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 1tw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFVFRDETS SSVAPAKLYK ALTKDSDTIA QKIDGPIQSI ELVEGNGGVG DATA SEQUENCE TIKKITANEG DKTSFVLQKV DAIDEANLGY DYSIVGGTGL PESLEKLSFE DATA SEQUENCE TKVVAGSGGG SISKVTLKFH TKGDAPLSDA VRDDALAKGA GFFKAIEGYV DATA SEQUENCE LANPAEY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 V N 0.011 119.751 119.914 -0.290 0.000 2.680 2 V HA 0.806 4.929 4.120 0.006 0.000 0.309 2 V C -1.222 174.589 176.094 -0.472 0.000 1.052 2 V CA -0.565 61.559 62.300 -0.292 0.000 0.908 2 V CB 1.456 33.034 31.823 -0.407 0.000 1.001 2 V HN 0.562 nan 8.190 nan 0.000 0.431 3 F N 2.361 122.295 119.950 -0.026 0.000 2.556 3 F HA 0.729 5.258 4.527 0.003 0.000 0.314 3 F C -0.230 175.584 175.800 0.024 0.000 1.106 3 F CA -0.937 57.060 58.000 -0.005 0.000 0.911 3 F CB 2.140 41.260 39.000 0.200 0.000 1.190 3 F HN 0.146 nan 8.300 nan 0.000 0.448 4 V N 3.795 123.617 119.914 -0.153 0.000 2.540 4 V HA 0.574 4.697 4.120 0.006 0.000 0.302 4 V C -0.885 174.938 176.094 -0.452 0.000 1.035 4 V CA -0.891 61.333 62.300 -0.126 0.000 0.873 4 V CB 1.633 33.372 31.823 -0.140 0.000 0.992 4 V HN 0.551 nan 8.190 nan 0.000 0.428 5 F N 1.987 122.016 119.950 0.132 0.000 2.603 5 F HA 0.911 5.440 4.527 0.004 0.000 0.317 5 F C 0.388 176.230 175.800 0.069 0.000 1.066 5 F CA -0.663 57.401 58.000 0.106 0.000 0.941 5 F CB 1.909 41.001 39.000 0.155 0.000 1.291 5 F HN 0.539 nan 8.300 nan 0.000 0.472 6 R N 0.455 121.092 120.500 0.228 0.000 2.740 6 R HA 0.792 5.135 4.340 0.006 0.000 0.282 6 R C -2.041 174.340 176.300 0.135 0.000 0.969 6 R CA -0.831 55.351 56.100 0.137 0.000 0.918 6 R CB 1.583 31.929 30.300 0.076 0.000 1.175 6 R HN 0.696 nan 8.270 nan 0.000 0.464 7 D N 0.071 120.531 120.400 0.099 0.000 2.934 7 D HA 0.378 5.021 4.640 0.006 0.000 0.230 7 D C -1.071 175.245 176.300 0.026 0.000 1.204 7 D CA -0.191 53.851 54.000 0.070 0.000 0.873 7 D CB 1.766 42.616 40.800 0.083 0.000 1.645 7 D HN 0.567 nan 8.370 nan 0.000 0.502 8 E N 0.892 121.091 120.200 -0.001 0.000 2.312 8 E HA 0.724 5.078 4.350 0.006 0.000 0.267 8 E C -1.042 175.507 176.600 -0.086 0.000 0.894 8 E CA -0.969 55.409 56.400 -0.037 0.000 0.773 8 E CB 2.316 32.010 29.700 -0.010 0.000 1.241 8 E HN 0.261 nan 8.360 nan 0.000 0.432 9 T N 0.752 115.215 114.554 -0.151 0.000 3.237 9 T HA 0.189 4.543 4.350 0.006 0.000 0.319 9 T C -0.672 173.968 174.700 -0.099 0.000 1.037 9 T CA -0.612 61.376 62.100 -0.187 0.000 1.048 9 T CB 1.621 70.194 68.868 -0.491 0.000 1.081 9 T HN 0.333 nan 8.240 nan 0.000 0.455 10 S N 2.132 117.833 115.700 0.003 0.000 2.601 10 S HA 0.763 5.237 4.470 0.006 0.000 0.271 10 S C -0.115 174.562 174.600 0.129 0.000 1.305 10 S CA -0.301 57.932 58.200 0.055 0.000 1.022 10 S CB 0.880 64.108 63.200 0.047 0.000 0.940 10 S HN 0.795 nan 8.310 nan 0.000 0.525 11 S N 0.970 116.748 115.700 0.131 0.000 2.537 11 S HA 0.402 4.875 4.470 0.006 0.000 0.271 11 S C 0.516 175.167 174.600 0.084 0.000 1.148 11 S CA -0.048 58.240 58.200 0.147 0.000 0.868 11 S CB 1.175 64.523 63.200 0.247 0.000 1.115 11 S HN 0.995 nan 8.310 nan 0.000 0.461 12 S N 1.886 117.619 115.700 0.054 0.000 2.562 12 S HA 0.153 4.626 4.470 0.006 0.000 0.221 12 S C 0.542 175.155 174.600 0.023 0.000 0.975 12 S CA 0.071 58.290 58.200 0.031 0.000 0.918 12 S CB -0.391 62.818 63.200 0.016 0.000 0.772 12 S HN 0.586 nan 8.310 nan 0.000 0.531 13 V N 2.834 122.761 119.914 0.020 0.000 2.555 13 V HA 0.525 4.649 4.120 0.006 0.000 0.286 13 V C 0.965 177.079 176.094 0.034 0.000 1.044 13 V CA -0.548 61.753 62.300 0.003 0.000 1.026 13 V CB 0.075 31.872 31.823 -0.044 0.000 0.981 13 V HN 0.583 nan 8.190 nan 0.000 0.480 14 A N 7.154 129.995 122.820 0.035 0.000 2.540 14 A HA 0.267 4.591 4.320 0.006 0.000 0.239 14 A C -0.972 176.654 177.584 0.070 0.000 1.061 14 A CA -0.595 51.473 52.037 0.051 0.000 0.758 14 A CB -0.295 18.737 19.000 0.052 0.000 0.991 14 A HN 0.757 nan 8.150 nan 0.000 0.502 15 P HA -0.317 nan 4.420 nan 0.000 0.212 15 P C 1.771 179.148 177.300 0.127 0.000 1.174 15 P CA 2.876 66.032 63.100 0.092 0.000 0.934 15 P CB 0.043 31.778 31.700 0.059 0.000 0.791 16 A N -0.723 122.160 122.820 0.106 0.000 1.948 16 A HA -0.288 4.036 4.320 0.006 0.000 0.220 16 A C 2.071 179.775 177.584 0.200 0.000 1.177 16 A CA 2.272 54.396 52.037 0.146 0.000 0.636 16 A CB -1.147 17.914 19.000 0.102 0.000 0.815 16 A HN 0.214 nan 8.150 nan 0.000 0.449 17 K N -1.169 119.324 120.400 0.156 0.000 2.031 17 K HA -0.027 4.297 4.320 0.006 0.000 0.205 17 K C 1.959 178.612 176.600 0.087 0.000 1.049 17 K CA 1.207 57.594 56.287 0.168 0.000 0.939 17 K CB -0.381 32.201 32.500 0.136 0.000 0.717 17 K HN 0.363 nan 8.250 nan 0.000 0.438 18 L N 0.721 121.980 121.223 0.060 0.000 2.017 18 L HA -0.215 4.128 4.340 0.006 0.000 0.208 18 L C 2.299 179.222 176.870 0.088 0.000 1.073 18 L CA 1.644 56.499 54.840 0.025 0.000 0.745 18 L CB -0.677 41.440 42.059 0.097 0.000 0.894 18 L HN 0.166 nan 8.230 nan 0.000 0.432 19 Y N 0.621 120.952 120.300 0.051 0.000 2.114 19 Y HA -0.360 4.193 4.550 0.006 0.000 0.282 19 Y C 2.718 178.633 175.900 0.026 0.000 1.165 19 Y CA 2.580 60.713 58.100 0.054 0.000 1.148 19 Y CB -0.325 38.175 38.460 0.067 0.000 0.972 19 Y HN 0.298 nan 8.280 nan 0.000 0.504 20 K N 0.034 120.463 120.400 0.048 0.000 2.026 20 K HA -0.193 4.130 4.320 0.006 0.000 0.208 20 K C 2.279 178.844 176.600 -0.059 0.000 1.048 20 K CA 1.428 57.701 56.287 -0.023 0.000 0.929 20 K CB -0.517 