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 2d2n_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcTSLNRLLV KRQWAEAYGE GTNRELLGNR IWEDLFANMP DARGLFSRVN DATA SEQUENCE GNDIDSSEFQ AHSLRVLGGL DMCVASLDDV PVLNALLARL NSQHDSRGIP DATA SEQUENCE AAGYPAFVAS AISAVRATVG ARSFDNDAWN ScMNQIVSGI SG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.270 176.300 -0.049 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 2 c N 3.844 122.407 118.600 -0.061 0.000 3.025 2 c HA 0.610 5.180 4.570 0.000 0.000 0.547 2 c C 1.054 175.094 174.090 -0.084 0.000 1.058 2 c CA 0.470 56.747 56.329 -0.087 0.000 1.164 2 c CB -2.837 39.612 42.510 -0.101 0.000 1.405 2 c HN 0.445 nan 8.230 nan 0.000 0.610 3 T N 1.213 115.724 114.554 -0.073 0.000 2.908 3 T HA 0.031 4.381 4.350 0.000 0.000 0.325 3 T C 1.448 176.106 174.700 -0.071 0.000 1.092 3 T CA 0.580 62.643 62.100 -0.063 0.000 1.125 3 T CB 0.742 69.579 68.868 -0.052 0.000 1.016 3 T HN 1.045 nan 8.240 nan 0.000 0.550 4 S N 2.419 118.084 115.700 -0.058 0.000 2.420 4 S HA -0.119 4.351 4.470 0.000 0.000 0.237 4 S C 1.918 176.483 174.600 -0.059 0.000 1.023 4 S CA 1.044 59.210 58.200 -0.057 0.000 0.991 4 S CB -0.803 62.372 63.200 -0.042 0.000 0.792 4 S HN 0.686 nan 8.310 nan 0.000 0.488 5 L N 1.058 122.247 121.223 -0.056 0.000 2.095 5 L HA -0.027 4.313 4.340 0.000 0.000 0.204 5 L C 2.523 179.347 176.870 -0.077 0.000 1.080 5 L CA 1.013 55.820 54.840 -0.054 0.000 0.759 5 L CB -0.805 41.229 42.059 -0.042 0.000 0.914 5 L HN 0.303 nan 8.230 nan 0.000 0.439 6 N N 0.731 119.372 118.700 -0.097 0.000 2.043 6 N HA -0.192 4.548 4.740 0.000 0.000 0.193 6 N C 1.845 177.242 175.510 -0.187 0.000 1.037 6 N CA 1.314 54.276 53.050 -0.145 0.000 0.851 6 N CB -0.390 38.003 38.487 -0.156 0.000 1.027 6 N HN 0.232 nan 8.380 nan 0.000 0.422 7 R N 0.657 121.058 120.500 -0.166 0.000 2.119 7 R HA -0.107 4.233 4.340 0.000 0.000 0.246 7 R C 2.324 178.540 176.300 -0.140 0.000 1.146 7 R CA 0.994 56.989 56.100 -0.175 0.000 0.962 7 R CB -0.562 29.660 30.300 -0.130 0.000 0.863 7 R HN 0.244 nan 8.270 nan 0.000 0.442 8 L N 0.475 121.642 121.223 -0.095 0.000 1.944 8 L HA -0.255 4.085 4.340 0.000 0.000 0.218 8 L C 2.596 179.434 176.870 -0.053 0.000 1.075 8 L CA 1.510 56.316 54.840 -0.057 0.000 0.767 8 L CB -0.602 41.434 42.059 -0.037 0.000 0.890 8 L HN 0.294 nan 8.230 nan 0.000 0.434 9 L N -0.620 120.565 121.223 -0.063 0.000 2.081 9 L HA -0.234 4.106 4.340 0.000 0.000 0.212 9 L C 2.392 179.230 176.870 -0.053 0.000 1.080 9 L CA 1.163 55.982 54.840 -0.035 0.000 0.754 9 L CB -0.053 41.978 42.059 -0.046 0.000 0.893 9 L HN 0.034 nan 8.230 nan 0.000 0.433 10 V N -0.076 119.690 119.914 -0.246 0.000 2.379 10 V HA -0.264 3.856 4.120 0.000 0.000 0.245 10 V C 2.525 178.527 176.094 -0.153 0.000 1.044 10 V CA 1.939 63.940 62.300 -0.498 0.000 1.036 10 V CB -0.439 30.858 31.823 -0.877 0.000 0.664 10 V HN 0.444 nan 8.190 nan 0.000 0.453 11 K N -0.388 119.959 120.400 -0.087 0.000 2.063 11 K HA -0.225 4.095 4.320 0.000 0.000 0.208 11 K C 2.370 179.084 176.600 0.190 0.000 1.048 11 K CA 1.689 58.005 56.287 0.050 0.000 0.928 11 K CB -0.216 32.293 32.500 0.014 0.000 0.713 11 K HN 0.303 nan 8.250 nan 0.000 0.442 12 R N 1.129 121.715 120.500 0.145 0.000 2.092 12 R HA -0.146 4.194 4.340 0.000 0.000 0.226 12 R C 2.348 178.795 176.300 0.245 0.000 1.140 12 R CA 1.781 57.979 56.100 0.164 0.000 0.910 12 R CB -0.148 30.220 30.300 0.113 0.000 0.822 12 R HN 0.223 nan 8.270 nan 0.000 0.433 13 Q N -0.305 119.684 119.800 0.316 0.000 2.173 13 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 13 Q C 1.933 178.218 176.000 0.475 0.000 0.989 13 Q CA 1.795 57.838 55.803 0.400 0.000 0.872 13 Q CB -0.421 28.666 28.738 0.582 0.000 0.909 13 Q HN 0.638 nan 8.270 nan 0.000 0.420 14 W N 1.063 122.630 121.300 0.446 0.000 2.402 14 W HA -0.122 4.538 4.660 0.000 0.000 0.286 14 W C 1.952 178.623 176.519 0.253 0.000 1.221 14 W CA 1.386 58.968 57.345 0.395 0.000 1.257 14 W CB -0.089 29.557 29.460 0.310 0.000 1.120 14 W HN 0.133 nan 8.180 nan 0.000 0.551 15 A N 1.035 123.969 122.820 0.191 0.000 1.845 15 A HA -0.313 4.007 4.320 0.000 0.000 0.215 15 A C 1.965 179.537 177.584 -0.019 0.000 1.195 15 A CA 2.128 54.209 52.037 0.075 0.000 0.616 15 A CB -1.417 17.665 19.000 0.138 0.000 0.832 15 A HN 0.491 nan 8.150 nan 0.000 0.443 16 E N -0.090 120.129 120.200 0.033 0.000 2.097 16 E HA -0.179 4.171 4.350 0.000 0.000 0.196 16 E C 2.027 178.593 176.600 -0.057 0.000 1.000 16 E CA 1.376 57.778 56.400 0.003 0.000 0.804 16 E CB -0.300 29.426 29.700 0.044 0.000 0.740 16 E HN 0.513 nan 8.360 nan 0.000 0.454 17 A N 0.328 123.097 122.820 -0.086 0.000 1.969 17 A HA -0.134 4.186 4.320 0.000 0.000 0.218 17 A C 1.100 178.535 177.584 -0.249 0.000 1.169 17 A CA 0.472 52.411 52.037 -0.162 0.000 0.635 17 A CB -0.596 18.309 19.000 -0.158 0.000 0.810 17 A HN 0.544 nan 8.150 nan 0.000 0.445 18 Y N 1.700 121.624 120.300 -0.627 0.000 2.644 18 Y HA 0.309 4.859 4.550 0.000 0.000 0.354 18 Y