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 2b9p_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQQESRLKV ADNSGAREVL VIKVLGGSGR RYANIGDVVV ATVKDATPGG DATA SEQUENCE VVKKGQVVKA VVVRTKRGVR RPDGSYIRFD ENACVIIRDD KSPRGTRIFG DATA SEQUENCE PVARELRDKD FMKIISLAPE VI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.460 55.300 0.266 0.000 0.988 1 M CB 0.000 32.690 32.600 0.149 0.000 1.302 2 I N 2.875 123.453 120.570 0.014 0.000 7.137 2 I HA -0.240 3.930 4.170 0.000 0.000 0.126 2 I C 0.209 176.285 176.117 -0.067 0.000 1.835 2 I CA 0.790 62.075 61.300 -0.025 0.000 2.037 2 I CB -1.293 36.696 38.000 -0.018 0.000 3.601 2 I HN 0.925 nan 8.210 nan 0.000 0.169 3 Q N 4.242 123.987 119.800 -0.092 0.000 2.795 3 Q HA 0.487 4.827 4.340 0.000 0.000 0.402 3 Q C 0.810 176.760 176.000 -0.084 0.000 0.682 3 Q CA 0.158 55.892 55.803 -0.115 0.000 0.909 3 Q CB 0.330 28.946 28.738 -0.204 0.000 1.569 3 Q HN 0.518 nan 8.270 nan 0.000 0.353 4 Q N 0.795 120.541 119.800 -0.090 0.000 2.686 4 Q HA -0.294 4.046 4.340 0.000 0.000 0.419 4 Q C 0.084 176.055 176.000 -0.048 0.000 0.624 4 Q CA 2.893 58.658 55.803 -0.063 0.000 1.008 4 Q CB -0.741 27.962 28.738 -0.058 0.000 1.298 4 Q HN 0.778 nan 8.270 nan 0.000 0.961 5 E N -0.235 119.940 120.200 -0.040 0.000 3.306 5 E HA 0.277 4.627 4.350 0.000 0.000 0.197 5 E C -0.968 175.615 176.600 -0.027 0.000 0.980 5 E CA 0.104 56.486 56.400 -0.031 0.000 1.259 5 E CB 0.692 30.377 29.700 -0.025 0.000 1.112 5 E HN 0.297 nan 8.360 nan 0.000 0.458 6 S N 0.869 116.551 115.700 -0.030 0.000 2.564 6 S HA 0.416 4.887 4.470 0.000 0.000 0.278 6 S C 0.306 174.892 174.600 -0.023 0.000 1.333 6 S CA -0.883 57.303 58.200 -0.023 0.000 1.048 6 S CB 0.902 64.088 63.200 -0.023 0.000 0.900 6 S HN 0.333 nan 8.310 nan 0.000 0.505 7 R N 1.943 122.432 120.500 -0.017 0.000 2.643 7 R HA 0.838 5.178 4.340 0.000 0.000 0.272 7 R C -0.594 175.696 176.300 -0.017 0.000 0.995 7 R CA -1.082 55.007 56.100 -0.018 0.000 1.032 7 R CB 0.668 30.959 30.300 -0.015 0.000 1.126 7 R HN 0.783 nan 8.270 nan 0.000 0.505 8 L N -1.587 119.623 121.223 -0.022 0.000 2.549 8 L HA 0.588 4.928 4.340 0.000 0.000 0.259 8 L C -1.108 175.745 176.870 -0.028 0.000 0.934 8 L CA -1.574 53.253 54.840 -0.022 0.000 0.865 8 L CB 1.791 43.832 42.059 -0.030 0.000 1.352 8 L HN 0.351 nan 8.230 nan 0.000 0.410 9 K N 1.046 121.434 120.400 -0.021 0.000 2.332 9 K HA 0.588 4.908 4.320 0.000 0.000 0.246 9 K C -0.218 176.349 176.600 -0.056 0.000 1.066 9 K CA -0.327 55.938 56.287 -0.037 0.000 0.898 9 K CB 0.775 33.260 32.500 -0.025 0.000 1.192 9 K HN 0.420 nan 8.250 nan 0.000 0.509 10 V N -0.228 119.628 119.914 -0.097 0.000 2.966 10 V HA 0.513 4.633 4.120 0.000 0.000 0.317 10 V C 0.360 176.352 176.094 -0.170 0.000 1.070 10 V CA 0.029 62.255 62.300 -0.122 0.000 1.008 10 V CB 1.567 33.301 31.823 -0.148 0.000 1.070 10 V HN 0.870 nan 8.190 nan 0.000 0.457 11 A N 0.843 123.594 122.820 -0.115 0.000 2.027 11 A HA 0.295 4.615 4.320 0.000 0.000 0.196 11 A C 0.579 178.146 177.584 -0.029 0.000 1.573 11 A CA 0.280 52.296 52.037 -0.036 0.000 1.097 11 A CB -0.109 19.022 19.000 0.218 0.000 1.196 11 A HN 0.869 nan 8.150 nan 0.000 0.462 12 D N 0.182 120.559 120.400 -0.038 0.000 2.356 12 D HA 0.178 4.818 4.640 0.000 0.000 0.258 12 D C 0.177 176.424 176.300 -0.088 0.000 1.279 12 D CA -0.088 53.895 54.000 -0.029 0.000 1.016 12 D CB 0.232 41.018 40.800 -0.023 0.000 1.107 12 D HN 0.058 nan 8.370 nan 0.000 0.544 13 N N -1.506 117.161 118.700 -0.055 0.000 2.181 13 N HA 0.030 4.770 4.740 0.000 0.000 0.207 13 N C 0.932 176.410 175.510 -0.052 0.000 1.182 13 N CA -0.023 52.988 53.050 -0.066 0.000 0.893 13 N CB 0.218 38.684 38.487 -0.036 0.000 1.032 13 N HN 0.251 nan 8.380 nan 0.000 0.513 14 S N 0.368 116.043 115.700 -0.042 0.000 2.622 14 S HA -0.253 4.217 4.470 0.000 0.000 0.317 14 S C 1.411 175.991 174.600 -0.034 0.000 1.271 14 S CA 2.110 60.290 58.200 -0.033 0.000 1.095 14 S CB -0.455 62.723 63.200 -0.036 0.000 0.949 14 S HN 0.755 nan 8.310 nan 0.000 0.467 15 G N -0.698 108.075 108.800 -0.045 0.000 2.189 15 G HA2 0.235 4.195 3.960 0.000 0.000 0.113 15 G HA3 0.235 4.195 3.960 0.000 0.000 0.113 15 G C -0.155 174.716 174.900 -0.047 0.000 1.038 15 G CA 0.124 45.199 45.100 -0.042 0.000 0.704 15 G HN 0.927 nan 8.290 nan 0.000 0.490 16 A N -0.708 122.075 122.820 -0.062 0.000 3.158 16 A HA 1.017 5.337 4.320 0.000 0.000 0.217 16 A C 1.126 178.665 177.584 -0.075 0.000 1.469 16 A CA 0.483 52.482 52.037 -0.062 0.000 0.885 16 A CB 0.803 19.765 19.000 -0.063 0.000 1.662 16 A HN 0.501 nan 8.150 nan 0.000 0.512 17 R N -2.191 118.265 120.500 -0.073 0.000 3.464 17 R HA 0.202 4.542 4.340 0.000 0.000 0.053 17 R C -0.828 175.433 176.300 -0.066 0.000 0.786 17 R CA 0.299 56.353 56.100 -0.076 0.000 2.479 17 R CB 0.654 30.921 30.300 -0.056 0.000 1.406 17 R HN 0.749 nan 8.270 nan 0.000 0.473 18 E N 0.063 120.233 120.200 -0.050 0.000 2.416 18 E HA 0.528 4.878 4.350 0.000 0.000 0.280 18 E C -1.778 174.800 176.600 -0.037 0.000 1.055 18 E CA -0.787 55.589 56.400 -0.041 0.000 0.825 18 E CB 3.487 33.169 29.700 -0.030 0.000 1.312 18 E HN -0.175 nan 8.360 nan 0.000 0.452 19 V N 1.653 121.546 119.914 -0.034 0.000 2.817 19 V HA 0.296 4.416 4.120 0.000 0.000 0.303 19 V C -0.796 175.280 176.094 -0.030 0.000 1.151 19 V CA -0.750 61.530 62.300 -0.033 0.000 0.929 19 V CB 1.764 33.565 31.823 -0.037 0.000 1.030 19 V HN 0.538 nan 8.190 nan 0.000 0.427 20 L N 3.537 124.743 121.223 -0.027 0.000 2.371 20 L HA 0.446 4.786 4.340 0.000 0.000 0.272 20 L C -0.213 176.639 176.870 -0.030 0.000 1.124 20 L CA -0.470 54.353 54.840 -0.027 0.000 0.816 20 L CB 1.567 43.611 42.059 -0.024 0.000 1.129 20 L HN 0.421 nan 8.230 nan 0.000 0.448 21 V N 5.398 125.292 119.914 -0.034 0.000 2.320 21 V HA 0.142 4.262 4.120 0.000 0.000 0.265 21 V C 1.047 177.117 176.094 -0.041 0.000 1.048 21 V CA -0.050 62.227 62.300 -0.039 0.000 0.865 21 V CB 0.648 32.445 31.823 -0.044 0.000 1.043 21 V HN 0.633 nan 8.190 nan 0.000 0.474 22 I N 2.790 123.339 120.570 -0.036 0.000 2.402 22 I HA 0.031 4.201 4.170 0.000 0.000 0.221 22 I C 1.229 177.320 176.117 -0.043 0.000 1.059 22 I CA 0.735 62.014 61.300 -0.036 0.000 1.371 22 I CB -0.023 37.960 38.000 -0.028 0.000 1.182 22 I HN 0.453 nan 8.210 nan 0.000 0.403 23 K N 0.690 121.068 120.400 -0.037 0.000 2.156 23 K HA 0.414 4.734 4.320 0.000 0.000 0.250 23 K C -1.056 175.522 176.600 -0.037 0.000 0.955 23 K CA -0.467 55.797 56.287 -0.039 0.000 0.855 23 K CB 1.776 34.260 32.500 -0.027 0.000 1.101 23 K HN 0.005 nan 8.250 nan 0.000 0.434 24 V N 5.528 125.416 119.914 -0.043 0.000 2.455 24 V HA 0.184 4.304 4.120 0.000 0.000 0.273 24 V C -0.049 176.043 176.094 -0.003 0.000 1.045 24 V CA -0.563 61.723 62.300 -0.023 0.000 0.976 24 V CB 0.211 32.019 31.823 -0.026 0.000 0.993 24 V HN 0.609 nan 8.190 nan 0.000 0.475 25 L N 5.103 126.331 121.223 0.008 0.000 2.331 25 L HA 0.742 5.082 4.340 0.000 0.000 0.278 25 L C 1.155 178.040 176.870 0.024 0.000 1.106 25 L CA 0.507 55.356 54.840 0.015 0.000 0.824 25 L CB 0.505 42.576 42.059 0.020 0.000 1.142 25 L HN 0.857 nan 8.230 nan 0.000 0.443 26 G N 1.602 110.414 108.800 0.020 0.000 4.366 26 G HA2 0.340 4.300 3.960 0.000 0.000 0.194 26 G HA3 0.340 4.300 3.960 0.000 0.000 0.194 26 G C 0.127 175.037 174.900 0.017 0.000 1.275 26 G CA 0.178 45.291 45.100 0.022 0.000 0.847 26 G HN 1.084 nan 8.290 nan 0.000 0.299 27 G N -0.039 108.770 108.800 0.015 0.000 1.932 27 G HA2 0.555 4.516 3.960 0.000 0.000 0.260 27 G HA3 0.555 4.516 3.960 0.000 0.000 0.260 27 G C 0.002 174.910 174.900 0.012 0.000 1.708 27 G CA 0.603 45.710 45.100 0.012 0.000 0.912 27 G HN 1.511 nan 8.290 nan 0.000 0.710 28 S N -0.271 115.433 115.700 0.007 0.000 2.687 28 S HA 0.074 4.544 4.470 0.000 0.000 0.635 28 S C 2.291 176.897 174.600 0.011 0.000 3.241 28 S CA 1.904 60.108 58.200 0.007 0.000 3.447 28 S CB -0.702 62.502 63.200 0.007 0.000 0.333 28 S HN 2.764 nan 8.310 nan 0.000 1.796 29 G N 1.239 110.045 108.800 0.012 0.000 2.738 29 G HA2 -0.425 3.535 3.960 0.000 0.000 0.391 29 G HA3 -0.425 3.535 3.960 0.000 0.000 0.391 29 G C 0.085 175.000 174.900 0.025 0.000 1.049 29 G CA 1.629 46.741 45.100 0.019 0.000 0.855 29 G HN 1.277 nan 8.290 nan 0.000 0.757 30 R N -1.156 119.374 120.500 0.050 0.000 1.806 30 R HA -0.160 4.180 4.340 0.000 0.000 0.296 30 R C 0.489 176.818 176.300 0.048 0.000 1.340 30 R CA 1.417 57.563 56.100 0.076 0.000 1.350 30 R CB -0.166 30.165 30.300 0.052 0.000 3.640 30 R HN 0.745 nan 