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 2xl6_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYAKK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.771 175.800 -0.049 0.000 0.967 2 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 2 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 3 A N 2.433 125.332 122.820 0.131 0.000 1.933 3 A HA 0.064 4.384 4.320 0.001 0.000 0.218 3 A C 0.716 178.330 177.584 0.051 0.000 1.175 3 A CA 1.417 53.490 52.037 0.060 0.000 0.628 3 A CB -0.015 19.011 19.000 0.043 0.000 0.814 3 A HN 0.568 nan 8.150 nan 0.000 0.444 4 K N -2.236 118.200 120.400 0.059 0.000 2.482 4 K HA 0.387 4.708 4.320 0.001 0.000 0.257 4 K C -2.474 174.126 176.600 0.001 0.000 0.969 4 K CA -2.000 54.297 56.287 0.018 0.000 0.842 4 K CB 1.900 34.397 32.500 -0.005 0.000 1.359 4 K HN -0.249 nan 8.250 nan 0.000 0.441 5 P HA -0.189 nan 4.420 nan 0.000 0.219 5 P C 0.889 178.103 177.300 -0.144 0.000 1.146 5 P CA 1.251 64.293 63.100 -0.095 0.000 0.808 5 P CB 0.386 32.013 31.700 -0.122 0.000 0.779 6 E N 0.296 120.430 120.200 -0.109 0.000 2.204 6 E HA -0.181 4.169 4.350 0.001 0.000 0.195 6 E C 1.503 178.017 176.600 -0.143 0.000 0.990 6 E CA 1.272 57.603 56.400 -0.115 0.000 0.821 6 E CB -0.895 28.760 29.700 -0.074 0.000 0.750 6 E HN 0.193 nan 8.360 nan 0.000 0.477 7 D N -0.104 120.221 120.400 -0.125 0.000 2.178 7 D HA -0.139 4.501 4.640 0.001 0.000 0.202 7 D C 1.714 177.699 176.300 -0.526 0.000 0.974 7 D CA 1.309 55.226 54.000 -0.139 0.000 0.841 7 D CB -0.213 40.631 40.800 0.073 0.000 0.953 7 D HN 0.343 nan 8.370 nan 0.000 0.478 8 A N 0.939 123.275 122.820 -0.807 0.000 1.933 8 A HA -0.115 4.205 4.320 0.001 0.000 0.218 8 A C 2.568 179.782 177.584 -0.618 0.000 1.175 8 A CA 0.953 52.263 52.037 -1.212 0.000 0.628 8 A CB -0.664 17.890 19.000 -0.743 0.000 0.814 8 A HN 0.123 nan 8.150 nan 0.000 0.444 9 V N 0.187 119.872 119.914 -0.382 0.000 2.261 9 V HA -0.306 3.814 4.120 0.001 0.000 0.246 9 V C 2.463 178.431 176.094 -0.210 0.000 1.047 9 V CA 2.455 64.598 62.300 -0.261 0.000 1.015 9 V CB -0.735 30.991 31.823 -0.162 0.000 0.642 9 V HN 0.553 nan 8.190 nan 0.000 0.446 10 K N -0.992 119.305 120.400 -0.171 0.000 2.032 10 K HA -0.233 4.088 4.320 0.001 0.000 0.209 10 K C 2.202 178.747 176.600 -0.091 0.000 1.048 10 K CA 2.149 58.374 56.287 -0.104 0.000 0.927 10 K CB -0.437 32.027 32.500 -0.061 0.000 0.712 10 K HN 0.559 nan 8.250 nan 0.000 0.441 11 Y N 2.502 122.647 120.300 -0.259 0.000 2.114 11 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 11 Y C 2.401 178.189 175.900 -0.186 0.000 1.143 11 Y CA 1.904 59.895 58.100 -0.183 0.000 1.135 11 Y CB -0.109 