C 1.439 177.156 175.900 -0.305 0.000 1.166 18 Y CA -0.869 56.849 58.100 -0.638 0.000 1.591 18 Y CB -0.300 37.639 38.460 -0.869 0.000 1.346 18 Y HN 0.356 nan 8.280 nan 0.000 0.497 19 G N 4.270 112.958 108.800 -0.186 0.000 2.332 19 G HA2 -0.039 3.921 3.960 0.000 0.000 0.311 19 G HA3 -0.039 3.921 3.960 0.000 0.000 0.311 19 G C -0.852 173.877 174.900 -0.284 0.000 1.392 19 G CA -0.234 44.750 45.100 -0.193 0.000 1.110 19 G HN 0.727 nan 8.290 nan 0.000 0.594 20 E N -1.057 119.024 120.200 -0.199 0.000 2.281 20 E HA 0.469 4.819 4.350 0.000 0.000 0.266 20 E C 0.390 176.911 176.600 -0.132 0.000 0.893 20 E CA -0.113 56.173 56.400 -0.190 0.000 0.798 20 E CB 1.452 31.073 29.700 -0.133 0.000 1.245 20 E HN 1.051 nan 8.360 nan 0.000 0.410 21 G N 2.618 111.337 108.800 -0.135 0.000 3.226 21 G HA2 -0.403 3.557 3.960 0.000 0.000 0.270 21 G HA3 -0.403 3.557 3.960 0.000 0.000 0.270 21 G C 1.057 175.921 174.900 -0.059 0.000 1.592 21 G CA 0.517 45.569 45.100 -0.079 0.000 1.055 21 G HN 0.651 nan 8.290 nan 0.000 0.582 22 T N -1.126 113.403 114.554 -0.042 0.000 3.022 22 T HA 0.206 4.556 4.350 0.000 0.000 0.250 22 T C 1.563 176.250 174.700 -0.022 0.000 1.060 22 T CA 1.235 63.323 62.100 -0.020 0.000 1.013 22 T CB -0.135 68.728 68.868 -0.008 0.000 0.982 22 T HN 0.576 nan 8.240 nan 0.000 0.508 23 N N 1.091 119.763 118.700 -0.046 0.000 2.573 23 N HA 0.062 4.802 4.740 0.000 0.000 0.187 23 N C 1.960 177.441 175.510 -0.048 0.000 1.107 23 N CA 0.222 53.243 53.050 -0.048 0.000 0.918 23 N CB 0.039 38.485 38.487 -0.067 0.000 0.966 23 N HN 0.422 nan 8.380 nan 0.000 0.448 24 R N 0.917 121.389 120.500 -0.047 0.000 2.112 24 R HA 0.046 4.386 4.340 0.000 0.000 0.216 24 R C 1.600 177.936 176.300 0.061 0.000 1.080 24 R CA 0.593 56.692 56.100 -0.001 0.000 0.996 24 R CB 0.044 30.324 30.300 -0.033 0.000 0.902 24 R HN 0.343 nan 8.270 nan 0.000 0.449 25 E N 1.444 121.676 120.200 0.053 0.000 2.118 25 E HA -0.210 4.140 4.350 0.000 0.000 0.195 25 E C 1.992 178.641 176.600 0.082 0.000 0.992 25 E CA 0.839 57.291 56.400 0.088 0.000 0.804 25 E CB -0.138 29.603 29.700 0.069 0.000 0.741 25 E HN 0.177 nan 8.360 nan 0.000 0.458 26 L N 1.614 122.860 121.223 0.039 0.000 1.971 26 L HA -0.195 4.146 4.340 0.000 0.000 0.215 26 L C 2.424 179.302 176.870 0.012 0.000 1.072 26 L CA 1.718 56.569 54.840 0.019 0.000 0.758 26 L CB -0.788 41.266 42.059 -0.009 0.000 0.889 26 L HN 0.224 nan 8.230 nan 0.000 0.433 27 L N 0.780 122.003 121.223 -0.000 0.000 2.017 27 L HA -0.023 4.317 4.340 0.000 0.000 0.208 27 L C 2.481 179.346 176.870 -0.007 0.000 1.073 27 L CA 2.241 57.065 54.840 -0.027 0.000 0.745 27 L CB -1.565 40.475 42.059 -0.032 0.000 0.894 27 L HN 0.315 nan 8.230 nan 0.000 0.432 28 G N -0.174 108.668 108.800 0.070 0.000 2.586 28 G HA2 -0.391 3.569 3.960 0.000 0.000 0.218 28 G HA3 -0.391 3.569 3.960 0.000 0.000 0.218 28 G C 1.437 176.457 174.900 0.199 0.000 1.216 28 G CA 1.030 46.213 45.100 0.138 0.000 0.786 28 G HN 0.523 nan 8.290 nan 0.000 0.583 29 N N 0.506 119.349 118.700 0.239 0.000 2.037 29 N HA -0.167 4.573 4.740 0.000 0.000 0.196 29 N C 2.134 177.719 175.510 0.124 0.000 1.034 29 N CA 1.372 54.575 53.050 0.255 0.000 0.861 29 N CB -0.613 37.970 38.487 0.160 0.000 1.039 29 N HN 0.399 nan 8.380 nan 0.000 0.427 30 R N 0.717 121.228 120.500 0.019 0.000 2.133 30 R HA -0.211 4.129 4.340 0.000 0.000 0.245 30 R C 2.307 178.517 176.300 -0.151 0.000 1.137 30 R CA 2.140 58.202 56.100 -0.063 0.000 0.947 30 R CB -0.496 29.748 30.300 -0.092 0.000 0.865 30 R HN 0.386 nan 8.270 nan 0.000 0.437 31 I N -1.170 119.240 120.570 -0.267 0.000 2.493 31 I HA -0.133 4.037 4.170 0.000 0.000 0.254 31 I C 1.432 177.186 176.117 -0.604 0.000 1.160 31 I CA 1.248 62.240 61.300 -0.512 0.000 1.445 31 I CB -0.264 37.292 38.000 -0.739 0.000 1.086 31 I HN 0.230 nan 8.210 nan 0.000 0.433 32 W N 1.328 122.494 121.300 -0.223 0.000 2.488 32 W HA 0.056 4.716 4.660 0.000 0.000 0.304 32 W C 2.504 178.844 176.519 -0.299 0.000 1.175 32 W CA 0.920 58.062 57.345 -0.337 0.000 1.365 32 W CB -0.414 29.027 29.460 -0.031 0.000 1.131 32 W HN 0.020 nan 8.180 nan 0.000 0.520 33 E N 0.298 120.585 120.200 0.145 0.000 2.187 33 E HA -0.299 4.051 4.350 0.000 0.000 0.199 33 E C 1.279 177.903 176.600 0.040 0.000 1.004 33 E CA 1.861 58.335 56.400 0.124 0.000 0.813 33 E CB -0.244 29.504 29.700 0.079 0.000 0.736 33 E HN 0.312 nan 8.360 nan 0.000 0.468 34 D N 0.241 120.601 120.400 -0.068 0.000 2.092 34 D HA -0.142 4.498 4.640 0.000 0.000 0.203 34 D C 1.851 178.091 176.300 -0.100 0.000 0.978 34 D CA 0.584 54.526 54.000 -0.097 0.000 0.861 34 D CB -0.160 40.539 40.800 -0.169 0.000 1.005 34 D HN 0.026 nan 8.370 nan 0.000 0.450 35 L N -0.175 120.909 121.223 -0.232 0.000 2.123 35 L HA -0.225 4.115 4.340 0.000 0.000 0.217 35 L C 2.041 178.886 176.870 -0.041 0.000 1.081 35 L CA 1.790 56.499 54.840 -0.219 0.000 0.772 35 L CB -0.705 41.107 42.059 -0.412 0.000 0.890 35 L HN 0.244 nan 8.230 nan 0.000 0.437 36 F N -1.807 118.212 119.950 