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 2r76_1_B DATA FIRST_RESID 36 DATA SEQUENCE NQLSLSSSDE YKELTRLVRE RLRLNNVKIV DAANDVPVLR LITDSLERST DATA SEQUENCE LSLYPTGNVA EYELIYFVEF AVALPGKEAQ PFKIEIRRDY LDDPRTALAK DATA SEQUENCE SREXELLVKE XRIQAADRIL QSXASTEVN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 36 N C 0.000 175.508 175.510 -0.004 0.000 1.280 36 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 36 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 37 Q N 1.391 121.189 119.800 -0.003 0.000 2.544 37 Q HA 0.896 5.236 4.340 0.000 0.000 0.291 37 Q C -1.391 174.609 176.000 -0.001 0.000 1.068 37 Q CA -1.108 54.694 55.803 -0.002 0.000 0.785 37 Q CB 2.423 31.160 28.738 -0.001 0.000 1.481 37 Q HN 0.401 nan 8.270 nan 0.000 0.430 38 L N -2.833 118.390 121.223 -0.000 0.000 3.020 38 L HA 0.710 5.050 4.340 0.000 0.000 0.273 38 L C -1.327 175.545 176.870 0.002 0.000 1.018 38 L CA -0.666 54.176 54.840 0.003 0.000 0.950 38 L CB 1.536 43.596 42.059 0.003 0.000 1.510 38 L HN 0.803 nan 8.230 nan 0.000 0.404 39 S N 0.797 116.501 115.700 0.006 0.000 2.475 39 S HA 0.830 5.300 4.470 0.000 0.000 0.298 39 S C -0.669 173.935 174.600 0.006 0.000 1.119 39 S CA -0.571 57.632 58.200 0.005 0.000 1.085 39 S CB 1.669 64.873 63.200 0.006 0.000 1.028 39 S HN 0.936 nan 8.310 nan 0.000 0.489 40 L N 2.789 124.013 121.223 0.001 0.000 2.301 40 L HA 0.570 4.910 4.340 0.000 0.000 0.278 40 L C -0.145 176.722 176.870 -0.004 0.000 1.022 40 L CA -0.033 54.807 54.840 -0.000 0.000 0.854 40 L CB 1.169 43.222 42.059 -0.010 0.000 1.226 40 L HN 0.849 nan 8.230 nan 0.000 0.429 41 S N 3.262 118.966 115.700 0.007 0.000 2.480 41 S HA 0.760 5.230 4.470 0.000 0.000 0.286 41 S C -0.429 174.173 174.600 0.003 0.000 1.180 41 S CA -0.251 57.950 58.200 0.002 0.000 1.075 41 S CB 0.723 63.931 63.200 0.013 0.000 0.996 41 S HN 0.769 nan 8.310 nan 0.000 0.487 42 S N 2.970 118.660 115.700 -0.017 0.000 2.546 42 S HA 0.457 4.927 4.470 0.000 0.000 0.274 42 S C 0.713 175.294 174.600 -0.031 0.000 1.121 42 S CA -0.643 57.546 58.200 -0.018 0.000 0.887 42 S CB 1.626 64.805 63.200 -0.036 0.000 1.094 42 S HN 0.641 nan 8.310 nan 0.000 0.474 43 S N 1.897 117.590 115.700 -0.012 0.000 2.428 43 S HA 0.090 4.560 4.470 0.000 0.000 0.230 43 S C -0.243 174.339 174.600 -0.030 0.000 1.014 43 S CA 0.749 58.942 58.200 -0.011 0.000 0.957 43 S CB -0.130 63.075 63.200 0.010 0.000 0.784 43 S HN 0.727 nan 8.310 nan 0.000 0.499 44 D N 0.674 121.048 120.400 -0.044 0.000 2.375 44 D HA 0.196 4.836 4.640 0.000 0.000 0.259 44 D C 0.050 176.250 176.300 -0.166 0.000 1.235 44 D CA -0.089 53.868 54.000 -0.071 0.000 0.924 44 D CB 1.216 42.024 40.800 0.014 0.000 1.143 44 D HN 0.262 nan 8.370 nan 0.000 0.529 45 E N 0.374 120.350 120.200 -0.374 0.000 2.160 45 E HA -0.206 4.144 4.350 0.000 0.000 0.195 45 E C 0.610 176.967 176.600 -0.404 0.000 0.991 45 E CA 1.308 57.440 56.400 -0.447 0.000 0.810 45 E CB -0.027 29.277 29.700 -0.659 0.000 0.742 45 E HN 0.518 nan 8.360 nan 0.000 0.466 46 Y N 1.423 121.732 120.300 0.014 0.000 2.490 46 Y HA 0.083 4.633 4.550 -0.000 0.000 0.281 46 Y C 0.730 176.638 175.900 0.014 0.000 1.174 46 Y CA -0.247 57.859 58.100 0.011 0.000 1.295 46 Y CB -0.515 37.950 38.460 0.009 0.000 1.062 46 Y HN -0.093 nan 8.280 nan 0.000 0.522 47 K N 1.220 121.669 120.400 0.083 0.000 2.436 47 K HA -0.021 4.299 4.320 0.000 0.000 0.275 47 K C 0.673 177.308 176.600 0.059 0.000 0.999 47 K CA -0.116 56.217 56.287 0.077 0.000 0.980 47 K CB 0.808 33.346 32.500 0.063 0.000 0.919 47 K HN 0.017 nan 8.250 nan 0.000 0.484 48 E N 2.047 122.279 120.200 0.052 0.000 2.171 48 E HA -0.198 4.152 4.350 0.000 0.000 0.197 48 E C 1.571 178.185 176.600 0.022 0.000 0.997 48 E CA 1.057 57.473 56.400 0.026 0.000 0.810 48 E CB -0.192 29.509 29.700 0.000 0.000 0.738 48 E HN 0.738 nan 8.360 nan 0.000 0.467 49 L N 0.895 122.148 121.223 0.051 0.000 1.994 49 L HA -0.146 4.194 4.340 0.000 0.000 0.208 49 L C 2.232 179.118 176.870 0.026 0.000 1.071 49 L CA 2.028 56.906 54.840 0.064 0.000 0.745 49 L CB -1.046 41.096 42.059 0.138 0.000 0.892 49 L HN 0.008 nan 8.230 nan 0.000 0.431 50 T N -0.131 114.435 114.554 0.020 0.000 2.653 50 T HA -0.301 4.049 4.350 