32.079 32.500 0.160 0.000 0.713 20 K HN 0.379 nan 8.250 nan 0.000 0.439 21 A N 1.042 123.869 122.820 0.011 0.000 1.865 21 A HA -0.158 4.165 4.320 0.006 0.000 0.217 21 A C 2.043 179.541 177.584 -0.143 0.000 1.191 21 A CA 1.515 53.527 52.037 -0.042 0.000 0.623 21 A CB -0.679 18.182 19.000 -0.231 0.000 0.826 21 A HN 0.295 nan 8.150 nan 0.000 0.444 22 L N -0.012 121.114 121.223 -0.161 0.000 2.083 22 L HA -0.113 4.231 4.340 0.006 0.000 0.209 22 L C 2.744 179.442 176.870 -0.288 0.000 1.083 22 L CA 2.447 57.204 54.840 -0.138 0.000 0.752 22 L CB -0.861 41.189 42.059 -0.015 0.000 0.899 22 L HN 0.681 nan 8.230 nan 0.000 0.433 23 T N -5.836 108.404 114.554 -0.522 0.000 2.990 23 T HA 0.107 4.461 4.350 0.006 0.000 0.250 23 T C 1.581 175.963 174.700 -0.529 0.000 1.041 23 T CA 0.039 61.656 62.100 -0.806 0.000 1.010 23 T CB 0.233 68.353 68.868 -1.246 0.000 1.003 23 T HN 0.213 nan 8.240 nan 0.000 0.499 24 K N 0.331 120.532 120.400 -0.333 0.000 2.436 24 K HA 0.227 4.551 4.320 0.006 0.000 0.198 24 K C 0.816 177.346 176.600 -0.116 0.000 1.174 24 K CA 0.413 56.590 56.287 -0.185 0.000 0.951 24 K CB 0.630 33.057 32.500 -0.123 0.000 1.040 24 K HN 0.128 nan 8.250 nan 0.000 0.536 25 D N 0.498 120.838 120.400 -0.099 0.000 2.380 25 D HA -0.056 4.587 4.640 0.006 0.000 0.212 25 D C 1.783 178.011 176.300 -0.121 0.000 1.021 25 D CA 0.795 54.752 54.000 -0.072 0.000 0.884 25 D CB 0.051 40.865 40.800 0.023 0.000 1.001 25 D HN 0.025 nan 8.370 nan 0.000 0.506 26 S N 1.140 116.760 115.700 -0.134 0.000 2.400 26 S HA -0.254 4.219 4.470 0.006 0.000 0.234 26 S C 1.548 176.101 174.600 -0.079 0.000 1.049 26 S CA 1.419 59.539 58.200 -0.134 0.000 1.039 26 S CB -0.322 62.865 63.200 -0.021 0.000 0.856 26 S HN 0.010 nan 8.310 nan 0.000 0.465 27 D N 2.102 122.462 120.400 -0.067 0.000 2.084 27 D HA -0.061 4.582 4.640 0.006 0.000 0.194 27 D C 2.189 178.445 176.300 -0.073 0.000 0.990 27 D CA 2.096 56.065 54.000 -0.051 0.000 0.826 27 D CB -0.867 39.899 40.800 -0.057 0.000 0.971 27 D HN 0.763 nan 8.370 nan 0.000 0.453 28 T N -1.539 112.959 114.554 -0.094 0.000 3.284 28 T HA 0.106 4.459 4.350 0.006 0.000 0.252 28 T C 1.755 176.361 174.700 -0.157 0.000 1.144 28 T CA 0.090 62.129 62.100 -0.102 0.000 1.021 28 T CB -0.363 68.453 68.868 -0.086 0.000 0.984 28 T HN 0.135 nan 8.240 nan 0.000 0.545 29 I N 0.103 120.549 120.570 -0.206 0.000 3.854 29 I HA 0.225 4.399 4.170 0.006 0.000 0.312 29 I C 2.788 178.774 176.117 -0.217 0.000 1.273 29 I CA 0.225 61.334 61.300 -0.318 0.000 1.298 29 I CB -0.268 37.447 38.000 -0.473 0.000 1.071 29 I HN 0.310 nan 8.210 nan 0.000 0.428 30 A N 2.009 124.750 122.820 -0.133 0.000 1.909 30 A HA -0.365 3.958 4.320 0.006 0.000 0.221 30 A C 2.238 179.777 177.584 -0.074 0.000 1.223 30 A CA 2.776 54.765 52.037 -0.080 0.000 0.658 30 A CB -0.995 17.979 19.000 -0.042 0.000 0.831 30 A HN 0.665 nan 8.150 nan 0.000 0.462 31 Q N 0.080 119.838 119.800 -0.070 0.000 2.135 31 Q HA -0.188 4.156 4.340 0.006 0.000 0.204 31 Q C 0.733 176.708 176.000 -0.042 0.000 0.981 31 Q CA 1.710 57.485 55.803 -0.048 0.000 0.856 31 Q CB -0.466 28.247 28.738 -0.042 0.000 0.902 31 Q HN 0.771 nan 8.270 nan 0.000 0.425 32 K N 0.252 120.610 120.400 -0.070 0.000 3.082 32 K HA 0.633 4.956 4.320 0.006 0.000 0.203 32 K C -0.712 175.871 176.600 -0.029 0.000 1.177 32 K CA 0.162 56.437 56.287 -0.019 0.000 1.041 32 K CB 0.598 33.130 32.500 0.052 0.000 1.312 32 K HN 0.222 nan 8.250 nan 0.000 0.526 33 I N -0.238 120.306 120.570 -0.043 0.000 2.750 33 I HA 0.182 4.355 4.170 0.006 0.000 0.283 33 I C -1.638 174.453 176.117 -0.043 0.000 1.464 33 I CA -1.109 60.160 61.300 -0.052 0.000 1.093 33 I CB 1.388 39.306 38.000 -0.135 0.000 1.417 33 I HN 0.162 nan 8.210 nan 0.000 0.424 34 D N 3.632 124.017 120.400 -0.024 0.000 2.390 34 D HA 0.703 5.347 4.640 0.006 0.000 0.249 34 D C 0.543 176.832 176.300 -0.019 0.000 1.144 34 D CA 1.643 55.633 54.000 -0.016 0.000 0.880 34 D CB 1.938 42.734 40.800 -0.007 0.000 1.182 34 D HN 1.473 nan 8.370 nan 0.000 0.451 35 G N 2.140 110.936 108.800 -0.006 0.000 2.355 35 G HA2 0.224 4.187 3.960 0.006 0.000 0.296 35 G HA3 0.224 4.187 3.960 0.006 0.000 0.296 35 G C -2.255 172.659 174.900 0.023 0.000 1.507 35 G CA -0.810 44.295 45.100 0.008 0.000 0.823 35 G HN 0.161 nan 8.290 nan 0.000 0.569 36 P HA 0.064 nan 4.420 nan 0.000 0.219 36 P C 0.934 178.264 177.300 0.050 0.000 1.146 36 P CA 0.352 63.477 63.100 0.042 0.000 0.808 36 P CB 0.189 31.918 31.700 0.048 0.000 0.779 37 I N 1.491 122.099 120.570 0.065 0.000 2.691 37 I HA -0.064 4.109 4.170 0.006 0.000 0.288 37 I C 1.699 177.844 176.117 0.046 0.000 1.143 37 I CA 0.696 62.041 61.300 0.074 0.000 1.364 37 I CB -0.154 37.921 38.000 0.125 0.000 1.435 37 I HN 0.209 nan 8.210 nan 0.000 0.551 38 Q N 5.734 125.558 119.800 0.040 0.000 1.984 38 Q HA -0.070 4.274 4.340 0.006 0.000 0.196 38 Q C 0.508 176.518 176.000 0.015 0.000 0.975 38 Q CA 1.202 57.019 55.803 0.025 0.000 0.827 38 Q CB 0.521 29.275 28.738 0.026 0.000 0.894 38 Q HN 0.771 nan 8.270 nan 0.000 0.438 39 S N -1.075 114.636 115.700 0.018 0.000 2.595 39 S HA 0.645 5.118 4.470 0.006 0.000 0.281 39 S C -0.751 173.853 174.600 0.006 0.000 1.117 39 S CA -0.969 57.234 58.200 0.004 0.000 0.873 39 S CB 1.566 64.761 63.200 -0.008 0.000 1.108 39 S HN 0.259 nan 8.310 nan 0.000 0.477 40 I N 1.498 122.065 120.570 -0.006 0.000 2.411 40 I HA 0.416 4.589 4.170 0.006 0.000 0.284 40 I C -0.219 175.883 176.117 -0.024 0.000 1.012 40 I CA -0.262 61.031 