0.116 0.000 2.512 36 F HA 0.011 4.538 4.527 0.000 0.000 0.296 36 F C 2.191 178.020 175.800 0.050 0.000 1.110 36 F CA 0.057 58.112 58.000 0.092 0.000 1.446 36 F CB -0.367 38.669 39.000 0.060 0.000 1.092 36 F HN 0.236 nan 8.300 nan 0.000 0.554 37 A N 1.085 124.016 122.820 0.186 0.000 1.838 37 A HA -0.137 4.183 4.320 0.000 0.000 0.215 37 A C 1.996 179.633 177.584 0.089 0.000 1.273 37 A CA 1.366 53.468 52.037 0.108 0.000 0.602 37 A CB -0.946 18.088 19.000 0.057 0.000 0.934 37 A HN 0.216 nan 8.150 nan 0.000 0.461 38 N N -0.597 118.138 118.700 0.059 0.000 2.132 38 N HA -0.153 4.588 4.740 0.000 0.000 0.191 38 N C 0.790 176.346 175.510 0.076 0.000 1.015 38 N CA 1.710 54.790 53.050 0.049 0.000 0.864 38 N CB -0.284 38.217 38.487 0.024 0.000 1.006 38 N HN 0.609 nan 8.380 nan 0.000 0.430 39 M N 0.204 119.874 119.600 0.117 0.000 2.067 39 M HA 0.260 4.740 4.480 0.000 0.000 0.214 39 M C -2.358 174.071 176.300 0.215 0.000 0.891 39 M CA -1.663 53.726 55.300 0.148 0.000 0.697 39 M CB 1.799 34.488 32.600 0.149 0.000 1.616 39 M HN -0.217 nan 8.290 nan 0.000 0.354 40 P HA -0.122 nan 4.420 nan 0.000 0.219 40 P C 0.665 178.041 177.300 0.127 0.000 1.146 40 P CA 1.121 64.308 63.100 0.145 0.000 0.808 40 P CB 0.125 31.871 31.700 0.077 0.000 0.779 41 D N -0.690 119.785 120.400 0.124 0.000 2.311 41 D HA -0.109 4.531 4.640 0.000 0.000 0.212 41 D C 1.718 178.110 176.300 0.154 0.000 0.972 41 D CA 0.989 55.054 54.000 0.107 0.000 0.887 41 D CB -0.345 40.511 40.800 0.094 0.000 0.915 41 D HN 0.051 nan 8.370 nan 0.000 0.497 42 A N -0.238 122.736 122.820 0.257 0.000 2.081 42 A HA 0.017 4.338 4.320 0.000 0.000 0.214 42 A C 2.122 180.019 177.584 0.521 0.000 1.158 42 A CA 0.400 52.678 52.037 0.401 0.000 0.724 42 A CB -0.300 19.009 19.000 0.514 0.000 0.826 42 A HN 0.145 nan 8.150 nan 0.000 0.463 43 R N 0.024 120.660 120.500 0.227 0.000 2.241 43 R HA -0.096 4.244 4.340 0.000 0.000 0.224 43 R C 1.808 178.099 176.300 -0.016 0.000 1.101 43 R CA 1.189 57.109 56.100 -0.300 0.000 0.995 43 R CB -0.413 29.451 30.300 -0.727 0.000 0.870 43 R HN 0.435 nan 8.270 nan 0.000 0.463 44 G N 0.292 109.133 108.800 0.069 0.000 2.572 44 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 44 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 44 G C 1.221 176.147 174.900 0.044 0.000 1.133 44 G CA -0.189 44.933 45.100 0.037 0.000 0.791 44 G HN 0.133 nan 8.290 nan 0.000 0.538 45 L N 0.086 121.343 121.223 0.058 0.000 2.275 45 L HA 0.133 4.473 4.340 0.000 0.000 0.215 45 L C 1.249 177.915 176.870 -0.339 0.000 1.119 45 L CA 1.097 55.814 54.840 -0.205 0.000 0.790 45 L CB -1.062 40.738 42.059 -0.431 0.000 0.919 45 L HN 0.238 nan 8.230 nan 0.000 0.443 46 F N -0.998 118.946 119.950 -0.009 0.000 2.750 46 F HA 0.141 4.669 4.527 0.000 0.000 0.297 46 F C 2.086 177.833 175.800 -0.089 0.000 1.138 46 F CA -0.076 57.889 58.000 -0.058 0.000 1.346 46 F CB -0.940 38.062 39.000 0.004 0.000 0.965 46 F HN 0.011 nan 8.300 nan 0.000 0.514 47 S N -0.179 115.552 115.700 0.052 0.000 2.462 47 S HA -0.272 4.198 4.470 0.000 0.000 0.243 47 S C 2.172 176.774 174.600 0.004 0.000 1.003 47 S CA 1.168 59.369 58.200 0.002 0.000 0.970 47 S CB -0.410 62.779 63.200 -0.018 0.000 0.762 47 S HN 0.578 nan 8.310 nan 0.000 0.510 48 R N 1.270 121.775 120.500 0.008 0.000 2.075 48 R HA 0.016 4.356 4.340 0.000 0.000 0.226 48 R C 1.634 177.943 176.300 0.014 0.000 1.114 48 R CA 1.600 57.699 56.100 -0.002 0.000 0.972 48 R CB -0.186 30.100 30.300 -0.024 0.000 0.869 48 R HN 0.508 nan 8.270 nan 0.000 0.437 49 V N -1.107 118.828 119.914 0.034 0.000 3.331 49 V HA 0.218 4.338 4.120 0.000 0.000 0.332 49 V C 0.010 176.198 176.094 0.158 0.000 1.341 49 V CA 0.139 62.476 62.300 0.062 0.000 1.218 49 V CB -1.076 30.716 31.823 -0.052 0.000 1.152 49 V HN 0.548 nan 8.190 nan 0.000 0.445 50 N N 0.460 119.204 118.700 0.073 0.000 2.753 50 N HA -0.163 4.577 4.740 0.000 0.000 0.252 50 N C 1.247 176.661 175.510 -0.161 0.000 1.071 50 N CA 0.271 53.315 53.050 -0.011 0.000 0.690 50 N CB -0.924 37.566 38.487 0.005 0.000 0.906 50 N HN 0.705 nan 8.380 nan 0.000 0.552 51 G N 0.558 109.242 108.800 -0.194 0.000 2.442 51 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 51 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 51 G C 1.166 175.657 174.900 -0.680 0.000 1.141 51 G CA 1.441 46.203 45.100 -0.562 0.000 0.763 51 G HN 0.673 nan 8.290 nan 0.000 0.554 52 N N 0.200 118.663 118.700 -0.394 0.000 2.069 52 N HA -0.101 4.640 4.740 0.000 0.000 0.191 52 N C 0.547 175.864 175.510 -0.322 0.000 1.031 52 N CA 0.896 53.747 53.050 -0.332 0.000 0.852 52 N CB -0.032 38.337 38.487 -0.197 0.000 1.018 52 N HN 0.110 nan 8.380 nan 0.000 0.423 53 D N 1.021 121.256 120.400 -0.275 0.000 2.943 53 D HA 0.142 4.782 4.640 0.000 0.000 0.249 53 D C 1.124 177.278 176.300 -0.243 0.000 1.231 53 D CA -0.230 53.649 54.000 -0.201 0.000 0.979 53 D CB -0.042 40.694 40.800 -0.107 0.000 1.053 53 D HN 0.214 nan 8.370 nan 0.000 0.504 54 I N 0.196 120.531 120.570 -0.392 