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 1nvj_1_B DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRNH NLGDSVNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 E N 0.795 121.025 120.200 0.050 0.000 2.349 3 E HA 0.627 4.977 4.350 -0.000 0.000 0.265 3 E C -0.030 176.728 176.600 0.264 0.000 1.064 3 E CA 0.181 56.696 56.400 0.191 0.000 0.886 3 E CB 1.083 30.994 29.700 0.351 0.000 1.036 3 E HN 0.477 nan 8.360 nan 0.000 0.413 4 T N 2.141 116.849 114.554 0.257 0.000 2.824 4 T HA 0.371 4.720 4.350 -0.000 0.000 0.282 4 T C -0.700 174.106 174.700 0.176 0.000 0.993 4 T CA -0.836 61.401 62.100 0.227 0.000 0.967 4 T CB 0.983 69.932 68.868 0.135 0.000 0.960 4 T HN 0.239 nan 8.240 nan 0.000 0.441 5 K N 3.618 124.097 120.400 0.132 0.000 2.323 5 K HA 0.593 4.913 4.320 -0.000 0.000 0.259 5 K C -1.312 175.294 176.600 0.011 0.000 0.947 5 K CA -0.774 55.484 56.287 -0.047 0.000 0.819 5 K CB 0.684 32.998 32.500 -0.310 0.000 1.109 5 K HN 0.362 nan 8.250 nan 0.000 0.429 6 I N 4.984 125.556 120.570 0.002 0.000 2.478 6 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 6 I C -0.860 175.267 176.117 0.017 0.000 1.042 6 I CA -0.900 60.420 61.300 0.034 0.000 1.067 6 I CB 1.474 39.506 38.000 0.054 0.000 1.233 6 I HN 0.317 nan 8.210 nan 0.000 0.431 7 V N 6.452 126.383 119.914 0.027 0.000 2.808 7 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 7 V C -0.433 175.692 176.094 0.052 0.000 1.099 7 V CA -0.726 61.587 62.300 0.021 0.000 0.920 7 V CB 2.940 34.759 31.823 -0.007 0.000 1.014 7 V HN 0.397 nan 8.190 nan 0.000 0.425 8 V N 2.566 122.497 119.914 0.028 0.000 2.577 8 V HA 1.022 5.142 4.120 -0.000 0.000 0.303 8 V C 0.355 176.411 176.094 -0.063 0.000 1.042 8 V CA 0.231 62.530 62.300 -0.002 0.000 0.872 8 V CB 1.616 33.372 31.823 -0.112 0.000 0.998 8 V HN 1.232 nan 8.190 nan 0.000 0.423 9 G N 4.707 113.503 108.800 -0.007 0.000 2.523 9 G HA2 0.535 4.494 3.960 -0.000 0.000 0.291 9 G HA3 0.535 4.494 3.960 -0.000 0.000 0.291 9 G C -2.798 172.136 174.900 0.056 0.000 1.450 9 G CA -0.437 44.667 45.100 0.006 0.000 0.790 9 G HN 0.375 nan 8.290 nan 0.000 0.496 10 P HA 0.018 nan 4.420 nan 0.000 0.229 10 P C 0.358 177.689 177.300 0.051 0.000 1.160 10 P CA 0.662 63.797 63.100 0.058 0.000 0.777 10 P CB 0.334 32.066 31.700 0.053 0.000 0.814 11 Q N 1.171 121.002 119.800 0.052 0.000 2.373 11 Q HA 0.283 4.623 4.340 -0.000 0.000 0.255 11 Q C -2.222 173.796 176.000 0.030 0.000 0.980 11 Q CA -1.757 54.068 55.803 0.036 0.000 0.882 11 Q CB -1.067 27.694 28.738 0.037 0.000 1.249 11 Q HN 0.126 nan 8.270 nan 0.000 0.438 12 P HA -0.037 nan 4.420 nan 0.000 0.266 12 P C -1.127 176.140 177.300 -0.055 0.000 1.195 12 P CA 0.011 63.035 63.100 -0.127 0.000 0.768 12 P CB 0.262 31.876 31.700 -0.142 0.000 0.838 13 F N -0.374 119.545 119.950 -0.053 0.000 2.411 13 F HA 0.749 5.276 4.527 -0.000 0.000 0.324 13 F C 0.333 176.068 175.800 -0.108 0.000 1.086 13 F CA -1.231 56.719 58.000 -0.084 0.000 1.028 13 F CB 0.689 39.627 39.000 -0.102 0.000 1.284 13 F HN 0.194 nan 8.300 nan 0.000 0.501 14 S N 0.654 116.436 115.700 0.137 0.000 2.647 14 S HA 0.441 4.911 4.470 -0.000 0.000 0.300 14 S C 0.207 174.803 174.600 -0.007 0.000 1.129 14 S CA -0.675 57.539 58.200 0.025 0.000 1.029 14 S CB 1.405 64.595 63.200 -0.016 0.000 1.007 14 S HN 0.637 nan 8.310 nan 0.000 0.484 15 V N 5.246 125.137 119.914 -0.037 0.000 2.490 15 V HA -0.019 4.101 4.120 -0.000 0.000 0.250 15 V C 2.596 178.652 176.094 -0.063 0.000 1.061 15 V CA 2.438 64.632 62.300 -0.178 0.000 1.064 15 V CB -1.074 30.717 31.823 -0.054 0.000 0.670 15 V HN 0.969 nan 8.190 nan 0.000 0.461 16 G N -0.644 108.144 108.800 -0.020 0.000 2.443 16 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 16 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 16 G C 1.447 176.374 174.900 0.045 0.000 1.131 16 G CA 0.642 45.752 45.100 0.016 0.000 0.775 16 G HN 0.583 nan 8.290 nan 0.000 0.547 17 E N -0.063 120.145 120.200 0.014 0.000 2.230 17 E HA -0.007 4.342 4.350 -0.000 0.000 0.192 17 E C 2.132 178.749 176.600 0.027 0.000 0.987 17 E CA 0.380 56.792 56.400 0.021 0.000 0.841 17 E CB 0.158 29.858 29.700 -0.000 0.000 0.783 17 E HN 0.313 nan 8.360 nan 0.000 0.481 18 E N -0.028 120.159 120.200 -0.021 0.000 2.190 18 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 18 E C 1.632 178.324 176.600 0.152 0.000 0.978 18 E CA 0.406 56.798 56.400 -0.013 0.000 0.839 18 E CB -0.136 