38.222 38.460 -0.215 0.000 0.980 11 Y HN -0.002 nan 8.280 nan 0.000 0.499 12 R N 0.154 120.604 120.500 -0.085 0.000 2.092 12 R HA -0.171 4.169 4.340 0.001 0.000 0.231 12 R C 1.934 178.124 176.300 -0.183 0.000 1.119 12 R CA 1.801 57.785 56.100 -0.194 0.000 0.970 12 R CB -0.895 29.048 30.300 -0.596 0.000 0.864 12 R HN 0.458 nan 8.270 nan 0.000 0.440 13 Q N 1.046 120.750 119.800 -0.160 0.000 2.096 13 Q HA -0.087 4.253 4.340 0.001 0.000 0.204 13 Q C 2.276 178.209 176.000 -0.112 0.000 0.982 13 Q CA 2.141 57.886 55.803 -0.097 0.000 0.850 13 Q CB -0.006 28.689 28.738 -0.072 0.000 0.901 13 Q HN 0.377 nan 8.270 nan 0.000 0.422 14 S N 0.558 116.167 115.700 -0.152 0.000 2.368 14 S HA -0.145 4.325 4.470 0.001 0.000 0.224 14 S C 2.046 176.533 174.600 -0.189 0.000 1.029 14 S CA 0.952 59.056 58.200 -0.159 0.000 0.988 14 S CB -0.273 62.819 63.200 -0.181 0.000 0.838 14 S HN 0.503 nan 8.310 nan 0.000 0.462 15 A N 1.481 124.129 122.820 -0.286 0.000 1.902 15 A HA -0.032 4.288 4.320 0.001 0.000 0.217 15 A C 2.111 179.612 177.584 -0.138 0.000 1.181 15 A CA 1.221 53.110 52.037 -0.247 0.000 0.623 15 A CB -0.759 18.062 19.000 -0.298 0.000 0.818 15 A HN 0.454 nan 8.150 nan 0.000 0.443 16 L N -0.875 120.270 121.223 -0.130 0.000 2.046 16 L HA -0.156 4.184 4.340 0.001 0.000 0.208 16 L C 2.796 179.617 176.870 -0.083 0.000 1.077 16 L CA 1.708 56.477 54.840 -0.119 0.000 0.747 16 L CB -0.925 41.068 42.059 -0.110 0.000 0.896 16 L HN 0.336 nan 8.230 nan 0.000 0.432 17 T N 0.113 114.626 114.554 -0.068 0.000 2.684 17 T HA -0.195 4.155 4.350 0.001 0.000 0.267 17 T C 1.852 176.552 174.700 0.000 0.000 1.036 17 T CA 1.296 63.374 62.100 -0.037 0.000 1.148 17 T CB -0.224 68.621 68.868 -0.037 0.000 0.863 17 T HN 0.063 nan 8.240 nan 0.000 0.436 18 L N 0.220 121.448 121.223 0.008 0.000 2.201 18 L HA 0.120 4.461 4.340 0.001 0.000 0.212 18 L C 2.331 179.303 176.870 0.169 0.000 1.105 18 L CA 1.310 56.205 54.840 0.092 0.000 0.775 18 L CB -0.524 41.575 42.059 0.066 0.000 0.913 18 L HN 0.301 nan 8.230 nan 0.000 0.440 19 M N -1.874 117.778 119.600 0.087 0.000 2.077 19 M HA -0.184 4.296 4.480 0.001 0.000 0.261 19 M C 2.350 178.741 176.300 0.152 0.000 1.070 19 M CA 1.856 57.224 55.300 0.113 0.000 1.125 19 M CB -0.468 32.137 32.600 0.009 0.000 1.339 19 M HN 0.296 nan 8.290 nan 0.000 0.409 20 A N -0.856 122.010 122.820 0.076 0.000 1.933 20 A HA -0.181 4.140 4.320 0.001 0.000 0.218 20 A C 2.247 179.914 177.584 0.139 0.000 1.175 20 A CA 2.269 54.366 52.037 0.101 0.000 0.628 20 A CB -0.864 18.144 19.000 0.014 0.000 0.814 20 A HN 0.488 nan 8.150 nan 0.000 0.444 21 S N -1.511 114.241 115.700 0.086 0.000 2.377 21 