8.270 nan 0.000 0.361 31 R N 1.867 122.437 120.500 0.117 0.000 2.615 31 R HA 0.195 4.535 4.340 0.000 0.000 0.448 31 R C -1.215 174.568 176.300 -0.860 0.000 1.009 31 R CA -0.258 55.665 56.100 -0.294 0.000 1.111 31 R CB 0.767 30.877 30.300 -0.318 0.000 1.461 31 R HN 0.448 nan 8.270 nan 0.000 0.587 32 Y N -0.640 119.653 120.300 -0.011 0.000 2.480 32 Y HA 0.432 4.982 4.550 0.000 0.000 0.329 32 Y C -0.674 175.215 175.900 -0.018 0.000 1.127 32 Y CA -1.173 56.918 58.100 -0.015 0.000 1.037 32 Y CB 1.853 40.303 38.460 -0.017 0.000 1.320 32 Y HN -0.023 nan 8.280 nan 0.000 0.446 33 A N 3.157 126.034 122.820 0.095 0.000 2.511 33 A HA 0.583 4.903 4.320 0.000 0.000 0.340 33 A C -1.001 176.603 177.584 0.033 0.000 1.396 33 A CA -0.667 51.394 52.037 0.040 0.000 0.887 33 A CB -0.164 18.833 19.000 -0.005 0.000 1.145 33 A HN 0.620 nan 8.150 nan 0.000 0.497 34 N N 2.276 120.994 118.700 0.031 0.000 2.446 34 N HA 0.412 5.152 4.740 0.000 0.000 0.265 34 N C -0.211 175.280 175.510 -0.032 0.000 0.975 34 N CA -0.471 52.576 53.050 -0.005 0.000 0.928 34 N CB 1.129 39.614 38.487 -0.002 0.000 1.160 34 N HN 0.493 nan 8.380 nan 0.000 0.495 35 I N 0.655 121.181 120.570 -0.074 0.000 3.107 35 I HA -0.288 3.882 4.170 0.000 0.000 0.280 35 I C 1.783 177.875 176.117 -0.041 0.000 0.972 35 I CA 1.350 62.592 61.300 -0.096 0.000 2.258 35 I CB -1.000 36.911 38.000 -0.148 0.000 0.922 35 I HN 0.872 nan 8.210 nan 0.000 0.390 36 G N 2.576 111.356 108.800 -0.033 0.000 2.550 36 G HA2 -0.299 3.661 3.960 0.000 0.000 0.233 36 G HA3 -0.299 3.661 3.960 0.000 0.000 0.233 36 G C 0.243 175.210 174.900 0.112 0.000 1.170 36 G CA 0.387 45.539 45.100 0.087 0.000 0.693 36 G HN 0.798 nan 8.290 nan 0.000 0.512 37 D N 0.292 120.720 120.400 0.046 0.000 2.354 37 D HA 0.472 5.112 4.640 0.000 0.000 0.238 37 D C 0.513 176.829 176.300 0.026 0.000 1.250 37 D CA 0.459 54.489 54.000 0.050 0.000 0.911 37 D CB 1.217 42.037 40.800 0.033 0.000 1.163 37 D HN 0.469 nan 8.370 nan 0.000 0.456 38 V N 1.051 120.989 119.914 0.039 0.000 2.531 38 V HA 0.366 4.486 4.120 0.000 0.000 0.301 38 V C 0.003 176.100 176.094 0.004 0.000 1.034 38 V CA -0.817 61.496 62.300 0.021 0.000 0.865 38 V CB 1.900 33.767 31.823 0.074 0.000 0.995 38 V HN 0.222 nan 8.190 nan 0.000 0.424 39 V N 4.625 124.529 119.914 -0.018 0.000 2.732 39 V HA 0.442 4.562 4.120 0.000 0.000 0.310 39 V C 0.076 176.158 176.094 -0.019 0.000 1.053 39 V CA -0.615 61.672 62.300 -0.021 0.000 0.957 39 V CB 2.279 34.082 31.823 -0.034 0.000 1.018 39 V HN 0.589 nan 8.190 nan 0.000 0.452 40 V N 3.654 123.556 119.914 -0.020 0.000 2.219 40 V HA 0.634 4.754 4.120 0.000 0.000 0.267 40 V C 0.508 176.588 176.094 -0.022 0.000 1.266 40 V CA 0.288 62.577 62.300 -0.018 0.000 1.270 40 V CB 0.003 31.818 31.823 -0.014 0.000 1.356 40 V HN 1.001 nan 8.190 nan 0.000 0.490 41 A N 1.977 124.781 122.820 -0.025 0.000 2.793 41 A HA 1.043 5.363 4.320 0.000 0.000 0.236 41 A C 0.267 177.837 177.584 -0.024 0.000 1.242 41 A CA 0.115 52.136 52.037 -0.026 0.000 0.885 41 A CB 1.814 20.795 19.000 -0.031 0.000 1.436 41 A HN 0.547 nan 8.150 nan 0.000 0.483 42 T N -3.761 110.778 114.554 -0.025 0.000 2.654 42 T HA 0.575 4.925 4.350 0.000 0.000 0.289 42 T C -0.774 173.911 174.700 -0.025 0.000 1.062 42 T CA -0.453 61.633 62.100 -0.023 0.000 1.041 42 T CB 0.334 69.190 68.868 -0.020 0.000 1.417 42 T HN 0.855 nan 8.240 nan 0.000 0.510 43 V N 2.393 122.293 119.914 -0.024 0.000 2.508 43 V HA 0.263 4.383 4.120 0.000 0.000 0.281 43 V C 1.270 177.350 176.094 -0.023 0.000 1.041 43 V CA -0.251 62.034 62.300 -0.025 0.000 1.016 43 V CB 0.590 32.398 31.823 -0.024 0.000 0.984 43 V HN 0.863 nan 8.190 nan 0.000 0.478 44 K N 2.416 122.802 120.400 -0.024 0.000 2.361 44 K HA 0.124 4.444 4.320 0.000 0.000 0.196 44 K C -0.346 176.242 176.600 -0.020 0.000 1.039 44 K CA 0.567 56.842 56.287 -0.021 0.000 1.001 44 K CB 0.224 32.711 32.500 -0.020 0.000 0.795 44 K HN 1.052 nan 8.250 nan 0.000 0.495 45 D N -1.221 119.165 120.400 -0.023 0.000 2.720 45 D HA 0.186 4.827 4.640 0.000 0.000 0.230 45 D C -1.645 174.637 176.300 -0.029 0.000 1.057 45 D CA -0.652 53.334 54.000 -0.023 0.000 0.793 45 D CB 0.074 40.861 40.800 -0.021 0.000 2.805 45 D HN -0.034 nan 8.370 nan 0.000 0.464 46 A