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 3fgy_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSTQENVQI VKDFFAAXGR GDKKGLLAVS AEDIEWIIPG EWPLAGTHRG DATA SEQUENCE HAALAALLQK ASEXVEISYP EPPEFVAQGE RVLVVGFATG RVKSTNRTFE DATA SEQUENCE DDWVFAITVR KSKVTSIREY IDTLALARAT NFNAT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 T N 1.474 116.023 114.554 -0.009 0.000 3.069 3 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 3 T C 1.362 176.047 174.700 -0.025 0.000 1.053 3 T CA -0.035 62.058 62.100 -0.011 0.000 0.964 3 T CB 0.104 68.972 68.868 0.001 0.000 1.005 3 T HN 0.505 nan 8.240 nan 0.000 0.532 4 Q N 1.827 121.610 119.800 -0.029 0.000 2.096 4 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 4 Q C 1.905 177.871 176.000 -0.057 0.000 0.982 4 Q CA 1.890 57.667 55.803 -0.043 0.000 0.850 4 Q CB -0.299 28.418 28.738 -0.035 0.000 0.901 4 Q HN 0.672 nan 8.270 nan 0.000 0.422 5 E N 0.730 120.903 120.200 -0.045 0.000 2.072 5 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 5 E C 1.825 178.390 176.600 -0.058 0.000 0.985 5 E CA 0.863 57.234 56.400 -0.047 0.000 0.801 5 E CB -0.163 29.517 29.700 -0.034 0.000 0.750 5 E HN 0.304 nan 8.360 nan 0.000 0.452 6 N N 0.181 118.851 118.700 -0.052 0.000 2.120 6 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 6 N C 1.777 177.238 175.510 -0.081 0.000 1.024 6 N CA 0.882 53.898 53.050 -0.058 0.000 0.852 6 N CB -0.369 38.095 38.487 -0.037 0.000 1.003 6 N HN 0.021 nan 8.380 nan 0.000 0.424 7 V N 1.002 120.861 119.914 -0.091 0.000 2.343 7 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 7 V C 2.461 178.408 176.094 -0.246 0.000 1.051 7 V CA 1.461 63.660 62.300 -0.169 0.000 1.036 7 V CB -0.505 31.206 31.823 -0.187 0.000 0.654 7 V HN 0.250 nan 8.190 nan 0.000 0.451 8 Q N 0.199 119.894 119.800 -0.175 0.000 2.124 8 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 8 Q C 1.921 177.842 176.000 -0.131 0.000 0.977 8 Q CA 1.874 57.584 55.803 -0.155 0.000 0.850 8 Q CB -0.455 28.221 28.738 -0.103 0.000 0.901 8 Q HN 0.653 nan 8.270 nan 0.000 0.429 9 I N -0.842 119.662 120.570 -0.110 0.000 2.208 9 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 9 I C 2.012 178.051 176.117 -0.130 0.000 1.097 9 I CA 0.924 62.169 61.300 -0.092 0.000 1.363 9 I CB -0.276 37.675 38.000 -0.082 0.000 1.051 9 I HN 0.057 nan 8.210 nan 0.000 0.413 10 V N 0.771 120.572 119.914 -0.187 0.000 2.358 10 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 10 V C 2.399 178.253 176.094 -0.401 0.000 1.047 10 V CA 1.796 63.915 62.300 -0.301 0.000 1.035 10 V CB -0.678 31.047 31.823 -0.164 0.000 0.658 10 V HN 0.382 nan 8.190 nan 0.000 0.452 11 K N -0.117 120.127 120.400 -0.259 0.000 2.063 11 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 11 K C 1.865 178.424 176.600 -0.068 0.000 1.048 11 K CA 1.753 57.957 56.287 -0.138 0.000 0.928 11 K CB -0.331 32.045 32.500 -0.208 0.000 0.713 11 K HN 0.443 nan 8.250 nan 0.000 0.442 12 D N 0.214 120.568 120.400 -0.077 0.000 2.218 12 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 12 D C 1.551 177.849 176.300 -0.003 0.000 0.976 12 D CA 0.747 54.731 54.000 -0.026 0.000 0.853 12 D CB -0.154 40.633 40.800 -0.021 0.000 0.939 12 D HN 0.088 nan 8.370 nan 0.000 0.481 13 F N 0.881 120.693 119.950 -0.231 0.000 2.084 13 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 13 F C 1.861 177.621 175.800 -0.066 0.000 1.111 13 F CA 1.231 59.096 58.000 -0.225 0.000 1.224 13 F CB -0.358 38.393 39.000 -0.415 0.000 0.991 13 F HN -0.184 nan 8.300 nan 0.000 0.471 14 F N 0.758 120.737 119.950 0.049 0.000 2.293 14 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 14 F C 2.550 178.313 175.800 -0.062 0.000 1.086 14 F CA 0.514 58.479 58.000 -0.058 0.000 1.375 14 F CB -2.027 36.986 39.000 0.023 0.000 1.045 14 F HN 0.096 nan 8.300 nan 0.000 0.516 15 A N 0.362 123.253 122.820 0.118 0.000 1.877 15 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 15 A C 1.929 179.522 177.584 0.016 0.000 1.186 15 A CA 1.136 53.209 52.037 0.060 0.000 0.620 15 A CB -1.217 17.803 19.000 0.034 0.000 0.822 15 A HN 0.258 nan 8.150 nan 0.000 0.443 19 R N 0.951 121.459 120.500 0.013 0.000 2.189 19 R HA 0.446 4.786 4.340 -0.000 0.000 0.223 19 R C 2.332 178.631 176.300 -0.001 0.000 1.092 19 R CA 1.875 57.980 56.100 0.007 0.000 0.989 19 R CB -1.272 29.031 30.300 0.005 0.000 0.876 19 R HN 2.117 nan 8.270 nan 0.000 0.457 20 G N 0.479 109.274 108.800 -0.009 0.000 2.160 20 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 20 