000 0.998 13 V CB 1.891 33.699 31.823 -0.024 0.000 1.042 13 V HN 1.087 nan 8.190 nan 0.000 0.433 14 S N 2.269 117.959 115.700 -0.016 0.000 2.475 14 S HA 0.686 5.166 4.470 0.017 0.000 0.281 14 S C 0.187 174.779 174.600 -0.012 0.000 1.198 14 S CA -0.035 58.157 58.200 -0.013 0.000 1.063 14 S CB 1.021 64.214 63.200 -0.012 0.000 0.972 14 S HN 1.327 nan 8.310 nan 0.000 0.486 15 T N -0.764 113.784 114.554 -0.010 0.000 2.942 15 T HA 0.798 5.158 4.350 0.017 0.000 0.289 15 T C -0.408 174.287 174.700 -0.008 0.000 1.044 15 T CA -0.891 61.204 62.100 -0.009 0.000 1.023 15 T CB 1.160 70.023 68.868 -0.008 0.000 1.123 15 T HN 0.612 nan 8.240 nan 0.000 0.512 16 V N 0.631 120.541 119.914 -0.007 0.000 2.638 16 V HA 0.734 4.864 4.120 0.017 0.000 0.306 16 V C -0.512 175.580 176.094 -0.004 0.000 1.052 16 V CA -1.279 61.017 62.300 -0.005 0.000 0.885 16 V CB 0.941 32.761 31.823 -0.005 0.000 0.999 16 V HN 1.181 nan 8.190 nan 0.000 0.424 17 N N 2.543 121.241 118.700 -0.004 0.000 2.448 17 N HA 0.344 5.094 4.740 0.017 0.000 0.274 17 N C 1.191 176.700 175.510 -0.002 0.000 1.239 17 N CA -0.125 52.923 53.050 -0.003 0.000 0.982 17 N CB 0.762 39.248 38.487 -0.002 0.000 1.199 17 N HN 0.792 nan 8.380 nan 0.000 0.576 18 S N -2.004 113.694 115.700 -0.002 0.000 2.474 18 S HA -0.137 4.343 4.470 0.017 0.000 0.235 18 S C 1.014 175.613 174.600 -0.002 0.000 0.997 18 S CA 0.603 58.802 58.200 -0.002 0.000 0.949 18 S CB -0.546 62.654 63.200 -0.001 0.000 0.766 18 S HN 0.662 nan 8.310 nan 0.000 0.517 19 Q N 0.655 120.454 119.800 -0.002 0.000 2.247 19 Q HA 0.099 4.449 4.340 0.017 0.000 0.205 19 Q C -0.602 175.397 176.000 -0.002 0.000 0.896 19 Q CA -0.084 55.718 55.803 -0.002 0.000 0.950 19 Q CB -0.017 28.720 28.738 -0.001 0.000 1.054 19 Q HN 0.415 nan 8.270 nan 0.000 0.482 20 D N 0.857 121.256 120.400 -0.002 0.000 2.911 20 D HA -0.186 4.464 4.640 0.017 0.000 0.227 20 D C -0.693 175.605 176.300 -0.003 0.000 1.164 20 D CA 1.084 55.082 54.000 -0.003 0.000 0.782 20 D CB -0.818 39.981 40.800 -0.002 0.000 1.094 20 D HN 0.480 nan 8.370 nan 0.000 0.425 21 Q N -0.025 119.774 119.800 -0.003 0.000 2.274 21 Q HA 0.484 4.834 4.340 0.017 0.000 0.256 21 Q C 0.200 176.198 176.000 -0.004 0.000 0.927 21 Q CA -0.530 55.271 55.803 -0.003 0.000 0.939 21 Q CB 2.074 30.811 28.738 -0.003 0.000 1.201 21 Q HN -0.029 nan 8.270 nan 0.000 0.426 22 V N 2.137 122.048 119.914 -0.004 0.000 2.686 22 V HA 0.511 4.641 4.120 0.017 0.000 0.295 22 V C 0.221 176.312 176.094 -0.005 0.000 1.057 22 V CA -0.101 62.196 62.300 -0.005 0.000 1.012 22 V CB 1.628 33.447 31.823 -0.005 0.000 1.006 22 V HN 0.881 nan 8.190 nan 0.000 0.477 23 T N 3.094 117.644 114.554 -0.006 0.000 3.393 23 T HA 0.273 4.633 4.350 0.017 0.000 0.359 23 T C -1.089 173.606 174.700 -0.008 0.000 1.380 23 T CA -0.764 61.332 62.100 -0.006 0.000 1.132 23 T CB 1.568 70.433 68.868 -0.005 0.000 1.284 23 T HN 0.570 nan 8.240 nan 0.000 0.477 24 Q N 2.744 122.539 119.800 -0.008 