29.384 29.700 -0.300 0.000 0.787 18 E HN 0.334 nan 8.360 nan 0.000 0.473 19 Y N 2.250 122.582 120.300 0.054 0.000 2.200 19 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 19 Y C -0.826 175.152 175.900 0.129 0.000 1.137 19 Y CA 1.563 59.741 58.100 0.130 0.000 1.163 19 Y CB -0.930 37.586 38.460 0.094 0.000 0.988 19 Y HN 0.049 nan 8.280 nan 0.000 0.518 20 P HA -0.212 nan 4.420 nan 0.000 0.215 20 P C 0.977 178.307 177.300 0.049 0.000 1.153 20 P CA 2.153 65.318 63.100 0.109 0.000 0.853 20 P CB -0.417 31.378 31.700 0.158 0.000 0.788 21 W N 0.216 121.484 121.300 -0.053 0.000 2.381 21 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 21 W C 1.948 178.408 176.519 -0.098 0.000 1.205 21 W CA 0.858 58.171 57.345 -0.054 0.000 1.285 21 W CB -0.899 28.548 29.460 -0.023 0.000 1.133 21 W HN -0.177 nan 8.180 nan 0.000 0.521 22 L N 1.372 122.616 121.223 0.036 0.000 2.083 22 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 22 L C 2.052 178.692 176.870 -0.384 0.000 1.083 22 L CA 2.549 57.302 54.840 -0.146 0.000 0.752 22 L CB -0.935 41.134 42.059 0.017 0.000 0.899 22 L HN 0.033 nan 8.230 nan 0.000 0.433 23 A N -1.644 120.894 122.820 -0.470 0.000 2.423 23 A HA 0.101 4.421 4.320 -0.000 0.000 0.246 23 A C 1.953 179.369 177.584 -0.279 0.000 1.278 23 A CA 0.308 52.083 52.037 -0.437 0.000 0.903 23 A CB -0.537 18.055 19.000 -0.679 0.000 0.997 23 A HN 0.541 nan 8.150 nan 0.000 0.510 24 E N 0.756 120.778 120.200 -0.296 0.000 2.072 24 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 24 E C 0.594 177.084 176.600 -0.184 0.000 0.985 24 E CA 0.446 56.718 56.400 -0.215 0.000 0.801 24 E CB -0.008 29.543 29.700 -0.248 0.000 0.750 24 E HN 0.561 nan 8.360 nan 0.000 0.452 25 R N 1.529 121.894 120.500 -0.225 0.000 2.389 25 R HA 0.032 4.372 4.340 -0.000 0.000 0.295 25 R C 0.308 176.532 176.300 -0.128 0.000 1.075 25 R CA -0.258 55.739 56.100 -0.171 0.000 1.005 25 R CB 0.664 30.849 30.300 -0.193 0.000 0.987 25 R HN 0.162 nan 8.270 nan 0.000 0.452 26 D N 2.377 122.721 120.400 -0.093 0.000 2.144 26 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 26 D C 1.684 177.937 176.300 -0.077 0.000 0.984 26 D CA 1.446 55.403 54.000 -0.072 0.000 0.834 26 D CB 0.101 40.869 40.800 -0.053 0.000 0.955 26 D HN 0.651 nan 8.370 nan 0.000 0.465 27 E N 0.838 120.988 120.200 -0.083 0.000 2.333 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 27 E C -0.286 176.251 176.600 -0.107 0.000 1.007 27 E CA 0.671 57.019 56.400 -0.086 0.000 0.845 27 E CB -0.255 29.398 29.700 -0.079 0.000 0.766 27 E HN 0.130 nan 8.360 nan 0.000 0.507 28 D N 1.561 121.890 120.400 -0.119 0.000 2.517 28 D HA 0.171 4.811 4.640 -0.000 0.000 0.220 28 D C 0.899 177.129 176.300 -0.116 0.000 1.158 28 D CA 0.093 54.014 54.000 -0.132 0.000 0.992 28 D CB 0.672 41.374 40.800 -0.163 0.000 1.058 28 D HN 0.285 nan 8.370 nan 0.000 0.516 29 G N 0.671 109.406 108.800 -0.108 0.000 2.511 29 G HA2 0.156 4.116 3.960 -0.000 0.000 0.217 29 G HA3 0.156 4.116 3.960 -0.000 0.000 0.217 29 G C 0.583 175.441 174.900 -0.070 0.000 1.133 29 G CA 0.095 45.146 45.100 -0.082 0.000 0.792 29 G HN 0.499 nan 8.290 nan 0.000 0.539 30 A N 0.024 122.789 122.820 -0.091 0.000 2.330 30 A HA 0.680 5.000 4.320 -0.000 0.000 0.313 30 A C -1.263 176.248 177.584 -0.121 0.000 1.124 30 A CA -0.410 51.571 52.037 -0.092 0.000 0.774 30 A CB 2.086 21.032 19.000 -0.091 0.000 1.198 30 A HN 0.245 nan 8.150 nan 0.000 0.465 31 V N 3.232 123.081 119.914 -0.108 0.000 2.483 31 V HA 0.475 4.595 4.120 -0.000 0.000 0.297 31 V C -0.483 175.537 176.094 -0.123 0.000 1.027 31 V CA -0.550 61.690 62.300 -0.100 0.000 0.855 31 V CB 1.469 33.273 31.823 -0.031 0.000 0.995 31 V HN 0.652 nan 8.190 nan 0.000 0.424 32 V N 4.291 124.093 119.914 -0.188 0.000 2.495 32 V HA 0.730 4.849 4.120 -0.000 0.000 0.298 32 V C 0.285 176.311 176.094 -0.113 0.000 1.031 32 V CA -0.260 61.896 62.300 -0.240 0.000 0.871 32 V CB 2.270 33.826 31.823 -0.445 0.000 0.988 32 V HN 1.032 nan 8.190 nan 0.000 0.432 33 T N 1.865 116.401 114.554 -0.029 0.000 2.908 33 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 33 T C -1.143 173.582 174.700 0.041 0.000 1.034 33 T CA -0.613 61.453 62.100 -0.057 0.000 1.010 33 T CB 2.001 70.924 68.868 0.091 0.000 1.068 33 T HN 0.407 nan 8.240 nan 0.000 0.481 34 F N 1.256 121.101 119.950 -0.176 0.000 2.547 34 F HA 0.637 5.164 4.527 -0.000 0.000 0.316 34 F C -0.842 174.950 175.800 -0.015 0.000 1.121 