S HA -0.138 4.333 4.470 0.001 0.000 0.223 21 S C 1.958 176.529 174.600 -0.049 0.000 1.030 21 S CA 0.983 59.181 58.200 -0.002 0.000 0.970 21 S CB -0.575 62.578 63.200 -0.078 0.000 0.830 21 S HN 0.717 nan 8.310 nan 0.000 0.473 22 H N -0.824 118.321 119.070 0.124 0.000 2.462 22 H HA -0.004 4.553 4.556 0.002 0.000 0.292 22 H C 1.809 177.262 175.328 0.209 0.000 1.049 22 H CA 1.305 57.436 56.048 0.138 0.000 1.334 22 H CB -0.266 29.568 29.762 0.120 0.000 1.404 22 H HN 0.535 nan 8.280 nan 0.000 0.544 23 F N 0.992 121.054 119.950 0.186 0.000 2.094 23 F HA 0.035 4.562 4.527 0.000 0.000 0.291 23 F C 2.615 178.569 175.800 0.257 0.000 1.109 23 F CA 1.413 59.530 58.000 0.195 0.000 1.221 23 F CB -0.604 38.456 39.000 0.100 0.000 1.014 23 F HN 0.019 nan 8.300 nan 0.000 0.473 24 G N 0.769 109.679 108.800 0.184 0.000 2.448 24 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 24 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 24 G C 1.626 176.540 174.900 0.023 0.000 1.127 24 G CA 0.745 45.904 45.100 0.098 0.000 0.766 24 G HN 0.514 nan 8.290 nan 0.000 0.552 25 R N -0.285 120.216 120.500 0.003 0.000 2.237 25 R HA 0.159 4.499 4.340 0.001 0.000 0.219 25 R C 1.965 178.233 176.300 -0.054 0.000 1.080 25 R CA 1.039 57.119 56.100 -0.034 0.000 0.995 25 R CB -0.383 29.878 30.300 -0.066 0.000 0.875 25 R HN 0.351 nan 8.270 nan 0.000 0.462 26 M N 0.794 120.348 119.600 -0.075 0.000 2.556 26 M HA 0.061 4.541 4.480 0.001 0.000 0.245 26 M C 1.185 177.260 176.300 -0.374 0.000 1.128 26 M CA 0.770 55.960 55.300 -0.183 0.000 1.069 26 M CB 0.252 32.752 32.600 -0.166 0.000 1.469 26 M HN 0.124 nan 8.290 nan 0.000 0.494 27 T N 1.549 115.939 114.554 -0.275 0.000 2.665 27 T HA -0.110 4.241 4.350 0.001 0.000 0.268 27 T C -0.791 173.769 174.700 -0.233 0.000 1.035 27 T CA 1.453 63.383 62.100 -0.283 0.000 1.151 27 T CB -1.322 67.526 68.868 -0.033 0.000 0.862 27 T HN 0.259 nan 8.240 nan 0.000 0.438 28 P HA 0.029 nan 4.420 nan 0.000 0.218 28 P C 1.590 178.816 177.300 -0.123 0.000 1.149 28 P CA 0.460 63.496 63.100 -0.105 0.000 0.817 28 P CB -0.174 31.487 31.700 -0.064 0.000 0.785 29 V N -0.470 119.354 119.914 -0.150 0.000 2.307 29 V HA -0.182 3.938 4.120 0.001 0.000 0.245 29 V C 2.453 178.422 176.094 -0.208 0.000 1.045 29 V CA 1.652 63.877 62.300 -0.124 0.000 1.024 29 V CB -1.248 30.534 31.823 -0.068 0.000 0.651 29 V HN -0.043 nan 8.190 nan 0.000 0.449 30 V N -0.100 119.596 119.914 -0.363 0.000 2.392 30 V HA -0.274 3.846 4.120 0.001 0.000 0.249 30 V C 2.299 178.244 176.094 -0.248 0.000 1.059 30 V CA 1.987 64.039 62.300 -0.414 0.000 1.051 30 V CB -0.710 30.634 31.823 -0.798 0.000 0.658 30 V HN 0.546 