N 1.482 124.285 122.820 -0.028 0.000 2.427 46 A HA 0.858 5.178 4.320 0.000 0.000 0.298 46 A C 0.745 178.311 177.584 -0.030 0.000 1.036 46 A CA -0.035 51.982 52.037 -0.034 0.000 0.701 46 A CB 1.073 20.053 19.000 -0.033 0.000 1.250 46 A HN 1.514 nan 8.150 nan 0.000 0.412 47 T N 0.232 114.765 114.554 -0.036 0.000 2.205 47 T HA -0.083 4.267 4.350 0.000 0.000 0.424 47 T C -1.785 172.902 174.700 -0.022 0.000 0.946 47 T CA 0.824 62.906 62.100 -0.030 0.000 1.108 47 T CB -1.067 67.781 68.868 -0.033 0.000 1.002 47 T HN 0.579 nan 8.240 nan 0.000 0.537 48 P HA 0.277 nan 4.420 nan 0.000 0.226 48 P C 0.811 178.103 177.300 -0.013 0.000 1.783 48 P CA 0.532 63.623 63.100 -0.014 0.000 0.980 48 P CB -0.677 31.017 31.700 -0.011 0.000 1.967 49 G N 1.558 110.349 108.800 -0.015 0.000 2.295 49 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 49 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 49 G C 0.982 175.874 174.900 -0.014 0.000 1.055 49 G CA -0.133 44.959 45.100 -0.014 0.000 0.922 49 G HN 0.529 nan 8.290 nan 0.000 0.503 50 G N -0.908 107.882 108.800 -0.017 0.000 2.838 50 G HA2 -0.018 3.942 3.960 0.000 0.000 0.215 50 G HA3 -0.018 3.942 3.960 0.000 0.000 0.215 50 G C 1.445 176.337 174.900 -0.014 0.000 1.327 50 G CA 2.803 47.893 45.100 -0.016 0.000 0.802 50 G HN 1.254 nan 8.290 nan 0.000 0.658 51 V N -1.209 118.695 119.914 -0.015 0.000 3.264 51 V HA 0.125 4.245 4.120 0.000 0.000 0.262 51 V C 2.072 178.158 176.094 -0.014 0.000 1.616 51 V CA 0.557 62.850 62.300 -0.013 0.000 1.033 51 V CB 0.791 32.607 31.823 -0.011 0.000 0.865 51 V HN 0.255 nan 8.190 nan 0.000 0.420 52 V N -0.887 119.016 119.914 -0.018 0.000 2.403 52 V HA 0.306 4.426 4.120 0.000 0.000 0.228 52 V C 0.437 176.521 176.094 -0.017 0.000 1.082 52 V CA 0.641 62.930 62.300 -0.019 0.000 1.073 52 V CB -0.442 31.366 31.823 -0.024 0.000 0.696 52 V HN 0.568 nan 8.190 nan 0.000 0.485 53 K N -0.176 120.212 120.400 -0.020 0.000 5.333 53 K HA -0.082 4.238 4.320 0.000 0.000 0.821 53 K C -0.531 176.058 176.600 -0.018 0.000 2.144 53 K CA -0.246 56.030 56.287 -0.018 0.000 1.648 53 K CB -0.197 32.295 32.500 -0.014 0.000 3.100 53 K HN 0.401 nan 8.250 nan 0.000 0.215 54 K N 0.440 120.829 120.400 -0.018 0.000 2.584 54 K HA -0.065 4.255 4.320 0.000 0.000 0.277 54 K C 0.826 177.416 176.600 -0.016 0.000 0.960 54 K CA 1.914 58.190 56.287 -0.018 0.000 0.975 54 K CB 0.008 32.499 32.500 -0.016 0.000 0.885 54 K HN 0.815 nan 8.250 nan 0.000 0.515 55 G N 2.708 111.498 108.800 -0.017 0.000 2.369 55 G HA2 -0.240 3.720 3.960 0.000 0.000 0.286 55 G HA3 -0.240 3.720 3.960 0.000 0.000 0.286 55 G C -0.671 174.220 174.900 -0.015 0.000 0.938 55 G CA 0.201 45.292 45.100 -0.016 0.000 1.271 55 G HN 0.358 nan 8.290 nan 0.000 0.488 56 Q N -0.380 119.410 119.800 -0.016 0.000 2.333 56 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 56 Q C 0.566 176.557 176.000 -0.015 0.000 1.007 56 Q CA -0.842 54.952 55.803 -0.015 0.000 0.810 56 Q CB 2.054 30.783 28.738 -0.016 0.000 1.264 56 Q HN 0.243 nan 8.270 nan 0.000 0.452 57 V N 3.177 123.083 119.914 -0.013 0.000 2.752 57 V HA 0.056 4.176 4.120 0.000 0.000 0.306 57 V C 0.518 176.605 176.094 -0.013 0.000 1.099 57 V CA 0.582 62.874 62.300 -0.013 0.000 1.240 57 V CB 0.232 32.049 31.823 -0.010 0.000 0.887 57 V HN 0.525 nan 8.190 nan 0.000 0.499 58 V N 4.581 124.487 119.914 -0.014 0.000 3.181 58 V HA 0.629 4.749 4.120 0.000 0.000 0.307 58 V C -0.687 175.398 176.094 -0.014 0.000 1.310 58 V CA -1.258 61.032 62.300 -0.015 0.000 1.067 58 V CB 2.703 34.514 31.823 -0.021 0.000 1.081 58 V HN 0.825 nan 8.190 nan 0.000 0.453 59 K N 0.732 121.124 120.400 -0.014 0.000 2.615 59 K HA 0.814 5.134 4.320 0.000 0.000 0.249 59 K C -0.962 175.624 176.600 -0.023 0.000 0.977 59 K CA -0.256 56.024 56.287 -0.012 0.000 0.833 59 K CB 2.237 34.738 32.500 0.002 0.000 1.208 59 K HN 0.971 nan 8.250 nan 0.000 0.443 60 A N 2.113 124.911 122.820 -0.036 0.000 2.532 60 A HA 0.872 5.192 4.320 0.000 0.000 0.290 60 A C -0.937 176.594 177.584 -0.089 0.000 1.143 60 A CA -0.615 51.383 52.037 -0.066 0.000 0.728 60 A CB 1.445 20.405 19.000 -0.067 0.000 1.317 60 A HN 0.300 nan 8.150 nan 0.000 0.414 61 V N -0.836 118.985 119.914 -0.155 0.000 3.182 61 V HA 0.609 4.729 