0.000 0.000 0.268 50 T C 2.001 176.697 174.700 -0.007 0.000 1.035 50 T CA 2.009 64.106 62.100 -0.004 0.000 1.154 50 T CB -0.350 68.504 68.868 -0.023 0.000 0.862 50 T HN 0.367 nan 8.240 nan 0.000 0.441 51 R N 0.496 120.999 120.500 0.004 0.000 2.073 51 R HA -0.014 4.326 4.340 0.000 0.000 0.234 51 R C 2.445 178.742 176.300 -0.006 0.000 1.134 51 R CA 1.255 57.357 56.100 0.004 0.000 0.952 51 R CB -0.417 29.892 30.300 0.015 0.000 0.850 51 R HN 0.378 nan 8.270 nan 0.000 0.433 52 L N 0.879 122.097 121.223 -0.009 0.000 2.083 52 L HA -0.132 4.208 4.340 0.000 0.000 0.209 52 L C 2.522 179.377 176.870 -0.025 0.000 1.083 52 L CA 1.114 55.943 54.840 -0.018 0.000 0.752 52 L CB -0.497 41.548 42.059 -0.023 0.000 0.899 52 L HN 0.233 nan 8.230 nan 0.000 0.433 53 V N -2.795 117.102 119.914 -0.028 0.000 2.759 53 V HA -0.166 3.954 4.120 0.000 0.000 0.256 53 V C 2.406 178.478 176.094 -0.037 0.000 1.080 53 V CA 1.163 63.437 62.300 -0.044 0.000 1.101 53 V CB -0.639 31.150 31.823 -0.057 0.000 0.698 53 V HN 0.352 nan 8.190 nan 0.000 0.477 54 R N 1.307 121.792 120.500 -0.026 0.000 2.062 54 R HA -0.050 4.290 4.340 0.000 0.000 0.226 54 R C 2.392 178.680 176.300 -0.018 0.000 1.125 54 R CA 1.587 57.675 56.100 -0.021 0.000 0.966 54 R CB -0.298 29.994 30.300 -0.015 0.000 0.861 54 R HN 0.806 nan 8.270 nan 0.000 0.433 55 E N 0.358 120.548 120.200 -0.017 0.000 2.347 55 E HA -0.163 4.187 4.350 0.000 0.000 0.196 55 E C 1.752 178.340 176.600 -0.020 0.000 1.008 55 E CA 1.070 57.461 56.400 -0.015 0.000 0.852 55 E CB -0.023 29.669 29.700 -0.013 0.000 0.783 55 E HN 0.088 nan 8.360 nan 0.000 0.505 56 R N -0.583 119.902 120.500 -0.025 0.000 2.254 56 R HA 0.185 4.525 4.340 0.000 0.000 0.195 56 R C 1.541 177.822 176.300 -0.031 0.000 0.957 56 R CA 0.177 56.259 56.100 -0.029 0.000 1.024 56 R CB 0.027 30.305 30.300 -0.036 0.000 0.952 56 R HN 0.257 nan 8.270 nan 0.000 0.484 57 L N 1.011 122.216 121.223 -0.030 0.000 2.209 57 L HA 0.029 4.369 4.340 0.000 0.000 0.207 57 L C 2.137 178.994 176.870 -0.022 0.000 1.094 57 L CA 1.462 56.284 54.840 -0.029 0.000 0.790 57 L CB -0.236 41.805 42.059 -0.030 0.000 0.932 57 L HN 0.119 nan 8.230 nan 0.000 0.447 58 R N -1.228 119.261 120.500 -0.018 0.000 2.073 58 R HA -0.101 4.239 4.340 0.000 0.000 0.229 58 R C 1.972 178.263 176.300 -0.014 0.000 1.120 58 R CA 1.244 57.335 56.100 -0.014 0.000 0.967 58 R CB -1.168 29.125 30.300 -0.011 0.000 0.862 58 R HN 0.220 nan 8.270 nan 0.000 0.436 59 L N 1.754 122.968 121.223 -0.016 0.000 2.551 59 L HA -0.048 4.292 4.340 0.000 0.000 0.230 59 L C 0.238 177.099 176.870 -0.016 0.000 1.163 59 L CA 1.606 56.437 54.840 -0.016 0.000 0.826 59 L CB -0.428 41.621 42.059 -0.017 0.000 0.943 59 L HN 0.332 nan 8.230 nan 0.000 0.452 60 N N -0.601 118.089 118.700 -0.018 0.000 2.235 60 N HA 0.134 4.874 4.740 0.000 0.000 0.231 60 N C -0.312 175.190 175.510 -0.014 0.000 1.177 60 N CA 0.010 53.050 53.050 -0.017 0.000 0.874 60 N CB 0.069 38.542 38.487 -0.022 0.000 1.097 60 N HN 0.313 nan 8.380 nan 0.000 0.518 61 N N 0.464 119.157 118.700 -0.012 0.000 2.740 61 N HA -0.149 4.591 4.740 0.000 0.000 0.248 61 N C -1.337 174.167 175.510 -0.010 0.000 1.062 61 N CA -0.075 52.968 53.050 -0.010 0.000 0.704 61 N CB -0.606 37.876 38.487 -0.009 0.000 0.968 61 N HN -0.037 nan 8.380 nan 0.000 0.547 62 V N 0.763 120.670 119.914 -0.012 0.000 2.417 62 V HA 0.263 4.383 4.120 0.000 0.000 0.291 62 V C 0.457 176.545 176.094 -0.010 0.000 1.024 62 V CA -0.538 61.755 62.300 -0.012 0.000 0.861 62 V CB 1.866 33.679 31.823 -0.016 0.000 0.985 62 V HN 0.107 nan 8.190 nan 0.000 0.436 63 K N 4.307 124.703 120.400 -0.008 0.000 2.143 63 K HA 0.628 4.948 4.320 0.000 0.000 0.272 63 K C -0.967 175.630 176.600 -0.006 0.000 1.001 63 K CA -0.525 55.758 56.287 -0.006 0.000 0.915 63 K CB 0.981 33.479 32.500 -0.004 0.000 1.047 63 K HN 0.605 nan 8.250 nan 0.000 0.458 64 I N 5.412 125.979 120.570 -0.006 0.000 2.355 64 I HA 0.216 4.386 4.170 0.000 0.000 0.288 64 I C -0.065 176.050 176.117 -0.003 0.000 0.999 64 I CA -0.950 60.346 61.300 -0.005 0.000 1.163 64 I CB 1.398 39.393 38.000 -0.008 0.000 1.316 64 I HN 0.375 nan 8.210 nan 0.000 0.454 65 V N 2.228 122.141 119.914 -0.002 0.000 3.181 