34 F CA -0.377 57.588 58.000 -0.059 0.000 0.911 34 F CB 2.217 41.180 39.000 -0.061 0.000 1.179 34 F HN 0.762 nan 8.300 nan 0.000 0.443 35 T N 4.502 118.544 114.554 -0.854 0.000 2.792 35 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 35 T C -0.149 173.985 174.700 -0.943 0.000 0.990 35 T CA -0.680 61.118 62.100 -0.503 0.000 0.960 35 T CB 1.344 70.194 68.868 -0.031 0.000 0.939 35 T HN 0.883 nan 8.240 nan 0.000 0.439 36 G N 2.589 111.149 108.800 -0.399 0.000 2.416 36 G HA2 0.657 4.617 3.960 -0.000 0.000 0.324 36 G HA3 0.657 4.617 3.960 -0.000 0.000 0.324 36 G C -0.809 174.079 174.900 -0.019 0.000 1.194 36 G CA -0.726 44.319 45.100 -0.091 0.000 0.922 36 G HN 0.533 nan 8.290 nan 0.000 0.467 37 K N 0.864 121.245 120.400 -0.033 0.000 2.238 37 K HA 0.532 4.852 4.320 -0.000 0.000 0.239 37 K C -0.201 176.373 176.600 -0.045 0.000 0.987 37 K CA -0.837 55.424 56.287 -0.043 0.000 0.857 37 K CB 2.655 35.119 32.500 -0.060 0.000 1.154 37 K HN 0.271 nan 8.250 nan 0.000 0.439 38 V N 3.612 123.494 119.914 -0.054 0.000 2.493 38 V HA 0.004 4.124 4.120 -0.000 0.000 0.292 38 V C 0.410 176.443 176.094 -0.102 0.000 1.016 38 V CA 0.053 62.312 62.300 -0.069 0.000 1.097 38 V CB -0.285 31.506 31.823 -0.053 0.000 0.947 38 V HN 0.549 nan 8.190 nan 0.000 0.479 39 R N 3.548 123.934 120.500 -0.190 0.000 2.500 39 R HA 0.227 4.567 4.340 -0.000 0.000 0.275 39 R C 0.396 176.550 176.300 -0.244 0.000 1.051 39 R CA -0.521 55.382 56.100 -0.330 0.000 1.088 39 R CB 0.243 30.022 30.300 -0.868 0.000 1.063 39 R HN 0.696 nan 8.270 nan 0.000 0.511 40 N N 2.564 121.163 118.700 -0.169 0.000 2.663 40 N HA -0.002 4.738 4.740 -0.000 0.000 0.250 40 N C 0.263 175.757 175.510 -0.027 0.000 1.129 40 N CA 0.246 53.257 53.050 -0.064 0.000 0.995 40 N CB 0.046 38.526 38.487 -0.010 0.000 1.324 40 N HN 0.808 nan 8.380 nan 0.000 0.512 41 H N 0.896 119.970 119.070 0.007 0.000 1.811 41 H HA -0.047 4.509 4.556 -0.000 0.000 0.116 41 H C 0.023 175.346 175.328 -0.008 0.000 0.940 41 H CA -0.328 55.720 56.048 0.001 0.000 0.424 41 H CB -0.679 29.084 29.762 0.003 0.000 0.324 41 H HN 0.317 nan 8.280 nan 0.000 0.220 42 N N 1.594 120.351 118.700 0.096 0.000 2.272 42 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 42 N C 1.495 177.016 175.510 0.018 0.000 1.014 42 N CA 1.914 54.999 53.050 0.058 0.000 0.870 42 N CB 0.277 38.734 38.487 -0.050 0.000 0.975 42 N HN 0.370 nan 8.380 nan 0.000 0.433 43 L N -2.101 119.130 121.223 0.015 0.000 2.488 43 L HA 0.333 4.673 4.340 -0.000 0.000 0.186 43 L C 1.969 178.858 176.870 0.031 0.000 1.124 43 L CA 0.625 55.471 54.840 0.009 0.000 0.838 43 L CB -0.542 41.522 42.059 0.009 0.000 1.107 43 L HN 0.196 nan 8.230 nan 0.000 0.494 44 G N -0.141 108.687 108.800 0.048 0.000 2.900 44 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.223 44 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.223 44 G C 0.381 175.302 174.900 0.036 0.000 1.293 44 G CA 0.351 45.482 45.100 0.052 0.000 0.792 44 G HN 0.325 nan 8.290 nan 0.000 0.527 45 D N 1.032 121.449 120.400 0.028 0.000 2.228 45 D HA 0.416 5.055 4.640 -0.000 0.000 0.259 45 D C 1.322 177.641 176.300 0.032 0.000 1.249 45 D CA 0.693 54.709 54.000 0.026 0.000 0.997 45 D CB 0.073 40.886 40.800 0.021 0.000 1.151 45 D HN 0.336 nan 8.370 nan 0.000 0.536 46 S N -0.764 114.956 115.700 0.034 0.000 2.612 46 S HA 0.089 4.559 4.470 -0.000 0.000 0.253 46 S C -0.050 174.588 174.600 0.063 0.000 1.346 46 S CA -0.693 57.533 58.200 0.043 0.000 0.976 46 S CB 0.702 63.925 63.200 0.038 0.000 0.949 46 S HN 0.193 nan 8.310 nan 0.000 0.584 47 V N 3.393 123.361 119.914 0.090 0.000 2.322 47 V HA 0.229 4.349 4.120 -0.000 0.000 0.258 47 V C 0.036 176.272 176.094 0.237 0.000 1.074 47 V CA -0.723 61.673 62.300 0.161 0.000 0.909 47 V CB -0.848 31.082 31.823 0.180 0.000 1.090 47 V HN 0.807 nan 8.190 nan 0.000 0.486 48 N N 3.642 122.437 118.700 0.159 0.000 2.485 48 N HA 0.740 5.480 4.740 -0.000 0.000 0.280 48 N C -0.258 175.172 175.510 -0.132 0.000 1.205 48 N CA -0.638 52.483 53.050 0.118 0.000 0.959 48 N CB 1.247 39.754 38.487 0.033 0.000 1.206 48 N HN 0.541 nan 8.380 nan 0.000 0.545 49 A N -0.023 122.480 122.820 -0.529 0.000 2.354 49 A HA 0.428 4.748 4.320 -0.000 0.000 0.269 49 A C -0.323 176.958 177.584 -0.505 0.000 1.109 49 A CA -0.616 50.800 52.037 -1.035 0.000 0.800 49 A CB -0.146 17.986 19.000 -1.446 0.000 1.045 49 A HN 0.707 nan 8.150 nan 0.000 0.489 50 L N 2.182 