4.120 0.000 0.000 0.311 61 V C -0.388 175.595 176.094 -0.186 0.000 1.221 61 V CA -0.657 61.520 62.300 -0.205 0.000 1.060 61 V CB 1.867 33.415 31.823 -0.459 0.000 1.164 61 V HN 0.733 nan 8.190 nan 0.000 0.466 62 V N 0.358 120.165 119.914 -0.178 0.000 2.439 62 V HA 0.533 4.653 4.120 0.000 0.000 0.282 62 V C 0.291 176.284 176.094 -0.167 0.000 1.039 62 V CA -0.039 62.178 62.300 -0.139 0.000 0.913 62 V CB 1.207 32.977 31.823 -0.088 0.000 0.983 62 V HN 0.628 nan 8.190 nan 0.000 0.460 63 V N 3.425 123.233 119.914 -0.177 0.000 3.331 63 V HA 0.293 4.413 4.120 0.000 0.000 0.259 63 V C 0.301 176.195 176.094 -0.335 0.000 1.735 63 V CA -0.027 62.155 62.300 -0.197 0.000 1.032 63 V CB 0.587 32.330 31.823 -0.134 0.000 0.892 63 V HN 0.843 nan 8.190 nan 0.000 0.384 64 R N 0.851 121.155 120.500 -0.327 0.000 2.539 64 R HA 0.577 4.917 4.340 0.000 0.000 0.295 64 R C -1.261 174.861 176.300 -0.297 0.000 1.138 64 R CA 0.266 56.088 56.100 -0.464 0.000 0.936 64 R CB 1.745 31.938 30.300 -0.178 0.000 1.182 64 R HN 0.197 nan 8.270 nan 0.000 0.459 65 T N 3.046 117.388 114.554 -0.353 0.000 3.109 65 T HA 0.169 4.519 4.350 0.000 0.000 0.311 65 T C 0.022 174.689 174.700 -0.055 0.000 1.011 65 T CA -0.801 61.213 62.100 -0.143 0.000 1.026 65 T CB 0.984 69.783 68.868 -0.114 0.000 1.047 65 T HN 0.591 nan 8.240 nan 0.000 0.448 66 K N 4.142 124.558 120.400 0.027 0.000 2.611 66 K HA 0.170 4.490 4.320 0.000 0.000 0.193 66 K C 1.384 178.017 176.600 0.054 0.000 1.026 66 K CA 0.389 56.724 56.287 0.082 0.000 1.063 66 K CB -0.178 32.370 32.500 0.081 0.000 0.839 66 K HN 0.395 nan 8.250 nan 0.000 0.505 67 R N 0.865 121.378 120.500 0.022 0.000 2.276 67 R HA 0.094 4.434 4.340 0.000 0.000 0.203 67 R C 0.334 176.637 176.300 0.005 0.000 1.017 67 R CA 0.796 56.904 56.100 0.013 0.000 1.010 67 R CB -0.825 29.475 30.300 0.001 0.000 0.900 67 R HN 0.501 nan 8.270 nan 0.000 0.469 68 G N 1.085 109.897 108.800 0.020 0.000 3.396 68 G HA2 -0.210 3.750 3.960 0.000 0.000 0.682 68 G HA3 -0.210 3.750 3.960 0.000 0.000 0.682 68 G C -0.516 174.348 174.900 -0.059 0.000 0.924 68 G CA -0.399 44.711 45.100 0.016 0.000 0.770 68 G HN 0.070 nan 8.290 nan 0.000 0.484 69 V N 4.483 124.368 119.914 -0.049 0.000 2.347 69 V HA 0.458 4.578 4.120 0.000 0.000 0.280 69 V C 0.982 176.977 176.094 -0.165 0.000 1.021 69 V CA -0.833 61.410 62.300 -0.094 0.000 0.847 69 V CB 1.468 33.264 31.823 -0.045 0.000 0.990 69 V HN 0.743 nan 8.190 nan 0.000 0.444 70 R N 3.922 124.259 120.500 -0.272 0.000 2.288 70 R HA 0.342 4.682 4.340 0.000 0.000 0.330 70 R C 0.054 176.273 176.300 -0.135 0.000 1.069 70 R CA -0.478 55.396 56.100 -0.377 0.000 0.941 70 R CB 0.627 30.668 30.300 -0.432 0.000 0.998 70 R HN 0.552 nan 8.270 nan 0.000 0.452 71 R N 4.599 125.076 120.500 -0.039 0.000 2.267 71 R HA 0.099 4.439 4.340 0.000 0.000 0.319 71 R C -1.395 174.925 176.300 0.033 0.000 1.067 71 R CA -1.641 54.470 56.100 0.018 0.000 0.936 71 R CB 0.653 30.987 30.300 0.056 0.000 1.006 71 R HN 0.309 nan 8.270 nan 0.000 0.452 72 P HA -0.234 nan 4.420 nan 0.000 0.220 72 P C -0.196 177.128 177.300 0.040 0.000 1.149 72 P CA 1.364 64.478 63.100 0.023 0.000 0.829 72 P CB 0.138 31.848 31.700 0.017 0.000 0.772 73 D N -1.077 119.353 120.400 0.051 0.000 3.008 73 D HA 0.221 4.861 4.640 0.000 0.000 0.242 73 D C 1.463 177.817 176.300 0.089 0.000 1.222 73 D CA 0.206 54.241 54.000 0.058 0.000 0.883 73 D CB -1.504 39.328 40.800 0.054 0.000 1.110 73 D HN 0.014 nan 8.370 nan 0.000 0.455 74 G N 0.634 109.496 108.800 0.103 0.000 2.424 74 G HA2 -0.355 3.605 3.960 0.000 0.000 0.323 74 G HA3 -0.355 3.605 3.960 0.000 0.000 0.323 74 G C 0.714 175.771 174.900 0.261 0.000 0.949 74 G CA 1.156 46.356 45.100 0.166 0.000 0.769 74 G HN 0.423 nan 8.290 nan 0.000 0.512 75 S N -1.337 114.511 115.700 0.246 0.000 2.686 75 S HA 0.771 5.241 4.470 0.000 0.000 0.270 75 S C -0.607 174.368 174.600 0.626 0.000 1.194 75 S CA -0.322 58.058 58.200 0.298 0.000 0.990 75 S CB 1.035 64.327 63.200 0.154 0.000 1.029 75 S HN 0.242 nan 8.310 nan 0.000 0.560 76 Y N 0.072 120.387 120.300 0.025 0.000 2.470 76 Y HA 0.678 5.228 4.550 0.000 0.000 0.341 76 Y C -0.452 175.477 175.900 0.048 0.000 1.021 76 Y CA -1.414 56.707 58.100 0.034 0.000 1.025 76 Y CB 1.491 39.966 