65 V HA 0.607 4.727 4.120 0.000 0.000 0.314 65 V C -0.228 175.866 176.094 -0.000 0.000 1.173 65 V CA -0.801 61.498 62.300 -0.001 0.000 1.052 65 V CB 1.989 33.812 31.823 0.000 0.000 1.123 65 V HN 0.486 nan 8.190 nan 0.000 0.454 66 D N 0.726 121.126 120.400 0.000 0.000 2.398 66 D HA 0.476 5.116 4.640 0.000 0.000 0.247 66 D C 0.482 176.783 176.300 0.002 0.000 1.227 66 D CA 0.610 54.611 54.000 0.001 0.000 0.980 66 D CB 1.274 42.075 40.800 0.001 0.000 1.106 66 D HN 1.111 nan 8.370 nan 0.000 0.493 67 A N -0.184 122.637 122.820 0.003 0.000 2.565 67 A HA 0.423 4.743 4.320 0.000 0.000 0.237 67 A C -0.151 177.436 177.584 0.005 0.000 1.053 67 A CA 0.494 52.534 52.037 0.004 0.000 0.755 67 A CB -0.092 18.910 19.000 0.004 0.000 0.980 67 A HN 0.565 nan 8.150 nan 0.000 0.506 68 A N 2.550 125.373 122.820 0.006 0.000 2.532 68 A HA 0.509 4.829 4.320 0.000 0.000 0.296 68 A C 0.487 178.075 177.584 0.007 0.000 1.058 68 A CA -0.597 51.443 52.037 0.005 0.000 0.729 68 A CB 0.539 19.542 19.000 0.005 0.000 1.285 68 A HN 0.773 nan 8.150 nan 0.000 0.396 69 N N 1.411 120.115 118.700 0.006 0.000 2.348 69 N HA -0.164 4.576 4.740 0.000 0.000 0.185 69 N C 0.454 175.968 175.510 0.007 0.000 1.019 69 N CA 1.729 54.783 53.050 0.007 0.000 0.880 69 N CB 0.225 38.715 38.487 0.006 0.000 0.965 69 N HN 0.880 nan 8.380 nan 0.000 0.437 70 D N -0.185 120.219 120.400 0.007 0.000 2.363 70 D HA 0.043 4.683 4.640 0.000 0.000 0.214 70 D C -0.089 176.216 176.300 0.007 0.000 1.093 70 D CA -0.040 53.964 54.000 0.007 0.000 0.837 70 D CB 0.309 41.112 40.800 0.005 0.000 0.948 70 D HN -0.147 nan 8.370 nan 0.000 0.507 71 V N 3.018 122.936 119.914 0.008 0.000 2.407 71 V HA 0.290 4.410 4.120 0.000 0.000 0.291 71 V C -2.265 173.836 176.094 0.012 0.000 1.018 71 V CA -1.732 60.573 62.300 0.008 0.000 0.842 71 V CB 2.014 33.841 31.823 0.007 0.000 0.996 71 V HN 0.002 nan 8.190 nan 0.000 0.426 72 P HA 0.077 nan 4.420 nan 0.000 0.264 72 P C -0.388 176.925 177.300 0.021 0.000 1.193 72 P CA 0.366 63.478 63.100 0.019 0.000 0.763 72 P CB 1.196 32.907 31.700 0.018 0.000 0.810 73 V N 2.331 122.262 119.914 0.028 0.000 2.532 73 V HA 0.540 4.661 4.120 0.000 0.000 0.295 73 V C -0.334 175.790 176.094 0.049 0.000 1.041 73 V CA -1.083 61.236 62.300 0.032 0.000 0.926 73 V CB 1.394 33.234 31.823 0.030 0.000 0.992 73 V HN 0.379 nan 8.190 nan 0.000 0.457 74 L N 4.645 125.897 121.223 0.048 0.000 2.316 74 L HA 0.658 4.998 4.340 0.000 0.000 0.280 74 L C -0.219 176.699 176.870 0.080 0.000 1.006 74 L CA -0.554 54.332 54.840 0.076 0.000 0.836 74 L CB 1.166 43.252 42.059 0.046 0.000 1.221 74 L HN 0.959 nan 8.230 nan 0.000 0.418 75 R N 4.533 125.103 120.500 0.117 0.000 2.338 75 R HA 0.599 4.939 4.340 0.000 0.000 0.317 75 R C -1.442 174.947 176.300 0.149 0.000 0.968 75 R CA -0.787 55.373 56.100 0.100 0.000 0.849 75 R CB 0.967 31.312 30.300 0.074 0.000 1.128 75 R HN 0.601 nan 8.270 nan 0.000 0.448 76 L N 6.616 127.900 121.223 0.101 0.000 2.261 76 L HA 0.273 4.613 4.340 0.000 0.000 0.289 76 L C 0.771 177.692 176.870 0.084 0.000 1.059 76 L CA 0.345 55.248 54.840 0.106 0.000 0.816 76 L CB 1.237 43.327 42.059 0.051 0.000 1.191 76 L HN 0.802 nan 8.230 nan 0.000 0.431 77 I N 1.051 121.683 120.570 0.103 0.000 2.512 77 I HA 0.101 4.271 4.170 0.000 0.000 0.247 77 I C 0.252 176.397 176.117 0.048 0.000 1.094 77 I CA 0.624 61.963 61.300 0.064 0.000 1.427 77 I CB 0.224 38.258 38.000 0.057 0.000 1.149 77 I HN 0.675 nan 8.210 nan 0.000 0.438 78 T N -0.844 113.742 114.554 0.055 0.000 2.886 78 T HA 0.424 4.774 4.350 0.000 0.000 0.330 78 T C -1.813 172.904 174.700 0.027 0.000 1.488 78 T CA -0.992 61.129 62.100 0.035 0.000 1.054 78 T CB 2.483 71.359 68.868 0.013 0.000 1.348 78 T HN 0.192 nan 8.240 nan 0.000 0.489 79 D N -0.097 120.317 120.400 0.024 0.000 2.970 79 D HA 0.547 5.187 4.640 0.000 0.000 0.230 79 D C -0.895 175.440 176.300 0.060 0.000 1.276 79 D CA -0.584 53.399 54.000 -0.030 0.000 0.910 79 D CB 1.696 42.499 40.800 0.006 0.000 1.590 79 D HN 0.796 nan 8.370 nan 0.000 0.551 80 S N 1.007 116.752 115.700 0.076 0.000 2.599 80 S HA 0.730 5.200 4.470 0.000 0.000 0.287 80 S C -0.965 173.869 174.600 0.390 0.000 1.105 80 S CA -0.939 57.368 58.200 0.179 