61.300 -0.011 0.000 1.119 40 I CB 1.649 39.644 38.000 -0.009 0.000 1.261 40 I HN 0.776 nan 8.210 nan 0.000 0.448 41 E N 7.304 127.486 120.200 -0.031 0.000 2.175 41 E HA 0.413 4.767 4.350 0.006 0.000 0.278 41 E C -1.098 175.482 176.600 -0.033 0.000 0.969 41 E CA -0.707 55.670 56.400 -0.039 0.000 0.796 41 E CB 1.358 31.023 29.700 -0.059 0.000 1.104 41 E HN 0.578 nan 8.360 nan 0.000 0.395 42 L N 6.025 127.230 121.223 -0.029 0.000 2.334 42 L HA 0.123 4.467 4.340 0.006 0.000 0.286 42 L C 1.240 178.096 176.870 -0.023 0.000 1.108 42 L CA -0.495 54.332 54.840 -0.021 0.000 0.875 42 L CB 0.762 42.810 42.059 -0.017 0.000 1.246 42 L HN 0.602 nan 8.230 nan 0.000 0.439 43 V N 1.655 121.555 119.914 -0.024 0.000 2.261 43 V HA -0.162 3.961 4.120 0.006 0.000 0.246 43 V C 0.807 176.891 176.094 -0.016 0.000 1.047 43 V CA 1.615 63.899 62.300 -0.026 0.000 1.015 43 V CB -0.273 31.535 31.823 -0.025 0.000 0.642 43 V HN 0.726 nan 8.190 nan 0.000 0.446 44 E N -2.243 117.952 120.200 -0.008 0.000 2.343 44 E HA 0.539 4.892 4.350 0.006 0.000 0.278 44 E C -0.301 176.300 176.600 0.002 0.000 0.910 44 E CA 0.425 56.823 56.400 -0.003 0.000 0.757 44 E CB 1.831 31.531 29.700 -0.000 0.000 1.218 44 E HN 0.542 nan 8.360 nan 0.000 0.435 45 G N 2.559 111.361 108.800 0.003 0.000 2.707 45 G HA2 -0.170 3.794 3.960 0.006 0.000 0.686 45 G HA3 -0.170 3.794 3.960 0.006 0.000 0.686 45 G C -0.138 174.766 174.900 0.006 0.000 1.315 45 G CA -0.075 45.029 45.100 0.008 0.000 0.832 45 G HN 0.756 nan 8.290 nan 0.000 0.573 46 N N -0.579 118.127 118.700 0.010 0.000 2.171 46 N HA 0.486 5.230 4.740 0.006 0.000 0.212 46 N C 1.465 176.982 175.510 0.012 0.000 1.184 46 N CA 1.190 54.244 53.050 0.007 0.000 0.888 46 N CB 1.257 39.748 38.487 0.007 0.000 1.038 46 N HN 2.150 nan 8.380 nan 0.000 0.517 47 G N -1.404 107.411 108.800 0.025 0.000 2.901 47 G HA2 -0.053 3.910 3.960 0.006 0.000 0.194 47 G HA3 -0.053 3.910 3.960 0.006 0.000 0.194 47 G C 0.463 175.409 174.900 0.077 0.000 1.020 47 G CA -0.301 44.825 45.100 0.044 0.000 0.787 47 G HN 0.605 nan 8.290 nan 0.000 0.477 48 G N 0.136 108.971 108.800 0.059 0.000 2.683 48 G HA2 0.481 4.444 3.960 0.006 0.000 0.260 48 G HA3 0.481 4.444 3.960 0.006 0.000 0.260 48 G C 0.584 175.517 174.900 0.055 0.000 1.238 48 G CA 0.364 45.503 45.100 0.065 0.000 0.934 48 G HN 0.938 nan 8.290 nan 0.000 0.534 49 V N 0.768 120.709 119.914 0.045 0.000 2.617 49 V HA 0.370 4.494 4.120 0.006 0.000 0.304 49 V C 1.633 177.738 176.094 0.019 0.000 1.040 49 V CA 2.127 64.441 62.300 0.023 0.000 1.149 49 V CB 0.363 32.197 31.823 0.017 0.000 0.914 49 V HN 1.841 nan 8.190 nan 0.000 0.487 50 G N 3.637 112.445 108.800 0.013 0.000 2.213 50 G HA2 -0.219 3.744 3.960 0.006 0.000 0.226 50 G HA3 -0.219 3.744 3.960 0.006 0.000 0.226 50 G C 0.354 175.264 174.900 0.017 0.000 0.992 50 G CA 0.004 45.112 45.100 0.013 0.000 0.632 50 G HN 0.748 nan 8.290 nan 0.000 0.511 51 T N 2.566 117.134 114.554 0.023 0.000 2.940 51 T HA 0.455 4.808 4.350 0.006 0.000 0.309 51 T C 0.392 175.105 174.700 0.022 0.000 1.056 51 T CA 0.465 62.578 62.100 0.022 0.000 1.137 51 T CB 0.995 69.880 68.868 0.029 0.000 0.976 51 T HN 0.226 nan 8.240 nan 0.000 0.547 52 I N 3.832 124.412 120.570 0.016 0.000 2.362 52 I HA 0.377 4.551 4.170 0.006 0.000 0.289 52 I C 0.294 176.417 176.117 0.010 0.000 0.994 52 I CA -0.650 60.661 61.300 0.018 0.000 1.158 52 I CB 1.377 39.387 38.000 0.016 0.000 1.315 52 I HN 0.544 nan 8.210 nan 0.000 0.451 53 K N 5.100 125.507 120.400 0.013 0.000 2.259 53 K HA 0.491 4.815 4.320 0.006 0.000 0.252 53 K C -0.460 176.149 176.600 0.014 0.000 0.936 53 K CA -0.914 55.372 56.287 -0.001 0.000 0.810 53 K CB 2.757 35.244 32.500 -0.021 0.000 1.143 53 K HN 0.353 nan 8.250 nan 0.000 0.427 54 K N 3.733 124.130 120.400 -0.004 0.000 2.293 54 K HA 0.287 4.611 4.320 0.006 0.000 0.267 54 K C -0.855 175.758 176.600 0.021 0.000 1.010 54 K CA -0.574 55.716 56.287 0.006 0.000 0.875 54 K CB 0.641 33.073 32.500 -0.114 0.000 1.106 54 K HN 0.448 nan 8.250 nan 0.000 0.450 55 I N 4.403 125.026 120.570 0.088 0.000 2.328 55 I HA 0.178 4.352 4.170 0.006 0.000 0.287 55 I C -0.110 176.086 176.117 0.131 0.000 1.012 55 I CA -0.491 60.850 61.300 0.069 0.000 1.195 55 I CB 0.979 38.992 38.000 0.022 0.000 1.350 55 I HN 0.564 nan 8.210 nan 0.000 0.464 56 T N 5.577 120.189 114.554 0.097 0.000 2.837 56 T HA 0.744 5.098 4.350 0.006 0.000 0.285 56 T C 0.142 174.895 174.700 0.089 0.000 0.984 56 T CA -0.477 61.697 62.100 0.123 0.000 1.049 56 T CB 1.825 70.739 68.868 0.076 0.000 0.947 56 T HN 0.729 nan 8.240 nan 0.000 0.472 57 A N 3.303 126.179 122.820 0.093 0.000 2.393 57 A HA 0.753 5.076 4.320 0.006 0.000 0.306 57 A C -0.759 176.861 177.584 0.059 0.000 1.050 57 A CA -0.964 51.114 52.037 0.068 0.000 0.724 57 A CB 1.038 20.076 19.000 0.064 0.000 1.248 57 A HN 0.720 nan 8.150 nan 0.000 0.424 58 N N 1.099 119.826 118.700 0.046 0.000 2.417 58 N HA 0.517 5.261 4.740 0.006 0.000 0.274 58 N C -0.086 175.443 175.510 0.032 0.000 0.987 58 N CA 0.332 53.405 53.050 0.038 0.000 0.912 58 N CB 1.722 40.228 38.487 0.032 0.000 1.177 58 N HN 0.803 nan 8.380 nan 0.000 0.490 59 E N 1.152 121.369 120.200 0.029 0.000 2.698 59 E HA 0.541 4.895 4.350 0.006 0.000 0.242 59 E C 0.977 177.589 176.600 0.020 0.000 1.243 59 E CA -0.312 56.103 56.400 0.024 0.000 1.483 59 E CB -0.564 29.149 29.700 0.023 0.000 1.495 59 E HN 0.856 nan 8.360 nan 0.000 0.440 60 G N 0.793 109.604 108.800 0.019 0.000 2.754 60 G HA2 -0.315 3.648 3.960 0.006 0.000 0.241 60 G HA3 -0.315 3.648 3.960 0.006 0.000 0.241 60 G C 1.012 175.922 174.900 0.016 0.000 1.281 60 G CA 0.303 45.412 45.100 0.016 0.000 0.971 60 G HN 0.513 nan 8.290 nan 0.000 0.569 61 D N 1.916 122.325 120.400 0.014 0.000 2.312 61 D HA 0.345 4.988 4.640 0.006 0.000 0.211 61 D C 1.574 177.884 176.300 0.017 0.000 0.964 61 D CA 2.539 56.548 54.000 0.014 0.000 0.877 61 D CB -0.252 40.555 40.800 0.012 0.000 0.924 61 D HN 0.917 nan 8.370 nan 0.000 0.515 62 K N -1.187 119.224 120.400 0.019 0.000 2.245 62 K HA 0.711 5.034 4.320 0.006 0.000 0.234 62 K C 0.075 176.693 176.600 0.031 0.000 1.021 62 K CA -0.453 55.848 56.287 0.023 0.000 0.898 62 K CB 1.164 33.675 32.500 0.019 0.000 1.163 62 K HN 0.039 nan 8.250 nan 0.000 0.459 63 T N -1.063 113.515 114.554 0.039 0.000 2.821 63 T HA 0.699 5.052 4.350 0.006 0.000 0.306 63 T C -1.348 173.391 174.700 0.065 0.000 1.313 63 T CA 0.393 62.526 62.100 0.056 0.000 1.012 63 T CB 1.141 70.049 68.868 0.067 0.000 1.298 63 T HN 1.720 nan 8.240 nan 0.000 0.502 64 S N 1.179 116.931 115.700 0.088 0.000 2.636 64 S HA 0.883 5.357 4.470 0.006 0.000 0.268 64 S C -1.673 173.021 174.600 0.156 0.000 1.159 64 S CA -0.885 57.354 58.200 0.065 0.000 0.815 64 S CB 1.364 64.546 63.200 -0.030 0.000 1.130 64 S HN 1.410 nan 8.310 nan 0.000 0.471 65 F N -0.807 119.150 119.950 0.012 0.000 2.686 65 F HA 0.878 5.415 4.527 0.017 0.000 0.311 65 F C -1.357 174.450 175.800 0.011 0.000 1.128 65 F CA -1.029 56.976 58.000 0.008 0.000 0.946 65 F CB 1.125 40.128 39.000 0.005 0.000 1.336 65 F HN 0.830 nan 8.300 nan 0.000 0.457 66 V N 0.193 120.224 119.914 0.194 0.000 2.876 66 V HA 0.714 4.838 4.120 0.006 0.000 0.312 66 V C -1.253 174.987 176.094 0.244 0.000 1.085 66 V CA -1.128 61.232 62.300 0.100 0.000 0.945 66 V CB 1.717 33.569 31.823 0.048 0.000 1.017 66 V HN 0.973 nan 8.190 nan 0.000 0.428 67 L N 3.096 124.436 121.223 0.196 0.000 2.265 67 L HA 0.576 4.919 4.340 0.006 0.000 0.289 67 L C 0.075 177.009 176.870 0.107 0.000 1.033 67 L CA -0.059 54.882 54.840 0.168 0.000 0.814 67 L CB 1.440 43.601 42.059 0.171 0.000 1.203 67 L HN 0.804 nan 8.230 nan 0.000 0.423 68 Q N 3.521 123.372 119.800 0.085 0.000 2.226 68 Q HA 0.421 4.765 4.340 0.006 0.000 0.256 68 Q C -0.888 175.161 176.000 0.081 0.000 0.962 68 Q CA -0.683 55.176 55.803 0.094 0.000 0.887 68 Q CB 2.131 30.898 28.738 0.047 0.000 1.282 68 Q HN 0.383 nan 8.270 nan 0.000 0.449 69 K N 2.076 122.542 120.400 0.110 0.000 2.507 69 K HA 0.344 4.668 4.320 0.006 0.000 0.252 69 K C -1.568 175.086 176.600 0.090 0.000 0.943 69 K CA -0.620 55.711 56.287 0.074 0.000 0.808 69 K CB 1.531 34.059 32.500 0.046 0.000 1.142 69 K HN 0.418 nan 8.250 nan 0.000 0.426 70 V N 5.199 125.142 119.914 0.048 0.000 2.405 70 V HA 0.017 4.141 4.120 0.006 0.000 0.264 70 V C 0.442 176.515 176.094 -0.035 0.000 1.048 70 V CA -0.022 62.275 62.300 -0.005 0.000 0.966 70 V CB 0.885 32.711 31.823 0.006 0.000 1.015 70 V HN 0.864 nan 8.190 nan 0.000 0.477 71 D N 3.464 123.825 120.400 -0.064 0.000 2.201 71 D HA 0.274 4.917 4.640 0.006 0.000 0.209 71 D C 0.736 176.999 176.300 -0.062 0.000 0.961 71 D CA 1.244 55.211 54.000 -0.054 0.000 0.861 71 D CB 0.660 41.428 40.800 -0.052 0.000 0.997 71 D HN 0.665 nan 8.370 nan 0.000 0.486 72 A N -0.035 122.720 122.820 -0.107 0.000 2.589 72 A HA 0.651 4.975 4.320 0.006 0.000 0.296 72 A C -1.563 175.986 177.584 -0.058 0.000 1.062 72 A CA -0.583 51.421 52.037 -0.055 0.000 0.686 72 A CB 1.262 20.249 19.000 -0.023 0.000 1.282 72 A HN 0.023 nan 8.150 nan 0.000 0.404 73 I N 1.327 121.922 120.570 0.042 0.000 2.569 73 I HA 0.434 4.608 4.170 0.006 0.000 0.290 73 I C -1.454 174.756 176.117 0.154 0.000 1.088 73 I CA -0.366 61.029 61.300 0.158 0.000 1.047 73 I CB 2.508 40.639 38.000 0.219 0.000 1.237 73 I HN 0.658 nan 8.210 nan 0.000 0.421 74 D N 5.332 125.846 120.400 0.191 0.000 2.405 74 D HA 0.193 4.836 4.640 0.006 0.000 0.264 74 D C 0.693 177.042 176.300 0.081 0.000 1.240 74 D CA -0.250 53.816 54.000 0.110 0.000 0.893 74 D CB 0.869 41.705 40.800 0.061 0.000 1.198 74 D HN 0.524 nan 8.370 nan 0.000 0.514 75 E N 1.302 121.580 120.200 0.130 0.000 2.049 75 E HA -0.242 4.111 4.350 0.006 0.000 0.198 75 E C 1.890 178.435 176.600 -0.091 0.000 1.007 75 E CA 1.514 57.968 56.400 0.089 0.000 0.809 75 E CB 0.138 29.944 29.700 0.177 0.000 0.749 75 E HN 0.566 nan 8.360 nan 0.000 0.450 76 A N 1.132 123.934 122.820 -0.029 0.000 1.903 76 A HA -0.312 4.012 4.320 0.006 0.000 0.219 76 A C 2.084 179.614 177.584 -0.089 0.000 1.191 76 A CA 2.413 54.424 52.037 -0.042 0.000 0.638 76 A CB -1.504 17.490 19.000 -0.011 0.000 0.823 76 A HN 0.443 nan 8.150 nan 0.000 0.451 77 N N -0.800 117.842 118.700 -0.096 0.000 2.314 77 N HA 0.452 5.196 4.740 0.006 0.000 0.200 77 N C 0.663 176.054 175.510 -0.198 0.000 1.135 77 N CA 0.462 53.451 53.050 -0.101 0.000 0.835 77 N CB -0.779 37.682 38.487 -0.044 0.000 0.989 77 N HN 0.707 nan 8.380 nan 0.000 0.478 78 L N -1.656 119.303 121.223 -0.439 0.000 3.678 78 L HA -0.157 4.186 4.340 0.006 0.000 0.425 78 L C 0.777 177.372 176.870 -0.457 0.000 1.240 78 L CA 0.161 54.396 54.840 -1.009 0.000 0.876 78 L CB -2.234 39.467 42.059 -0.597 0.000 1.766 78 L HN 0.473 nan 8.230 nan 0.000 0.917 79 G N -0.655 108.081 108.800 -0.107 0.000 2.388 79 G HA2 0.557 4.521 3.960 0.006 0.000 0.330 79 G HA3 0.557 4.521 3.960 0.006 0.000 0.330 79 G C -1.695 173.492 174.900 0.478 0.000 1.142 79 G CA -0.347 44.874 45.100 0.202 