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 20 G C -0.065 174.823 174.900 -0.020 0.000 1.022 20 G CA 0.313 45.403 45.100 -0.016 0.000 0.741 20 G HN 0.653 nan 8.290 nan 0.000 0.508 21 D N 0.696 121.082 120.400 -0.024 0.000 2.498 21 D HA 0.527 5.167 4.640 -0.000 0.000 0.229 21 D C 1.795 178.075 176.300 -0.034 0.000 1.188 21 D CA 1.022 55.008 54.000 -0.023 0.000 1.028 21 D CB -0.057 40.732 40.800 -0.019 0.000 1.087 21 D HN 0.650 nan 8.370 nan 0.000 0.510 22 K N 2.697 123.079 120.400 -0.030 0.000 2.000 22 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 22 K C 2.270 178.847 176.600 -0.038 0.000 1.053 22 K CA 2.566 58.831 56.287 -0.036 0.000 0.946 22 K CB -1.437 nan 32.500 nan 0.000 0.723 22 K HN 0.495 nan 8.250 nan 0.000 0.446 23 K N 0.453 120.842 120.400 -0.019 0.000 2.152 23 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 23 K C 2.729 179.322 176.600 -0.012 0.000 1.048 23 K CA 1.863 58.145 56.287 -0.009 0.000 0.933 23 K CB -1.411 nan 32.500 nan 0.000 0.721 23 K HN 0.735 nan 8.250 nan 0.000 0.447 24 G N 0.457 109.247 108.800 -0.017 0.000 2.394 24 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.214 24 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.214 24 G C 1.653 176.540 174.900 -0.023 0.000 1.176 24 G CA 0.843 45.934 45.100 -0.014 0.000 0.786 24 G HN 0.437 nan 8.290 nan 0.000 0.533 25 L N 0.490 121.680 121.223 -0.054 0.000 2.042 25 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 25 L C 2.548 179.384 176.870 -0.057 0.000 1.076 25 L CA 1.500 56.285 54.840 -0.091 0.000 0.749 25 L CB -0.257 41.709 42.059 -0.154 0.000 0.893 25 L HN 0.195 nan 8.230 nan 0.000 0.432 26 L N -0.918 120.236 121.223 -0.116 0.000 2.313 26 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 26 L C 2.562 179.395 176.870 -0.062 0.000 1.119 26 L CA 0.650 55.335 54.840 -0.260 0.000 0.809 26 L CB -0.806 41.020 42.059 -0.389 0.000 0.933 26 L HN 0.335 nan 8.230 nan 0.000 0.449 27 A N 0.227 123.048 122.820 0.002 0.000 2.067 27 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 27 A C 1.900 179.519 177.584 0.059 0.000 1.158 27 A CA 1.625 53.688 52.037 0.043 0.000 0.661 27 A CB -0.463 18.553 19.000 0.027 0.000 0.801 27 A HN 0.327 nan 8.150 nan 0.000 0.452 28 V N -3.703 116.255 119.914 0.073 0.000 3.271 28 V HA 0.379 4.499 4.120 -0.000 0.000 0.327 28 V C 0.202 176.371 176.094 0.126 0.000 1.389 28 V CA -0.040 62.315 62.300 0.092 0.000 1.156 28 V CB -0.280 31.604 31.823 0.102 0.000 1.103 28 V HN 0.163 nan 8.190 nan 0.000 0.453 29 S N 2.041 117.828 115.700 0.145 0.000 2.478 29 S HA 0.832 5.302 4.470 -0.000 0.000 0.312 29 S C 0.433 175.199 174.600 0.277 0.000 1.094 29 S CA 0.004 58.316 58.200 0.187 0.000 1.081 29 S CB 1.496 64.790 63.200 0.155 0.000 1.007 29 S HN 0.902 nan 8.310 nan 0.000 0.475 30 A N 2.526 125.456 122.820 0.183 0.000 2.483 30 A HA 0.199 4.519 4.320 -0.000 0.000 0.238 30 A C 1.284 178.982 177.584 0.191 0.000 1.070 30 A CA -0.207 51.919 52.037 0.148 0.000 0.770 30 A CB 0.053 19.092 19.000 0.065 0.000 1.008 30 A HN 0.747 nan 8.150 nan 0.000 0.497 31 E N 0.491 120.699 120.200 0.013 0.000 2.204 31 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 31 E C 0.661 177.208 176.600 -0.089 0.000 0.990 31 E CA 1.392 57.652 56.400 -0.234 0.000 0.821 31 E CB -0.345 29.216 29.700 -0.233 0.000 0.750 31 E HN 0.889 nan 8.360 nan 0.000 0.477 32 D N -0.449 119.949 120.400 -0.003 0.000 2.491 32 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 32 D C 0.475 176.816 176.300 0.067 0.000 1.183 32 D CA -0.389 53.625 54.000 0.023 0.000 0.827 32 D CB -1.030 39.776 40.800 0.010 0.000 0.989 32 D HN 0.334 nan 8.370 nan 0.000 0.494 33 I N 0.744 121.385 120.570 0.120 0.000 2.845 33 I HA -0.071 4.099 4.170 -0.000 0.000 0.296 33 I C -0.200 176.010 176.117 0.154 0.000 1.216 33 I CA 0.615 61.999 61.300 0.140 0.000 1.438 33 I CB 0.400 38.528 38.000 0.214 0.000 1.342 33 I HN -0.045 nan 8.210 nan 0.000 0.577 34 E N 7.436 127.714 120.200 0.130 0.000 2.210 34 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 34 E C -1.664 175.070 176.600 0.223 0.000 0.883 34 E CA -0.670 55.824 56.400 0.157 0.000 0.761 34 E CB 1.919 31.673 29.700 0.090 0.000 1.156 34 E HN 0.523 nan 8.360 nan 0.000 0.412 35 W N 6.077 127.417 121.300 0.066 0.000 2.499 35 W HA 0.443 5.103 4.660 -0.000 0.000 0.320 35 W C -1.683 174.873 176.519 0.062 0.000 1.010 35 W CA -1.092 56.285 57.345 0.054 0.000 1.267 35 W CB 0.440 29.949 29.460 0.083 0.000 1.316 35 W HN 0.465 nan 8.180 nan 0.000 0.431 36 I N 7.790 128.582 120.570 0.371 0.000 2.336 36 