0.000 0.899 80 S CB 2.084 65.297 63.200 0.022 0.000 1.100 80 S HN 0.478 nan 8.310 nan 0.000 0.482 81 L N 0.981 122.403 121.223 0.332 0.000 2.346 81 L HA 0.731 5.071 4.340 0.000 0.000 0.276 81 L C -0.629 176.408 176.870 0.278 0.000 1.006 81 L CA -0.288 54.764 54.840 0.352 0.000 0.817 81 L CB 1.704 43.908 42.059 0.241 0.000 1.272 81 L HN 1.012 nan 8.230 nan 0.000 0.421 82 E N 3.991 124.373 120.200 0.304 0.000 2.256 82 E HA 0.488 4.838 4.350 0.000 0.000 0.268 82 E C -1.377 175.312 176.600 0.148 0.000 0.877 82 E CA -0.846 55.703 56.400 0.248 0.000 0.757 82 E CB 1.295 31.252 29.700 0.428 0.000 1.183 82 E HN 0.444 nan 8.360 nan 0.000 0.418 83 R N 2.048 122.599 120.500 0.085 0.000 2.621 83 R HA 0.512 4.852 4.340 0.000 0.000 0.292 83 R C -1.621 174.701 176.300 0.037 0.000 0.969 83 R CA -0.415 55.700 56.100 0.025 0.000 0.887 83 R CB 1.821 32.076 30.300 -0.075 0.000 1.180 83 R HN 0.726 nan 8.270 nan 0.000 0.450 84 S N 0.320 116.068 115.700 0.079 0.000 2.537 84 S HA 0.274 4.744 4.470 0.000 0.000 0.270 84 S C -0.649 174.091 174.600 0.233 0.000 1.142 84 S CA -0.803 57.476 58.200 0.130 0.000 0.870 84 S CB 1.431 64.688 63.200 0.095 0.000 1.112 84 S HN 0.557 nan 8.310 nan 0.000 0.466 85 T N 1.162 115.850 114.554 0.222 0.000 2.867 85 T HA 0.303 4.653 4.350 0.000 0.000 0.297 85 T C 0.632 175.337 174.700 0.008 0.000 0.989 85 T CA -0.383 61.783 62.100 0.111 0.000 1.159 85 T CB 0.530 69.419 68.868 0.034 0.000 0.928 85 T HN 0.678 nan 8.240 nan 0.000 0.538 86 L N 2.387 123.565 121.223 -0.075 0.000 2.445 86 L HA 0.459 4.799 4.340 0.000 0.000 0.207 86 L C 0.823 177.621 176.870 -0.120 0.000 1.053 86 L CA 0.742 55.534 54.840 -0.079 0.000 0.841 86 L CB 0.423 42.433 42.059 -0.082 0.000 1.074 86 L HN 0.853 nan 8.230 nan 0.000 0.479 87 S N -0.641 114.940 115.700 -0.199 0.000 2.543 87 S HA 0.635 5.105 4.470 0.000 0.000 0.271 87 S C -1.676 172.755 174.600 -0.282 0.000 1.148 87 S CA -0.760 57.315 58.200 -0.209 0.000 0.914 87 S CB 0.844 63.914 63.200 -0.215 0.000 1.096 87 S HN 0.071 nan 8.310 nan 0.000 0.471 88 L N 2.945 124.044 121.223 -0.207 0.000 2.322 88 L HA 0.693 5.033 4.340 0.000 0.000 0.281 88 L C -0.424 176.369 176.870 -0.129 0.000 1.014 88 L CA -0.971 53.759 54.840 -0.184 0.000 0.815 88 L CB -0.290 41.713 42.059 -0.094 0.000 1.247 88 L HN 0.570 nan 8.230 nan 0.000 0.421 89 Y N 3.259 123.508 120.300 -0.085 0.000 2.861 89 Y HA 0.029 4.579 4.550 0.000 0.000 0.344 89 Y C -0.903 174.971 175.900 -0.043 0.000 1.272 89 Y CA -0.487 57.578 58.100 -0.059 0.000 1.502 89 Y CB 0.029 38.458 38.460 -0.053 0.000 1.333 89 Y HN 0.610 nan 8.280 nan 0.000 0.634 90 P HA -0.169 nan 4.420 nan 0.000 0.223 90 P C 0.942 178.278 177.300 0.060 0.000 1.144 90 P CA 2.096 65.245 63.100 0.081 0.000 0.783 90 P CB -0.037 31.704 31.700 0.069 0.000 0.771 91 T N -4.031 110.568 114.554 0.075 0.000 2.818 91 T HA 0.294 4.644 4.350 0.000 0.000 0.246 91 T C 1.836 176.559 174.700 0.038 0.000 1.036 91 T CA 1.467 63.586 62.100 0.031 0.000 1.160 91 T CB -0.559 68.302 68.868 -0.012 0.000 0.869 91 T HN 0.219 nan 8.240 nan 0.000 0.419 92 G N 2.228 111.068 108.800 0.066 0.000 4.204 92 G HA2 0.056 4.016 3.960 0.000 0.000 0.198 92 G HA3 0.056 4.016 3.960 0.000 0.000 0.198 92 G C -0.098 174.838 174.900 0.059 0.000 0.964 92 G CA -0.082 45.047 45.100 0.047 0.000 0.914 92 G HN 0.797 nan 8.290 nan 0.000 0.317 93 N N 1.588 120.337 118.700 0.081 0.000 2.329 93 N HA 0.120 4.860 4.740 0.000 0.000 0.237 93 N C 0.295 175.857 175.510 0.086 0.000 1.258 93 N CA 0.246 53.350 53.050 0.089 0.000 0.866 93 N CB 1.098 39.647 38.487 0.103 0.000 1.102 93 N HN 0.186 nan 8.380 nan 0.000 0.440 94 V N 1.434 121.322 119.914 -0.042 0.000 2.450 94 V HA 0.097 4.218 4.120 0.000 0.000 0.281 94 V C 1.666 177.548 176.094 -0.352 0.000 1.019 94 V CA 0.210 62.345 62.300 -0.274 0.000 1.062 94 V CB -0.402 31.090 31.823 -0.552 0.000 0.979 94 V HN 0.928 nan 8.190 nan 0.000 0.477 95 A N 5.662 128.149 122.820 -0.554 0.000 1.822 95 A HA 0.014 4.334 4.320 0.000 0.000 0.214 95 A C 0.894 178.101 177.584 -0.628 0.000 1.245 95 A CA 0.985 52.430 52.037 -0.986 0.000 0.608 95 A CB -0.146 18.176 19.000 -1.130 0.000 0.896 95 A HN 0.899 nan 8.150 nan 0.000 0.457 96 E