0.000 2.368 24 Q HA 0.492 4.842 4.340 0.017 0.000 0.237 24 Q C -0.067 175.927 176.000 -0.010 0.000 0.987 24 Q CA -0.253 55.544 55.803 -0.010 0.000 0.896 24 Q CB 1.387 30.118 28.738 -0.011 0.000 1.241 24 Q HN 0.842 nan 8.270 nan 0.000 0.485 25 K N -0.345 120.048 120.400 -0.011 0.000 2.527 25 K HA 0.592 4.922 4.320 0.017 0.000 0.260 25 K C -2.962 173.630 176.600 -0.013 0.000 0.937 25 K CA -1.946 54.334 56.287 -0.011 0.000 0.826 25 K CB 1.972 34.467 32.500 -0.010 0.000 1.359 25 K HN 0.111 nan 8.250 nan 0.000 0.434 26 P HA -0.030 nan 4.420 nan 0.000 0.268 26 P C 0.606 177.895 177.300 -0.018 0.000 1.205 26 P CA -0.559 62.532 63.100 -0.014 0.000 0.771 26 P CB 0.495 32.189 31.700 -0.011 0.000 0.858 27 L N 4.664 125.874 121.223 -0.023 0.000 2.043 27 L HA -0.225 4.125 4.340 0.017 0.000 0.212 27 L C 2.445 179.299 176.870 -0.027 0.000 1.075 27 L CA 1.886 56.709 54.840 -0.028 0.000 0.752 27 L CB -0.894 41.145 42.059 -0.034 0.000 0.891 27 L HN 0.359 nan 8.230 nan 0.000 0.432 28 R N -1.201 119.286 120.500 -0.021 0.000 2.117 28 R HA -0.205 4.145 4.340 0.017 0.000 0.243 28 R C 1.664 177.955 176.300 -0.014 0.000 1.143 28 R CA 1.807 57.896 56.100 -0.017 0.000 0.968 28 R CB -1.236 29.059 30.300 -0.009 0.000 0.863 28 R HN 0.314 nan 8.270 nan 0.000 0.444 29 D N 0.945 121.338 120.400 -0.012 0.000 2.123 29 D HA -0.103 4.547 4.640 0.017 0.000 0.196 29 D C 1.993 178.284 176.300 -0.016 0.000 0.992 29 D CA 1.758 55.752 54.000 -0.009 0.000 0.833 29 D CB -0.217 40.578 40.800 -0.008 0.000 0.954 29 D HN 0.225 nan 8.370 nan 0.000 0.455 30 S N -0.363 115.324 115.700 -0.023 0.000 2.359 30 S HA -0.124 4.356 4.470 0.017 0.000 0.224 30 S C 2.276 176.852 174.600 -0.040 0.000 1.035 30 S CA 0.683 58.864 58.200 -0.031 0.000 1.018 30 S CB -0.275 62.904 63.200 -0.036 0.000 0.876 30 S HN 0.089 nan 8.310 nan 0.000 0.448 31 V N 1.631 121.519 119.914 -0.043 0.000 2.332 31 V HA -0.206 3.924 4.120 0.017 0.000 0.248 31 V C 2.376 178.442 176.094 -0.047 0.000 1.055 31 V CA 1.773 64.040 62.300 -0.055 0.000 1.038 31 V CB -0.515 31.277 31.823 -0.052 0.000 0.651 31 V HN 0.395 nan 8.190 nan 0.000 0.450 32 K N -0.359 120.028 120.400 -0.023 0.000 2.026 32 K HA -0.264 4.066 4.320 0.017 0.000 0.208 32 K C 2.367 178.959 176.600 -0.013 0.000 1.048 32 K CA 1.933 58.217 56.287 -0.005 0.000 0.929 32 K CB -0.208 32.299 32.500 0.012 0.000 0.713 32 K HN 0.527 nan 8.250 nan 0.000 0.439 33 Q N 0.079 119.869 119.800 -0.016 0.000 2.077 33 Q HA -0.243 4.107 4.340 0.017 0.000 0.206 33 Q C 1.894 177.874 176.000 -0.032 0.000 0.989 33 Q CA 1.951 57.745 55.803 -0.015 0.000 0.853 33 Q CB -0.241 28.488 28.738 -0.015 0.000 0.907 33 Q HN 0.392 nan 8.270 nan 0.000 0.418 34 A N 0.845 123.632 122.820 -0.055 0.000 1.873 34 A HA -0.216 4.114 4.320 0.017 0.000 0.218 34 A C 2.103 179.621 177.584 -0.110 0.000 1.193 34 A CA 1.750 53.739 52.037 -0.081 0.000 0.629 34 A CB -0.954 17.982 19.000 -0.107 0.000 0.826 34 A HN 0.479 nan 8.150 