38.460 0.026 0.000 1.266 76 Y HN 0.432 nan 8.280 nan 0.000 0.448 77 I N 3.789 124.463 120.570 0.174 0.000 2.752 77 I HA 0.688 4.858 4.170 0.000 0.000 0.295 77 I C -1.419 174.840 176.117 0.238 0.000 1.219 77 I CA -1.177 60.234 61.300 0.185 0.000 1.030 77 I CB 2.033 40.156 38.000 0.205 0.000 1.259 77 I HN 0.888 nan 8.210 nan 0.000 0.423 78 R N 5.296 125.984 120.500 0.313 0.000 2.829 78 R HA 0.665 5.005 4.340 0.000 0.000 0.267 78 R C -1.656 175.090 176.300 0.742 0.000 1.051 78 R CA -0.769 55.610 56.100 0.466 0.000 0.927 78 R CB 1.726 32.160 30.300 0.224 0.000 1.292 78 R HN 0.464 nan 8.270 nan 0.000 0.445 79 F N -0.770 119.191 119.950 0.018 0.000 2.643 79 F HA 0.259 4.786 4.527 0.000 0.000 0.314 79 F C 0.489 176.300 175.800 0.018 0.000 1.096 79 F CA -1.065 56.945 58.000 0.017 0.000 0.953 79 F CB 1.981 40.991 39.000 0.017 0.000 1.345 79 F HN 0.436 nan 8.300 nan 0.000 0.468 80 D N 0.420 120.929 120.400 0.182 0.000 2.371 80 D HA -0.046 4.594 4.640 0.000 0.000 0.221 80 D C 0.262 176.637 176.300 0.125 0.000 0.986 80 D CA 1.141 55.208 54.000 0.112 0.000 0.899 80 D CB 0.349 41.187 40.800 0.062 0.000 0.902 80 D HN 0.484 nan 8.370 nan 0.000 0.530 81 E N -0.263 120.043 120.200 0.178 0.000 2.450 81 E HA 0.357 4.707 4.350 0.000 0.000 0.272 81 E C -1.430 175.215 176.600 0.075 0.000 0.967 81 E CA -0.766 55.707 56.400 0.122 0.000 0.818 81 E CB 1.297 31.075 29.700 0.130 0.000 1.401 81 E HN -0.137 nan 8.360 nan 0.000 0.450 82 N N 0.207 118.928 118.700 0.035 0.000 2.558 82 N HA 0.616 5.356 4.740 0.000 0.000 0.285 82 N C -1.388 174.112 175.510 -0.016 0.000 1.112 82 N CA -0.487 52.557 53.050 -0.010 0.000 0.857 82 N CB 2.008 40.491 38.487 -0.007 0.000 1.376 82 N HN 0.552 nan 8.380 nan 0.000 0.526 83 A N 0.261 123.059 122.820 -0.036 0.000 2.511 83 A HA 0.870 5.190 4.320 0.000 0.000 0.293 83 A C -1.316 176.231 177.584 -0.062 0.000 1.098 83 A CA -0.542 51.473 52.037 -0.037 0.000 0.643 83 A CB 0.801 19.794 19.000 -0.013 0.000 1.302 83 A HN 0.654 nan 8.150 nan 0.000 0.446 84 C N -2.179 117.082 119.300 -0.065 0.000 3.127 84 C HA 0.775 5.235 4.460 0.000 0.000 0.370 84 C C -1.141 173.798 174.990 -0.086 0.000 3.214 84 C CA 0.102 59.066 59.018 -0.089 0.000 1.228 84 C CB 1.252 28.922 27.740 -0.117 0.000 3.625 84 C HN 1.088 nan 8.230 nan 0.000 0.433 85 V N 1.506 121.351 119.914 -0.115 0.000 2.823 85 V HA 0.549 4.669 4.120 0.000 0.000 0.312 85 V C -0.167 175.868 176.094 -0.098 0.000 1.072 85 V CA -0.380 61.858 62.300 -0.102 0.000 0.937 85 V CB 1.512 33.266 31.823 -0.115 0.000 1.013 85 V HN 0.689 nan 8.190 nan 0.000 0.430 86 I N 2.384 122.913 120.570 -0.068 0.000 3.433 86 I HA 0.363 4.533 4.170 0.000 0.000 0.265 86 I C -0.601 175.492 176.117 -0.040 0.000 1.186 86 I CA 0.186 61.456 61.300 -0.049 0.000 1.008 86 I CB 0.432 38.411 38.000 -0.035 0.000 1.552 86 I HN 0.393 nan 8.210 nan 0.000 0.790 87 I N 0.363 120.924 120.570 -0.015 0.000 2.897 87 I HA 0.217 4.387 4.170 0.000 0.000 0.299 87 I C -0.998 175.132 176.117 0.023 0.000 1.527 87 I CA -0.700 60.608 61.300 0.013 0.000 0.979 87 I CB 1.627 39.647 38.000 0.033 0.000 1.360 87 I HN 0.338 nan 8.210 nan 0.000 0.495 88 R N 3.414 123.936 120.500 0.036 0.000 3.070 88 R HA 0.307 4.647 4.340 0.000 0.000 0.252 88 R C -0.314 176.006 176.300 0.034 0.000 1.370 88 R CA -0.295 55.823 56.100 0.029 0.000 1.482 88 R CB -0.198 30.118 30.300 0.027 0.000 1.220 88 R HN 0.777 nan 8.270 nan 0.000 0.622 89 D N 0.489 120.908 120.400 0.032 0.000 4.246 89 D HA -0.276 4.364 4.640 0.000 0.000 0.260 89 D C -0.233 176.091 176.300 0.040 0.000 1.535 89 D CA 2.178 56.196 54.000 0.031 0.000 2.002 89 D CB -0.772 40.039 40.800 0.019 0.000 1.154 89 D HN 0.463 nan 8.370 nan 0.000 0.686 90 D N 3.278 123.700 120.400 0.037 0.000 2.767 90 D HA 0.196 4.836 4.640 0.000 0.000 0.231 90 D C 0.179 176.520 176.300 0.068 0.000 1.105 90 D CA 0.026 54.047 54.000 0.036 0.000 1.024 90 D CB -0.578 40.237 40.800 0.025 0.000 1.123 90 D HN 0.382 nan 8.370 nan 0.000 0.470 91 K N 0.131 120.595 120.400 0.106 0.000 3.489 91 K HA -0.233 4.087 4.320 0.000 0.000 0.264 91 K C -0.146 176.607 176.600 0.255 0.000 0.808 91 K CA 0.534 56.968 56.287 0.245 0.000 0.586 91 K CB -1.617 30.975 32.500 0.153 0.000 1.625 91 K HN 0.446 nan 