0.000 0.908 79 G HN 0.141 nan 8.290 nan 0.000 0.473 80 Y N 1.338 121.821 120.300 0.305 0.000 2.323 80 Y HA 0.371 4.924 4.550 0.006 0.000 0.322 80 Y C -1.480 174.577 175.900 0.262 0.000 1.133 80 Y CA -1.040 57.232 58.100 0.287 0.000 1.093 80 Y CB 1.923 40.554 38.460 0.285 0.000 1.203 80 Y HN 0.475 nan 8.280 nan 0.000 0.427 81 D N 6.005 126.265 120.400 -0.233 0.000 2.498 81 D HA 0.417 5.060 4.640 0.006 0.000 0.247 81 D C -1.171 175.009 176.300 -0.201 0.000 1.070 81 D CA 0.055 53.972 54.000 -0.137 0.000 0.842 81 D CB 2.136 42.892 40.800 -0.073 0.000 1.361 81 D HN 0.520 nan 8.370 nan 0.000 0.484 82 Y N -1.574 118.634 120.300 -0.153 0.000 2.705 82 Y HA 0.702 5.254 4.550 0.004 0.000 0.332 82 Y C -1.142 174.806 175.900 0.079 0.000 1.221 82 Y CA -1.142 56.895 58.100 -0.104 0.000 1.059 82 Y CB 1.052 39.436 38.460 -0.127 0.000 1.298 82 Y HN 0.285 nan 8.280 nan 0.000 0.459 83 S N 0.375 116.141 115.700 0.111 0.000 2.550 83 S HA 0.695 5.168 4.470 0.006 0.000 0.270 83 S C -1.593 173.107 174.600 0.168 0.000 1.145 83 S CA -0.902 57.348 58.200 0.084 0.000 0.852 83 S CB 1.518 64.696 63.200 -0.037 0.000 1.119 83 S HN 0.779 nan 8.310 nan 0.000 0.465 84 I N 2.684 123.353 120.570 0.165 0.000 2.312 84 I HA 0.237 4.411 4.170 0.006 0.000 0.291 84 I C 0.957 177.100 176.117 0.043 0.000 1.031 84 I CA -0.666 60.711 61.300 0.128 0.000 1.293 84 I CB 1.644 39.737 38.000 0.156 0.000 1.403 84 I HN 0.735 nan 8.210 nan 0.000 0.484 85 V N 2.778 122.714 119.914 0.037 0.000 3.621 85 V HA 0.660 4.784 4.120 0.006 0.000 0.285 85 V C 0.607 176.708 176.094 0.012 0.000 1.346 85 V CA 0.515 62.818 62.300 0.006 0.000 1.104 85 V CB -0.323 31.503 31.823 0.006 0.000 0.913 85 V HN 0.884 nan 8.190 nan 0.000 0.432 86 G N -1.595 107.219 108.800 0.023 0.000 2.335 86 G HA2 0.601 4.564 3.960 0.006 0.000 0.291 86 G HA3 0.601 4.564 3.960 0.006 0.000 0.291 86 G C -0.179 174.706 174.900 -0.025 0.000 1.261 86 G CA 0.011 45.115 45.100 0.008 0.000 0.871 86 G HN 1.771 nan 8.290 nan 0.000 0.491 87 G N -2.272 106.466 108.800 -0.103 0.000 2.674 87 G HA2 0.404 4.368 3.960 0.006 0.000 0.686 87 G HA3 0.404 4.368 3.960 0.006 0.000 0.686 87 G C 0.904 175.454 174.900 -0.583 0.000 1.195 87 G CA 0.643 45.471 45.100 -0.453 0.000 0.776 87 G HN 2.270 nan 8.290 nan 0.000 0.654 88 T N -1.332 112.626 114.554 -0.993 0.000 2.869 88 T HA 0.012 4.366 4.350 0.006 0.000 0.270 88 T C 2.364 176.866 174.700 -0.329 0.000 1.082 88 T CA 2.140 63.925 62.100 -0.525 0.000 1.123 88 T CB -0.126 68.469 68.868 -0.455 0.000 0.856 88 T HN 1.896 nan 8.240 nan 0.000 0.499 89 G N 0.375 108.965 108.800 -0.350 0.000 2.813 89 G HA2 0.296 4.260 3.960 0.006 0.000 0.209 89 G HA3 0.296 4.260 3.960 0.006 0.000 0.209 89 G C 0.313 175.159 174.900 -0.090 0.000 1.150 89 G CA -0.342 44.664 45.100 -0.157 0.000 0.785 89 G HN 0.543 nan 8.290 nan 0.000 0.535 90 L N 1.931 123.091 121.223 -0.105 0.000 2.278 90 L HA 0.478 4.821 4.340 0.006 0.000 0.287 90 L C -2.153 174.698 176.870 -0.032 0.000 1.072 90 L CA -2.325 52.489 54.840 -0.043 0.000 0.819 90 L CB 0.937 42.973 42.059 -0.039 0.000 1.176 90 L HN -0.191 nan 8.230 nan 0.000 0.435 91 P HA -0.018 nan 4.420 nan 0.000 0.264 91 P C 0.310 177.609 177.300 -0.002 0.000 1.179 91 P CA 0.044 63.143 63.100 -0.002 0.000 0.763 91 P CB 0.520 32.229 31.700 0.015 0.000 0.806 92 E N 1.310 121.504 120.200 -0.010 0.000 2.219 92 E HA -0.170 4.183 4.350 0.006 0.000 0.198 92 E C 1.669 178.273 176.600 0.007 0.000 0.998 92 E CA 1.853 58.249 56.400 -0.006 0.000 0.818 92 E CB -0.474 29.221 29.700 -0.009 0.000 0.741 92 E HN 0.568 nan 8.360 nan 0.000 0.477 93 S N -0.270 115.435 115.700 0.008 0.000 2.515 93 S HA -0.010 4.463 4.470 0.006 0.000 0.231 93 S C 1.110 175.736 174.600 0.042 0.000 0.987 93 S CA 0.173 58.382 58.200 0.014 0.000 0.936 93 S CB -0.116 63.079 63.200 -0.009 0.000 0.766 93 S HN 0.036 nan 8.310 nan 0.000 0.528 94 L N 0.940 122.195 121.223 0.053 0.000 2.325 94 L HA 0.559 4.903 4.340 0.006 0.000 0.278 94 L C 1.242 178.151 176.870 0.065 0.000 1.023 94 L CA -0.546 54.346 54.840 0.088 0.000 0.811 94 L CB 1.695 43.819 42.059 0.110 0.000 1.249 94 L HN 0.021 nan 8.230 nan 0.000 0.431 95 E N 2.011 122.262 120.200 0.084 0.000 2.216 95 E HA 0.111 4.465 4.350 0.006 0.000 0.192 95 E C -0.070 176.532 176.600 0.003 0.000 0.973 95 E CA 0.838 57.266 56.400 0.047 0.000 0.851 95 E CB 0.604 30.344 29.700 0.067 0.000 0.804 95 E HN 0.483 nan 8.360 nan 0.000 0.477 96 K N -0.891 119.512 120.400 0.005 0.000 2.625 96 K HA 0.373 4.697 4.320 0.006 0.000 0.284 96 K C -2.234 174.324 176.600 -0.071 0.000 0.984 96 K CA -0.841 55.396 56.287 -0.083 0.000 0.865 96 K CB 0.893 33.244 32.500 -0.249 0.000 1.468 96 K HN 0.028 nan 8.250 nan 0.000 0.407 97 L N 2.126 123.267 121.223 -0.137 0.000 2.457 97 L HA 0.476 4.820 4.340 0.006 0.000 0.266 97 L C -1.529 175.117 176.870 -0.374 0.000 0.979 97 L CA 0.085 54.734 54.840 -0.318 0.000 0.857 97 L CB 1.719 43.551 42.059 -0.378 0.000 1.213 97 L HN 0.560 nan 8.230 nan 0.000 0.418 98 S N 4.329 119.782 115.700 -0.412 0.000 2.578 98 S HA 0.742 5.215 4.470 0.006 0.000 0.283 98 S C -0.861 173.364 174.600 -0.625 0.000 1.195 98 S CA -0.134 57.856 58.200 -0.350 0.000 1.050 98 S CB 0.718 63.816 63.200 -0.170 0.000 1.012 98 S HN 0.376 nan 8.310 nan 0.000 0.511 99 F N 1.276 120.944 119.950 -0.470 0.000 2.507 99 F HA 0.389 4.918 4.527 0.003 0.000 0.325 99 F C 0.443 176.056 175.800 -0.312 0.000 1.116 99 F CA -0.690 57.033 58.000 -0.463 0.000 0.930 99 