0.000 2.354 54 I HA -0.322 3.849 4.170 0.000 0.000 0.258 54 I C 1.403 177.517 176.117 -0.004 0.000 1.111 54 I CA 1.193 62.248 61.300 -0.408 0.000 1.390 54 I CB -0.021 37.859 38.000 -0.200 0.000 1.072 54 I HN 0.153 nan 8.210 nan 0.000 0.441 55 D N 0.462 120.860 120.400 -0.003 0.000 2.350 55 D HA 0.032 4.672 4.640 0.000 0.000 0.213 55 D C 1.193 177.532 176.300 0.066 0.000 1.031 55 D CA 0.382 54.415 54.000 0.056 0.000 0.861 55 D CB 0.121 40.938 40.800 0.027 0.000 0.926 55 D HN 0.406 nan 8.370 nan 0.000 0.520 56 S N -0.208 115.528 115.700 0.060 0.000 2.580 56 S HA 0.065 4.535 4.470 0.000 0.000 0.266 56 S C 1.555 176.209 174.600 0.091 0.000 1.354 56 S CA -0.393 57.845 58.200 0.063 0.000 1.008 56 S CB 1.603 64.832 63.200 0.048 0.000 0.898 56 S HN -0.074 nan 8.310 nan 0.000 0.555 57 S N 1.469 117.208 115.700 0.065 0.000 2.368 57 S HA -0.103 4.367 4.470 0.000 0.000 0.224 57 S C 1.760 176.405 174.600 0.075 0.000 1.029 57 S CA 1.477 59.714 58.200 0.061 0.000 0.988 57 S CB -0.695 62.530 63.200 0.042 0.000 0.838 57 S HN 0.819 nan 8.310 nan 0.000 0.462 58 E N 1.206 121.453 120.200 0.079 0.000 2.035 58 E HA -0.167 4.183 4.350 0.000 0.000 0.204 58 E C 1.667 178.338 176.600 0.117 0.000 1.025 58 E CA 1.412 57.864 56.400 0.087 0.000 0.835 58 E CB -0.545 29.204 29.700 0.082 0.000 0.764 58 E HN 0.457 nan 8.360 nan 0.000 0.457 59 F N 0.994 120.944 119.950 0.000 0.000 2.161 59 F HA -0.222 4.306 4.527 0.000 0.000 0.300 59 F C 2.414 178.235 175.800 0.036 0.000 1.089 59 F CA 1.508 59.505 58.000 -0.004 0.000 1.282 59 F CB -0.123 38.815 39.000 -0.104 0.000 1.010 59 F HN -0.012 nan 8.300 nan 0.000 0.485 60 Q N 0.430 120.292 119.800 0.102 0.000 2.124 60 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 60 Q C 2.189 178.187 176.000 -0.003 0.000 0.977 60 Q CA 1.621 57.454 55.803 0.051 0.000 0.850 60 Q CB -0.699 28.093 28.738 0.089 0.000 0.901 60 Q HN 0.449 nan 8.270 nan 0.000 0.429 61 A N -0.200 122.631 122.820 0.017 0.000 1.827 61 A HA -0.286 4.034 4.320 0.000 0.000 0.215 61 A C 1.939 179.514 177.584 -0.014 0.000 1.212 61 A CA 2.045 54.096 52.037 0.024 0.000 0.624 61 A CB -1.547 17.480 19.000 0.045 0.000 0.853 61 A HN 0.666 nan 8.150 nan 0.000 0.450 62 H N 0.275 119.267 119.070 -0.131 0.000 2.278 62 H HA -0.243 4.313 4.556 0.000 0.000 0.287 62 H C 2.331 177.538 175.328 -0.202 0.000 1.107 62 H CA 3.111 59.040 56.048 -0.198 0.000 1.192 62 H CB -0.725 28.813 29.762 -0.373 0.000 1.346 62 H HN 0.437 nan 8.280 nan 0.000 0.478 63 S N -0.654 114.650 115.700 -0.660 0.000 2.369 63 S HA -0.206 4.264 4.470 0.000 0.000 0.225 63 S C 2.435 177.039 174.600 0.007 0.000 1.043 63 S CA 1.925 59.939 58.200 -0.310 0.000 1.074 63 S CB -0.668 62.450 63.200 -0.137 0.000 0.962 63 S HN 0.480 nan 8.310 nan 0.000 0.433 64 L N 0.604 121.836 121.223 0.014 0.000 2.012 64 L HA -0.158 4.182 4.340 0.000 0.000 0.210 64 L C 3.022 179.956 176.870 0.108 0.000 1.073 64 L CA 1.840 56.740 54.840 0.101 0.000 0.748 64 L CB -0.585 41.521 42.059 0.079 0.000 0.891 64 L HN 0.349 nan 8.230 nan 0.000 0.431 65 R N -0.477 120.044 120.500 0.035 0.000 2.115 65 R HA -0.206 4.134 4.340 0.000 0.000 0.239 65 R C 2.220 178.568 176.300 0.081 0.000 1.133 65 R CA 2.011 58.144 56.100 0.055 0.000 0.935 65 R CB -0.642 29.675 30.300 0.028 0.000 0.853 65 R HN 0.154 nan 8.270 nan 0.000 0.433 66 V N 1.223 121.161 119.914 0.040 0.000 2.231 66 V HA -0.312 3.808 4.120 0.000 0.000 0.250 66 V C 2.252 178.444 176.094 0.164 0.000 1.058 66 V CA 2.000 64.375 62.300 0.126 0.000 1.022 66 V CB -0.535 31.433 31.823 0.243 0.000 0.640 66 V HN 0.257 nan 8.190 nan 0.000 0.445 67 L N 0.821 122.172 121.223 0.214 0.000 2.127 67 L HA -0.087 4.253 4.340 0.000 0.000 0.211 67 L C 2.499 179.491 176.870 0.204 0.000 1.089 67 L CA 2.174 57.161 54.840 0.245 0.000 0.757 67 L CB -1.554 40.718 42.059 0.355 0.000 0.899 67 L HN 0.383 nan 8.230 nan 0.000 0.434 68 G N -0.699 108.243 108.800 0.237 0.000 2.545 68 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 68 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 68 G C 1.628 176.606 174.900 0.130 0.000 1.218 68 G CA 0.853 46.092 45.100 0.231 0.000 0.787 68 G HN 0.491 nan 8.290 nan 0.000 0.571 69 G N 0.999 109.852 108.800 0.088 0.000 2.628 69 G HA2 -0.265 3.696 3.960 0.000 0.000 0.217 69 G HA3 -0.265 3.696 3.960 0.000 0.000 0.217 69 G C 1.786 176.661 174.900 -0.040 0.000 1.240 69 G CA 1.257 46.378 45.100 0.035 0.000 0.792 69 G HN 0.569 nan 8.290 nan 0.000 0.593 70 L N 1.024 122.203 121.223 -0.074 0.000 2.302 70 L HA -0.198 4.142 4.340 0.000 0.000 0.218 70 L C 2.088 178.668 176.870 -0.483 0.000 1.100 70 L CA 2.861 57.550 54.840 -0.251 0.000 0.774 70 L CB -0.519 41.416 42.059 -0.206 0.000 0.896 70 L HN 0.471 nan 8.230 nan 0.000 0.439 71 D N -1.748 118.512 120.400 -0.233 0.000 2.162 71 D HA -0.170 4.471 4.640 0.000 0.000 0.205 71 D C 2.123 178.369 176.300 -0.090 0.000 0.964 71 D CA 1.241 55.164 54.000 -0.128 0.000 0.847 71 D CB -0.000 40.953 40.800 0.256 0.000 