N -2.103 117.765 120.200 -0.553 0.000 2.221 96 E HA 0.618 4.968 4.350 0.000 0.000 0.268 96 E C -1.731 174.561 176.600 -0.512 0.000 0.933 96 E CA -0.769 55.349 56.400 -0.469 0.000 0.809 96 E CB 1.182 30.707 29.700 -0.291 0.000 1.190 96 E HN 0.405 nan 8.360 nan 0.000 0.406 97 Y N -0.019 119.955 120.300 -0.542 0.000 2.587 97 Y HA 0.358 4.908 4.550 0.000 0.000 0.337 97 Y C -0.177 175.544 175.900 -0.299 0.000 1.065 97 Y CA -1.069 56.758 58.100 -0.455 0.000 1.126 97 Y CB 2.164 40.225 38.460 -0.665 0.000 1.279 97 Y HN 0.642 nan 8.280 nan 0.000 0.489 98 E N 1.705 121.954 120.200 0.082 0.000 2.187 98 E HA 0.560 4.910 4.350 0.000 0.000 0.268 98 E C -1.884 174.776 176.600 0.100 0.000 0.896 98 E CA -0.520 55.921 56.400 0.068 0.000 0.766 98 E CB 1.102 30.831 29.700 0.048 0.000 1.142 98 E HN 0.588 nan 8.360 nan 0.000 0.408 99 L N 5.737 127.029 121.223 0.114 0.000 2.341 99 L HA 0.550 4.890 4.340 0.000 0.000 0.278 99 L C -0.609 176.290 176.870 0.047 0.000 1.005 99 L CA -0.715 54.189 54.840 0.106 0.000 0.818 99 L CB 1.491 43.633 42.059 0.138 0.000 1.259 99 L HN 0.538 nan 8.230 nan 0.000 0.418 100 I N 3.212 123.801 120.570 0.032 0.000 2.447 100 I HA 0.238 4.408 4.170 0.000 0.000 0.287 100 I C -1.387 174.670 176.117 -0.101 0.000 1.023 100 I CA -0.733 60.487 61.300 -0.134 0.000 1.083 100 I CB 2.005 39.826 38.000 -0.298 0.000 1.245 100 I HN 0.427 nan 8.210 nan 0.000 0.434 101 Y N 7.766 127.898 120.300 -0.279 0.000 2.369 101 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 101 Y C -1.225 174.559 175.900 -0.194 0.000 0.961 101 Y CA -1.253 56.778 58.100 -0.115 0.000 1.186 101 Y CB 0.638 39.070 38.460 -0.047 0.000 1.139 101 Y HN 0.264 nan 8.280 nan 0.000 0.494 102 F N 4.935 124.693 119.950 -0.321 0.000 2.399 102 F HA 0.664 5.191 4.527 0.000 0.000 0.334 102 F C -0.448 175.063 175.800 -0.481 0.000 1.097 102 F CA -1.100 56.727 58.000 -0.288 0.000 1.076 102 F CB 1.280 40.206 39.000 -0.124 0.000 1.162 102 F HN 0.113 nan 8.300 nan 0.000 0.495 103 V N 1.991 121.849 119.914 -0.093 0.000 2.686 103 V HA 0.358 4.478 4.120 0.000 0.000 0.306 103 V C -0.761 175.434 176.094 0.169 0.000 1.065 103 V CA -0.910 61.355 62.300 -0.058 0.000 0.894 103 V CB 1.970 33.727 31.823 -0.111 0.000 1.004 103 V HN 0.742 nan 8.190 nan 0.000 0.424 104 E N 4.086 124.393 120.200 0.178 0.000 2.199 104 E HA 0.669 5.020 4.350 0.000 0.000 0.265 104 E C -1.688 175.089 176.600 0.296 0.000 0.882 104 E CA -0.390 56.131 56.400 0.201 0.000 0.759 104 E CB 1.992 31.741 29.700 0.083 0.000 1.148 104 E HN 0.606 nan 8.360 nan 0.000 0.412 105 F N 1.128 121.125 119.950 0.077 0.000 2.664 105 F HA 0.899 5.426 4.527 0.000 0.000 0.317 105 F C -1.181 174.701 175.800 0.138 0.000 1.108 105 F CA -1.087 56.958 58.000 0.075 0.000 0.957 105 F CB 1.197 40.222 39.000 0.041 0.000 1.365 105 F HN 0.359 nan 8.300 nan 0.000 0.475 106 A N 0.848 123.756 122.820 0.147 0.000 2.469 106 A HA 0.865 5.185 4.320 0.000 0.000 0.299 106 A C -1.872 175.810 177.584 0.162 0.000 1.098 106 A CA -0.946 51.140 52.037 0.081 0.000 0.737 106 A CB 1.952 20.986 19.000 0.056 0.000 1.312 106 A HN 0.904 nan 8.150 nan 0.000 0.414 107 V N 0.594 120.607 119.914 0.165 0.000 2.569 107 V HA 0.675 4.795 4.120 0.000 0.000 0.301 107 V C -0.145 176.018 176.094 0.115 0.000 1.044 107 V CA -0.116 62.267 62.300 0.139 0.000 0.874 107 V CB 1.527 33.417 31.823 0.112 0.000 1.002 107 V HN 1.449 nan 8.190 nan 0.000 0.424 108 A N 6.144 129.010 122.820 0.076 0.000 2.323 108 A HA 0.790 5.110 4.320 0.000 0.000 0.305 108 A C -0.748 176.863 177.584 0.044 0.000 1.275 108 A CA -0.469 51.601 52.037 0.055 0.000 0.804 108 A CB 0.594 19.618 19.000 0.040 0.000 1.152 108 A HN 0.616 nan 8.150 nan 0.000 0.487 109 L N 3.150 124.399 121.223 0.043 0.000 2.453 109 L HA 0.350 4.690 4.340 0.000 0.000 0.261 109 L C -1.815 175.069 176.870 0.024 0.000 1.179 109 L CA -1.567 53.292 54.840 0.032 0.000 0.813 109 L CB 0.197 42.276 42.059 0.033 0.000 1.110 109 L HN 0.484 nan 8.230 nan 0.000 0.466 110 P HA 0.095 nan 4.420 nan 0.000 0.261 110 P C 0.676 177.984 177.300 0.013 0.000 1.203 110 P CA 0.908 64.016 63.100 0.014 0.000 0.767 110 P CB 0.785 32.492 31.700 0.012 0.000 0.785 111 G N 3.759 112.566 108.800 