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 36 I C 0.019 176.235 176.117 0.164 0.000 0.991 36 I CA -0.741 60.666 61.300 0.178 0.000 1.227 36 I CB 1.244 39.269 38.000 0.041 0.000 1.366 36 I HN 0.149 nan 8.210 nan 0.000 0.466 37 I N 8.428 129.062 120.570 0.107 0.000 2.410 37 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 37 I C -2.262 173.908 176.117 0.088 0.000 1.009 37 I CA -1.861 59.496 61.300 0.095 0.000 1.111 37 I CB 2.082 40.104 38.000 0.037 0.000 1.262 37 I HN 0.308 nan 8.210 nan 0.000 0.443 38 P HA 0.498 nan 4.420 nan 0.000 0.282 38 P C 0.192 177.630 177.300 0.231 0.000 1.287 38 P CA 0.286 63.444 63.100 0.095 0.000 0.792 38 P CB 1.393 33.104 31.700 0.017 0.000 1.163 39 G N 0.174 109.069 108.800 0.157 0.000 2.548 39 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.208 39 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.208 39 G C -1.353 173.684 174.900 0.228 0.000 1.308 39 G CA -0.518 44.690 45.100 0.180 0.000 0.924 39 G HN 0.589 nan 8.290 nan 0.000 0.540 40 E N 0.699 121.049 120.200 0.250 0.000 2.580 40 E HA 0.477 4.827 4.350 -0.000 0.000 0.248 40 E C -0.323 176.436 176.600 0.265 0.000 1.018 40 E CA -0.586 55.938 56.400 0.207 0.000 0.775 40 E CB 1.342 31.149 29.700 0.178 0.000 1.378 40 E HN 0.809 nan 8.360 nan 0.000 0.401 41 W N 1.468 122.719 121.300 -0.082 0.000 2.982 41 W HA 0.298 4.958 4.660 -0.000 0.000 0.344 41 W C -2.961 173.515 176.519 -0.072 0.000 1.215 41 W CA -2.013 55.267 57.345 -0.107 0.000 1.182 41 W CB -0.541 28.816 29.460 -0.172 0.000 1.437 41 W HN -0.052 nan 8.180 nan 0.000 0.570 42 P HA -0.120 nan 4.420 nan 0.000 0.219 42 P C 1.519 178.516 177.300 -0.505 0.000 1.146 42 P CA 2.014 64.961 63.100 -0.255 0.000 0.808 42 P CB 0.372 31.990 31.700 -0.136 0.000 0.779 43 L N -2.594 117.984 121.223 -1.075 0.000 2.607 43 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 43 L C 1.078 177.481 176.870 -0.780 0.000 1.123 43 L CA -0.538 53.700 54.840 -1.004 0.000 0.890 43 L CB -0.565 40.731 42.059 -1.272 0.000 1.103 43 L HN -0.138 nan 8.230 nan 0.000 0.468 44 A N 0.663 122.963 122.820 -0.867 0.000 2.498 44 A HA 0.532 4.852 4.320 -0.000 0.000 0.239 44 A C 0.761 178.209 177.584 -0.227 0.000 1.068 44 A CA 0.836 52.646 52.037 -0.379 0.000 0.766 44 A CB 0.016 18.912 19.000 -0.174 0.000 1.003 44 A HN 0.391 nan 8.150 nan 0.000 0.497 45 G N -0.066 108.633 108.800 -0.168 0.000 2.359 45 G HA2 0.375 4.335 3.960 -0.000 0.000 0.303 45 G HA3 0.375 4.335 3.960 -0.000 0.000 0.303 45 G C -0.639 174.100 174.900 -0.267 0.000 1.293 45 G CA -0.281 44.664 45.100 -0.258 0.000 0.964 45 G HN 1.075 nan 8.290 nan 0.000 0.531 46 T N 1.814 116.191 114.554 -0.294 0.000 2.756 46 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 46 T C -0.488 174.031 174.700 -0.302 0.000 0.985 46 T CA -0.343 61.652 62.100 -0.174 0.000 0.955 46 T CB 0.484 69.310 68.868 -0.069 0.000 0.930 46 T HN 0.483 nan 8.240 nan 0.000 0.451 47 H N 3.722 122.779 119.070 -0.022 0.000 2.556 47 H HA 0.393 4.949 4.556 0.000 0.000 0.310 47 H C 0.206 175.570 175.328 0.061 0.000 1.057 47 H CA -0.446 55.587 56.048 -0.025 0.000 1.264 47 H CB 1.175 30.867 29.762 -0.116 0.000 1.404 47 H HN 0.301 nan 8.280 nan 0.000 0.462 48 R N 1.818 122.389 120.500 0.118 0.000 2.437 48 R HA 0.467 4.807 4.340 -0.000 0.000 0.310 48 R C 0.077 176.446 176.300 0.116 0.000 0.955 48 R CA -0.535 55.630 56.100 0.109 0.000 0.851 48 R CB 2.253 32.583 30.300 0.051 0.000 1.161 48 R HN 0.979 nan 8.270 nan 0.000 0.446 49 G N 0.981 109.871 108.800 0.149 0.000 2.746 49 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.685 49 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.685 49 G C 0.277 175.327 174.900 0.250 0.000 1.350 49 G CA -0.518 44.671 45.100 0.149 0.000 0.837 49 G HN 0.900 nan 8.290 nan 0.000 0.564 50 H N 0.464 119.581 119.070 0.078 0.000 2.353 50 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 50 H C 3.049 178.413 175.328 0.060 0.000 1.090 50 H CA 1.675 57.770 56.048 0.079 0.000 1.327 50 H CB 0.094 29.894 29.762 0.063 0.000 1.383 50 H HN 0.720 nan 8.280 nan 0.000 0.508 51 A N 1.309 124.232 122.820 0.173 0.000 1.877 51 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 51 A C 2.594 180.220 177.584 0.070 0.000 1.186 51 A CA 1.444 53.537 52.037 0.094 0.000 0.620 51 A CB -0.855 18.183 19.000 0.063 0.000 0.822 51 A HN 0.461 nan 8.150 nan 0.000 0.443 52 A N -0.846 122.026 122.820 0.086 0.000 1.933 52 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 52 A C 2.035 179.652 177.584 0.055 0.000 1.175 52 A