nan 8.190 nan 0.000 0.455 31 K N -0.454 119.828 120.400 -0.196 0.000 2.459 31 K HA 0.180 4.500 4.320 0.001 0.000 0.193 31 K C 1.543 178.092 176.600 -0.084 0.000 1.030 31 K CA 0.690 56.910 56.287 -0.112 0.000 1.026 31 K CB 0.125 32.576 32.500 -0.082 0.000 0.809 31 K HN 0.578 nan 8.250 nan 0.000 0.504 32 G N 1.567 110.313 108.800 -0.090 0.000 2.179 32 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 32 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 32 G C 0.677 175.554 174.900 -0.038 0.000 0.977 32 G CA 0.472 45.538 45.100 -0.056 0.000 0.641 32 G HN 0.402 nan 8.290 nan 0.000 0.533 33 Q N -0.249 119.525 119.800 -0.044 0.000 2.311 33 Q HA 0.476 4.816 4.340 0.001 0.000 0.203 33 Q C 1.374 177.359 176.000 -0.025 0.000 0.954 33 Q CA 1.094 56.879 55.803 -0.031 0.000 0.885 33 Q CB 0.249 28.968 28.738 -0.033 0.000 0.963 33 Q HN 0.941 nan 8.270 nan 0.000 0.471 34 A N 1.519 124.322 122.820 -0.028 0.000 2.413 34 A HA 0.595 4.916 4.320 0.001 0.000 0.307 34 A C -2.541 175.043 177.584 0.001 0.000 1.087 34 A CA -1.761 50.266 52.037 -0.017 0.000 0.750 34 A CB 0.818 19.804 19.000 -0.024 0.000 1.296 34 A HN -0.112 nan 8.150 nan 0.000 0.423 35 P HA 0.132 nan 4.420 nan 0.000 0.272 35 P C -1.342 176.005 177.300 0.078 0.000 1.223 35 P CA 0.103 63.223 63.100 0.033 0.000 0.784 35 P CB 0.353 32.058 31.700 0.009 0.000 0.923 36 Y N 2.196 122.472 120.300 -0.041 0.000 2.404 36 Y HA 0.297 4.847 4.550 -0.000 0.000 0.344 36 Y C -0.430 175.453 175.900 -0.029 0.000 0.970 36 Y CA -1.019 57.056 58.100 -0.042 0.000 1.180 36 Y CB 0.154 38.588 38.460 -0.044 0.000 1.138 36 Y HN 0.227 nan 8.280 nan 0.000 0.510 37 D N 5.180 125.332 120.400 -0.413 0.000 2.441 37 D HA 0.340 4.981 4.640 0.001 0.000 0.231 37 D C 0.602 176.526 176.300 -0.626 0.000 1.073 37 D CA 0.102 53.838 54.000 -0.439 0.000 0.850 37 D CB 1.687 42.374 40.800 -0.188 0.000 1.062 37 D HN 0.743 nan 8.370 nan 0.000 0.524 38 A N 3.889 126.221 122.820 -0.814 0.000 1.908 38 A HA -0.090 4.231 4.320 0.001 0.000 0.218 38 A C 2.073 179.536 177.584 -0.202 0.000 1.181 38 A CA 1.996 53.690 52.037 -0.572 0.000 0.627 38 A CB -0.509 18.294 19.000 -0.328 0.000 0.818 38 A HN 0.637 nan 8.150 nan 0.000 0.445 39 A N -0.923 121.801 122.820 -0.160 0.000 1.898 39 A HA -0.204 4.117 4.320 0.001 0.000 0.216 39 A C 2.207 179.761 177.584 -0.049 0.000 1.181 39 A CA 1.778 53.770 52.037 -0.075 0.000 0.620 39 A CB -0.586 18.376 19.000 -0.063 0.000 0.819 39 A HN 0.686 nan 8.150 nan 0.000 0.442 40 Q N -0.521 119.237 119.800 -0.069 0.000 2.061 40 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 40 Q C 1.887 177.894 176.000 0.012 0.000 0.984 40 Q CA 