8.250 nan 0.000 0.461 92 S N -0.350 115.438 115.700 0.147 0.000 2.498 92 S HA 0.495 4.965 4.470 0.000 0.000 0.317 92 S C -2.181 172.464 174.600 0.076 0.000 1.090 92 S CA -1.853 56.415 58.200 0.113 0.000 1.089 92 S CB 2.227 65.467 63.200 0.067 0.000 0.997 92 S HN -0.098 nan 8.310 nan 0.000 0.470 93 P HA 0.209 nan 4.420 nan 0.000 0.272 93 P C -0.040 177.271 177.300 0.017 0.000 1.248 93 P CA -0.346 62.768 63.100 0.023 0.000 0.799 93 P CB 0.688 32.400 31.700 0.020 0.000 0.997 94 R N -0.601 119.900 120.500 0.002 0.000 2.383 94 R HA 0.155 4.495 4.340 0.000 0.000 0.205 94 R C 2.133 178.432 176.300 -0.002 0.000 0.875 94 R CA 0.524 56.624 56.100 0.001 0.000 1.039 94 R CB -0.641 29.655 30.300 -0.007 0.000 1.267 94 R HN 0.509 nan 8.270 nan 0.000 0.635 95 G N 2.159 110.955 108.800 -0.007 0.000 2.843 95 G HA2 -0.204 3.756 3.960 0.000 0.000 0.205 95 G HA3 -0.204 3.756 3.960 0.000 0.000 0.205 95 G C 1.032 175.934 174.900 0.003 0.000 1.160 95 G CA 1.296 46.390 45.100 -0.010 0.000 0.819 95 G HN 0.442 nan 8.290 nan 0.000 0.516 96 T N -3.067 111.493 114.554 0.010 0.000 10.334 96 T HA -0.393 3.957 4.350 0.000 0.000 0.417 96 T C 0.904 175.619 174.700 0.025 0.000 1.453 96 T CA 2.013 64.122 62.100 0.016 0.000 2.443 96 T CB -0.900 67.976 68.868 0.013 0.000 2.935 96 T HN 0.758 nan 8.240 nan 0.000 1.124 97 R N -0.012 120.505 120.500 0.028 0.000 2.855 97 R HA 0.822 5.162 4.340 0.000 0.000 0.266 97 R C -0.422 175.915 176.300 0.063 0.000 1.034 97 R CA -0.921 55.207 56.100 0.047 0.000 0.944 97 R CB 1.372 31.705 30.300 0.055 0.000 1.219 97 R HN 0.374 nan 8.270 nan 0.000 0.474 98 I N 0.179 120.805 120.570 0.094 0.000 3.944 98 I HA 0.513 4.683 4.170 0.000 0.000 0.259 98 I C -0.228 176.046 176.117 0.262 0.000 1.337 98 I CA -0.505 60.873 61.300 0.129 0.000 1.104 98 I CB 0.800 38.858 38.000 0.098 0.000 1.465 98 I HN 0.553 nan 8.210 nan 0.000 0.564 99 F N -0.405 119.554 119.950 0.015 0.000 2.008 99 F HA 0.447 4.974 4.527 0.000 0.000 0.221 99 F C 0.437 176.255 175.800 0.030 0.000 1.298 99 F CA 0.071 58.082 58.000 0.019 0.000 1.160 99 F CB -0.304 38.706 39.000 0.016 0.000 2.088 99 F HN 0.314 nan 8.300 nan 0.000 0.106 100 G N 2.602 111.459 108.800 0.094 0.000 2.491 100 G HA2 0.427 4.387 3.960 0.000 0.000 0.242 100 G HA3 0.427 4.387 3.960 0.000 0.000 0.242 100 G C -2.404 172.557 174.900 0.103 0.000 1.266 100 G CA -0.663 44.453 45.100 0.026 0.000 0.844 100 G HN 0.235 nan 8.290 nan 0.000 0.571 101 P HA 0.097 nan 4.420 nan 0.000 0.296 101 P C 0.394 177.823 177.300 0.215 0.000 1.358 101 P CA 0.076 63.247 63.100 0.118 0.000 0.876 101 P CB 0.335 32.078 31.700 0.073 0.000 1.471 102 V N -3.736 116.327 119.914 0.249 0.000 4.055 102 V HA 0.658 4.778 4.120 0.000 0.000 0.320 102 V C -1.015 175.242 176.094 0.272 0.000 1.724 102 V CA -0.254 62.194 62.300 0.247 0.000 0.881 102 V CB 0.277 32.153 31.823 0.089 0.000 1.010 102 V HN 0.774 nan 8.190 nan 0.000 0.473 103 A N -0.687 122.218 122.820 0.141 0.000 2.520 103 A HA 0.803 5.123 4.320 0.000 0.000 0.298 103 A C 0.172 177.808 177.584 0.086 0.000 1.051 103 A CA -0.442 51.675 52.037 0.133 0.000 0.690 103 A CB 1.877 20.949 19.000 0.120 0.000 1.281 103 A HN 0.599 nan 8.150 nan 0.000 0.402 104 R N 1.167 121.715 120.500 0.080 0.000 2.261 104 R HA -0.273 4.067 4.340 0.000 0.000 0.241 104 R C 1.539 177.880 176.300 0.068 0.000 1.113 104 R CA 2.453 58.592 56.100 0.065 0.000 0.908 104 R CB -0.826 29.507 30.300 0.054 0.000 0.938 104 R HN 0.916 nan 8.270 nan 0.000 0.427 105 E N -0.202 120.034 120.200 0.061 0.000 3.580 105 E HA -0.358 3.992 4.350 0.000 0.000 0.462 105 E C 1.900 178.562 176.600 0.104 0.000 1.581 105 E CA 2.035 58.474 56.400 0.065 0.000 1.318 105 E CB -1.413 28.314 29.700 0.045 0.000 1.168 105 E HN 0.399 nan 8.360 nan 0.000 0.374 106 L N -0.084 121.227 121.223 0.147 0.000 2.796 106 L HA -0.452 3.889 4.340 0.000 0.000 0.233 106 L C 2.589 179.601 176.870 0.237 0.000 2.625 106 L CA 2.862 57.877 54.840 0.292 0.000 0.742 106 L CB -1.390 40.789 42.059 0.200 0.000 1.936 106 L HN 0.315 nan 8.230 nan 0.000 0.388 107 R N 0.020 120.605 120.500 0.140 0.000 2.191 107 R HA -0.265 4.075 4.340 0.000 0.000 0.248 107 R C 1.872 178.190 176.300 0.031 0.000 1.127 107 R CA 2.477 58.620 56.100 0.070 