nan 0.000 0.447 35 L N -1.189 119.939 121.223 -0.159 0.000 2.017 35 L HA -0.225 4.125 4.340 0.017 0.000 0.208 35 L C 2.628 179.308 176.870 -0.317 0.000 1.073 35 L CA 1.940 56.584 54.840 -0.328 0.000 0.745 35 L CB -0.519 41.363 42.059 -0.294 0.000 0.894 35 L HN 0.334 nan 8.230 nan 0.000 0.432 36 K N 0.263 120.621 120.400 -0.070 0.000 2.001 36 K HA -0.267 4.063 4.320 0.017 0.000 0.214 36 K C 1.935 178.559 176.600 0.040 0.000 1.050 36 K CA 2.253 58.575 56.287 0.058 0.000 0.934 36 K CB -0.275 32.263 32.500 0.063 0.000 0.718 36 K HN 0.183 nan 8.250 nan 0.000 0.443 37 N N -0.388 118.318 118.700 0.010 0.000 2.043 37 N HA -0.250 4.500 4.740 0.017 0.000 0.193 37 N C 1.727 177.267 175.510 0.050 0.000 1.037 37 N CA 1.510 54.577 53.050 0.028 0.000 0.851 37 N CB -0.338 38.158 38.487 0.016 0.000 1.027 37 N HN 0.230 nan 8.380 nan 0.000 0.422 38 Y N 0.490 120.702 120.300 -0.146 0.000 2.040 38 Y HA -0.273 4.286 4.550 0.015 0.000 0.275 38 Y C 1.854 177.726 175.900 -0.047 0.000 1.171 38 Y CA 1.973 59.975 58.100 -0.163 0.000 1.123 38 Y CB -1.069 37.192 38.460 -0.333 0.000 0.963 38 Y HN 0.212 nan 8.280 nan 0.000 0.493 39 F N -0.517 119.392 119.950 -0.068 0.000 2.171 39 F HA -0.222 4.311 4.527 0.011 0.000 0.300 39 F C 2.598 178.323 175.800 -0.124 0.000 1.090 39 F CA 0.545 58.445 58.000 -0.167 0.000 1.293 39 F CB -0.639 38.330 39.000 -0.052 0.000 1.013 39 F HN 0.184 nan 8.300 nan 0.000 0.486 40 A N 0.020 122.912 122.820 0.120 0.000 1.877 40 A HA -0.246 4.084 4.320 0.017 0.000 0.216 40 A C 2.059 179.652 177.584 0.016 0.000 1.186 40 A CA 1.612 53.684 52.037 0.059 0.000 0.620 40 A CB -0.878 18.153 19.000 0.052 0.000 0.822 40 A HN 0.401 nan 8.150 nan 0.000 0.443 41 Q N -0.713 119.088 119.800 0.002 0.000 2.112 41 Q HA -0.130 4.220 4.340 0.017 0.000 0.206 41 Q C -0.021 175.957 176.000 -0.037 0.000 0.987 41 Q CA 1.117 56.914 55.803 -0.009 0.000 0.858 41 Q CB -0.565 28.181 28.738 0.013 0.000 0.905 41 Q HN 0.723 nan 8.270 nan 0.000 0.420 42 L N 0.069 121.237 121.223 -0.092 0.000 2.261 42 L HA 0.364 4.714 4.340 0.017 0.000 0.289 42 L C -0.927 175.909 176.870 -0.057 0.000 1.059 42 L CA -0.531 54.252 54.840 -0.095 0.000 0.816 42 L CB 0.597 42.544 42.059 -0.187 0.000 1.191 42 L HN -0.209 nan 8.230 nan 0.000 0.431 43 N N 3.585 122.263 118.700 -0.035 0.000 2.508 43 N HA 0.411 5.161 4.740 0.017 0.000 0.253 43 N C 1.314 176.806 175.510 -0.030 0.000 1.145 43 N CA 0.876 53.910 53.050 -0.027 0.000 0.973 43 N CB 0.784 39.261 38.487 -0.017 0.000 1.305 43 N HN 1.005 nan 8.380 nan 0.000 0.506 44 G N 1.315 110.091 108.800 -0.039 0.000 2.180 44 G HA2 -0.352 3.618 3.960 0.017 0.000 0.263 44 G HA3 -0.352 3.618 3.960 0.017 0.000 0.263 44 G C 0.112 174.992 174.900 -0.033 0.000 0.989 44 G CA 0.202 45.278 45.100 -0.040 0.000 0.692 44 G HN 0.588 nan 8.290 nan 0.000 0.526 45 Q N 1.119 120.899 119.800 -0.034 0.000 2.421 45 Q HA 0.356 4.706 4.340 0.017 0.000 0.255 45 Q C 0.117 176.106 176.000 -0.018 