0.988 71 D HN 0.395 nan 8.370 nan 0.000 0.480 72 M N -0.103 119.475 119.600 -0.036 0.000 2.080 72 M HA -0.186 4.295 4.480 0.000 0.000 0.260 72 M C 2.395 178.642 176.300 -0.089 0.000 1.068 72 M CA 1.089 56.375 55.300 -0.023 0.000 1.109 72 M CB -0.649 31.948 32.600 -0.006 0.000 1.342 72 M HN 0.262 nan 8.290 nan 0.000 0.405 73 C N -0.004 119.206 119.300 -0.150 0.000 2.359 73 C HA -0.173 4.287 4.460 0.000 0.000 0.279 73 C C 2.813 177.672 174.990 -0.220 0.000 1.191 73 C CA 1.226 60.135 59.018 -0.182 0.000 1.764 73 C CB -0.982 26.625 27.740 -0.223 0.000 2.026 73 C HN 0.428 nan 8.230 nan 0.000 0.442 74 V N 1.434 121.137 119.914 -0.353 0.000 2.277 74 V HA -0.339 3.781 4.120 0.000 0.000 0.253 74 V C 2.626 178.615 176.094 -0.176 0.000 1.067 74 V CA 2.546 64.629 62.300 -0.361 0.000 1.047 74 V CB -1.370 30.072 31.823 -0.635 0.000 0.649 74 V HN 0.696 nan 8.190 nan 0.000 0.447 75 A N -1.135 121.623 122.820 -0.103 0.000 1.972 75 A HA -0.170 4.151 4.320 0.000 0.000 0.219 75 A C 2.389 179.951 177.584 -0.037 0.000 1.169 75 A CA 2.158 54.183 52.037 -0.020 0.000 0.635 75 A CB -0.418 18.602 19.000 0.032 0.000 0.810 75 A HN 0.530 nan 8.150 nan 0.000 0.446 76 S N -0.663 114.999 115.700 -0.063 0.000 2.486 76 S HA 0.142 4.612 4.470 0.000 0.000 0.220 76 S C 1.561 176.118 174.600 -0.073 0.000 1.011 76 S CA 0.155 58.322 58.200 -0.056 0.000 0.921 76 S CB -0.295 62.873 63.200 -0.052 0.000 0.785 76 S HN 0.501 nan 8.310 nan 0.000 0.517 77 L N 1.485 122.645 121.223 -0.105 0.000 2.232 77 L HA -0.332 4.008 4.340 0.000 0.000 0.219 77 L C 2.067 178.884 176.870 -0.088 0.000 1.086 77 L CA 1.581 56.351 54.840 -0.116 0.000 0.789 77 L CB -0.629 41.336 42.059 -0.157 0.000 0.890 77 L HN 0.286 nan 8.230 nan 0.000 0.441 78 D N -0.374 119.985 120.400 -0.069 0.000 2.084 78 D HA -0.137 4.503 4.640 0.000 0.000 0.196 78 D C 0.963 177.236 176.300 -0.045 0.000 0.985 78 D CA 0.999 54.968 54.000 -0.053 0.000 0.826 78 D CB 0.061 40.838 40.800 -0.038 0.000 0.978 78 D HN 0.250 nan 8.370 nan 0.000 0.456 79 D N 0.049 120.425 120.400 -0.040 0.000 2.359 79 D HA 0.018 4.659 4.640 0.000 0.000 0.230 79 D C 1.185 177.462 176.300 -0.039 0.000 1.118 79 D CA -0.263 53.717 54.000 -0.033 0.000 0.844 79 D CB 1.644 42.429 40.800 -0.025 0.000 1.059 79 D HN -0.099 nan 8.370 nan 0.000 0.493 80 V N 5.607 125.497 119.914 -0.039 0.000 2.270 80 V HA -0.122 3.998 4.120 0.000 0.000 0.245 80 V C -0.729 175.343 176.094 -0.037 0.000 1.043 80 V CA 1.267 63.541 62.300 -0.043 0.000 1.014 80 V CB -1.341 30.457 31.823 -0.041 0.000 0.645 80 V HN 0.528 nan 8.190 nan 0.000 0.447 81 P HA -0.196 nan 4.420 nan 0.000 0.217 81 P C 1.925 179.210 177.300 -0.026 0.000 1.162 81 P CA 1.821 64.905 63.100 -0.026 0.000 0.901 81 P CB -0.137 31.551 31.700 -0.021 0.000 0.793 82 V N -0.815 119.084 119.914 -0.025 0.000 2.261 82 V HA -0.233 3.887 4.120 0.000 0.000 0.246 82 V C 2.416 178.492 176.094 -0.030 0.000 1.047 82 V CA 1.732 64.018 62.300 -0.023 0.000 1.015 82 V CB -1.378 30.433 31.823 -0.020 0.000 0.642 82 V HN 0.054 nan 8.190 nan 0.000 0.446 83 L N 1.138 122.337 121.223 -0.040 0.000 1.976 83 L HA -0.303 4.037 4.340 0.000 0.000 0.223 83 L C 2.083 178.924 176.870 -0.048 0.000 1.081 83 L CA 2.528 57.336 54.840 -0.052 0.000 0.784 83 L CB -1.471 40.549 42.059 -0.065 0.000 0.896 83 L HN 0.456 nan 8.230 nan 0.000 0.438 84 N N -0.671 118.001 118.700 -0.045 0.000 2.058 84 N HA -0.336 4.404 4.740 0.000 0.000 0.200 84 N C 1.763 177.252 175.510 -0.036 0.000 1.033 84 N CA 1.756 54.781 53.050 -0.042 0.000 0.880 84 N CB -0.468 37.998 38.487 -0.036 0.000 1.069 84 N HN 0.598 nan 8.380 nan 0.000 0.461 85 A N 1.304 124.108 122.820 -0.028 0.000 1.948 85 A HA -0.156 4.164 4.320 0.000 0.000 0.220 85 A C 2.225 179.799 177.584 -0.018 0.000 1.177 85 A CA 1.242 53.267 52.037 -0.020 0.000 0.636 85 A CB -0.771 18.220 19.000 -0.014 0.000 0.815 85 A HN 0.226 nan 8.150 nan 0.000 0.449 86 L N -0.833 120.376 121.223 -0.023 0.000 1.961 86 L HA -0.197 4.143 4.340 0.000 0.000 0.210 86 L C 2.567 179.423 176.870 -0.023 0.000 1.072 86 L CA 1.552 56.380 54.840 -0.020 0.000 0.749 86 L CB -0.739 41.302 42.059 -0.030 0.000 0.889 86 L HN 0.387 nan 8.230 nan 0.000 0.432 87 L N -0.336 120.862 121.223 -0.042 0.000 2.189 87 L HA -0.258 4.083 4.340 0.000 0.000 0.214 87 L C 2.780 179.627 176.870 -0.039 0.000 1.097 87 L CA 1.012 55.820 54.840 -0.053 0.000 0.764 87 L CB -0.915 41.100 42.059 -0.073 0.000 0.900 87 L HN 0.303 nan 8.230 nan 0.000 0.436 88 A N 0.634 123.438 122.820 -0.028 0.000 1.835 88 A HA -0.267 4.053 4.320 0.000 0.000 0.215 88 A C 2.374 179.959 177.584 0.001 0.000 1.199 88 A CA 1.956 53.983 52.037 -0.018 0.000 0.615 88 A CB -0.574 18.416 19.000 -0.015 0.000 0.838 88 A HN 0.325 nan 8.150 nan 0.000 0.444 89 R N -0.085 120.420 120.500 0.010 0.000 2.094 89 R HA -0.142 4.198 4.340 0.000 0.000 0.239 89 R C 1.943 178.278 176.300 0.057 0.000 1.137 89 R CA 2.097 58.214 56.100 0.028 0.000 0.943 89 R CB -1.070 29.246 30.300 0.027 0.000 