123.136 121.223 -0.449 0.000 2.361 50 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 50 L C 0.112 176.823 176.870 -0.265 0.000 1.113 50 L CA 0.978 55.650 54.840 -0.279 0.000 0.849 50 L CB 0.649 42.583 42.059 -0.207 0.000 1.155 50 L HN 0.618 nan 8.230 nan 0.000 0.452 51 T N 6.873 121.317 114.554 -0.184 0.000 2.772 51 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 51 T C -0.225 174.439 174.700 -0.060 0.000 0.994 51 T CA -0.339 61.693 62.100 -0.114 0.000 0.951 51 T CB 0.507 69.330 68.868 -0.075 0.000 0.933 51 T HN 0.408 nan 8.240 nan 0.000 0.447 52 L N 3.757 124.970 121.223 -0.016 0.000 2.307 52 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 52 L C 0.277 177.230 176.870 0.138 0.000 1.023 52 L CA -0.675 54.194 54.840 0.049 0.000 0.810 52 L CB 1.488 43.570 42.059 0.038 0.000 1.231 52 L HN 0.606 nan 8.230 nan 0.000 0.423 53 E N 1.508 121.827 120.200 0.199 0.000 2.244 53 E HA 0.425 4.775 4.350 -0.000 0.000 0.266 53 E C -1.291 175.441 176.600 0.220 0.000 0.914 53 E CA -0.735 55.775 56.400 0.184 0.000 0.794 53 E CB 2.462 32.221 29.700 0.098 0.000 1.210 53 E HN 0.648 nan 8.360 nan 0.000 0.414 54 H N -1.422 117.614 119.070 -0.057 0.000 2.824 54 H HA 0.457 5.012 4.556 -0.000 0.000 0.345 54 H C -1.342 173.747 175.328 -0.398 0.000 1.252 54 H CA -1.019 54.902 56.048 -0.212 0.000 1.246 54 H CB 0.818 30.512 29.762 -0.114 0.000 1.908 54 H HN 0.388 nan 8.280 nan 0.000 0.601 55 Y N 0.348 120.432 120.300 -0.360 0.000 2.491 55 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 55 Y C -2.385 173.272 175.900 -0.405 0.000 0.969 55 Y CA -2.984 54.901 58.100 -0.357 0.000 1.241 55 Y CB 0.784 39.128 38.460 -0.194 0.000 1.105 55 Y HN 0.503 nan 8.280 nan 0.000 0.503 56 P HA 0.020 nan 4.420 nan 0.000 0.262 56 P C 1.053 178.348 177.300 -0.009 0.000 1.182 56 P CA 1.767 64.759 63.100 -0.181 0.000 0.761 56 P CB 0.834 32.456 31.700 -0.130 0.000 0.795 57 G N 2.881 111.719 108.800 0.063 0.000 3.329 57 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.220 57 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.220 57 G C 1.239 176.158 174.900 0.031 0.000 1.358 57 G CA 0.488 45.614 45.100 0.042 0.000 0.856 57 G HN 0.461 nan 8.290 nan 0.000 0.551 58 M N 0.498 120.107 119.600 0.016 0.000 2.175 58 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 58 M C 2.707 178.997 176.300 -0.016 0.000 1.063 58 M CA 2.310 57.602 55.300 -0.013 0.000 1.119 58 M CB -0.444 32.123 32.600 -0.055 0.000 1.377 58 M HN 0.437 nan 8.290 nan 0.000 0.415 59 T N 0.045 114.603 114.554 0.006 0.000 2.737 59 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 59 T C 1.538 176.230 174.700 -0.013 0.000 1.038 59 T CA 1.409 63.465 62.100 -0.073 0.000 1.144 59 T CB -0.190 68.602 68.868 -0.128 0.000 0.866 59 T HN 0.370 nan 8.240 nan 0.000 0.434 60 E N 0.886 121.115 120.200 0.048 0.000 2.110 60 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 60 E C 2.125 178.753 176.600 0.046 0.000 0.988 60 E CA 0.843 57.278 56.400 0.059 0.000 0.804 60 E CB -0.082 29.660 29.700 0.069 0.000 0.745 60 E HN 0.406 nan 8.360 nan 0.000 0.458 61 K N 0.536 120.955 120.400 0.032 0.000 2.026 61 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 61 K C 2.078 178.695 176.600 0.028 0.000 1.048 61 K CA 1.339 57.641 56.287 0.025 0.000 0.929 61 K CB -0.154 32.352 32.500 0.011 0.000 0.713 61 K HN 0.137 nan 8.250 nan 0.000 0.439 62 A N 1.248 124.078 122.820 0.017 0.000 1.902 62 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 62 A C 2.134 179.754 177.584 0.059 0.000 1.181 62 A CA 1.368 53.420 52.037 0.026 0.000 0.623 62 A CB -0.683 18.319 19.000 0.002 0.000 0.818 62 A HN 0.330 nan 8.150 nan 0.000 0.443 63 L N -0.719 120.546 121.223 0.070 0.000 2.012 63 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 63 L C 3.124 180.052 176.870 0.097 0.000 1.073 63 L CA 1.227 56.129 54.840 0.104 0.000 0.748 63 L CB -0.700 41.432 42.059 0.121 0.000 0.891 63 L HN 0.454 nan 8.230 nan 0.000 0.431 64 A N -0.065 122.802 122.820 0.077 0.000 1.908 64 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 64 A C 2.157 179.785 177.584 0.074 0.000 1.181 64 A CA 1.900 53.981 52.037 0.072 0.000 0.627 64 A CB -0.449 18.584 19.000 0.055 0.000 0.818 64 A HN 0.491 nan 8.150 nan 0.000 0.445 65 E N -0.676 119.564 120.200 0.067 0.000 2.152 65 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 65 E C 1.793 178.447 176.600 0.091 0.000 0.983 65 E CA 0.831 