0.000 1.013 45 Q CA 0.417 56.207 55.803 -0.021 0.000 0.895 45 Q CB 0.663 29.390 28.738 -0.019 0.000 1.271 45 Q HN 0.672 nan 8.270 nan 0.000 0.460 46 D N 0.570 120.970 120.400 -0.000 0.000 2.225 46 D HA 0.294 4.944 4.640 0.017 0.000 0.249 46 D C -0.356 175.968 176.300 0.039 0.000 1.052 46 D CA -0.466 53.541 54.000 0.011 0.000 0.909 46 D CB 1.164 41.971 40.800 0.012 0.000 1.186 46 D HN 0.098 nan 8.370 nan 0.000 0.431 47 V N 1.531 121.483 119.914 0.064 0.000 2.617 47 V HA 0.221 4.351 4.120 0.017 0.000 0.298 47 V C 0.926 177.088 176.094 0.112 0.000 1.048 47 V CA -0.627 61.751 62.300 0.129 0.000 0.964 47 V CB 1.379 33.326 31.823 0.207 0.000 1.004 47 V HN 0.649 nan 8.190 nan 0.000 0.466 48 N N 0.840 119.614 118.700 0.124 0.000 3.046 48 N HA 0.106 4.856 4.740 0.017 0.000 0.240 48 N C -0.374 175.198 175.510 0.104 0.000 1.017 48 N CA -0.003 53.104 53.050 0.095 0.000 1.126 48 N CB 0.733 39.265 38.487 0.075 0.000 1.642 48 N HN 0.657 nan 8.380 nan 0.000 0.548 49 D N 1.997 122.461 120.400 0.107 0.000 2.930 49 D HA 0.107 4.757 4.640 0.017 0.000 0.304 49 D C 0.946 177.321 176.300 0.125 0.000 1.298 49 D CA -0.190 53.876 54.000 0.110 0.000 0.949 49 D CB 1.039 41.892 40.800 0.088 0.000 1.013 49 D HN 0.130 nan 8.370 nan 0.000 0.510 50 L N 0.451 121.766 121.223 0.153 0.000 2.131 50 L HA -0.145 4.205 4.340 0.017 0.000 0.210 50 L C 1.824 178.762 176.870 0.114 0.000 1.092 50 L CA 1.634 56.560 54.840 0.144 0.000 0.759 50 L CB -0.506 41.683 42.059 0.216 0.000 0.903 50 L HN 0.248 nan 8.230 nan 0.000 0.435 51 Y N 0.160 120.489 120.300 0.049 0.000 2.133 51 Y HA -0.259 4.297 4.550 0.009 0.000 0.287 51 Y C 2.602 178.517 175.900 0.025 0.000 1.134 51 Y CA 2.004 60.125 58.100 0.035 0.000 1.133 51 Y CB -0.044 38.438 38.460 0.036 0.000 0.987 51 Y HN 0.262 nan 8.280 nan 0.000 0.502 52 E N 0.359 120.670 120.200 0.185 0.000 2.130 52 E HA -0.233 4.127 4.350 0.017 0.000 0.196 52 E C 2.036 178.636 176.600 -0.001 0.000 0.998 52 E CA 1.358 57.817 56.400 0.098 0.000 0.806 52 E CB -0.665 29.104 29.700 0.114 0.000 0.738 52 E HN 0.503 nan 8.360 nan 0.000 0.459 53 L N -0.579 120.634 121.223 -0.017 0.000 1.989 53 L HA -0.154 4.196 4.340 0.017 0.000 0.211 53 L C 2.213 179.006 176.870 -0.128 0.000 1.071 53 L CA 1.608 56.407 54.840 -0.068 0.000 0.749 53 L CB -0.679 41.323 42.059 -0.094 0.000 0.890 53 L HN 0.077 nan 8.230 nan 0.000 0.431 54 V N -0.721 119.089 119.914 -0.173 0.000 2.307 54 V HA -0.245 3.885 4.120 0.017 0.000 0.245 54 V C 2.499 178.461 176.094 -0.219 0.000 1.045 54 V CA 1.548 63.722 62.300 -0.209 0.000 1.024 54 V CB -0.640 31.048 31.823 -0.226 0.000 0.651 54 V HN 0.484 nan 8.190 nan 0.000 0.449 55 L N 1.001 122.051 121.223 -0.289 0.000 1.997 55 L HA -0.239 4.111 4.340 0.017 0.000 0.216 55 L C 2.516 179.328 176.870 -0.097 0.000 1.074 55 L CA 2.633 57.338 54.840 -0.225 0.000 0.763 55 L CB -0.986 40.931 42.059 -0.235 0.000 0.890 55 L HN 0.268 nan 8.230 nan 0.000 0.434 56 A N -1.234 