1.815 57.601 55.803 -0.028 0.000 0.846 40 Q CB -0.184 28.530 28.738 -0.040 0.000 0.902 40 Q HN 0.550 nan 8.270 nan 0.000 0.421 41 I N 1.137 121.718 120.570 0.018 0.000 2.315 41 I HA -0.231 3.940 4.170 0.001 0.000 0.248 41 I C 2.403 178.573 176.117 0.088 0.000 1.117 41 I CA 1.387 62.741 61.300 0.090 0.000 1.404 41 I CB -1.101 37.022 38.000 0.205 0.000 1.071 41 I HN 0.329 nan 8.210 nan 0.000 0.419 42 K N 1.367 121.804 120.400 0.062 0.000 2.032 42 K HA -0.188 4.132 4.320 0.001 0.000 0.209 42 K C 2.200 178.831 176.600 0.052 0.000 1.048 42 K CA 1.793 58.114 56.287 0.058 0.000 0.927 42 K CB -0.007 32.515 32.500 0.036 0.000 0.712 42 K HN 0.228 nan 8.250 nan 0.000 0.441 43 A N 1.210 124.054 122.820 0.040 0.000 1.902 43 A HA -0.218 4.102 4.320 0.001 0.000 0.217 43 A C 1.902 179.521 177.584 0.059 0.000 1.181 43 A CA 2.007 54.068 52.037 0.040 0.000 0.623 43 A CB -0.870 18.148 19.000 0.030 0.000 0.818 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 N N -0.168 118.582 118.700 0.085 0.000 2.188 44 N HA -0.117 4.623 4.740 0.001 0.000 0.184 44 N C 1.370 176.958 175.510 0.130 0.000 1.018 44 N CA 1.693 54.823 53.050 0.134 0.000 0.858 44 N CB -0.256 38.327 38.487 0.159 0.000 0.989 44 N HN 0.144 nan 8.380 nan 0.000 0.426 45 V N 0.675 120.659 119.914 0.118 0.000 2.515 45 V HA -0.136 3.984 4.120 0.001 0.000 0.250 45 V C 1.926 178.069 176.094 0.081 0.000 1.058 45 V CA 1.504 63.876 62.300 0.120 0.000 1.064 45 V CB -0.567 31.330 31.823 0.123 0.000 0.675 45 V HN 0.370 nan 8.190 nan 0.000 0.461 46 E N -0.036 120.199 120.200 0.058 0.000 2.077 46 E HA -0.182 4.168 4.350 0.001 0.000 0.193 46 E C 2.246 178.855 176.600 0.015 0.000 0.989 46 E CA 1.532 57.954 56.400 0.036 0.000 0.800 46 E CB -0.214 29.503 29.700 0.028 0.000 0.746 46 E HN 0.456 nan 8.360 nan 0.000 0.452 47 V N 1.220 121.127 119.914 -0.011 0.000 2.295 47 V HA -0.238 3.883 4.120 0.001 0.000 0.246 47 V C 2.275 178.315 176.094 -0.090 0.000 1.049 47 V CA 1.429 63.668 62.300 -0.102 0.000 1.024 47 V CB -0.405 31.274 31.823 -0.240 0.000 0.648 47 V HN 0.241 nan 8.190 nan 0.000 0.447 48 L N 0.597 121.819 121.223 -0.002 0.000 2.079 48 L HA -0.197 4.144 4.340 0.001 0.000 0.210 48 L C 2.443 179.369 176.870 0.094 0.000 1.081 48 L CA 2.271 57.165 54.840 0.089 0.000 0.752 48 L CB -0.833 41.345 42.059 0.199 0.000 0.896 48 L HN 0.323 nan 8.230 nan 0.000 0.433 49 K N -1.322 119.123 120.400 0.075 0.000 2.020 49 K HA -0.209 4.111 4.320 0.001 0.000 0.212 49 K C 1.873 178.520 176.600 0.078 0.000 1.050 49 K CA 2.214 58.544 56.287 0.072 0.000 0.929 49 K CB -0.340 32.191 32.500 0.052 0.000 0.714 49 K HN 0.417 nan 8.250 nan 0.000 0.443 50 T N 