CA 1.674 53.761 52.037 0.083 0.000 0.628 52 A CB -0.505 18.562 19.000 0.112 0.000 0.814 52 A HN 0.400 nan 8.150 nan 0.000 0.444 53 L N -0.519 120.759 121.223 0.092 0.000 2.093 53 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 53 L C 2.965 179.822 176.870 -0.022 0.000 1.085 53 L CA 1.718 56.594 54.840 0.059 0.000 0.755 53 L CB -0.756 41.430 42.059 0.210 0.000 0.904 53 L HN 0.384 nan 8.230 nan 0.000 0.435 54 A N -0.621 122.200 122.820 0.002 0.000 1.877 54 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 54 A C 2.496 180.047 177.584 -0.055 0.000 1.186 54 A CA 1.823 53.845 52.037 -0.024 0.000 0.620 54 A CB -0.977 18.023 19.000 -0.000 0.000 0.822 54 A HN 0.385 nan 8.150 nan 0.000 0.443 55 A N -0.507 122.285 122.820 -0.047 0.000 1.902 55 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 55 A C 2.144 179.650 177.584 -0.130 0.000 1.181 55 A CA 1.782 53.781 52.037 -0.063 0.000 0.623 55 A CB -0.622 18.361 19.000 -0.029 0.000 0.818 55 A HN 0.790 nan 8.150 nan 0.000 0.443 56 L N -0.091 121.003 121.223 -0.216 0.000 2.017 56 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 56 L C 2.235 178.896 176.870 -0.347 0.000 1.073 56 L CA 1.754 56.335 54.840 -0.431 0.000 0.745 56 L CB -0.570 41.004 42.059 -0.808 0.000 0.894 56 L HN 0.395 nan 8.230 nan 0.000 0.432 57 L N -0.807 120.265 121.223 -0.252 0.000 2.083 57 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 57 L C 2.649 179.453 176.870 -0.111 0.000 1.083 57 L CA 1.459 56.204 54.840 -0.159 0.000 0.752 57 L CB -0.664 41.339 42.059 -0.094 0.000 0.899 57 L HN 0.416 nan 8.230 nan 0.000 0.433 58 Q N 0.905 120.645 119.800 -0.100 0.000 2.046 58 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 58 Q C 2.160 178.113 176.000 -0.078 0.000 0.975 58 Q CA 1.764 57.525 55.803 -0.071 0.000 0.836 58 Q CB -0.100 28.605 28.738 -0.056 0.000 0.896 58 Q HN 0.255 nan 8.270 nan 0.000 0.428 59 K N -0.789 119.546 120.400 -0.108 0.000 2.057 59 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 59 K C 1.890 178.425 176.600 -0.109 0.000 1.049 59 K CA 1.150 57.371 56.287 -0.110 0.000 0.931 59 K CB -0.305 32.111 32.500 -0.140 0.000 0.714 59 K HN 0.265 nan 8.250 nan 0.000 0.440 60 A N 1.017 123.755 122.820 -0.137 0.000 1.877 60 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 60 A C 2.143 179.707 177.584 -0.033 0.000 1.186 60 A CA 2.331 54.312 52.037 -0.092 0.000 0.620 60 A CB -0.982 17.954 19.000 -0.106 0.000 0.822 60 A HN 0.577 nan 8.150 nan 0.000 0.443 61 S N 0.003 115.682 115.700 -0.036 0.000 2.400 61 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 61 S C 0.873 175.466 174.600 -0.012 0.000 1.025 61 S CA 1.082 59.273 58.200 -0.016 0.000 0.993 61 S CB -0.427 62.761 63.200 -0.020 0.000 0.808 61 S HN 0.665 nan 8.310 nan 0.000 0.478 65 E N 5.889 126.105 120.200 0.027 0.000 2.134 65 E HA 0.631 4.981 4.350 -0.000 0.000 0.278 65 E C -0.956 175.583 176.600 -0.100 0.000 0.959 65 E CA -0.541 55.839 56.400 -0.035 0.000 0.783 65 E CB 1.746 31.414 29.700 -0.054 0.000 1.095 65 E HN 0.448 nan 8.360 nan 0.000 0.399 66 I N 1.833 122.325 120.570 -0.130 0.000 2.545 66 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 66 I C -0.312 175.569 176.117 -0.394 0.000 1.040 66 I CA -0.487 60.643 61.300 -0.282 0.000 1.068 66 I CB 1.806 39.660 38.000 -0.243 0.000 1.251 66 I HN 0.379 nan 8.210 nan 0.000 0.424 67 S N 5.005 120.385 115.700 -0.535 0.000 2.548 67 S HA 0.702 5.172 4.470 -0.000 0.000 0.286 67 S C -1.568 172.687 174.600 -0.574 0.000 1.098 67 S CA -0.351 57.589 58.200 -0.433 0.000 0.930 67 S CB 1.166 64.248 63.200 -0.196 0.000 1.070 67 S HN 0.329 nan 8.310 nan 0.000 0.480 68 Y N 3.449 123.763 120.300 0.023 0.000 2.464 68 Y HA 0.359 4.909 4.550 -0.000 0.000 0.326 68 Y C -1.609 174.343 175.900 0.087 0.000 0.969 68 Y CA -1.856 56.293 58.100 0.081 0.000 1.270 68 Y CB 0.944 39.463 38.460 0.099 0.000 1.103 68 Y HN 0.522 nan 8.280 nan 0.000 0.491 69 P HA -0.104 nan 4.420 nan 0.000 0.218 69 P C -0.400 176.983 177.300 0.139 0.000 1.149 69 P CA 1.273 64.466 63.100 0.156 0.000 0.817 69 P CB 0.722 32.527 31.700 0.175 0.000 0.785 70 E N -0.663 119.633 120.200 0.160 0.000 2.369 70 E HA 0.413 4.763 4.350 -0.000 0.000 0.270 70 E C -2.577 174.085 176.600 0.102 0.000 0.909 70 E CA -2.474 53.986 56.400 0.100 0.000 0.775 70 E CB 1.139 30.870 29.700 0.052 0.000 1.270 70 E HN -0.030 nan 8.360 nan 0.000 0.445 71 P HA 0.159 nan 4.420 nan 0.000 0.271 71 P C -2.419 174.890 177.300 0.016 0.000 1.218 71 P CA -1.057 62.087 63.100 0.073 0.000 0.780 71 P CB -0.330 