121.570 122.820 -0.028 0.000 1.940 56 A HA -0.274 4.056 4.320 0.017 0.000 0.219 56 A C 2.234 179.711 177.584 -0.179 0.000 1.176 56 A CA 1.849 53.891 52.037 0.008 0.000 0.631 56 A CB -0.717 18.361 19.000 0.130 0.000 0.814 56 A HN 0.544 nan 8.150 nan 0.000 0.446 57 E N -0.926 119.185 120.200 -0.149 0.000 2.418 57 E HA -0.010 4.350 4.350 0.017 0.000 0.197 57 E C 1.438 177.936 176.600 -0.171 0.000 1.026 57 E CA 0.984 57.286 56.400 -0.163 0.000 0.862 57 E CB 0.041 29.650 29.700 -0.152 0.000 0.799 57 E HN 0.318 nan 8.360 nan 0.000 0.518 58 V N -0.620 119.191 119.914 -0.172 0.000 3.013 58 V HA 0.032 4.162 4.120 0.017 0.000 0.238 58 V C 1.794 177.795 176.094 -0.156 0.000 1.161 58 V CA 0.602 62.814 62.300 -0.148 0.000 1.170 58 V CB 0.000 31.747 31.823 -0.128 0.000 0.917 58 V HN 0.141 nan 8.190 nan 0.000 0.478 59 E N 0.237 120.334 120.200 -0.171 0.000 2.077 59 E HA -0.276 4.084 4.350 0.017 0.000 0.193 59 E C 2.204 178.632 176.600 -0.286 0.000 0.989 59 E CA 1.546 57.852 56.400 -0.156 0.000 0.800 59 E CB -0.037 29.647 29.700 -0.028 0.000 0.746 59 E HN 0.627 nan 8.360 nan 0.000 0.452 60 Q N 0.018 119.510 119.800 -0.513 0.000 1.975 60 Q HA -0.154 4.196 4.340 0.017 0.000 0.205 60 Q C -0.702 175.162 176.000 -0.227 0.000 0.990 60 Q CA 1.947 57.462 55.803 -0.480 0.000 0.845 60 Q CB -0.936 27.491 28.738 -0.518 0.000 0.913 60 Q HN 0.300 nan 8.270 nan 0.000 0.420 61 P HA -0.160 nan 4.420 nan 0.000 0.222 61 P C 1.252 178.500 177.300 -0.087 0.000 1.147 61 P CA 0.967 63.999 63.100 -0.113 0.000 0.790 61 P CB 0.055 31.693 31.700 -0.105 0.000 0.780 62 L N -0.528 120.638 121.223 -0.094 0.000 2.068 62 L HA -0.025 4.325 4.340 0.017 0.000 0.204 62 L C 2.455 179.301 176.870 -0.041 0.000 1.076 62 L CA 1.557 56.359 54.840 -0.063 0.000 0.753 62 L CB -1.463 40.561 42.059 -0.059 0.000 0.910 62 L HN -0.201 nan 8.230 nan 0.000 0.439 63 L N -0.399 120.799 121.223 -0.042 0.000 2.056 63 L HA -0.178 4.172 4.340 0.017 0.000 0.207 63 L C 2.313 179.180 176.870 -0.006 0.000 1.078 63 L CA 1.491 56.327 54.840 -0.007 0.000 0.749 63 L CB -0.878 41.188 42.059 0.012 0.000 0.901 63 L HN 0.289 nan 8.230 nan 0.000 0.433 64 D N -0.355 120.028 120.400 -0.029 0.000 2.228 64 D HA -0.218 4.432 4.640 0.017 0.000 0.203 64 D C 2.066 178.365 176.300 -0.001 0.000 0.988 64 D CA 1.468 55.457 54.000 -0.019 0.000 0.864 64 D CB 0.176 40.951 40.800 -0.040 0.000 0.928 64 D HN 0.152 nan 8.370 nan 0.000 0.469 65 M N -0.621 118.977 119.600 -0.003 0.000 2.615 65 M HA 0.038 4.528 4.480 0.017 0.000 0.262 65 M C 2.325 178.653 176.300 0.047 0.000 1.198 65 M CA 0.408 55.716 55.300 0.013 0.000 1.165 65 M CB -0.221 32.370 32.600 -0.015 0.000 1.310 65 M HN 0.057 nan 8.290 nan 0.000 0.494 66 V N -1.401 118.533 119.914 0.035 0.000 2.307 66 V HA -0.194 3.937 4.120 0.017 0.000 0.245 66 V C 2.393 178.553 176.094 0.110 0.000 1.045 66 V CA 1.177 63.521 62.300 0.074 0.000 1.024 66 V CB -0.955 30.895 31.823 0.044 0.000 0.651 66 V HN 0.218 