57.270 56.400 0.064 0.000 0.818 65 E CB -0.202 29.525 29.700 0.045 0.000 0.758 65 E HN 0.706 nan 8.360 nan 0.000 0.467 66 I N 0.414 121.052 120.570 0.113 0.000 2.252 66 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 66 I C 2.219 178.473 176.117 0.228 0.000 1.102 66 I CA 0.727 62.127 61.300 0.166 0.000 1.385 66 I CB -0.047 38.046 38.000 0.154 0.000 1.064 66 I HN -0.017 nan 8.210 nan 0.000 0.414 67 V N 0.561 120.578 119.914 0.171 0.000 2.358 67 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 67 V C 2.046 178.221 176.094 0.135 0.000 1.047 67 V CA 1.845 64.243 62.300 0.164 0.000 1.035 67 V CB -0.644 31.255 31.823 0.126 0.000 0.658 67 V HN 0.387 nan 8.190 nan 0.000 0.452 68 D N -0.121 120.341 120.400 0.102 0.000 2.104 68 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 68 D C 2.186 178.518 176.300 0.054 0.000 0.994 68 D CA 1.642 55.683 54.000 0.068 0.000 0.830 68 D CB -0.175 40.654 40.800 0.049 0.000 0.959 68 D HN 0.474 nan 8.370 nan 0.000 0.452 69 E N 0.900 121.148 120.200 0.080 0.000 2.077 69 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 69 E C 1.867 178.442 176.600 -0.041 0.000 0.989 69 E CA 1.485 57.912 56.400 0.044 0.000 0.800 69 E CB -0.400 29.378 29.700 0.131 0.000 0.746 69 E HN 0.165 nan 8.360 nan 0.000 0.452 70 A N 0.606 123.484 122.820 0.097 0.000 1.933 70 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 70 A C 2.203 179.851 177.584 0.107 0.000 1.175 70 A CA 1.558 53.645 52.037 0.084 0.000 0.628 70 A CB -0.440 18.754 19.000 0.324 0.000 0.814 70 A HN 0.206 nan 8.150 nan 0.000 0.444 71 R N -0.396 120.148 120.500 0.074 0.000 2.189 71 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 71 R C 1.455 177.741 176.300 -0.023 0.000 1.074 71 R CA 1.303 57.434 56.100 0.052 0.000 0.991 71 R CB -0.353 29.976 30.300 0.048 0.000 0.883 71 R HN 0.703 nan 8.270 nan 0.000 0.457 72 N N 0.199 118.851 118.700 -0.080 0.000 2.459 72 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 72 N C 1.324 176.681 175.510 -0.255 0.000 1.046 72 N CA 0.592 53.560 53.050 -0.137 0.000 0.904 72 N CB 0.163 38.571 38.487 -0.132 0.000 0.964 72 N HN 0.160 nan 8.380 nan 0.000 0.444 73 R N -1.209 119.049 120.500 -0.403 0.000 2.250 73 R HA 0.166 4.506 4.340 -0.000 0.000 0.194 73 R C -0.191 175.590 176.300 -0.865 0.000 0.927 73 R CA 0.307 55.927 56.100 -0.800 0.000 1.052 73 R CB 0.582 29.997 30.300 -1.476 0.000 1.055 73 R HN 0.112 nan 8.270 nan 0.000 0.537 74 W N 1.767 122.997 121.300 -0.116 0.000 2.936 74 W HA 0.338 4.997 4.660 -0.000 0.000 0.338 74 W C -2.551 173.946 176.519 -0.036 0.000 1.121 74 W CA -2.506 54.802 57.345 -0.062 0.000 1.209 74 W CB 1.266 30.691 29.460 -0.058 0.000 1.420 74 W HN -0.278 nan 8.180 nan 0.000 0.516 75 P HA 0.244 nan 4.420 nan 0.000 0.266 75 P C -0.496 176.866 177.300 0.104 0.000 1.586 75 P CA 0.322 63.497 63.100 0.125 0.000 1.088 75 P CB 0.370 32.143 31.700 0.121 0.000 1.584 76 L N 2.147 123.420 121.223 0.082 0.000 2.334 76 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 76 L C 1.498 178.368 176.870 -0.000 0.000 1.036 76 L CA -0.560 54.305 54.840 0.041 0.000 0.807 76 L CB 1.666 43.762 42.059 0.062 0.000 1.231 76 L HN 0.296 nan 8.230 nan 0.000 0.438 77 G N 1.361 110.138 108.800 -0.039 0.000 3.411 77 G HA2 0.273 4.232 3.960 -0.000 0.000 0.186 77 G HA3 0.273 4.232 3.960 -0.000 0.000 0.186 77 G C 0.007 174.864 174.900 -0.072 0.000 1.766 77 G CA -0.590 44.468 45.100 -0.069 0.000 0.971 77 G HN 0.470 nan 8.290 nan 0.000 0.590 78 R N -0.641 119.774 120.500 -0.142 0.000 2.537 78 R HA 0.419 4.759 4.340 -0.000 0.000 0.280 78 R C -1.092 175.188 176.300 -0.035 0.000 1.058 78 R CA -0.021 55.986 56.100 -0.155 0.000 1.057 78 R CB 1.171 31.198 30.300 -0.455 0.000 0.973 78 R HN 0.111 nan 8.270 nan 0.000 0.438 79 V N 2.360 122.329 119.914 0.092 0.000 2.638 79 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 79 V C -0.297 175.935 176.094 0.230 0.000 1.052 79 V CA -0.620 61.750 62.300 0.116 0.000 0.885 79 V CB 2.431 34.309 31.823 0.090 0.000 0.999 79 V HN 0.776 nan 8.190 nan 0.000 0.424 80 T N 3.835 118.504 114.554 0.191 0.000 2.841 80 T HA 0.682 5.032 4.350 -0.000 0.000 0.283 80 T C -0.872 173.886 174.700 0.098 0.000 1.000 80 T CA -0.422 61.801 62.100 0.206 0.000 0.977 80 T CB 1.747 70.824 68.868 0.350 0.000 0.979 80 T HN 0.363 nan 8.240 nan 0.000 0.446 81 V N 4.813 124.785 119.914 0.096 0.000 2.482 81 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 