F CB 1.547 40.048 39.000 -0.833 0.000 1.146 99 F HN 0.460 nan 8.300 nan 0.000 0.447 100 E N 2.093 122.303 120.200 0.017 0.000 2.186 100 E HA 0.357 4.710 4.350 0.006 0.000 0.255 100 E C -0.675 176.000 176.600 0.124 0.000 0.881 100 E CA -0.622 55.806 56.400 0.048 0.000 0.752 100 E CB 1.883 31.593 29.700 0.017 0.000 1.176 100 E HN 0.639 nan 8.360 nan 0.000 0.421 101 T N -0.378 114.295 114.554 0.198 0.000 2.918 101 T HA 0.861 5.214 4.350 0.006 0.000 0.286 101 T C -0.234 174.610 174.700 0.241 0.000 1.026 101 T CA -0.663 61.586 62.100 0.247 0.000 1.031 101 T CB 1.800 70.884 68.868 0.360 0.000 1.046 101 T HN 0.392 nan 8.240 nan 0.000 0.479 102 K N 0.757 121.280 120.400 0.204 0.000 2.568 102 K HA 0.708 5.032 4.320 0.006 0.000 0.273 102 K C -1.415 175.278 176.600 0.155 0.000 0.951 102 K CA -0.766 55.621 56.287 0.166 0.000 0.854 102 K CB 1.720 34.278 32.500 0.097 0.000 1.424 102 K HN 0.885 nan 8.250 nan 0.000 0.427 103 V N 2.176 122.172 119.914 0.136 0.000 2.409 103 V HA 0.729 4.853 4.120 0.006 0.000 0.291 103 V C 0.171 176.304 176.094 0.065 0.000 1.020 103 V CA -0.652 61.727 62.300 0.131 0.000 0.848 103 V CB 1.046 32.991 31.823 0.203 0.000 0.990 103 V HN 1.071 nan 8.190 nan 0.000 0.430 104 V N 2.140 122.089 119.914 0.058 0.000 2.919 104 V HA 0.997 5.121 4.120 0.006 0.000 0.316 104 V C 0.384 176.503 176.094 0.042 0.000 1.077 104 V CA -0.957 61.365 62.300 0.037 0.000 0.977 104 V CB 1.764 33.605 31.823 0.030 0.000 1.039 104 V HN 1.007 nan 8.190 nan 0.000 0.441 105 A N 1.882 124.720 122.820 0.031 0.000 2.425 105 A HA 0.708 5.031 4.320 0.006 0.000 0.249 105 A C 0.837 178.440 177.584 0.032 0.000 1.084 105 A CA 0.382 52.439 52.037 0.033 0.000 0.781 105 A CB -0.114 18.901 19.000 0.025 0.000 1.019 105 A HN 1.858 nan 8.150 nan 0.000 0.490 106 G N -0.422 108.399 108.800 0.035 0.000 2.588 106 G HA2 0.467 4.431 3.960 0.006 0.000 0.278 106 G HA3 0.467 4.431 3.960 0.006 0.000 0.278 106 G C 1.041 175.956 174.900 0.025 0.000 1.307 106 G CA 0.293 45.412 45.100 0.032 0.000 1.016 106 G HN 1.239 nan 8.290 nan 0.000 0.503 107 S N -1.834 113.880 115.700 0.023 0.000 2.503 107 S HA 0.391 4.865 4.470 0.006 0.000 0.217 107 S C 1.378 175.989 174.600 0.018 0.000 0.999 107 S CA 0.972 59.183 58.200 0.019 0.000 0.914 107 S CB 0.309 63.519 63.200 0.017 0.000 0.782 107 S HN 1.260 nan 8.310 nan 0.000 0.520 108 G N -0.585 108.227 108.800 0.020 0.000 4.904 108 G HA2 0.518 4.482 3.960 0.006 0.000 0.265 108 G HA3 0.518 4.482 3.960 0.006 0.000 0.265 108 G C 0.748 175.661 174.900 0.020 0.000 1.227 108 G CA 0.082 45.193 45.100 0.019 0.000 0.926 108 G HN 1.286 nan 8.290 nan 0.000 0.581 109 G N -0.807 108.006 108.800 0.022 0.000 2.279 109 G HA2 -0.029 3.934 3.960 0.006 0.000 0.223 109 G HA3 -0.029 3.934 3.960 0.006 0.000 0.223 109 G C 0.903 175.820 174.900 0.028 0.000 1.015 109 G CA 0.427 45.540 45.100 0.023 0.000 0.621 109 G HN 1.300 nan 8.290 nan 0.000 0.506 110 G N -0.152 108.667 108.800 0.033 0.000 3.075 110 G HA2 0.820 4.784 3.960 0.006 0.000 0.156 110 G HA3 0.820 4.784 3.960 0.006 0.000 0.156 110 G C 0.305 175.236 174.900 0.051 0.000 1.403 110 G CA 1.081 46.206 45.100 0.042 0.000 1.033 110 G HN 1.808 nan 8.290 nan 0.000 0.589 111 S N -1.879 113.861 115.700 0.067 0.000 2.705 111 S HA 0.738 5.211 4.470 0.006 0.000 0.280 111 S C -1.248 173.400 174.600 0.079 0.000 1.174 111 S CA -0.776 57.469 58.200 0.075 0.000 0.823 111 S CB 1.696 64.954 63.200 0.096 0.000 1.162 111 S HN 0.519 nan 8.310 nan 0.000 0.487 112 I N 1.412 122.024 120.570 0.070 0.000 2.478 112 I HA 0.416 4.589 4.170 0.006 0.000 0.287 112 I C -0.471 175.671 176.117 0.042 0.000 1.042 112 I CA -0.505 60.821 61.300 0.043 0.000 1.067 112 I CB 2.217 40.233 38.000 0.027 0.000 1.233 112 I HN 0.696 nan 8.210 nan 0.000 0.431 113 S N 5.319 121.009 115.700 -0.016 0.000 2.399 113 S HA 0.561 5.035 4.470 0.006 0.000 0.301 113 S C -0.067 174.503 174.600 -0.049 0.000 1.093 113 S CA -0.463 57.722 58.200 -0.025 0.000 1.077 113 S CB 0.035 63.118 63.200 -0.194 0.000 0.980 113 S HN 0.593 nan 8.310 nan 0.000 0.494 114 K N 3.432 123.851 120.400 0.032 0.000 2.185 114 K HA 0.757 5.081 4.320 0.006 0.000 0.269 114 K C -0.772 175.876 176.600 0.079 0.000 0.987 114 K CA -0.620 55.690 56.287 0.039 0.000 0.865 114 K CB 1.325 33.852 32.500 0.045 0.000 1.090 114 K HN 0.620 nan 8.250 nan 0.000 0.450 115 V N 1.148 121.110 119.914 0.080 0.000 2.876 115 V HA 0.678 4.802 4.120 0.006 0.000 0.312 115 V C -0.266 175.888 176.094 0.100 0.000 1.085 115 V CA -0.790 61.583 62.300 0.123 0.000 0.945 115 V CB 2.538 34.465 31.823 0.174 0.000 1.017 115 V HN 0.885 nan 8.190 nan 0.000 0.428 116 T N 4.789 119.391 114.554 0.080 0.000 2.906 116 T HA 0.611 4.965 4.350 0.006 0.000 0.302 116 T C -0.780 173.900 174.700 -0.034 0.000 1.002 116 T CA -0.297 61.830 62.100 0.045 0.000 0.988 116 T CB 0.820 69.703 68.868 0.025 0.000 0.972 116 T HN 0.288 nan 8.240 nan 0.000 0.447 117 L N 3.560 124.760 121.223 -0.039 0.000 2.292 117 L HA 0.495 4.839 4.340 0.006 0.000 0.284 117 L C 0.409 177.215 176.870 -0.106 0.000 1.065 117 L CA -0.190 54.477 54.840 -0.288 0.000 0.806 117 L CB 0.705 42.549 42.059 -0.358 0.000 1.175 117 L HN 0.405 nan 8.230 nan 0.000 0.431 118 K N 4.007 124.265 120.400 -0.236 0.000 2.473 118 K HA 0.424 4.748 4.320 0.006 0.000 0.246 118 K C -1.168 175.441 176.600 0.015 0.000 1.011 118 K CA -0.329 55.945 56.287 -0.022 0.000 0.984 118 K CB 0.674 33.181 32.500 0.011 0.000 1.250 118 K HN 0.177 nan 