nan 8.190 nan 0.000 0.449 67 M N 0.469 120.109 119.600 0.066 0.000 2.073 67 M HA -0.247 4.243 4.480 0.017 0.000 0.258 67 M C 2.440 178.776 176.300 0.059 0.000 1.070 67 M CA 2.575 57.907 55.300 0.055 0.000 1.103 67 M CB -1.592 31.030 32.600 0.036 0.000 1.321 67 M HN 0.659 nan 8.290 nan 0.000 0.405 68 Q N -0.983 118.853 119.800 0.060 0.000 2.096 68 Q HA -0.263 4.087 4.340 0.017 0.000 0.208 68 Q C 2.141 178.195 176.000 0.090 0.000 0.993 68 Q CA 2.136 57.975 55.803 0.060 0.000 0.862 68 Q CB -0.384 28.387 28.738 0.056 0.000 0.915 68 Q HN 0.565 nan 8.270 nan 0.000 0.416 69 Y N 0.456 120.753 120.300 -0.006 0.000 2.263 69 Y HA -0.103 4.458 4.550 0.019 0.000 0.292 69 Y C 1.979 177.877 175.900 -0.003 0.000 1.130 69 Y CA 1.723 59.820 58.100 -0.005 0.000 1.179 69 Y CB -0.080 38.376 38.460 -0.006 0.000 0.998 69 Y HN 0.267 nan 8.280 nan 0.000 0.532 70 T N -2.176 112.416 114.554 0.063 0.000 3.235 70 T HA 0.148 4.508 4.350 0.017 0.000 0.251 70 T C 0.761 175.436 174.700 -0.042 0.000 1.060 70 T CA 0.101 62.187 62.100 -0.024 0.000 0.949 70 T CB -0.491 68.410 68.868 0.056 0.000 1.020 70 T HN 0.271 nan 8.240 nan 0.000 0.564 71 R N 0.436 120.908 120.500 -0.046 0.000 3.405 71 R HA -0.184 4.166 4.340 0.017 0.000 0.258 71 R C 1.314 177.605 176.300 -0.014 0.000 1.030 71 R CA 1.013 57.092 56.100 -0.035 0.000 0.691 71 R CB -1.869 28.395 30.300 -0.059 0.000 1.093 71 R HN 1.124 nan 8.270 nan 0.000 0.448 72 G N -1.341 107.460 108.800 0.002 0.000 2.195 72 G HA2 -0.384 3.586 3.960 0.017 0.000 0.246 72 G HA3 -0.384 3.586 3.960 0.017 0.000 0.246 72 G C -0.044 174.861 174.900 0.009 0.000 0.984 72 G CA 0.065 45.169 45.100 0.008 0.000 0.633 72 G HN 0.613 nan 8.290 nan 0.000 0.525 73 N N 1.490 120.194 118.700 0.007 0.000 2.400 73 N HA 0.267 5.017 4.740 0.017 0.000 0.267 73 N C 1.597 177.118 175.510 0.019 0.000 1.208 73 N CA 0.396 53.451 53.050 0.008 0.000 0.951 73 N CB 0.330 38.818 38.487 0.001 0.000 1.227 73 N HN 0.613 nan 8.380 nan 0.000 0.488 74 Q N 1.593 121.404 119.800 0.018 0.000 2.096 74 Q HA -0.157 4.193 4.340 0.017 0.000 0.204 74 Q C 1.116 177.130 176.000 0.023 0.000 0.982 74 Q CA 2.034 57.851 55.803 0.022 0.000 0.850 74 Q CB -0.017 28.733 28.738 0.019 0.000 0.901 74 Q HN 0.648 nan 8.270 nan 0.000 0.422 75 T N 0.710 115.275 114.554 0.018 0.000 2.684 75 T HA -0.156 4.204 4.350 0.017 0.000 0.267 75 T C 1.766 176.480 174.700 0.023 0.000 1.036 75 T CA 1.152 63.263 62.100 0.018 0.000 1.148 75 T CB -0.144 68.732 68.868 0.013 0.000 0.863 75 T HN 0.246 nan 8.240 nan 0.000 0.436 76 R N 0.763 121.278 120.500 0.025 0.000 2.075 76 R HA 0.089 4.439 4.340 0.017 0.000 0.232 76 R C 2.897 179.227 176.300 0.050 0.000 1.126 76 R CA 1.101 57.222 56.100 0.036 0.000 0.963 76 R CB -0.650 29.670 30.300 0.033 0.000 0.858 76 R HN 0.390 nan 8.270 nan 0.000 0.435 77 A N 1.734 124.585 122.820 0.052 0.000 1.859 77 A HA -0.252 4.078 4.320 0.017 0.000 0.218 77 A C 2.418 180.027 177.584 0.042 0.000 1.209 