81 V C -0.660 175.483 176.094 0.080 0.000 1.026 81 V CA -0.698 61.647 62.300 0.074 0.000 0.856 81 V CB 1.421 33.301 31.823 0.096 0.000 1.001 81 V HN 0.795 nan 8.190 nan 0.000 0.424 82 I N 4.499 125.095 120.570 0.044 0.000 2.465 82 I HA 0.547 4.716 4.170 -0.000 0.000 0.291 82 I C -0.858 175.250 176.117 -0.017 0.000 1.014 82 I CA -0.562 60.716 61.300 -0.036 0.000 1.093 82 I CB 1.979 39.825 38.000 -0.257 0.000 1.267 82 I HN 0.572 nan 8.210 nan 0.000 0.431 83 H N 6.225 125.313 119.070 0.030 0.000 2.689 83 H HA 0.430 4.986 4.556 -0.000 0.000 0.346 83 H C -1.088 174.311 175.328 0.118 0.000 1.037 83 H CA -0.705 55.396 56.048 0.089 0.000 1.234 83 H CB 2.134 31.992 29.762 0.161 0.000 1.572 83 H HN 0.572 nan 8.280 nan 0.000 0.524 84 R N 3.963 124.638 120.500 0.292 0.000 2.531 84 R HA 0.462 4.801 4.340 -0.000 0.000 0.273 84 R C 0.022 176.484 176.300 0.270 0.000 1.070 84 R CA -0.306 55.950 56.100 0.260 0.000 1.112 84 R CB 0.567 30.994 30.300 0.212 0.000 1.049 84 R HN 0.644 nan 8.270 nan 0.000 0.508 85 I N -0.752 119.915 120.570 0.161 0.000 3.457 85 I HA 0.851 5.021 4.170 -0.000 0.000 0.307 85 I C 0.308 176.471 176.117 0.077 0.000 1.138 85 I CA -0.608 60.772 61.300 0.133 0.000 0.974 85 I CB 1.798 39.889 38.000 0.152 0.000 1.324 85 I HN 0.809 nan 8.210 nan 0.000 0.485 86 G N 1.283 110.122 108.800 0.065 0.000 2.482 86 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 86 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 86 G C -0.858 174.026 174.900 -0.028 0.000 1.271 86 G CA 0.028 45.146 45.100 0.031 0.000 0.944 86 G HN 1.078 nan 8.290 nan 0.000 0.568 87 E N 0.135 120.303 120.200 -0.053 0.000 2.167 87 E HA 0.589 4.939 4.350 -0.000 0.000 0.284 87 E C -0.283 176.178 176.600 -0.231 0.000 1.016 87 E CA -0.412 55.889 56.400 -0.165 0.000 0.817 87 E CB 0.307 29.935 29.700 -0.119 0.000 1.080 87 E HN 0.489 nan 8.360 nan 0.000 0.397 88 L N 4.300 125.291 121.223 -0.386 0.000 2.388 88 L HA 0.593 4.933 4.340 -0.000 0.000 0.264 88 L C -1.088 175.478 176.870 -0.506 0.000 0.998 88 L CA -0.916 53.743 54.840 -0.301 0.000 0.817 88 L CB 1.534 43.510 42.059 -0.140 0.000 1.338 88 L HN 0.580 nan 8.230 nan 0.000 0.414 89 W N 0.728 122.002 121.300 -0.043 0.000 2.799 89 W HA 0.525 5.185 4.660 -0.000 0.000 0.349 89 W C -2.308 174.177 176.519 -0.057 0.000 1.100 89 W CA -1.887 55.431 57.345 -0.045 0.000 1.174 89 W CB 0.851 30.285 29.460 -0.042 0.000 1.427 89 W HN 0.114 nan 8.180 nan 0.000 0.547 90 P HA 0.053 nan 4.420 nan 0.000 0.260 90 P C 0.770 178.103 177.300 0.054 0.000 1.172 90 P CA 2.310 65.456 63.100 0.077 0.000 0.760 90 P CB 0.223 31.966 31.700 0.073 0.000 0.773 91 G N 2.433 111.234 108.800 0.002 0.000 2.258 91 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.233 91 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.233 91 G C -0.087 174.791 174.900 -0.036 0.000 1.006 91 G CA -0.349 44.739 45.100 -0.019 0.000 0.620 91 G HN 0.499 nan 8.290 nan 0.000 0.511 92 D N 2.059 122.449 120.400 -0.017 0.000 2.425 92 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 92 D C 0.668 176.901 176.300 -0.111 0.000 1.147 92 D CA 0.266 54.228 54.000 -0.063 0.000 0.879 92 D CB 0.626 41.414 40.800 -0.021 0.000 1.179 92 D HN 0.534 nan 8.370 nan 0.000 0.456 93 E N 1.671 121.744 120.200 -0.212 0.000 2.265 93 E HA 0.126 4.476 4.350 -0.000 0.000 0.272 93 E C 1.013 177.499 176.600 -0.190 0.000 1.067 93 E CA -0.035 56.223 56.400 -0.238 0.000 0.900 93 E CB 0.865 30.277 29.700 -0.480 0.000 1.017 93 E HN 0.512 nan 8.360 nan 0.000 0.431 94 I N 0.315 120.914 120.570 0.049 0.000 4.323 94 I HA 0.280 4.450 4.170 -0.000 0.000 0.328 94 I C 0.070 176.174 176.117 -0.023 0.000 1.310 94 I CA -0.194 61.140 61.300 0.055 0.000 1.186 94 I CB 1.099 39.049 38.000 -0.083 0.000 1.130 94 I HN 0.222 nan 8.210 nan 0.000 0.411 95 V N 1.203 121.165 119.914 0.080 0.000 2.932 95 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 95 V C -2.211 173.914 176.094 0.051 0.000 1.147 95 V CA -0.599 61.623 62.300 -0.130 0.000 0.951 95 V CB 2.724 34.395 31.823 -0.252 0.000 1.031 95 V HN 0.225 nan 8.190 nan 0.000 0.426 96 F N 6.016 125.779 119.950 -0.311 0.000 2.557 96 F HA 0.812 5.339 4.527 -0.000 0.000 0.316 96 F C -1.253 174.496 175.800 -0.085 0.000 1.141 96 F CA -0.510 57.334 58.000 -0.259 0.000 0.922 96 F CB 2.031 40.656 39.000 -0.625 0.000 1.194 96 F HN 0.362 nan 8.300 nan 0.000 0.443 97 V N 5.260 124.816 