0.012 0.000 2.956 111 G HA2 -0.220 3.740 3.960 0.000 0.000 0.210 111 G HA3 -0.220 3.740 3.960 0.000 0.000 0.210 111 G C 0.035 174.941 174.900 0.010 0.000 1.316 111 G CA -0.223 44.883 45.100 0.010 0.000 0.819 111 G HN 0.532 nan 8.290 nan 0.000 0.544 112 K N 1.698 122.106 120.400 0.014 0.000 2.276 112 K HA 0.583 4.903 4.320 0.000 0.000 0.259 112 K C 0.350 176.958 176.600 0.013 0.000 1.001 112 K CA -0.127 56.168 56.287 0.014 0.000 0.927 112 K CB 0.759 33.270 32.500 0.020 0.000 0.969 112 K HN 0.486 nan 8.250 nan 0.000 0.490 113 E N 0.668 120.872 120.200 0.008 0.000 2.383 113 E HA 0.289 4.639 4.350 0.000 0.000 0.264 113 E C -0.901 175.704 176.600 0.008 0.000 1.050 113 E CA -0.124 56.278 56.400 0.003 0.000 0.896 113 E CB 0.715 30.412 29.700 -0.006 0.000 0.982 113 E HN 0.533 nan 8.360 nan 0.000 0.424 114 A N 4.295 127.119 122.820 0.008 0.000 2.477 114 A HA 0.261 4.581 4.320 0.000 0.000 0.246 114 A C -0.494 177.087 177.584 -0.006 0.000 1.078 114 A CA -0.122 51.924 52.037 0.015 0.000 0.770 114 A CB 0.021 19.030 19.000 0.015 0.000 1.011 114 A HN 0.630 nan 8.150 nan 0.000 0.494 115 Q N 2.589 122.393 119.800 0.006 0.000 2.375 115 Q HA 0.705 5.045 4.340 0.000 0.000 0.271 115 Q C -2.983 172.943 176.000 -0.124 0.000 1.074 115 Q CA -2.157 53.597 55.803 -0.082 0.000 0.808 115 Q CB 2.543 31.210 28.738 -0.118 0.000 1.327 115 Q HN 0.500 nan 8.270 nan 0.000 0.441 116 P HA 0.354 nan 4.420 nan 0.000 0.276 116 P C -1.273 175.665 177.300 -0.603 0.000 1.244 116 P CA -0.274 62.657 63.100 -0.281 0.000 0.801 116 P CB 0.646 32.220 31.700 -0.209 0.000 1.006 117 F N -0.167 119.477 119.950 -0.509 0.000 2.588 117 F HA 0.410 4.937 4.527 0.000 0.000 0.314 117 F C 0.407 175.938 175.800 -0.449 0.000 1.134 117 F CA -0.596 57.019 58.000 -0.643 0.000 0.961 117 F CB 2.622 40.808 39.000 -1.357 0.000 1.239 117 F HN 0.034 nan 8.300 nan 0.000 0.448 118 K N 4.033 124.451 120.400 0.029 0.000 2.316 118 K HA 0.701 5.021 4.320 0.000 0.000 0.251 118 K C -1.571 175.165 176.600 0.228 0.000 0.934 118 K CA -0.952 55.414 56.287 0.132 0.000 0.802 118 K CB 2.994 35.538 32.500 0.074 0.000 1.171 118 K HN 0.500 nan 8.250 nan 0.000 0.426 119 I N 2.617 123.330 120.570 0.240 0.000 2.656 119 I HA 0.272 4.442 4.170 0.000 0.000 0.292 119 I C -1.607 174.542 176.117 0.052 0.000 1.144 119 I CA -0.520 60.883 61.300 0.172 0.000 1.038 119 I CB 2.163 40.296 38.000 0.222 0.000 1.244 119 I HN 0.823 nan 8.210 nan 0.000 0.420 120 E N 7.746 127.938 120.200 -0.014 0.000 2.292 120 E HA 0.632 4.982 4.350 0.000 0.000 0.272 120 E C -1.656 174.871 176.600 -0.123 0.000 0.881 120 E CA -0.883 55.418 56.400 -0.165 0.000 0.754 120 E CB 2.721 32.239 29.700 -0.304 0.000 1.201 120 E HN 0.526 nan 8.360 nan 0.000 0.425 121 I N 2.108 122.604 120.570 -0.124 0.000 2.404 121 I HA 0.460 4.630 4.170 0.000 0.000 0.293 121 I C -0.147 175.926 176.117 -0.073 0.000 0.992 121 I CA -0.876 60.398 61.300 -0.043 0.000 1.149 121 I CB 1.854 39.884 38.000 0.049 0.000 1.315 121 I HN 0.447 nan 8.210 nan 0.000 0.446 122 R N 5.602 126.073 120.500 -0.048 0.000 2.534 122 R HA 0.671 5.011 4.340 0.000 0.000 0.301 122 R C -1.047 175.256 176.300 0.005 0.000 0.961 122 R CA -0.725 55.355 56.100 -0.034 0.000 0.871 122 R CB 1.790 32.067 30.300 -0.039 0.000 1.170 122 R HN 0.631 nan 8.270 nan 0.000 0.446 123 R N 2.301 122.820 120.500 0.031 0.000 2.604 123 R HA 0.281 4.621 4.340 0.000 0.000 0.281 123 R C -1.623 174.737 176.300 0.099 0.000 1.020 123 R CA -0.663 55.471 56.100 0.057 0.000 0.899 123 R CB 1.620 31.954 30.300 0.057 0.000 1.205 123 R HN 0.597 nan 8.270 nan 0.000 0.450 124 D N 3.413 123.868 120.400 0.092 0.000 2.256 124 D HA 0.274 4.914 4.640 0.000 0.000 0.246 124 D C -1.004 175.393 176.300 0.162 0.000 1.042 124 D CA -0.004 54.051 54.000 0.092 0.000 0.841 124 D CB 1.678 42.491 40.800 0.021 0.000 1.223 124 D HN 0.397 nan 8.370 nan 0.000 0.470 125 Y N -0.588 119.746 120.300 0.058 0.000 2.576 125 Y HA 0.557 5.107 4.550 0.000 0.000 0.346 125 Y C -1.523 174.408 175.900 0.052 0.000 1.018 125 Y CA -1.408 56.724 58.100 0.054 0.000 1.050 125 Y CB 1.407 39.906 38.460 0.064 0.000 1.280 125 Y HN 0.176 nan 8.280 nan 0.000 0.474 126 L N 3.310 124.633 121.223 0.166 0.000 