0.850 89 R HN 0.490 nan 8.270 nan 0.000 0.433 90 L N 1.038 122.298 121.223 0.062 0.000 1.978 90 L HA -0.319 4.021 4.340 0.000 0.000 0.218 90 L C 2.608 179.583 176.870 0.174 0.000 1.075 90 L CA 2.190 57.106 54.840 0.127 0.000 0.767 90 L CB -1.006 41.077 42.059 0.040 0.000 0.890 90 L HN 0.498 nan 8.230 nan 0.000 0.434 91 N N 0.081 118.810 118.700 0.048 0.000 2.060 91 N HA -0.272 4.469 4.740 0.000 0.000 0.195 91 N C 1.903 177.465 175.510 0.087 0.000 1.028 91 N CA 2.289 55.357 53.050 0.029 0.000 0.861 91 N CB -0.101 38.369 38.487 -0.030 0.000 1.029 91 N HN 0.463 nan 8.380 nan 0.000 0.428 92 S N -0.430 115.309 115.700 0.065 0.000 2.507 92 S HA -0.064 4.407 4.470 0.000 0.000 0.235 92 S C 1.580 176.222 174.600 0.071 0.000 0.988 92 S CA 0.651 58.884 58.200 0.054 0.000 0.944 92 S CB -0.151 63.068 63.200 0.032 0.000 0.762 92 S HN 0.475 nan 8.310 nan 0.000 0.526 93 Q N -0.659 119.213 119.800 0.120 0.000 2.392 93 Q HA 0.138 4.479 4.340 0.000 0.000 0.203 93 Q C 0.603 176.598 176.000 -0.008 0.000 0.917 93 Q CA 0.618 56.459 55.803 0.063 0.000 0.939 93 Q CB 0.064 28.840 28.738 0.063 0.000 1.063 93 Q HN 0.758 nan 8.270 nan 0.000 0.516 94 H N -1.325 117.770 119.070 0.042 0.000 2.893 94 H HA 0.072 4.628 4.556 0.000 0.000 0.270 94 H C 0.691 176.048 175.328 0.048 0.000 1.095 94 H CA -0.046 56.039 56.048 0.062 0.000 1.186 94 H CB 0.608 30.450 29.762 0.134 0.000 1.562 94 H HN 0.154 nan 8.280 nan 0.000 0.536 95 D N 0.002 120.478 120.400 0.128 0.000 2.117 95 D HA -0.126 4.514 4.640 0.000 0.000 0.198 95 D C 1.873 178.201 176.300 0.047 0.000 0.982 95 D CA 1.639 55.682 54.000 0.072 0.000 0.828 95 D CB 0.384 41.210 40.800 0.043 0.000 0.967 95 D HN 0.145 nan 8.370 nan 0.000 0.464 96 S N 0.061 115.778 115.700 0.029 0.000 2.380 96 S HA -0.106 4.365 4.470 0.000 0.000 0.217 96 S C 0.835 175.438 174.600 0.004 0.000 1.036 96 S CA 0.679 58.884 58.200 0.007 0.000 1.050 96 S CB -0.412 62.782 63.200 -0.010 0.000 1.016 96 S HN 0.192 nan 8.310 nan 0.000 0.419 97 R N 1.345 121.837 120.500 -0.013 0.000 2.705 97 R HA 0.180 4.520 4.340 0.000 0.000 0.264 97 R C 0.922 177.227 176.300 0.008 0.000 0.988 97 R CA 0.698 56.781 56.100 -0.029 0.000 1.103 97 R CB -0.188 30.066 30.300 -0.076 0.000 0.950 97 R HN 0.410 nan 8.270 nan 0.000 0.427 98 G N 2.972 111.770 108.800 -0.003 0.000 3.939 98 G HA2 0.209 4.169 3.960 0.000 0.000 0.268 98 G HA3 0.209 4.169 3.960 0.000 0.000 0.268 98 G C -0.171 174.753 174.900 0.040 0.000 1.172 98 G CA -0.445 44.669 45.100 0.022 0.000 1.614 98 G HN 0.321 nan 8.290 nan 0.000 0.639 99 I N 1.690 122.303 120.570 0.073 0.000 2.587 99 I HA 0.140 4.310 4.170 0.000 0.000 0.284 99 I C -1.848 174.358 176.117 0.148 0.000 1.134 99 I CA -2.423 58.942 61.300 0.108 0.000 1.410 99 I CB 0.368 38.482 38.000 0.190 0.000 1.392 99 I HN 0.108 nan 8.210 nan 0.000 0.545 100 P HA 0.200 nan 4.420 nan 0.000 0.271 100 P C 0.650 178.060 177.300 0.182 0.000 1.216 100 P CA -0.302 62.874 63.100 0.126 0.000 0.771 100 P CB 0.881 32.644 31.700 0.106 0.000 0.864 101 A N 3.477 126.390 122.820 0.155 0.000 1.948 101 A HA -0.162 4.158 4.320 0.000 0.000 0.220 101 A C 1.914 179.614 177.584 0.194 0.000 1.177 101 A CA 1.902 54.041 52.037 0.171 0.000 0.636 101 A CB -1.458 17.597 19.000 0.092 0.000 0.815 101 A HN 0.582 nan 8.150 nan 0.000 0.449 102 A N -0.696 122.210 122.820 0.144 0.000 2.258 102 A HA 0.350 4.670 4.320 0.000 0.000 0.206 102 A C 1.835 179.504 177.584 0.142 0.000 1.222 102 A CA 1.148 53.262 52.037 0.129 0.000 0.822 102 A CB -0.939 18.119 19.000 0.097 0.000 0.804 102 A HN 0.625 nan 8.150 nan 0.000 0.483 103 G N -1.393 107.507 108.800 0.167 0.000 2.486 103 G HA2 0.031 3.991 3.960 0.000 0.000 0.210 103 G HA3 0.031 3.991 3.960 0.000 0.000 0.210 103 G C 1.268 176.191 174.900 0.038 0.000 1.168 103 G CA 0.541 45.694 45.100 0.088 0.000 0.820 103 G HN 0.496 nan 8.290 nan 0.000 0.544 104 Y N 1.767 122.135 120.300 0.112 0.000 2.165 104 Y HA -0.026 4.524 4.550 0.000 0.000 0.286 104 Y C 0.432 176.409 175.900 0.128 0.000 1.155 104 Y CA 1.616 59.772 58.100 0.094 0.000 1.164 104 Y CB -1.312 37.154 38.460 0.011 0.000 0.978 104 Y HN 0.248 nan 8.280 nan 0.000 0.513 105 P HA -0.228 nan 4.420 nan 0.000 0.215 105 P C 1.422 178.800 177.300 0.130 0.000 1.153 105 P CA 2.431 65.629 63.100 0.163 0.000 0.853 105 P CB -0.118 31.659 31.700 0.128 0.000 0.788 106 A N -1.410 121.482 122.820 0.121 0.000 1.873 106 A HA -0.186 4.134 4.320 0.000 0.000 0.215 106 A C 2.137 179.748 177.584 0.044 0.000 1.186 106 A CA 1.268 53.348 52.037 0.072 0.000 0.616 106 A CB -1.828 17.218 19.000 0.077 0.000 0.823 106 A HN 0.133 nan 8.150 nan 0.000 0.442 107 F N 0.847 120.761 119.950 -0.060 0.000 2.095 107 F HA -0.214 4.313 4.527 0.000 0.000 0.298 107 F C 2.262 178.005 175.800 -0.096 0.000 1.104 107 F CA 2.167 60.090 58.000 -0.128 0.000 1.232 107 F CB -0.201 38.711 39.000 -0.147 0.000 0.987 107 F HN 0.042 nan 8.300 nan 0.000 0.475 108 V N 0.382 120.445 119.914 0.248 0.000 2.392 108 V HA -0.344 3.776 