31.427 31.700 0.094 0.000 0.901 72 P HA 0.188 nan 4.420 nan 0.000 0.274 72 P C -0.563 176.612 177.300 -0.208 0.000 1.256 72 P CA -0.247 62.725 63.100 -0.214 0.000 0.795 72 P CB 0.921 32.426 31.700 -0.325 0.000 1.038 73 E N 0.238 120.251 120.200 -0.312 0.000 2.191 73 E HA 0.371 4.721 4.350 -0.000 0.000 0.278 73 E C -1.350 175.035 176.600 -0.358 0.000 0.972 73 E CA -0.588 55.701 56.400 -0.186 0.000 0.804 73 E CB 0.477 30.100 29.700 -0.128 0.000 1.110 73 E HN 0.205 nan 8.360 nan 0.000 0.394 74 F N 2.994 122.963 119.950 0.032 0.000 2.444 74 F HA 0.346 4.873 4.527 0.000 0.000 0.342 74 F C -0.385 175.432 175.800 0.028 0.000 1.121 74 F CA -0.772 57.258 58.000 0.050 0.000 0.997 74 F CB 1.820 40.853 39.000 0.055 0.000 1.130 74 F HN 0.130 nan 8.300 nan 0.000 0.454 75 V N 3.286 123.291 119.914 0.150 0.000 2.407 75 V HA 0.807 4.927 4.120 -0.000 0.000 0.291 75 V C -0.376 175.777 176.094 0.099 0.000 1.018 75 V CA -0.780 61.577 62.300 0.095 0.000 0.842 75 V CB 1.252 33.099 31.823 0.041 0.000 0.996 75 V HN 0.870 nan 8.190 nan 0.000 0.426 76 A N 4.661 127.531 122.820 0.084 0.000 2.356 76 A HA 0.905 5.225 4.320 -0.000 0.000 0.310 76 A C -0.773 176.834 177.584 0.038 0.000 1.075 76 A CA -0.576 51.501 52.037 0.067 0.000 0.746 76 A CB 1.881 20.920 19.000 0.065 0.000 1.221 76 A HN 0.772 nan 8.150 nan 0.000 0.443 77 Q N 1.739 121.557 119.800 0.029 0.000 2.327 77 Q HA 0.498 4.838 4.340 -0.000 0.000 0.265 77 Q C 0.419 176.427 176.000 0.014 0.000 0.993 77 Q CA 0.314 56.127 55.803 0.018 0.000 0.885 77 Q CB 1.741 30.488 28.738 0.016 0.000 1.379 77 Q HN 2.387 nan 8.270 nan 0.000 0.408 78 G N 2.906 111.711 108.800 0.008 0.000 2.591 78 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.298 78 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.298 78 G C 0.241 175.142 174.900 0.003 0.000 1.195 78 G CA 0.607 45.710 45.100 0.005 0.000 0.989 78 G HN 0.733 nan 8.290 nan 0.000 0.551 79 E N 1.197 121.398 120.200 0.002 0.000 2.465 79 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 79 E C 0.751 177.350 176.600 -0.002 0.000 1.053 79 E CA -0.080 56.317 56.400 -0.004 0.000 0.869 79 E CB 0.208 29.905 29.700 -0.005 0.000 0.977 79 E HN 0.209 nan 8.360 nan 0.000 0.483 80 R N 0.954 121.460 120.500 0.010 0.000 2.460 80 R HA 0.436 4.776 4.340 -0.000 0.000 0.303 80 R C -0.682 175.641 176.300 0.038 0.000 0.968 80 R CA -0.664 55.449 56.100 0.021 0.000 0.889 80 R CB 2.027 32.343 30.300 0.027 0.000 1.123 80 R HN -0.155 nan 8.270 nan 0.000 0.455 81 V N 4.579 124.526 119.914 0.055 0.000 2.482 81 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 81 V C -0.679 175.494 176.094 0.133 0.000 1.026 81 V CA -0.845 61.520 62.300 0.108 0.000 0.856 81 V CB 1.743 33.642 31.823 0.127 0.000 1.001 81 V HN 0.451 nan 8.190 nan 0.000 0.424 82 L N 5.718 127.016 121.223 0.125 0.000 2.282 82 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 82 L C -0.098 176.830 176.870 0.097 0.000 1.033 82 L CA -0.023 54.891 54.840 0.124 0.000 0.807 82 L CB 1.869 43.970 42.059 0.070 0.000 1.209 82 L HN 0.435 nan 8.230 nan 0.000 0.423 83 V N 4.696 124.691 119.914 0.136 0.000 2.370 83 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 83 V C -0.202 175.884 176.094 -0.014 0.000 1.023 83 V CA -0.748 61.531 62.300 -0.035 0.000 0.857 83 V CB 1.715 33.598 31.823 0.101 0.000 0.985 83 V HN 0.401 nan 8.190 nan 0.000 0.443 84 V N 4.479 124.226 119.914 -0.277 0.000 2.384 84 V HA 0.949 5.069 4.120 -0.000 0.000 0.287 84 V C 0.603 176.234 176.094 -0.771 0.000 1.020 84 V CA 0.143 62.209 62.300 -0.389 0.000 0.850 84 V CB 1.129 32.810 31.823 -0.236 0.000 0.987 84 V HN 1.039 nan 8.190 nan 0.000 0.436 85 G N 3.095 111.028 108.800 -1.445 0.000 2.749 85 G HA2 0.753 4.713 3.960 -0.000 0.000 0.300 85 G HA3 0.753 4.713 3.960 -0.000 0.000 0.300 85 G C -2.083 171.993 174.900 -1.373 0.000 1.352 85 G CA -0.558 43.590 45.100 -1.587 0.000 0.789 85 G HN 0.526 nan 8.290 nan 0.000 0.509 86 F N 0.117 119.635 119.950 -0.720 0.000 2.596 86 F HA 0.771 5.298 4.527 -0.000 0.000 0.311 86 F C -0.442 175.531 175.800 0.287 0.000 1.116 86 F CA -0.536 57.347 58.000 -0.195 0.000 0.957 86 F CB 1.923 40.838 39.000 -0.142 0.000 1.250 86 F HN 0.894 nan 8.300 nan 0.000 0.444 87 A N 2.719 125.306 122.820 -0.388 0.000 2.413 87 A HA 0.826 5.146 4.320 -0.000 0.000 0.307 87 A C -0.858 176.263 177.584 -0.772 0.000 1.087 87 A CA -0.304 51.506 52.037 -0.378 0.000 0.750 87 A CB 1.482 20.410 19.000 -0.120 0.000 1.296 87 A HN 0.930 nan 8.150 nan 0.000 0.423 88 T N -1.101 113.106 114.554 -0.578 