119.914 -0.597 0.000 2.483 97 V HA 0.788 4.907 4.120 -0.000 0.000 0.297 97 V C -0.031 175.629 176.094 -0.724 0.000 1.027 97 V CA -0.543 61.482 62.300 -0.458 0.000 0.855 97 V CB 1.517 33.271 31.823 -0.115 0.000 0.995 97 V HN 0.997 nan 8.190 nan 0.000 0.424 98 G N 3.396 111.852 108.800 -0.573 0.000 2.513 98 G HA2 0.715 4.675 3.960 -0.000 0.000 0.317 98 G HA3 0.715 4.675 3.960 -0.000 0.000 0.317 98 G C -1.468 173.356 174.900 -0.127 0.000 1.277 98 G CA -0.532 44.366 45.100 -0.337 0.000 0.955 98 G HN 0.572 nan 8.290 nan 0.000 0.484 99 V N 0.922 120.764 119.914 -0.120 0.000 2.888 99 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 99 V C 0.138 176.159 176.094 -0.122 0.000 1.114 99 V CA -0.692 61.549 62.300 -0.099 0.000 0.940 99 V CB 2.172 33.925 31.823 -0.116 0.000 1.021 99 V HN 1.161 nan 8.190 nan 0.000 0.426 100 T N -0.093 114.395 114.554 -0.111 0.000 2.916 100 T HA 0.907 5.257 4.350 -0.000 0.000 0.292 100 T C -0.477 174.160 174.700 -0.105 0.000 1.064 100 T CA -0.703 61.321 62.100 -0.127 0.000 1.011 100 T CB 2.070 70.850 68.868 -0.147 0.000 1.152 100 T HN 0.947 nan 8.240 nan 0.000 0.510 101 S N -1.427 114.205 115.700 -0.113 0.000 2.636 101 S HA 0.631 5.101 4.470 -0.000 0.000 0.266 101 S C 0.809 175.316 174.600 -0.155 0.000 1.147 101 S CA -0.043 58.097 58.200 -0.100 0.000 0.815 101 S CB 0.728 63.894 63.200 -0.057 0.000 1.119 101 S HN 1.329 nan 8.310 nan 0.000 0.470 102 A N 0.964 123.632 122.820 -0.254 0.000 1.975 102 A HA 0.254 4.573 4.320 -0.000 0.000 0.215 102 A C 0.474 177.771 177.584 -0.478 0.000 1.170 102 A CA 0.780 52.566 52.037 -0.418 0.000 0.656 102 A CB -0.443 18.197 19.000 -0.600 0.000 0.821 102 A HN 0.767 nan 8.150 nan 0.000 0.449 103 H N -0.946 118.127 119.070 0.005 0.000 2.469 103 H HA 0.310 4.866 4.556 -0.000 0.000 0.342 103 H C 1.026 176.359 175.328 0.009 0.000 1.115 103 H CA -0.047 56.013 56.048 0.020 0.000 1.204 103 H CB 1.173 30.961 29.762 0.045 0.000 1.492 103 H HN 0.477 nan 8.280 nan 0.000 0.499 104 R N 1.188 121.768 120.500 0.134 0.000 2.092 104 R HA -0.127 4.212 4.340 -0.000 0.000 0.231 104 R C 1.718 178.128 176.300 0.183 0.000 1.119 104 R CA 1.685 57.842 56.100 0.095 0.000 0.970 104 R CB -0.210 30.182 30.300 0.153 0.000 0.864 104 R HN 0.369 nan 8.270 nan 0.000 0.440 105 S N 0.446 116.272 115.700 0.211 0.000 2.365 105 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 105 S C 1.934 176.589 174.600 0.092 0.000 1.039 105 S CA 1.862 60.175 58.200 0.189 0.000 1.033 105 S CB -0.324 62.961 63.200 0.141 0.000 0.887 105 S HN 0.576 nan 8.310 nan 0.000 0.447 106 S N 1.303 117.050 115.700 0.078 0.000 2.359 106 S HA -0.066 4.403 4.470 -0.000 0.000 0.224 106 S C 2.210 176.632 174.600 -0.297 0.000 1.035 106 S CA 1.194 59.350 58.200 -0.072 0.000 1.018 106 S CB -0.745 62.555 63.200 0.168 0.000 0.876 106 S HN 0.707 nan 8.310 nan 0.000 0.448 107 A N 0.697 123.416 122.820 -0.169 0.000 1.902 107 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 107 A C 1.908 179.320 177.584 -0.286 0.000 1.181 107 A CA 1.237 53.123 52.037 -0.252 0.000 0.623 107 A CB -0.927 17.910 19.000 -0.272 0.000 0.818 107 A HN 0.488 nan 8.150 nan 0.000 0.443 108 F N -0.009 119.843 119.950 -0.164 0.000 2.102 108 F HA -0.177 4.349 4.527 -0.000 0.000 0.298 108 F C 2.595 178.259 175.800 -0.227 0.000 1.105 108 F CA 1.812 59.728 58.000 -0.140 0.000 1.239 108 F CB -0.126 38.829 39.000 -0.075 0.000 0.991 108 F HN 0.289 nan 8.300 nan 0.000 0.474 109 E N -0.048 120.056 120.200 -0.159 0.000 2.072 109 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 109 E C 2.309 178.452 176.600 -0.763 0.000 0.985 109 E CA 0.919 57.106 56.400 -0.355 0.000 0.801 109 E CB -0.281 29.228 29.700 -0.319 0.000 0.750 109 E HN 0.384 nan 8.360 nan 0.000 0.452 110 A N 1.091 123.211 122.820 -1.166 0.000 1.898 110 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 110 A C 2.418 179.856 177.584 -0.244 0.000 1.181 110 A CA 1.618 53.110 52.037 -0.908 0.000 0.620 110 A CB -1.161 17.465 19.000 -0.623 0.000 0.819 110 A HN 0.362 nan 8.150 nan 0.000 0.442 111 G N -0.811 107.869 108.800 -0.201 0.000 2.440 111 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 111 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 111 G C 1.631 176.498 174.900 -0.053 0.000 1.154 111 G CA 1.104 46.150 45.100 -0.090 0.000 0.767 111 G HN 0.631 nan 8.290 nan 0.000 0.552 112 Q N -0.982 118.790 119.800 -0.046 0.000 2.079 112 