1.947 116.532 114.554 0.051 0.000 2.708 50 T HA -0.121 4.229 4.350 0.001 0.000 0.266 50 T C 1.849 176.591 174.700 0.070 0.000 1.037 50 T CA 1.565 63.697 62.100 0.052 0.000 1.146 50 T CB -0.184 68.697 68.868 0.021 0.000 0.865 50 T HN 0.177 nan 8.240 nan 0.000 0.435 51 L N 0.789 122.039 121.223 0.045 0.000 2.083 51 L HA -0.068 4.272 4.340 0.001 0.000 0.209 51 L C 2.734 179.665 176.870 0.102 0.000 1.083 51 L CA 0.879 55.748 54.840 0.048 0.000 0.752 51 L CB -0.510 41.560 42.059 0.019 0.000 0.899 51 L HN 0.207 nan 8.230 nan 0.000 0.433 52 S N -0.447 115.351 115.700 0.163 0.000 2.507 52 S HA -0.026 4.444 4.470 0.001 0.000 0.235 52 S C 1.912 176.732 174.600 0.367 0.000 0.988 52 S CA 0.884 59.252 58.200 0.280 0.000 0.944 52 S CB -0.039 63.382 63.200 0.368 0.000 0.762 52 S HN 0.476 nan 8.310 nan 0.000 0.526 53 A N 0.385 123.379 122.820 0.290 0.000 2.178 53 A HA 0.303 4.624 4.320 0.001 0.000 0.211 53 A C 1.766 179.563 177.584 0.355 0.000 1.157 53 A CA 0.302 52.552 52.037 0.355 0.000 0.780 53 A CB -0.193 18.943 19.000 0.227 0.000 0.828 53 A HN 0.461 nan 8.150 nan 0.000 0.476 54 L N -0.840 120.517 121.223 0.223 0.000 2.202 54 L HA 0.020 4.360 4.340 0.001 0.000 0.205 54 L C -0.756 176.258 176.870 0.239 0.000 1.083 54 L CA 0.550 55.535 54.840 0.241 0.000 0.790 54 L CB -1.164 41.011 42.059 0.193 0.000 0.942 54 L HN 0.151 nan 8.230 nan 0.000 0.452 55 P HA -0.139 nan 4.420 nan 0.000 0.221 55 P C 0.938 178.309 177.300 0.119 0.000 1.150 55 P CA 1.256 64.341 63.100 -0.026 0.000 0.800 55 P CB -0.035 31.500 31.700 -0.275 0.000 0.787 56 W N 0.456 121.953 121.300 0.328 0.000 2.381 56 W HA -0.031 4.630 4.660 0.002 0.000 0.301 56 W C 2.608 179.348 176.519 0.369 0.000 1.205 56 W CA 0.971 58.529 57.345 0.354 0.000 1.285 56 W CB -1.517 28.023 29.460 0.133 0.000 1.133 56 W HN -0.136 nan 8.180 nan 0.000 0.521 57 A N 0.677 123.773 122.820 0.461 0.000 1.978 57 A HA -0.033 4.287 4.320 0.001 0.000 0.220 57 A C 2.033 179.791 177.584 0.289 0.000 1.170 57 A CA 2.021 54.252 52.037 0.324 0.000 0.636 57 A CB -1.133 17.996 19.000 0.214 0.000 0.810 57 A HN 0.210 nan 8.150 nan 0.000 0.448 58 A N -2.267 120.696 122.820 0.237 0.000 2.235 58 A HA 0.352 4.672 4.320 0.001 0.000 0.208 58 A C 1.125 178.661 177.584 -0.080 0.000 1.172 58 A CA 0.298 52.370 52.037 0.059 0.000 0.786 58 A CB -0.583 18.375 19.000 -0.070 0.000 0.804 58 A HN 0.465 nan 8.150 nan 0.000 0.479 59 F N -0.722 119.341 119.950 0.189 0.000 2.639 59 F HA 0.301 4.828 4.527 -0.000 0.000 0.302 59 F C 1.616 177.490 175.800 0.124 0.000 1.097 59 F CA -0.194 57.857 58.000 0.086 0.000 1.294 59 F CB 0.419 39.326 39.000 -0.156 0.000 1.027 59 F HN 