77 A CA 2.284 54.354 52.037 0.056 0.000 0.639 77 A CB -0.972 18.058 19.000 0.049 0.000 0.835 77 A HN 0.417 nan 8.150 nan 0.000 0.450 78 A N -0.922 121.918 122.820 0.034 0.000 2.024 78 A HA -0.045 4.285 4.320 0.017 0.000 0.220 78 A C 2.143 179.742 177.584 0.025 0.000 1.164 78 A CA 1.704 53.758 52.037 0.028 0.000 0.643 78 A CB -0.587 18.427 19.000 0.024 0.000 0.806 78 A HN 0.518 nan 8.150 nan 0.000 0.451 79 L N -2.008 119.232 121.223 0.028 0.000 2.162 79 L HA 0.007 4.357 4.340 0.017 0.000 0.205 79 L C 2.714 179.599 176.870 0.026 0.000 1.086 79 L CA 1.132 55.987 54.840 0.025 0.000 0.778 79 L CB -0.365 41.709 42.059 0.026 0.000 0.928 79 L HN 0.432 nan 8.230 nan 0.000 0.446 80 M N -0.549 119.071 119.600 0.033 0.000 2.132 80 M HA -0.210 4.280 4.480 0.017 0.000 0.263 80 M C 2.304 178.612 176.300 0.012 0.000 1.065 80 M CA 1.872 57.189 55.300 0.029 0.000 1.122 80 M CB 0.043 32.672 32.600 0.047 0.000 1.365 80 M HN 0.211 nan 8.290 nan 0.000 0.411 81 M N -1.138 118.471 119.600 0.015 0.000 2.254 81 M HA 0.030 4.520 4.480 0.017 0.000 0.265 81 M C 1.187 177.494 176.300 0.011 0.000 1.066 81 M CA 1.240 56.546 55.300 0.009 0.000 1.123 81 M CB -0.033 32.576 32.600 0.015 0.000 1.388 81 M HN 0.585 nan 8.290 nan 0.000 0.425 82 G N 2.258 111.067 108.800 0.014 0.000 2.140 82 G HA2 -0.195 3.775 3.960 0.017 0.000 0.211 82 G HA3 -0.195 3.775 3.960 0.017 0.000 0.211 82 G C -0.007 174.902 174.900 0.016 0.000 1.013 82 G CA 0.256 45.364 45.100 0.014 0.000 0.705 82 G HN 0.595 nan 8.290 nan 0.000 0.508 83 I N -3.237 117.344 120.570 0.019 0.000 2.892 83 I HA 0.605 4.785 4.170 0.017 0.000 0.306 83 I C 0.093 176.222 176.117 0.019 0.000 1.078 83 I CA -1.494 59.818 61.300 0.020 0.000 1.032 83 I CB 1.789 39.803 38.000 0.024 0.000 1.229 83 I HN 0.004 nan 8.210 nan 0.000 0.435 84 N N 3.020 121.730 118.700 0.018 0.000 2.412 84 N HA -0.035 4.715 4.740 0.017 0.000 0.254 84 N C 0.875 176.395 175.510 0.017 0.000 1.232 84 N CA 0.269 53.328 53.050 0.015 0.000 0.880 84 N CB 1.004 39.499 38.487 0.013 0.000 1.076 84 N HN 0.748 nan 8.380 nan 0.000 0.458 85 R N 2.849 123.358 120.500 0.016 0.000 2.127 85 R HA -0.124 4.226 4.340 0.017 0.000 0.238 85 R C 1.859 178.168 176.300 0.015 0.000 1.134 85 R CA 1.858 57.967 56.100 0.016 0.000 0.975 85 R CB -0.471 29.838 30.300 0.014 0.000 0.865 85 R HN 0.770 nan 8.270 nan 0.000 0.447 86 G N -0.579 108.229 108.800 0.012 0.000 2.433 86 G HA2 -0.241 3.729 3.960 0.017 0.000 0.216 86 G HA3 -0.241 3.729 3.960 0.017 0.000 0.216 86 G C 1.303 176.210 174.900 0.010 0.000 1.186 86 G CA 1.217 46.322 45.100 0.009 0.000 0.779 86 G HN 0.334 nan 8.290 nan 0.000 0.543 87 T N 1.333 115.895 114.554 0.013 0.000 2.665 87 T HA -0.194 4.166 4.350 0.017 0.000 0.268 87 T C 2.238 176.951 174.700 0.022 0.000 1.035 87 T CA 1.403 63.513 62.100 0.016 0.000 1.151 87 T CB -0.339 68.541 68.868 0.020 0.000 0.862 87 T HN 0.144 nan 8.240 nan 0.000 0.438 88 L N 1.582 122.820 121.223 0.026 0.000 