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 112 Q C 2.216 178.245 176.000 0.048 0.000 0.974 112 Q CA 1.044 56.826 55.803 -0.035 0.000 0.840 112 Q CB -0.254 28.482 28.738 -0.003 0.000 0.898 112 Q HN 0.535 nan 8.270 nan 0.000 0.430 113 F N 1.240 121.191 119.950 0.002 0.000 2.095 113 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 113 F C 1.874 177.821 175.800 0.246 0.000 1.104 113 F CA 1.443 59.572 58.000 0.215 0.000 1.232 113 F CB -0.107 39.077 39.000 0.306 0.000 0.987 113 F HN -0.031 nan 8.300 nan 0.000 0.475 114 I N -0.416 120.321 120.570 0.279 0.000 2.226 114 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 114 I C 2.391 178.534 176.117 0.044 0.000 1.100 114 I CA 1.007 62.412 61.300 0.174 0.000 1.374 114 I CB -0.445 37.657 38.000 0.171 0.000 1.057 114 I HN 0.227 nan 8.210 nan 0.000 0.413 115 M N 0.042 119.625 119.600 -0.028 0.000 2.086 115 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 115 M C 1.911 178.138 176.300 -0.122 0.000 1.067 115 M CA 1.811 57.050 55.300 -0.102 0.000 1.116 115 M CB -1.224 31.198 32.600 -0.298 0.000 1.348 115 M HN 0.176 nan 8.290 nan 0.000 0.407 116 D N -0.596 119.703 120.400 -0.169 0.000 2.084 116 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 116 D C 1.994 178.067 176.300 -0.379 0.000 0.990 116 D CA 1.512 55.343 54.000 -0.282 0.000 0.826 116 D CB -0.483 40.110 40.800 -0.345 0.000 0.971 116 D HN 0.386 nan 8.370 nan 0.000 0.453 117 Y N 0.621 120.756 120.300 -0.274 0.000 2.293 117 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 117 Y C 2.180 178.028 175.900 -0.086 0.000 1.137 117 Y CA 0.432 58.388 58.100 -0.239 0.000 1.202 117 Y CB -0.379 37.819 38.460 -0.437 0.000 0.990 117 Y HN -0.004 nan 8.280 nan 0.000 0.537 118 L N -0.013 121.251 121.223 0.068 0.000 2.083 118 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 118 L C 1.749 178.699 176.870 0.133 0.000 1.083 118 L CA 1.733 56.654 54.840 0.135 0.000 0.752 118 L CB -0.730 41.434 42.059 0.174 0.000 0.899 118 L HN -0.155 nan 8.230 nan 0.000 0.433 119 K N 0.236 120.664 120.400 0.046 0.000 2.217 119 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 119 K C 1.928 178.542 176.600 0.023 0.000 1.051 119 K CA 1.524 57.832 56.287 0.035 0.000 0.952 119 K CB -0.607 31.878 32.500 -0.025 0.000 0.736 119 K HN 0.745 nan 8.250 nan 0.000 0.453 120 T N -2.361 112.178 114.554 -0.025 0.000 3.023 120 T HA 0.229 4.579 4.350 -0.000 0.000 0.253 120 T C 1.519 176.239 174.700 0.034 0.000 1.038 120 T CA -0.284 61.801 62.100 -0.026 0.000 0.962 120 T CB 0.415 69.207 68.868 -0.126 0.000 1.018 120 T HN -0.078 nan 8.240 nan 0.000 0.521 121 R N 1.371 121.916 120.500 0.075 0.000 2.320 121 R HA 0.533 4.873 4.340 -0.000 0.000 0.193 121 R C 1.045 177.397 176.300 0.087 0.000 0.885 121 R CA 0.484 56.638 56.100 0.090 0.000 1.085 121 R CB -0.689 29.684 30.300 0.122 0.000 1.253 121 R HN 0.396 nan 8.270 nan 0.000 0.636 122 A N 5.522 128.417 122.820 0.125 0.000 2.524 122 A HA 0.274 4.594 4.320 -0.000 0.000 0.250 122 A C -1.991 175.625 177.584 0.052 0.000 1.078 122 A CA -0.781 51.311 52.037 0.091 0.000 0.761 122 A CB -0.384 18.739 19.000 0.206 0.000 1.012 122 A HN -0.018 nan 8.150 nan 0.000 0.500 123 P HA 0.392 nan 4.420 nan 0.000 0.280 123 P C -1.081 176.179 177.300 -0.065 0.000 1.300 123 P CA 0.415 63.517 63.100 0.003 0.000 0.785 123 P CB 0.035 31.635 31.700 -0.166 0.000 0.874 124 F N 2.008 122.142 119.950 0.307 0.000 2.593 124 F HA 0.503 5.030 4.527 -0.000 0.000 0.320 124 F C 0.024 176.026 175.800 0.337 0.000 1.060 124 F CA -0.623 57.523 58.000 0.242 0.000 0.940 124 F CB 2.090 41.120 39.000 0.050 0.000 1.268 124 F HN 0.310 nan 8.300 nan 0.000 0.475 125 W N 4.649 126.069 121.300 0.201 0.000 2.471 125 W HA 0.426 5.086 4.660 -0.000 0.000 0.318 125 W C -1.285 175.285 176.519 0.085 0.000 1.034 125 W CA -0.942 56.471 57.345 0.114 0.000 1.224 125 W CB 1.670 31.128 29.460 -0.002 0.000 1.335 125 W HN 0.515 nan 8.180 nan 0.000 0.452 126 K N 6.205 126.238 120.400 -0.612 0.000 2.098 126 K HA 0.666 4.986 4.320 -0.000 0.000 0.258 126 K C -0.630 175.497 176.600 -0.789 0.000 0.973 126 K CA -0.245 55.730 56.287 -0.521 0.000 0.898 126 K CB 1.431 33.722 32.500 -0.348 0.000 1.057 126 K HN 0.752 nan 8.250 nan 0.000 0.447 127 R N 0.000 120.281 120.500 -0.365 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 55.967 56.100 -0.222 0.000 0.921 127 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535