0.000 2.885 88 T HA 0.862 5.212 4.350 -0.000 0.000 0.285 88 T C 0.041 174.316 174.700 -0.709 0.000 1.019 88 T CA -0.095 61.663 62.100 -0.570 0.000 1.010 88 T CB 1.810 70.485 68.868 -0.321 0.000 1.022 88 T HN 1.873 nan 8.240 nan 0.000 0.466 89 G N 0.533 108.662 108.800 -1.119 0.000 2.649 89 G HA2 0.678 4.638 3.960 -0.000 0.000 0.290 89 G HA3 0.678 4.638 3.960 -0.000 0.000 0.290 89 G C -1.849 172.538 174.900 -0.854 0.000 1.426 89 G CA -1.175 43.261 45.100 -1.105 0.000 0.794 89 G HN 0.851 nan 8.290 nan 0.000 0.483 90 R N -0.226 120.061 120.500 -0.355 0.000 2.564 90 R HA 0.564 4.904 4.340 -0.000 0.000 0.284 90 R C -1.391 174.962 176.300 0.087 0.000 1.031 90 R CA -0.533 55.511 56.100 -0.092 0.000 0.904 90 R CB 2.299 32.546 30.300 -0.089 0.000 1.199 90 R HN 0.401 nan 8.270 nan 0.000 0.443 91 V N 5.859 125.871 119.914 0.164 0.000 2.432 91 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 91 V C 1.063 177.206 176.094 0.080 0.000 1.046 91 V CA -0.135 62.256 62.300 0.151 0.000 0.945 91 V CB 1.378 33.289 31.823 0.146 0.000 0.992 91 V HN 0.863 nan 8.190 nan 0.000 0.471 92 K N 2.524 122.962 120.400 0.064 0.000 2.097 92 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 92 K C 2.182 178.802 176.600 0.034 0.000 1.049 92 K CA 1.621 57.930 56.287 0.037 0.000 0.933 92 K CB -0.083 32.433 32.500 0.027 0.000 0.717 92 K HN 0.811 nan 8.250 nan 0.000 0.442 93 S N 0.303 116.026 115.700 0.039 0.000 2.414 93 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 93 S C 2.071 176.693 174.600 0.036 0.000 1.022 93 S CA 1.415 59.635 58.200 0.033 0.000 0.958 93 S CB -0.378 62.842 63.200 0.034 0.000 0.797 93 S HN 0.390 nan 8.310 nan 0.000 0.493 94 T N -2.455 112.126 114.554 0.045 0.000 3.014 94 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 94 T C 0.810 175.534 174.700 0.040 0.000 1.060 94 T CA 0.466 62.593 62.100 0.044 0.000 1.040 94 T CB -0.541 68.359 68.868 0.053 0.000 0.971 94 T HN 0.346 nan 8.240 nan 0.000 0.497 95 N N 0.923 119.646 118.700 0.039 0.000 2.828 95 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 95 N C -0.567 174.964 175.510 0.034 0.000 1.044 95 N CA 0.516 53.584 53.050 0.030 0.000 0.851 95 N CB -1.396 37.102 38.487 0.020 0.000 1.136 95 N HN 0.644 nan 8.380 nan 0.000 0.572 96 R N 0.251 120.784 120.500 0.054 0.000 2.410 96 R HA 0.399 4.739 4.340 -0.000 0.000 0.288 96 R C 0.656 177.010 176.300 0.090 0.000 1.051 96 R CA 0.265 56.403 56.100 0.064 0.000 1.021 96 R CB 0.810 31.151 30.300 0.069 0.000 1.032 96 R HN 0.327 nan 8.270 nan 0.000 0.481 97 T N -0.234 114.354 114.554 0.057 0.000 2.927 97 T HA 0.683 5.033 4.350 -0.000 0.000 0.281 97 T C -0.273 174.485 174.700 0.095 0.000 0.998 97 T CA -0.709 61.387 62.100 -0.007 0.000 1.019 97 T CB 0.815 69.641 68.868 -0.069 0.000 1.061 97 T HN 0.518 nan 8.240 nan 0.000 0.518 98 F N -1.547 118.356 119.950 -0.078 0.000 2.713 98 F HA 0.779 5.306 4.527 0.000 0.000 0.311 98 F C -1.031 174.700 175.800 -0.115 0.000 1.141 98 F CA -1.248 56.696 58.000 -0.094 0.000 0.939 98 F CB 1.340 40.261 39.000 -0.132 0.000 1.325 98 F HN 0.898 nan 8.300 nan 0.000 0.453 99 E N 0.452 120.713 120.200 0.102 0.000 2.277 99 E HA 0.627 4.977 4.350 -0.000 0.000 0.266 99 E C -2.162 174.492 176.600 0.090 0.000 0.901 99 E CA -0.869 55.500 56.400 -0.052 0.000 0.782 99 E CB 2.619 32.362 29.700 0.072 0.000 1.228 99 E HN 0.642 nan 8.360 nan 0.000 0.424 100 D N 1.371 121.715 120.400 -0.093 0.000 2.763 100 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 100 D C -1.529 174.857 176.300 0.144 0.000 1.334 100 D CA -0.461 53.610 54.000 0.118 0.000 0.950 100 D CB 1.403 42.343 40.800 0.234 0.000 1.433 100 D HN 0.386 nan 8.370 nan 0.000 0.580 101 D N 4.186 124.731 120.400 0.241 0.000 2.295 101 D HA 0.249 4.889 4.640 -0.000 0.000 0.248 101 D C -0.238 176.198 176.300 0.228 0.000 1.154 101 D CA -0.154 53.967 54.000 0.202 0.000 0.857 101 D CB 0.804 41.711 40.800 0.178 0.000 1.117 101 D HN 0.395 nan 8.370 nan 0.000 0.468 102 W N 1.089 122.493 121.300 0.174 0.000 2.962 102 W HA 0.616 5.275 4.660 -0.000 0.000 0.341 102 W C -1.732 174.923 176.519 0.226 0.000 1.155 102 W CA -1.051 56.429 57.345 0.225 0.000 1.165 102 W CB 0.593 30.235 29.460 0.302 0.000 1.435 102 W HN -0.090 nan 8.180 nan 0.000 0.546 103 V N 2.451 122.781 119.914 0.694 0.000 2.588 103 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 103 V C -1.219 175.435 176.094 0.932 0.000 1.042 103 V CA -0.576 62.096 62.300 0.620 0.000 0.877 103 V CB 1.878 33.857 31.823 0.260 0.000 0.996 103 V HN 0.367 nan 8.190 nan 