2.042 88 L HA -0.086 4.264 4.340 0.017 0.000 0.210 88 L C 2.359 179.248 176.870 0.032 0.000 1.076 88 L CA 1.691 56.551 54.840 0.034 0.000 0.749 88 L CB -0.585 41.493 42.059 0.032 0.000 0.893 88 L HN 0.138 nan 8.230 nan 0.000 0.432 89 R N -0.529 119.984 120.500 0.021 0.000 2.073 89 R HA -0.153 4.197 4.340 0.017 0.000 0.234 89 R C 2.353 178.658 176.300 0.009 0.000 1.134 89 R CA 1.289 57.399 56.100 0.016 0.000 0.952 89 R CB -0.589 29.717 30.300 0.010 0.000 0.850 89 R HN 0.297 nan 8.270 nan 0.000 0.433 90 K N 1.638 122.039 120.400 0.001 0.000 2.044 90 K HA -0.185 4.145 4.320 0.017 0.000 0.210 90 K C 1.849 178.428 176.600 -0.035 0.000 1.049 90 K CA 1.632 57.909 56.287 -0.017 0.000 0.927 90 K CB -0.005 32.485 32.500 -0.016 0.000 0.713 90 K HN 0.153 nan 8.250 nan 0.000 0.443 91 K N 0.350 120.748 120.400 -0.005 0.000 2.097 91 K HA -0.076 4.254 4.320 0.017 0.000 0.205 91 K C 2.268 178.908 176.600 0.067 0.000 1.050 91 K CA 0.986 57.281 56.287 0.014 0.000 0.938 91 K CB -0.093 32.474 32.500 0.111 0.000 0.718 91 K HN 0.125 nan 8.250 nan 0.000 0.442 92 L N 0.817 122.084 121.223 0.075 0.000 2.093 92 L HA -0.170 4.180 4.340 0.017 0.000 0.208 92 L C 2.452 179.353 176.870 0.051 0.000 1.085 92 L CA 1.032 55.928 54.840 0.093 0.000 0.755 92 L CB -0.268 41.828 42.059 0.062 0.000 0.904 92 L HN 0.053 nan 8.230 nan 0.000 0.435 93 K N 0.892 121.292 120.400 0.001 0.000 2.103 93 K HA -0.188 4.142 4.320 0.017 0.000 0.204 93 K C 2.118 178.676 176.600 -0.069 0.000 1.052 93 K CA 1.296 57.570 56.287 -0.022 0.000 0.945 93 K CB -0.068 32.415 32.500 -0.027 0.000 0.722 93 K HN 0.018 nan 8.250 nan 0.000 0.443 94 K N -0.838 119.464 120.400 -0.164 0.000 2.152 94 K HA -0.171 4.159 4.320 0.017 0.000 0.206 94 K C 0.538 176.884 176.600 -0.423 0.000 1.048 94 K CA 1.425 57.498 56.287 -0.356 0.000 0.933 94 K CB -0.026 32.122 32.500 -0.586 0.000 0.721 94 K HN 0.236 nan 8.250 nan 0.000 0.447 95 Y N -0.432 119.866 120.300 -0.002 0.000 2.555 95 Y HA 0.285 4.844 4.550 0.014 0.000 0.259 95 Y C 0.976 176.873 175.900 -0.004 0.000 1.179 95 Y CA -0.132 57.964 58.100 -0.005 0.000 1.230 95 Y CB 0.752 39.207 38.460 -0.009 0.000 1.146 95 Y HN 0.212 nan 8.280 nan 0.000 0.526 96 G N 1.842 110.691 108.800 0.081 0.000 2.321 96 G HA2 -0.336 3.635 3.960 0.017 0.000 0.287 96 G HA3 -0.336 3.635 3.960 0.017 0.000 0.287 96 G C 0.317 175.254 174.900 0.063 0.000 1.018 96 G CA 0.662 45.795 45.100 0.054 0.000 0.855 96 G HN 0.458 nan 8.290 nan 0.000 0.507 97 M N -0.330 119.319 119.600 0.081 0.000 2.901 97 M HA 0.469 4.959 4.480 0.017 0.000 0.294 97 M C 0.078 176.405 176.300 0.045 0.000 1.255 97 M CA -0.427 54.910 55.300 0.060 0.000 1.274 97 M CB -0.304 32.334 32.600 0.064 0.000 1.173 97 M HN 0.464 nan 8.290 nan 0.000 0.525 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.750 4.740 0.017 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.501 38.487 0.023 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667