0.000 0.943 107 R CB -0.870 29.462 30.300 0.053 0.000 0.891 107 R HN 0.629 nan 8.270 nan 0.000 0.439 108 D N -0.006 120.419 120.400 0.041 0.000 2.190 108 D HA -0.148 4.492 4.640 0.000 0.000 0.200 108 D C 0.908 177.205 176.300 -0.004 0.000 0.992 108 D CA 1.473 55.484 54.000 0.018 0.000 0.854 108 D CB -0.050 40.767 40.800 0.029 0.000 0.936 108 D HN 0.336 nan 8.370 nan 0.000 0.462 109 K N 0.424 120.831 120.400 0.011 0.000 2.537 109 K HA 0.129 4.449 4.320 0.000 0.000 0.206 109 K C -1.124 175.274 176.600 -0.337 0.000 1.041 109 K CA -0.383 55.875 56.287 -0.049 0.000 1.090 109 K CB 0.938 33.490 32.500 0.087 0.000 0.833 109 K HN -0.159 nan 8.250 nan 0.000 0.493 110 D N -0.253 119.942 120.400 -0.342 0.000 9.880 110 D HA -0.160 4.480 4.640 0.000 0.000 0.292 110 D C -0.171 175.462 176.300 -1.113 0.000 2.792 110 D CA 0.922 54.569 54.000 -0.589 0.000 2.581 110 D CB -0.837 39.602 40.800 -0.600 0.000 1.070 110 D HN 0.287 nan 8.370 nan 0.000 0.795 111 F N -1.192 118.761 119.950 0.005 0.000 3.267 111 F HA -0.116 4.411 4.527 0.000 0.000 0.419 111 F C 1.966 177.771 175.800 0.009 0.000 0.995 111 F CA -0.377 57.627 58.000 0.006 0.000 0.621 111 F CB -0.744 38.260 39.000 0.005 0.000 1.857 111 F HN 0.300 nan 8.300 nan 0.000 0.434 112 M N 1.199 120.886 119.600 0.144 0.000 4.020 112 M HA -0.503 3.977 4.480 0.000 0.000 0.289 112 M C 1.996 178.361 176.300 0.108 0.000 0.774 112 M CA 2.774 58.133 55.300 0.098 0.000 0.934 112 M CB -1.525 31.106 32.600 0.052 0.000 1.503 112 M HN 0.332 nan 8.290 nan 0.000 0.624 113 K N -0.774 119.683 120.400 0.095 0.000 2.528 113 K HA -0.293 4.027 4.320 0.000 0.000 0.204 113 K C 1.561 178.207 176.600 0.077 0.000 0.852 113 K CA 2.887 59.225 56.287 0.084 0.000 0.955 113 K CB -0.987 31.575 32.500 0.104 0.000 1.245 113 K HN 0.591 nan 8.250 nan 0.000 0.546 114 I N -0.023 120.601 120.570 0.092 0.000 2.339 114 I HA -0.144 4.026 4.170 0.000 0.000 0.245 114 I C 2.192 178.350 176.117 0.067 0.000 1.096 114 I CA 0.766 62.104 61.300 0.064 0.000 1.408 114 I CB -0.520 37.501 38.000 0.035 0.000 1.092 114 I HN 0.122 nan 8.210 nan 0.000 0.423 115 I N 1.912 122.534 120.570 0.086 0.000 2.317 115 I HA -0.453 3.717 4.170 0.000 0.000 0.244 115 I C 2.499 178.652 176.117 0.059 0.000 0.986 115 I CA 2.323 63.669 61.300 0.078 0.000 1.286 115 I CB -0.972 37.078 38.000 0.084 0.000 0.983 115 I HN 0.430 nan 8.210 nan 0.000 0.422 116 S N -0.282 115.450 115.700 0.053 0.000 2.452 116 S HA 0.135 4.605 4.470 0.000 0.000 0.225 116 S C 1.889 176.513 174.600 0.040 0.000 1.057 116 S CA -0.166 58.059 58.200 0.042 0.000 0.949 116 S CB -0.450 62.772 63.200 0.036 0.000 0.836 116 S HN 0.203 nan 8.310 nan 0.000 0.518 117 L N 2.645 123.895 121.223 0.043 0.000 2.085 117 L HA -0.050 4.290 4.340 0.000 0.000 0.218 117 L C 1.738 178.636 176.870 0.046 0.000 1.080 117 L CA 1.572 56.438 54.840 0.043 0.000 0.776 117 L CB -2.210 39.877 42.059 0.046 0.000 0.891 117 L HN 0.503 nan 8.230 nan 0.000 0.437 118 A N 0.548 123.398 122.820 0.051 0.000 2.603 118 A HA 0.016 4.336 4.320 0.000 0.000 0.235 118 A C -0.779 176.829 177.584 0.039 0.000 1.035 118 A CA -0.252 51.818 52.037 0.053 0.000 0.755 118 A CB -0.500 18.535 19.000 0.058 0.000 0.954 118 A HN 0.268 nan 8.150 nan 0.000 0.511 119 P HA -0.075 nan 4.420 nan 0.000 0.218 119 P C 0.255 177.558 177.300 0.004 0.000 1.149 119 P CA 1.333 64.436 63.100 0.005 0.000 0.817 119 P CB 0.289 31.973 31.700 -0.027 0.000 0.785 120 E N -1.090 119.119 120.200 0.015 0.000 2.597 120 E HA 0.284 4.634 4.350 0.000 0.000 0.310 120 E C -1.879 174.745 176.600 0.040 0.000 0.970 120 E CA -0.459 55.950 56.400 0.015 0.000 0.819 120 E CB 2.094 31.789 29.700 -0.008 0.000 1.267 120 E HN -0.360 nan 8.360 nan 0.000 0.411 121 V N 5.717 125.658 119.914 0.045 0.000 2.328 121 V HA 0.406 4.526 4.120 0.000 0.000 0.278 121 V C -0.069 176.065 176.094 0.068 0.000 1.021 121 V CA -0.391 61.952 62.300 0.071 0.000 0.838 121 V CB 0.491 32.354 31.823 0.066 0.000 0.999 121 V HN 0.449 nan 8.190 nan 0.000 0.447 122 I N 0.000 120.627 120.570 0.095 0.000 2.984 122 I HA 0.000 4.170 4.170 0.000 0.000 0.288 122 I CA 0.000 61.346 61.300 0.076 0.000 1.566 122 I CB 0.000 38.002 38.000 0.004 0.000 1.214 122 I HN 0.000 nan 8.210 nan 0.000 0.494