4.120 0.000 0.000 0.249 108 V C 2.654 178.773 176.094 0.042 0.000 1.059 108 V CA 1.776 64.183 62.300 0.179 0.000 1.051 108 V CB -1.579 30.358 31.823 0.189 0.000 0.658 108 V HN 0.507 nan 8.190 nan 0.000 0.455 109 A N -0.296 122.527 122.820 0.005 0.000 1.930 109 A HA -0.165 4.155 4.320 0.000 0.000 0.217 109 A C 2.458 179.963 177.584 -0.130 0.000 1.175 109 A CA 2.056 54.072 52.037 -0.035 0.000 0.627 109 A CB -0.572 18.417 19.000 -0.019 0.000 0.815 109 A HN 0.528 nan 8.150 nan 0.000 0.443 110 S N 0.019 115.585 115.700 -0.224 0.000 2.402 110 S HA 0.072 4.542 4.470 0.000 0.000 0.229 110 S C 2.193 176.554 174.600 -0.399 0.000 1.021 110 S CA 0.992 58.989 58.200 -0.338 0.000 0.974 110 S CB -0.331 62.581 63.200 -0.479 0.000 0.800 110 S HN 0.763 nan 8.310 nan 0.000 0.484 111 A N 2.062 124.634 122.820 -0.413 0.000 1.832 111 A HA 0.096 4.416 4.320 0.000 0.000 0.214 111 A C 2.018 179.479 177.584 -0.205 0.000 1.204 111 A CA 0.897 52.745 52.037 -0.315 0.000 0.606 111 A CB -0.890 18.004 19.000 -0.178 0.000 0.849 111 A HN 0.400 nan 8.150 nan 0.000 0.445 112 I N 0.244 120.757 120.570 -0.095 0.000 2.229 112 I HA -0.315 3.855 4.170 0.000 0.000 0.250 112 I C 2.867 178.774 176.117 -0.349 0.000 1.096 112 I CA 1.784 63.021 61.300 -0.106 0.000 1.358 112 I CB -0.299 37.769 38.000 0.113 0.000 1.047 112 I HN 0.495 nan 8.210 nan 0.000 0.422 113 S N 0.593 116.122 115.700 -0.284 0.000 2.345 113 S HA -0.177 4.293 4.470 0.000 0.000 0.220 113 S C 2.275 176.654 174.600 -0.369 0.000 1.031 113 S CA 1.345 59.349 58.200 -0.328 0.000 0.996 113 S CB -0.278 62.783 63.200 -0.232 0.000 0.882 113 S HN 0.458 nan 8.310 nan 0.000 0.445 114 A N 1.197 123.828 122.820 -0.316 0.000 1.873 114 A HA -0.080 4.240 4.320 0.000 0.000 0.218 114 A C 2.422 179.822 177.584 -0.306 0.000 1.193 114 A CA 2.196 54.066 52.037 -0.279 0.000 0.629 114 A CB -1.435 17.408 19.000 -0.261 0.000 0.826 114 A HN 0.508 nan 8.150 nan 0.000 0.447 115 V N -0.007 119.691 119.914 -0.359 0.000 2.332 115 V HA -0.311 3.810 4.120 0.000 0.000 0.248 115 V C 2.640 178.434 176.094 -0.501 0.000 1.055 115 V CA 2.506 64.567 62.300 -0.398 0.000 1.038 115 V CB -0.891 30.585 31.823 -0.578 0.000 0.651 115 V HN 0.687 nan 8.190 nan 0.000 0.450 116 R N 0.256 120.258 120.500 -0.830 0.000 2.088 116 R HA -0.220 4.120 4.340 0.000 0.000 0.232 116 R C 2.391 178.425 176.300 -0.443 0.000 1.136 116 R CA 2.054 57.586 56.100 -0.946 0.000 0.926 116 R CB -0.726 28.908 30.300 -1.110 0.000 0.837 116 R HN 0.446 nan 8.270 nan 0.000 0.429 117 A N -0.124 122.485 122.820 -0.353 0.000 1.903 117 A HA -0.241 4.079 4.320 0.000 0.000 0.219 117 A C 2.281 179.762 177.584 -0.172 0.000 1.191 117 A CA 2.433 54.338 52.037 -0.220 0.000 0.638 117 A CB -1.240 17.647 19.000 -0.188 0.000 0.823 117 A HN 0.578 nan 8.150 nan 0.000 0.451 118 T N -0.363 114.081 114.554 -0.183 0.000 2.668 118 T HA -0.105 4.245 4.350 0.000 0.000 0.262 118 T C 1.893 176.532 174.700 -0.101 0.000 1.045 118 T CA 2.244 64.265 62.100 -0.133 0.000 1.152 118 T CB -0.686 68.099 68.868 -0.138 0.000 0.864 118 T HN 0.713 nan 8.240 nan 0.000 0.419 119 V N -0.755 119.099 119.914 -0.099 0.000 3.380 119 V HA 0.469 4.589 4.120 0.000 0.000 0.268 119 V C 1.008 177.090 176.094 -0.018 0.000 1.168 119 V CA 0.085 62.368 62.300 -0.028 0.000 1.156 119 V CB -1.648 30.202 31.823 0.045 0.000 0.785 119 V HN 0.662 nan 8.190 nan 0.000 0.487 120 G N -0.205 108.552 108.800 -0.070 0.000 2.767 120 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 120 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 120 G C 0.119 175.001 174.900 -0.030 0.000 1.213 120 G CA -0.251 44.816 45.100 -0.055 0.000 0.803 120 G HN 1.666 nan 8.290 nan 0.000 0.603 121 A N 2.016 124.808 122.820 -0.046 0.000 2.478 121 A HA 0.408 4.728 4.320 0.000 0.000 0.239 121 A C 1.558 179.175 177.584 0.055 0.000 1.480 121 A CA 0.929 52.966 52.037 0.001 0.000 1.308 121 A CB -0.625 18.354 19.000 -0.034 0.000 0.899 121 A HN 1.355 nan 8.150 nan 0.000 0.600 122 R N -0.204 120.338 120.500 0.070 0.000 4.559 122 R HA 0.305 4.645 4.340 0.000 0.000 0.177 122 R C 0.101 176.454 176.300 0.088 0.000 1.875 122 R CA 0.477 56.616 56.100 0.065 0.000 1.509 122 R CB -0.980 29.354 30.300 0.057 0.000 1.395 122 R HN 0.170 nan 8.270 nan 0.000 0.830 123 S N -0.392 115.365 115.700 0.095 0.000 3.482 123 S HA -0.214 4.256 4.470 0.000 0.000 0.294 123 S C 0.054 174.738 174.600 0.139 0.000 1.244 123 S CA 0.525 58.783 58.200 0.096 0.000 0.911 123 S CB -1.860 61.377 63.200 0.061 0.000 1.070 123 S HN 0.717 nan 8.310 nan 0.000 0.614 124 F N 3.264 123.223 119.950 0.015 0.000 2.439 124 F HA 0.002 4.529 4.527 0.000 0.000 0.417 124 F C 0.661 176.503 175.800 0.071 0.000 0.957 124 F CA 0.321 58.335 58.000 0.023 0.000 1.146 124 F CB 0.391 39.359 39.000 -0.053 0.000 0.911 124 F HN 0.181 nan 8.300 nan 0.000 0.531 125 D N 5.768 125.960 120.400 -0.346 0.000 2.498 125 D HA -0.016 4.624 4.640 0.000 0.000 0.229 125 D C 1.050 177.224 176.300 -0.210 0.000 1.188 125 D CA 