8.250 nan 0.000 0.454 119 F N 1.798 121.823 119.950 0.124 0.000 2.456 119 F HA 0.148 4.674 4.527 -0.002 0.000 0.358 119 F C 0.600 176.517 175.800 0.194 0.000 1.095 119 F CA -0.173 57.929 58.000 0.171 0.000 1.216 119 F CB 0.544 39.639 39.000 0.159 0.000 1.125 119 F HN 0.407 nan 8.300 nan 0.000 0.549 120 H N 0.132 119.341 119.070 0.232 0.000 2.685 120 H HA 0.320 4.877 4.556 0.003 0.000 0.307 120 H C 0.115 175.551 175.328 0.180 0.000 1.017 120 H CA -0.878 55.282 56.048 0.187 0.000 1.237 120 H CB 0.708 30.518 29.762 0.081 0.000 1.409 120 H HN 0.590 nan 8.280 nan 0.000 0.488 121 T N -1.134 113.606 114.554 0.310 0.000 2.847 121 T HA 0.553 4.906 4.350 0.006 0.000 0.279 121 T C 0.646 175.443 174.700 0.163 0.000 0.984 121 T CA -1.041 61.182 62.100 0.206 0.000 0.988 121 T CB 0.704 69.688 68.868 0.194 0.000 1.040 121 T HN 0.571 nan 8.240 nan 0.000 0.528 122 K N 0.542 121.008 120.400 0.109 0.000 2.292 122 K HA 0.578 4.902 4.320 0.006 0.000 0.290 122 K C 1.348 177.994 176.600 0.075 0.000 1.083 122 K CA -0.071 56.266 56.287 0.083 0.000 0.918 122 K CB -0.724 31.809 32.500 0.056 0.000 1.089 122 K HN 1.730 nan 8.250 nan 0.000 0.473 123 G N 0.979 109.822 108.800 0.073 0.000 2.565 123 G HA2 -0.323 3.641 3.960 0.006 0.000 0.295 123 G HA3 -0.323 3.641 3.960 0.006 0.000 0.295 123 G C 1.122 176.060 174.900 0.063 0.000 1.165 123 G CA 1.443 46.577 45.100 0.057 0.000 0.977 123 G HN 1.538 nan 8.290 nan 0.000 0.546 124 D N 1.079 121.511 120.400 0.054 0.000 2.342 124 D HA 0.725 5.369 4.640 0.006 0.000 0.221 124 D C 1.214 177.561 176.300 0.080 0.000 1.101 124 D CA 1.227 55.261 54.000 0.057 0.000 0.837 124 D CB -0.107 40.714 40.800 0.035 0.000 0.938 124 D HN 1.722 nan 8.370 nan 0.000 0.508 125 A N 1.954 124.824 122.820 0.084 0.000 2.548 125 A HA 0.488 4.811 4.320 0.006 0.000 0.247 125 A C -1.786 175.865 177.584 0.113 0.000 1.067 125 A CA -0.670 51.412 52.037 0.075 0.000 0.757 125 A CB 0.178 19.213 19.000 0.058 0.000 0.996 125 A HN 0.347 nan 8.150 nan 0.000 0.504 126 P HA 0.254 nan 4.420 nan 0.000 0.274 126 P C -0.737 176.480 177.300 -0.139 0.000 1.246 126 P CA -0.452 62.691 63.100 0.073 0.000 0.795 126 P CB 0.789 32.513 31.700 0.041 0.000 1.006 127 L N 1.026 121.971 121.223 -0.464 0.000 2.262 127 L HA 0.329 4.672 4.340 0.006 0.000 0.288 127 L C 0.352 176.951 176.870 -0.450 0.000 1.035 127 L CA -0.370 54.048 54.840 -0.703 0.000 0.820 127 L CB 0.308 41.426 42.059 -1.568 0.000 1.204 127 L HN 0.343 nan 8.230 nan 0.000 0.424 128 S N 2.850 118.367 115.700 -0.304 0.000 2.558 128 S HA 0.015 4.489 4.470 0.006 0.000 0.288 128 S C 0.922 175.357 174.600 -0.275 0.000 1.318 128 S CA -0.089 57.978 58.200 -0.222 0.000 1.056 128 S CB 0.402 63.511 63.200 -0.153 0.000 0.853 128 S HN 0.787 nan 8.310 nan 0.000 0.505 129 D N 3.517 123.792 120.400 -0.208 0.000 2.178 129 D HA 0.014 4.657 4.640 0.006 0.000 0.202 129 D C 2.092 178.272 176.300 -0.199 0.000 0.974 129 D CA 1.528 55.398 54.000 -0.218 0.000 0.841 129 D CB -0.576 40.141 40.800 -0.139 0.000 0.953 129 D HN 0.616 nan 8.370 nan 0.000 0.478 130 A N 0.508 123.241 122.820 -0.145 0.000 1.858 130 A HA -0.146 4.178 4.320 0.006 0.000 0.216 130 A C 2.508 180.024 177.584 -0.112 0.000 1.190 130 A CA 1.340 53.314 52.037 -0.105 0.000 0.617 130 A CB -0.897 18.059 19.000 -0.074 0.000 0.827 130 A HN 0.126 nan 8.150 nan 0.000 0.443 131 V N 0.323 120.159 119.914 -0.131 0.000 2.282 131 V HA -0.305 3.818 4.120 0.006 0.000 0.249 131 V C 2.703 178.721 176.094 -0.127 0.000 1.057 131 V CA 2.465 64.705 62.300 -0.100 0.000 1.032 131 V CB -0.851 30.905 31.823 -0.112 0.000 0.645 131 V HN 0.659 nan 8.190 nan 0.000 0.447 132 R N -0.055 120.225 120.500 -0.365 0.000 2.080 132 R HA -0.196 4.148 4.340 0.006 0.000 0.236 132 R C 2.099 178.254 176.300 -0.242 0.000 1.137 132 R CA 2.212 57.942 56.100 -0.617 0.000 0.943 132 R CB -0.438 29.283 30.300 -0.965 0.000 0.846 132 R HN 0.544 nan 8.270 nan 0.000 0.431 133 D N 0.410 120.688 120.400 -0.203 0.000 2.144 133 D HA -0.176 4.467 4.640 0.006 0.000 0.200 133 D C 1.517 177.809 176.300 -0.014 0.000 0.978 133 D CA 1.059 55.000 54.000 -0.098 0.000 0.833 133 D CB -0.444 40.300 40.800 -0.095 0.000 0.961 133 D HN 0.389 nan 8.370 nan 0.000 0.470 134 D N 0.944 121.340 120.400 -0.006 0.000 2.182 134 D HA -0.135 4.509 4.640 0.006 0.000 0.201 134 D C 1.869 178.217 176.300 0.080 0.000 0.986 134 D CA 1.034 55.053 54.000 0.031 0.000 0.847 134 D CB 0.271 41.085 40.800 0.023 0.000 0.942 134 D HN 0.077 nan 8.370 nan 0.000 0.467 135 A N 0.810 123.706 122.820 0.126 0.000 1.872 135 A HA -0.047 4.277 4.320 0.006 0.000 0.214 135 A C 2.618 180.318 177.584 0.193 0.000 1.187 135 A CA 0.754 52.909 52.037 0.197 0.000 0.614 135 A CB -0.767 18.433 19.000 0.335 0.000 0.826 135 A HN 0.308 nan 8.150 nan 0.000 0.442 136 L N -0.649 120.672 121.223 0.162 0.000 2.083 136 L HA -0.188 4.155 4.340 0.006 0.000 0.209 136 L C 3.054 179.996 176.870 0.120 0.000 1.083 136 L CA 1.063 55.987 54.840 0.140 0.000 0.752 136 L CB -0.561 41.544 42.059 0.076 0.000 0.899 136 L HN 0.445 nan 8.230 nan 0.000 0.433 137 A N -0.013 122.862 122.820 0.092 0.000 1.969 137 A HA -0.185 4.138 4.320 0.006 0.000 0.218 137 A C 2.336 179.985 177.584 0.110 0.000 1.169 137 A CA 1.447 53.536 52.037 0.086 0.000 0.635 137 A CB -0.256 18.779 19.000 0.058 0.000 0.810 137 A HN 0.313 nan 8.150 nan 0.000 0.445 138 K N -0.814 119.657 120.400 0.119 0.000 2.062 138 K HA -0.053 4.270 4.320 0.006 0.000 0.205 138 K C 2.175 178.873 