0.000 0.425 104 F N 3.036 123.269 119.950 0.472 0.000 2.388 104 F HA 0.726 5.253 4.527 0.000 0.000 0.358 104 F C 0.567 176.506 175.800 0.231 0.000 1.122 104 F CA -1.287 56.898 58.000 0.309 0.000 1.056 104 F CB 1.604 40.735 39.000 0.220 0.000 1.155 104 F HN 0.531 nan 8.300 nan 0.000 0.461 105 A N 6.344 129.372 122.820 0.347 0.000 2.253 105 A HA 0.759 5.079 4.320 -0.000 0.000 0.316 105 A C -0.405 177.250 177.584 0.119 0.000 1.327 105 A CA -0.398 51.779 52.037 0.234 0.000 0.917 105 A CB -0.111 19.065 19.000 0.294 0.000 1.162 105 A HN 0.689 nan 8.150 nan 0.000 0.535 106 I N 1.845 122.463 120.570 0.080 0.000 2.530 106 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 106 I C -0.160 175.944 176.117 -0.022 0.000 1.011 106 I CA -0.404 60.885 61.300 -0.019 0.000 1.107 106 I CB 2.568 40.533 38.000 -0.058 0.000 1.285 106 I HN 0.488 nan 8.210 nan 0.000 0.436 107 T N 4.990 119.510 114.554 -0.057 0.000 2.779 107 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 107 T C -0.379 174.276 174.700 -0.075 0.000 0.987 107 T CA -0.479 61.595 62.100 -0.043 0.000 0.966 107 T CB 1.790 70.644 68.868 -0.025 0.000 0.933 107 T HN 0.187 nan 8.240 nan 0.000 0.442 108 V N 4.670 124.548 119.914 -0.061 0.000 2.495 108 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 108 V C -0.016 176.053 176.094 -0.041 0.000 1.031 108 V CA -0.859 61.400 62.300 -0.069 0.000 0.871 108 V CB 1.590 33.370 31.823 -0.072 0.000 0.988 108 V HN 0.740 nan 8.190 nan 0.000 0.432 109 R N 3.383 123.862 120.500 -0.036 0.000 2.673 109 R HA 0.513 4.853 4.340 -0.000 0.000 0.281 109 R C -0.502 175.789 176.300 -0.016 0.000 0.991 109 R CA -0.978 55.109 56.100 -0.021 0.000 0.896 109 R CB 1.777 32.068 30.300 -0.015 0.000 1.201 109 R HN 0.582 nan 8.270 nan 0.000 0.457 110 K N 1.032 121.426 120.400 -0.011 0.000 3.035 110 K HA -0.229 4.091 4.320 -0.000 0.000 0.262 110 K C -0.552 176.044 176.600 -0.007 0.000 1.024 110 K CA 1.246 57.529 56.287 -0.007 0.000 0.748 110 K CB -1.636 30.863 32.500 -0.001 0.000 1.247 110 K HN 0.995 nan 8.250 nan 0.000 0.482 111 S N -1.977 113.714 115.700 -0.015 0.000 3.382 111 S HA -0.174 4.296 4.470 -0.000 0.000 0.293 111 S C -0.001 174.589 174.600 -0.017 0.000 1.262 111 S CA 1.526 59.715 58.200 -0.018 0.000 0.969 111 S CB -0.486 62.708 63.200 -0.011 0.000 1.136 111 S HN 0.408 nan 8.310 nan 0.000 0.635 112 K N 0.704 121.092 120.400 -0.020 0.000 2.371 112 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 112 K C -0.130 176.431 176.600 -0.065 0.000 0.934 112 K CA -0.701 55.577 56.287 -0.017 0.000 0.798 112 K CB 1.957 34.468 32.500 0.019 0.000 1.204 112 K HN 0.042 nan 8.250 nan 0.000 0.427 113 V N 2.894 122.733 119.914 -0.124 0.000 2.485 113 V HA -0.033 4.087 4.120 -0.000 0.000 0.287 113 V C 1.646 177.656 176.094 -0.140 0.000 1.022 113 V CA 0.695 62.849 62.300 -0.243 0.000 1.067 113 V CB 0.339 31.802 31.823 -0.600 0.000 0.967 113 V HN 1.023 nan 8.190 nan 0.000 0.479 114 T N 0.390 114.877 114.554 -0.112 0.000 2.999 114 T HA 0.195 4.545 4.350 -0.000 0.000 0.247 114 T C 0.621 175.297 174.700 -0.040 0.000 1.012 114 T CA 0.158 62.230 62.100 -0.046 0.000 1.048 114 T CB 0.452 69.305 68.868 -0.026 0.000 1.020 114 T HN 0.505 nan 8.240 nan 0.000 0.478 115 S N 0.344 115.998 115.700 -0.077 0.000 2.548 115 S HA 0.731 5.201 4.470 -0.000 0.000 0.276 115 S C -1.291 173.237 174.600 -0.121 0.000 1.129 115 S CA -0.803 57.363 58.200 -0.056 0.000 0.931 115 S CB 1.774 64.961 63.200 -0.021 0.000 1.068 115 S HN 0.406 nan 8.310 nan 0.000 0.480 116 I N 2.348 122.834 120.570 -0.140 0.000 2.533 116 I HA 0.569 4.739 4.170 -0.000 0.000 0.290 116 I C -0.307 175.720 176.117 -0.149 0.000 1.056 116 I CA -0.611 60.536 61.300 -0.256 0.000 1.057 116 I CB 2.117 39.709 38.000 -0.680 0.000 1.240 116 I HN 0.424 nan 8.210 nan 0.000 0.423 117 R N 5.615 126.047 120.500 -0.113 0.000 2.532 117 R HA 0.464 4.804 4.340 -0.000 0.000 0.297 117 R C -1.149 175.032 176.300 -0.198 0.000 0.984 117 R CA -0.529 55.494 56.100 -0.130 0.000 0.884 117 R CB 1.758 31.990 30.300 -0.114 0.000 1.182 117 R HN 0.621 nan 8.270 nan 0.000 0.442 118 E N 3.341 123.365 120.200 -0.294 0.000 2.266 118 E HA 0.174 4.524 4.350 -0.000 0.000 0.277 118 E C -1.280 175.184 176.600 -0.226 0.000 1.018 118 E CA -0.504 55.738 56.400 -0.263 0.000 0.840 118 E CB 1.300 30.815 29.700 -0.307 0.000 1.082 118 E HN 0.435 nan 8.360 nan 0.000 0.395 119 Y N 2.445 122.834 120.300 0.149 0.000 2.338 119 Y HA 0.397 4.947 4.550 -0.000 0.000 0.328 119 Y C 0.223 176.258 175.900 0.225 0.000 0.965 119 Y CA -0.771 57.426 58.100 0.161 0.000 1.208 119 Y CB 0.690 39.240 38.460 0.150 0.000 1.132 119 Y HN 0.382 nan 8.280 nan 0.000 0.469 120 I N -2.053 118.668 120.570 0.253 0.000 3.279 120 I HA 0.583 4.753 4.170 -0.000 0.000 0.315 120 I C -0.864 175.296 176.117 0.072 0.000 1.187 120 I CA -1.212 60.203 61.300 0.192 0.000 0.953 120 I CB 2.421 40.486 38.000 0.107 0.000 1.279 120 I HN 0.206 nan 8.210 nan 0.000 0.465 121 D N 2.549 122.952 120.400 0.006 0.000 2.508 121 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 121 D C 1.355 177.538 176.300 -0.196 0.000 1.171 121 D CA 0.227 54.193 54.000 -0.056 0.000 1.006 121 D CB 0.669 41.450 40.800 -0.032 0.000 1.073 121 D HN 0.739 nan 8.370 nan 0.000 0.513 122 T N 0.597 115.056 114.554 -0.159 0.000 2.788 122 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 122 T C 1.952 176.493 174.700 -0.264 0.000 1.044 122 T CA 0.370 62.326 62.100 -0.240 0.000 1.139 122 T CB -0.122 68.689 68.868 -0.095 0.000 0.867 122 T HN 0.285 nan 8.240 nan 0.000 0.454 123 L N 2.046 123.171 121.223 -0.163 0.000 2.012 123 L HA 0.174 4.514 4.340 -0.000 0.000 0.210 123 L C 2.858 179.588 176.870 -0.234 0.000 1.073 123 L CA 1.855 56.605 54.840 -0.150 0.000 0.748 123 L CB -1.377 40.652 42.059 -0.050 0.000 0.891 123 L HN 0.350 nan 8.230 nan 0.000 0.431 124 A N -0.829 121.860 122.820 -0.219 0.000 1.902 124 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 124 A C 2.084 179.422 177.584 -0.410 0.000 1.181 124 A CA 1.974 53.874 52.037 -0.230 0.000 0.623 124 A CB -0.822 18.087 19.000 -0.152 0.000 0.818 124 A HN 0.433 nan 8.150 nan 0.000 0.443 125 L N -0.467 120.386 121.223 -0.618 0.000 2.093 125 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 125 L C 2.944 179.425 176.870 -0.649 0.000 1.085 125 L CA 1.666 55.972 54.840 -0.890 0.000 0.755 125 L CB -1.253 39.917 42.059 -1.480 0.000 0.904 125 L HN 0.391 nan 8.230 nan 0.000 0.435 126 A N -0.405 122.034 122.820 -0.634 0.000 1.877 126 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 126 A C 2.503 179.473 177.584 -1.024 0.000 1.186 126 A CA 1.571 53.099 52.037 -0.850 0.000 0.620 126 A CB -0.442 17.905 19.000 -1.088 0.000 0.822 126 A HN 0.323 nan 8.150 nan 0.000 0.443 127 R N -0.585 119.480 120.500 -0.725 0.000 2.083 127 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 127 R C 2.451 178.656 176.300 -0.158 0.000 1.137 127 R CA 1.362 57.276 56.100 -0.311 0.000 0.951 127 R CB -0.487 29.745 30.300 -0.113 0.000 0.851 127 R HN 0.511 nan 8.270 nan 0.000 0.434 128 A N 0.458 123.165 122.820 -0.188 0.000 1.969 128 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 128 A C 2.019 179.578 177.584 -0.041 0.000 1.169 128 A CA 1.823 53.816 52.037 -0.073 0.000 0.635 128 A CB -0.507 18.450 19.000 -0.071 0.000 0.810 128 A HN 0.508 nan 8.150 nan 0.000 0.445 129 T N -4.578 109.920 114.554 -0.093 0.000 3.086 129 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 129 T C 0.623 175.348 174.700 0.043 0.000 1.074 129 T CA 0.505 62.606 62.100 0.001 0.000 0.988 129 T CB -0.298 68.602 68.868 0.052 0.000 0.988 129 T HN 0.428 nan 8.240 nan 0.000 0.530 130 N N 0.826 119.559 118.700 0.056 0.000 2.747 130 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 130 N C -0.411 175.328 175.510 0.381 0.000 1.107 130 N CA 0.704 53.889 53.050 0.226 0.000 0.707 130 N CB -2.325 36.252 38.487 0.151 0.000 1.054 130 N HN 0.575 nan 8.380 nan 0.000 0.555 131 F N -3.540 116.431 119.950 0.036 0.000 2.999 131 F HA -0.250 4.277 4.527 0.000 0.000 0.291 131 F C 0.713 176.545 175.800 0.054 0.000 0.824 131 F CA 0.587 58.614 58.000 0.046 0.000 1.255 131 F CB -1.988 37.029 39.000 0.027 0.000 1.333 131 F HN 0.320 nan 8.300 nan 0.000 0.502 132 N N 1.487 120.283 118.700 0.160 0.000 2.466 132 N HA 0.479 5.219 4.740 -0.000 0.000 0.263 132 N C 1.011 176.567 175.510 0.078 0.000 1.178 132 N CA 0.776 53.890 53.050 0.107 0.000 0.983 132 N CB 0.763 39.295 38.487 0.076 0.000 1.331 132 N HN 0.330 nan 8.380 nan 0.000 0.500 133 A N 2.406 125.269 122.820 0.073 0.000 2.216 133 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 133 A C 1.018 178.584 177.584 -0.030 0.000 1.160 133 A CA 0.774 52.826 52.037 0.025 0.000 0.725 133 A CB -0.285 18.738 19.000 0.037 0.000 0.784 133 A HN 0.549 nan 8.150 nan 0.000 0.472 134 T N 0.000 114.542 114.554 -0.020 0.000 3.816 134 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 134 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 134 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 134 T HN 0.000 nan 8.240 nan 0.000 0.658