0.215 54.100 54.000 -0.193 0.000 1.028 125 D CB -0.281 40.449 40.800 -0.117 0.000 1.087 125 D HN 0.659 nan 8.370 nan 0.000 0.510 126 N N 1.819 120.521 118.700 0.004 0.000 2.094 126 N HA -0.178 4.562 4.740 0.000 0.000 0.191 126 N C 0.964 176.545 175.510 0.119 0.000 1.023 126 N CA 1.225 54.380 53.050 0.176 0.000 0.857 126 N CB 0.118 38.739 38.487 0.222 0.000 1.013 126 N HN 0.379 nan 8.380 nan 0.000 0.426 127 D N -0.487 119.947 120.400 0.056 0.000 2.104 127 D HA -0.082 4.558 4.640 0.000 0.000 0.194 127 D C 1.818 178.121 176.300 0.005 0.000 0.994 127 D CA 1.495 55.514 54.000 0.032 0.000 0.830 127 D CB -0.283 40.524 40.800 0.012 0.000 0.959 127 D HN 0.336 nan 8.370 nan 0.000 0.452 128 A N -0.452 122.347 122.820 -0.035 0.000 1.902 128 A HA -0.144 4.176 4.320 0.000 0.000 0.217 128 A C 1.985 179.478 177.584 -0.152 0.000 1.181 128 A CA 1.157 53.128 52.037 -0.109 0.000 0.623 128 A CB -1.111 17.799 19.000 -0.151 0.000 0.818 128 A HN 0.318 nan 8.150 nan 0.000 0.443 129 W N 0.541 121.743 121.300 -0.162 0.000 2.348 129 W HA -0.129 4.531 4.660 0.000 0.000 0.324 129 W C 2.420 178.932 176.519 -0.013 0.000 1.209 129 W CA 1.552 58.847 57.345 -0.084 0.000 1.275 129 W CB -0.581 28.857 29.460 -0.037 0.000 1.175 129 W HN 0.328 nan 8.180 nan 0.000 0.461 130 N N -0.124 118.730 118.700 0.256 0.000 2.049 130 N HA -0.266 4.475 4.740 0.000 0.000 0.198 130 N C 1.821 177.366 175.510 0.058 0.000 1.030 130 N CA 2.160 55.304 53.050 0.157 0.000 0.870 130 N CB -1.233 37.334 38.487 0.133 0.000 1.045 130 N HN 0.066 nan 8.380 nan 0.000 0.434 131 S N 0.367 116.077 115.700 0.016 0.000 2.368 131 S HA -0.175 4.295 4.470 0.000 0.000 0.226 131 S C 2.322 176.886 174.600 -0.061 0.000 1.044 131 S CA 1.506 59.690 58.200 -0.026 0.000 1.062 131 S CB -0.378 62.795 63.200 -0.046 0.000 0.931 131 S HN 0.490 nan 8.310 nan 0.000 0.440 132 c N 1.182 119.712 118.600 -0.117 0.000 2.467 132 c HA 0.197 4.767 4.570 0.000 0.000 0.279 132 c C 2.622 176.630 174.090 -0.137 0.000 1.347 132 c CA 0.217 56.446 56.329 -0.167 0.000 1.748 132 c CB -1.040 41.295 42.510 -0.291 0.000 1.977 132 c HN 0.564 nan 8.230 nan 0.000 0.501 133 M N 1.280 120.839 119.600 -0.069 0.000 2.296 133 M HA -0.079 4.401 4.480 0.000 0.000 0.265 133 M C 1.588 177.895 176.300 0.011 0.000 1.064 133 M CA 1.336 56.640 55.300 0.006 0.000 1.109 133 M CB -1.457 31.237 32.600 0.158 0.000 1.396 133 M HN 0.532 nan 8.290 nan 0.000 0.430 134 N N -0.740 117.963 118.700 0.004 0.000 2.290 134 N HA -0.116 4.624 4.740 0.000 0.000 0.179 134 N C 1.691 177.180 175.510 -0.036 0.000 1.016 134 N CA 0.336 53.387 53.050 0.001 0.000 0.871 134 N CB 0.031 38.524 38.487 0.009 0.000 0.987 134 N HN 0.373 nan 8.380 nan 0.000 0.431 135 Q N 0.989 120.756 119.800 -0.056 0.000 2.181 135 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 135 Q C 1.812 177.763 176.000 -0.081 0.000 0.980 135 Q CA 1.076 56.837 55.803 -0.071 0.000 0.862 135 Q CB 0.064 28.751 28.738 -0.085 0.000 0.905 135 Q HN 0.484 nan 8.270 nan 0.000 0.429 136 I N -0.778 119.741 120.570 -0.084 0.000 2.162 136 I HA -0.240 3.930 4.170 0.000 0.000 0.238 136 I C 2.332 178.393 176.117 -0.094 0.000 1.076 136 I CA 0.597 61.840 61.300 -0.095 0.000 1.353 136 I CB -0.498 37.440 38.000 -0.104 0.000 1.063 136 I HN -0.025 nan 8.210 nan 0.000 0.408 137 V N 0.951 120.826 119.914 -0.065 0.000 2.278 137 V HA -0.359 3.761 4.120 0.000 0.000 0.251 137 V C 2.617 178.599 176.094 -0.187 0.000 1.062 137 V CA 2.426 64.672 62.300 -0.089 0.000 1.038 137 V CB -0.776 31.052 31.823 0.009 0.000 0.646 137 V HN 0.427 nan 8.190 nan 0.000 0.447 138 S N 0.441 116.060 115.700 -0.136 0.000 2.393 138 S HA -0.282 4.188 4.470 0.000 0.000 0.234 138 S C 1.942 176.450 174.600 -0.154 0.000 1.064 138 S CA 1.737 59.853 58.200 -0.139 0.000 1.088 138 S CB -0.885 62.259 63.200 -0.094 0.000 0.939 138 S HN 0.761 nan 8.310 nan 0.000 0.448 139 G N 0.134 108.852 108.800 -0.136 0.000 2.534 139 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 139 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 139 G C 1.214 176.024 174.900 -0.150 0.000 1.128 139 G CA 0.338 45.365 45.100 -0.121 0.000 0.784 139 G HN 0.495 nan 8.290 nan 0.000 0.542 140 I N 0.848 121.287 120.570 -0.218 0.000 2.594 140 I HA -0.031 4.139 4.170 0.000 0.000 0.237 140 I C 3.089 178.960 176.117 -0.409 0.000 1.071 140 I CA 1.094 62.228 61.300 -0.277 0.000 1.427 140 I CB -0.421 37.393 38.000 -0.310 0.000 1.218 140 I HN 0.264 nan 8.210 nan 0.000 0.444 141 S N 0.763 116.001 115.700 -0.769 0.000 2.336 141 S HA 0.166 4.636 4.470 0.000 0.000 0.214 141 S C 1.350 175.712 174.600 -0.397 0.000 1.032 141 S CA 0.597 58.251 58.200 -0.909 0.000 1.001 141 S CB -0.960 61.360 63.200 -1.466 0.000 0.953 141 S HN 0.704 nan 8.310 nan 0.000 0.430 142 G N 0.000 108.612 108.800 -0.314 0.000 5.446 142 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 142 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 142 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925