176.600 0.164 0.000 1.051 138 K CA 0.962 57.325 56.287 0.127 0.000 0.941 138 K CB -0.411 32.154 32.500 0.108 0.000 0.719 138 K HN 0.447 nan 8.250 nan 0.000 0.440 139 G N 1.307 110.211 108.800 0.173 0.000 2.440 139 G HA2 -0.283 3.681 3.960 0.006 0.000 0.218 139 G HA3 -0.283 3.681 3.960 0.006 0.000 0.218 139 G C 1.626 176.685 174.900 0.266 0.000 1.154 139 G CA 1.041 46.257 45.100 0.193 0.000 0.767 139 G HN 0.351 nan 8.290 nan 0.000 0.552 140 A N 0.883 123.831 122.820 0.213 0.000 1.902 140 A HA 0.146 4.470 4.320 0.006 0.000 0.217 140 A C 2.709 180.442 177.584 0.248 0.000 1.181 140 A CA 2.128 54.297 52.037 0.219 0.000 0.623 140 A CB -1.090 17.997 19.000 0.144 0.000 0.818 140 A HN 0.533 nan 8.150 nan 0.000 0.443 141 G N -1.163 107.754 108.800 0.196 0.000 2.433 141 G HA2 -0.239 3.724 3.960 0.006 0.000 0.216 141 G HA3 -0.239 3.724 3.960 0.006 0.000 0.216 141 G C 1.457 176.455 174.900 0.163 0.000 1.186 141 G CA 1.152 46.344 45.100 0.153 0.000 0.779 141 G HN 0.451 nan 8.290 nan 0.000 0.543 142 F N 0.857 120.850 119.950 0.072 0.000 2.043 142 F HA -0.112 4.421 4.527 0.009 0.000 0.297 142 F C 2.263 178.096 175.800 0.054 0.000 1.121 142 F CA 1.987 60.010 58.000 0.039 0.000 1.199 142 F CB -0.559 38.455 39.000 0.025 0.000 0.968 142 F HN 0.149 nan 8.300 nan 0.000 0.478 143 F N 1.529 121.565 119.950 0.142 0.000 2.043 143 F HA -0.290 4.240 4.527 0.005 0.000 0.297 143 F C 2.360 178.125 175.800 -0.059 0.000 1.121 143 F CA 2.163 60.188 58.000 0.041 0.000 1.199 143 F CB -0.657 38.405 39.000 0.103 0.000 0.968 143 F HN -0.194 nan 8.300 nan 0.000 0.478 144 K N 0.730 121.140 120.400 0.017 0.000 2.113 144 K HA -0.190 4.134 4.320 0.006 0.000 0.208 144 K C 2.284 178.745 176.600 -0.232 0.000 1.047 144 K CA 1.326 57.544 56.287 -0.115 0.000 0.928 144 K CB -1.249 31.285 32.500 0.057 0.000 0.716 144 K HN 0.454 nan 8.250 nan 0.000 0.446 145 A N 1.404 124.091 122.820 -0.222 0.000 1.902 145 A HA -0.142 4.181 4.320 0.006 0.000 0.217 145 A C 2.136 179.523 177.584 -0.329 0.000 1.181 145 A CA 1.230 53.117 52.037 -0.251 0.000 0.623 145 A CB -0.337 18.495 19.000 -0.280 0.000 0.818 145 A HN 0.119 nan 8.150 nan 0.000 0.443 146 I N -0.117 120.162 120.570 -0.486 0.000 2.252 146 I HA -0.184 3.990 4.170 0.006 0.000 0.245 146 I C 2.419 178.307 176.117 -0.382 0.000 1.102 146 I CA 1.632 62.661 61.300 -0.451 0.000 1.385 146 I CB -1.464 36.234 38.000 -0.503 0.000 1.064 146 I HN 0.554 nan 8.210 nan 0.000 0.414 147 E N 1.164 121.038 120.200 -0.543 0.000 2.038 147 E HA -0.203 4.151 4.350 0.006 0.000 0.195 147 E C 2.321 178.756 176.600 -0.276 0.000 1.000 147 E CA 1.513 57.629 56.400 -0.473 0.000 0.803 147 E CB -0.287 29.044 29.700 -0.615 0.000 0.750 147 E HN 0.460 nan 8.360 nan 0.000 0.448 148 G N 0.161 108.827 108.800 -0.223 0.000 2.513 148 G HA2 -0.344 3.619 3.960 0.006 0.000 0.219 148 G HA3 -0.344 3.619 3.960 0.006 0.000 0.219 148 G C 1.405 176.247 174.900 -0.096 0.000 1.160 148 G CA 1.294 46.315 45.100 -0.131 0.000 0.767 148 G HN 0.434 nan 8.290 nan 0.000 0.571 149 Y N 1.062 121.241 120.300 -0.202 0.000 2.163 149 Y HA -0.110 4.444 4.550 0.007 0.000 0.288 149 Y C 2.939 178.742 175.900 -0.162 0.000 1.136 149 Y CA 1.656 59.665 58.100 -0.152 0.000 1.147 149 Y CB -0.303 38.068 38.460 -0.149 0.000 0.987 149 Y HN 0.050 nan 8.280 nan 0.000 0.509 150 V N 0.666 120.470 119.914 -0.184 0.000 2.287 150 V HA -0.366 3.757 4.120 0.006 0.000 0.248 150 V C 2.443 178.381 176.094 -0.261 0.000 1.053 150 V CA 2.216 64.265 62.300 -0.418 0.000 1.027 150 V CB -0.934 30.556 31.823 -0.556 0.000 0.646 150 V HN 0.452 nan 8.190 nan 0.000 0.447 151 L N 0.011 121.112 121.223 -0.203 0.000 2.191 151 L HA -0.129 4.215 4.340 0.006 0.000 0.212 151 L C 2.446 179.238 176.870 -0.130 0.000 1.103 151 L CA 1.436 56.193 54.840 -0.138 0.000 0.769 151 L CB -0.602 41.389 42.059 -0.113 0.000 0.908 151 L HN 0.388 nan 8.230 nan 0.000 0.438 152 A N -1.249 121.464 122.820 -0.179 0.000 2.178 152 A HA 0.050 4.373 4.320 0.006 0.000 0.211 152 A C 0.908 178.362 177.584 -0.216 0.000 1.157 152 A CA 0.341 52.270 52.037 -0.179 0.000 0.780 152 A CB -0.004 18.884 19.000 -0.187 0.000 0.828 152 A HN 0.362 nan 8.150 nan 0.000 0.476 153 N N -0.156 118.393 118.700 -0.252 0.000 2.696 153 N HA 0.181 4.925 4.740 0.006 0.000 0.308 153 N C -2.459 173.052 175.510 0.002 0.000 1.915 153 N CA -0.918 52.017 53.050 -0.192 0.000 0.906 153 N CB 0.966 39.206 38.487 -0.412 0.000 1.284 153 N HN 0.080 nan 8.380 nan 0.000 0.488 154 P HA -0.102 nan 4.420 nan 0.000 0.218 154 P C 1.422 178.746 177.300 0.040 0.000 1.148 154 P CA 0.952 64.078 63.100 0.045 0.000 0.822 154 P CB 0.430 32.133 31.700 0.004 0.000 0.784 155 A N 0.303 123.120 122.820 -0.005 0.000 1.986 155 A HA -0.257 4.067 4.320 0.006 0.000 0.220 155 A C 1.970 179.523 177.584 -0.051 0.000 1.171 155 A CA 1.751 53.773 52.037 -0.026 0.000 0.640 155 A CB -1.029 17.948 19.000 -0.037 0.000 0.811 155 A HN 0.282 nan 8.150 nan 0.000 0.451 156 E N -2.555 117.604 120.200 -0.069 0.000 2.385 156 E HA 0.099 4.452 4.350 0.006 0.000 0.194 156 E C -0.377 175.938 176.600 -0.475 0.000 1.013 156 E CA 0.211 56.461 56.400 -0.251 0.000 0.866 156 E CB 0.082 29.619 29.700 -0.272 0.000 0.832 156 E HN 0.760 nan 8.360 nan 0.000 0.500 157 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 157 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 157 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 157 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758