2.289 126 L HA 0.427 4.767 4.340 0.000 0.000 0.285 126 L C -1.193 175.805 176.870 0.214 0.000 1.049 126 L CA -0.086 54.783 54.840 0.048 0.000 0.804 126 L CB 1.125 43.217 42.059 0.055 0.000 1.195 126 L HN 0.960 nan 8.230 nan 0.000 0.428 127 D N 2.149 122.617 120.400 0.113 0.000 2.177 127 D HA 0.314 4.954 4.640 0.000 0.000 0.247 127 D C -0.679 175.758 176.300 0.228 0.000 1.063 127 D CA -0.143 54.007 54.000 0.250 0.000 0.867 127 D CB 1.388 42.317 40.800 0.215 0.000 1.168 127 D HN 0.575 nan 8.370 nan 0.000 0.445 128 D N 1.776 122.297 120.400 0.200 0.000 2.340 128 D HA 0.281 4.921 4.640 0.000 0.000 0.251 128 D C -1.880 174.487 176.300 0.113 0.000 1.080 128 D CA -1.564 52.524 54.000 0.146 0.000 0.971 128 D CB 0.753 41.614 40.800 0.103 0.000 1.137 128 D HN 0.128 nan 8.370 nan 0.000 0.475 129 P HA -0.023 nan 4.420 nan 0.000 0.252 129 P C 0.138 177.457 177.300 0.031 0.000 1.265 129 P CA 0.108 63.220 63.100 0.021 0.000 0.775 129 P CB 0.302 31.977 31.700 -0.043 0.000 1.128 130 R N -0.201 120.327 120.500 0.047 0.000 3.151 130 R HA 0.145 4.485 4.340 0.000 0.000 0.283 130 R C 1.014 177.340 176.300 0.044 0.000 1.140 130 R CA 0.340 56.465 56.100 0.041 0.000 1.162 130 R CB -0.540 29.787 30.300 0.046 0.000 1.121 130 R HN 0.006 nan 8.270 nan 0.000 0.552 131 T N -0.898 113.678 114.554 0.038 0.000 2.913 131 T HA 0.211 4.561 4.350 0.000 0.000 0.297 131 T C 0.825 175.554 174.700 0.048 0.000 1.029 131 T CA -0.145 61.977 62.100 0.037 0.000 1.104 131 T CB 0.994 69.878 68.868 0.026 0.000 0.964 131 T HN 0.549 nan 8.240 nan 0.000 0.532 132 A N 3.762 126.612 122.820 0.050 0.000 2.215 132 A HA 0.233 4.554 4.320 0.000 0.000 0.208 132 A C 1.354 178.963 177.584 0.042 0.000 1.296 132 A CA 0.376 52.448 52.037 0.058 0.000 0.918 132 A CB -0.651 18.383 19.000 0.057 0.000 0.806 132 A HN 0.708 nan 8.150 nan 0.000 0.490 133 L N -3.144 118.099 121.223 0.033 0.000 2.854 133 L HA 0.434 4.774 4.340 0.000 0.000 0.249 133 L C 2.194 179.073 176.870 0.016 0.000 1.091 133 L CA 1.299 56.151 54.840 0.021 0.000 0.935 133 L CB -0.219 41.850 42.059 0.016 0.000 1.367 133 L HN 0.194 nan 8.230 nan 0.000 0.524 134 A N -0.262 122.570 122.820 0.021 0.000 1.930 134 A HA -0.082 4.238 4.320 0.000 0.000 0.215 134 A C 2.027 179.619 177.584 0.014 0.000 1.176 134 A CA 1.210 53.257 52.037 0.015 0.000 0.632 134 A CB -0.250 18.762 19.000 0.019 0.000 0.819 134 A HN 0.366 nan 8.150 nan 0.000 0.445 135 K N 0.635 121.053 120.400 0.030 0.000 2.280 135 K HA -0.047 4.273 4.320 0.000 0.000 0.202 135 K C 2.093 178.688 176.600 -0.008 0.000 1.047 135 K CA 1.172 57.478 56.287 0.031 0.000 0.942 135 K CB -0.130 32.424 32.500 0.089 0.000 0.739 135 K HN 0.424 nan 8.250 nan 0.000 0.457 136 S N 1.456 117.153 115.700 -0.004 0.000 2.354 136 S HA -0.209 4.261 4.470 0.000 0.000 0.219 136 S C 1.890 176.465 174.600 -0.043 0.000 1.035 136 S CA 1.240 59.427 58.200 -0.022 0.000 1.037 136 S CB -0.301 62.893 63.200 -0.010 0.000 0.956 136 S HN 0.339 nan 8.310 nan 0.000 0.428 137 R N 1.734 122.214 120.500 -0.033 0.000 2.249 137 R HA -0.038 4.302 4.340 0.000 0.000 0.230 137 R C 1.137 177.402 176.300 -0.058 0.000 1.121 137 R CA 0.768 56.844 56.100 -0.040 0.000 0.997 137 R CB -0.054 30.230 30.300 -0.027 0.000 0.867 137 R HN 0.555 nan 8.270 nan 0.000 0.465 141 L N 1.450 122.609 121.223 -0.107 0.000 2.156 141 L HA 0.102 4.442 4.340 0.000 0.000 0.208 141 L C 2.033 178.839 176.870 -0.106 0.000 1.095 141 L CA 1.154 55.939 54.840 -0.093 0.000 0.770 141 L CB -0.350 41.662 42.059 -0.078 0.000 0.914 141 L HN 0.144 nan 8.230 nan 0.000 0.439 142 L N -0.813 120.328 121.223 -0.137 0.000 2.217 142 L HA -0.085 4.255 4.340 0.000 0.000 0.211 142 L C 2.265 179.055 176.870 -0.134 0.000 1.107 142 L CA 1.109 55.865 54.840 -0.139 0.000 0.783 142 L CB -0.223 41.711 42.059 -0.209 0.000 0.919 142 L HN -0.012 nan 8.230 nan 0.000 0.442 143 V N -0.611 119.211 119.914 -0.152 0.000 2.488 143 V HA -0.214 3.906 4.120 0.000 0.000 0.246 143 V C 2.495 178.456 176.094 -0.222 0.000 1.046 143 V CA 1.671 63.857 62.300 -0.191 0.000 1.053 143 V CB -0.472 31.241 31.823 -0.183 0.000 0.679 143 V HN 0.465 nan 8.190 nan 0.000 0.458 144 K N 0.496 120.800 120.400 -0.161 0.000 2.097 144 K HA -0.131 4.189 4.320 0.000 0.000 0.206 144 K C 1.024 177.549 176.600 -0.125 0.000 1.049 144 K CA 0.945 57.147 56.287 -0.140 0.000 0.933 144 K CB 0.018 32.460 32.500 -0.096 0.000 0.717 144 K HN 0.604 nan 8.250 nan 0.000 0.442 148 I N 2.082 122.612 120.570 -0.067 0.000 2.142 148 I HA -0.313 3.857 4.170 0.000 0.000 0.240 148 I C 2.638 178.740 176.117 -0.026 0.000 1.078 148 I CA 1.898 63.173 61.300 -0.042 0.000 1.343 148 I CB -0.282 37.691 38.000 -0.045 0.000 1.046 148 I HN 0.281 nan 8.210 nan 0.000 0.405 149 Q N 1.040 120.828 119.800 -0.020 0.000 2.152 149 Q HA -0.255 4.086 4.340 0.000 0.000 0.206 149 Q C 2.191 178.194 176.000 0.005 0.000 0.985 149 Q CA 2.292 58.090 55.803 -0.007 0.000 0.863 149 Q CB -0.102 28.636 28.738 -0.000 0.000 0.904 149 Q HN 0.549 nan 8.270 nan 0.000 0.422 150 A N 0.566 123.414 122.820 0.046 0.000 1.855 150 A HA -0.057 4.263 4.320 0.000 0.000 0.215 150 A C 2.348 179.903 177.584 -0.048 0.000 1.191 150 A CA 1.575 53.642 52.037 0.050 0.000 0.613 150 A CB -1.261 17.875 19.000 0.225 0.000 0.829 150 A HN 0.572 nan 8.150 nan 0.000 0.442 151 A N 0.109 122.908 122.820 -0.035 0.000 1.903 151 A HA -0.291 4.029 4.320 0.000 0.000 0.219 151 A C 1.787 179.305 177.584 -0.110 0.000 1.191 151 A CA 2.411 54.396 52.037 -0.087 0.000 0.638 151 A CB -0.944 18.024 19.000 -0.053 0.000 0.823 151 A HN 0.488 nan 8.150 nan 0.000 0.451 152 D N -1.187 119.169 120.400 -0.073 0.000 2.106 152 D HA -0.177 4.463 4.640 0.000 0.000 0.191 152 D C 2.154 178.402 176.300 -0.087 0.000 0.997 152 D CA 1.723 55.682 54.000 -0.067 0.000 0.834 152 D CB -0.191 40.584 40.800 -0.043 0.000 0.956 152 D HN 0.353 nan 8.370 nan 0.000 0.448 153 R N 0.538 120.987 120.500 -0.085 0.000 2.105 153 R HA -0.039 4.302 4.340 0.000 0.000 0.239 153 R C 2.155 178.355 176.300 -0.167 0.000 1.135 153 R CA 1.030 57.079 56.100 -0.086 0.000 0.967 153 R CB -0.696 29.576 30.300 -0.048 0.000 0.861 153 R HN 0.277 nan 8.270 nan 0.000 0.442 154 I N -0.182 120.199 120.570 -0.315 0.000 2.226 154 I HA -0.278 3.892 4.170 0.000 0.000 0.245 154 I C 1.897 177.820 176.117 -0.325 0.000 1.100 154 I CA 0.746 61.685 61.300 -0.602 0.000 1.374 154 I CB -0.320 37.222 38.000 -0.763 0.000 1.057 154 I HN 0.189 nan 8.210 nan 0.000 0.413 155 L N 0.511 121.612 121.223 -0.204 0.000 1.976 155 L HA -0.257 4.083 4.340 0.000 0.000 0.209 155 L C 2.596 179.410 176.870 -0.093 0.000 1.071 155 L CA 1.956 56.721 54.840 -0.125 0.000 0.746 155 L CB -1.320 40.684 42.059 -0.091 0.000 0.890 155 L HN 0.399 nan 8.230 nan 0.000 0.432 156 Q N -0.840 118.913 119.800 -0.079 0.000 2.135 156 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 156 Q C 1.425 177.395 176.000 -0.050 0.000 0.981 156 Q CA 1.054 56.827 55.803 -0.051 0.000 0.856 156 Q CB 0.159 28.876 28.738 -0.036 0.000 0.902 156 Q HN 0.391 nan 8.270 nan 0.000 0.425 160 S N -0.373 115.319 115.700 -0.014 0.000 2.406 160 S HA -0.035 4.435 4.470 0.000 0.000 0.224 160 S C 1.816 176.428 174.600 0.020 0.000 1.030 160 S CA 1.716 59.919 58.200 0.006 0.000 0.958 160 S CB -0.147 63.061 63.200 0.014 0.000 0.811 160 S HN 0.663 nan 8.310 nan 0.000 0.489 161 T N 1.530 116.090 114.554 0.010 0.000 3.051 161 T HA 0.003 4.353 4.350 0.000 0.000 0.269 161 T C 1.345 176.069 174.700 0.040 0.000 1.127 161 T CA 0.998 63.127 62.100 0.048 0.000 1.107 161 T CB -0.143 68.749 68.868 0.040 0.000 0.898 161 T HN 0.473 nan 8.240 nan 0.000 0.517 162 E N -0.359 119.853 120.200 0.020 0.000 2.244 162 E HA 0.111 4.461 4.350 0.000 0.000 0.196 162 E C 2.155 178.765 176.600 0.017 0.000 0.939 162 E CA 0.265 56.676 56.400 0.018 0.000 0.884 162 E CB -0.154 29.552 29.700 0.010 0.000 0.850 162 E HN 0.254 nan 8.360 nan 0.000 0.481 163 V N 2.094 122.016 119.914 0.014 0.000 2.469 163 V HA -0.172 3.948 4.120 0.000 0.000 0.251 163 V C 0.655 176.759 176.094 0.016 0.000 1.064 163 V CA 1.320 63.628 62.300 0.012 0.000 1.066 163 V CB -0.340 31.489 31.823 0.010 0.000 0.667 163 V HN 0.191 nan 8.190 nan 0.000 0.461 164 N N 0.000 118.714 118.700 0.023 0.000 1.763 164 N HA 0.000 4.740 4.740 0.000 0.000 0.220 164 N CA 0.000 53.064 53.050 0.024 0.000 0.885 164 N CB 0.000 38.507 38.487 0.033 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667