0.258 nan 8.300 nan 0.000 0.550 60 G N 0.359 109.388 108.800 0.381 0.000 2.509 60 G HA2 0.308 4.269 3.960 0.001 0.000 0.269 60 G HA3 0.308 4.269 3.960 0.001 0.000 0.269 60 G C -2.530 172.567 174.900 0.327 0.000 1.416 60 G CA -1.346 43.948 45.100 0.323 0.000 1.052 60 G HN -0.183 nan 8.290 nan 0.000 0.542 61 P HA 0.171 nan 4.420 nan 0.000 0.262 61 P C 0.796 178.168 177.300 0.120 0.000 1.182 61 P CA 1.732 64.942 63.100 0.183 0.000 0.761 61 P CB 0.758 32.532 31.700 0.124 0.000 0.795 62 G N 2.440 111.266 108.800 0.043 0.000 2.179 62 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 62 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 62 G C 0.707 175.541 174.900 -0.110 0.000 0.977 62 G CA 0.579 45.651 45.100 -0.047 0.000 0.641 62 G HN 0.666 nan 8.290 nan 0.000 0.533 63 T N -1.468 113.032 114.554 -0.091 0.000 3.206 63 T HA 0.483 4.834 4.350 0.001 0.000 0.253 63 T C 0.566 174.987 174.700 -0.465 0.000 1.042 63 T CA 0.522 62.553 62.100 -0.115 0.000 0.931 63 T CB 0.416 69.344 68.868 0.100 0.000 1.029 63 T HN 0.362 nan 8.240 nan 0.000 0.564 64 E N 1.329 120.900 120.200 -1.048 0.000 2.502 64 E HA 0.472 4.822 4.350 0.001 0.000 0.261 64 E C 0.938 177.050 176.600 -0.814 0.000 0.974 64 E CA 1.570 56.995 56.400 -1.624 0.000 0.936 64 E CB -0.015 29.056 29.700 -1.049 0.000 0.926 64 E HN 0.722 nan 8.360 nan 0.000 0.459 65 G N 0.634 109.011 108.800 -0.705 0.000 2.325 65 G HA2 0.449 4.410 3.960 0.001 0.000 0.285 65 G HA3 0.449 4.410 3.960 0.001 0.000 0.285 65 G C 0.205 175.060 174.900 -0.075 0.000 1.303 65 G CA -0.274 44.659 45.100 -0.278 0.000 0.970 65 G HN 1.125 nan 8.290 nan 0.000 0.490 66 G N -0.822 107.956 108.800 -0.036 0.000 2.601 66 G HA2 -0.022 3.938 3.960 0.001 0.000 0.252 66 G HA3 -0.022 3.938 3.960 0.001 0.000 0.252 66 G C 0.429 175.373 174.900 0.074 0.000 1.294 66 G CA 1.002 46.118 45.100 0.027 0.000 0.912 66 G HN 1.283 nan 8.290 nan 0.000 0.574 67 D N 0.807 121.268 120.400 0.102 0.000 2.346 67 D HA 0.376 5.016 4.640 0.001 0.000 0.206 67 D C 1.666 178.054 176.300 0.147 0.000 1.001 67 D CA 0.965 55.027 54.000 0.103 0.000 0.871 67 D CB 0.004 40.852 40.800 0.079 0.000 0.943 67 D HN 0.865 nan 8.370 nan 0.000 0.518 68 A N 1.160 124.111 122.820 0.217 0.000 2.366 68 A HA 0.236 4.557 4.320 0.001 0.000 0.249 68 A C 0.619 178.329 177.584 0.211 0.000 1.084 68 A CA -0.284 51.880 52.037 0.212 0.000 0.794 68 A CB 0.416 19.555 19.000 0.232 0.000 1.034 68 A HN -0.016 nan 8.150 nan 0.000 0.491 69 R N 1.463 122.059 120.500 0.159 0.000 2.623 69 R HA 0.118 4.458 4.340 0.001 0.000 0.271 69 R C -1.633 174.770 176.300 0.171 0.000 1.043 69 R CA -0.972 55.224 56.100 0.161 0.000 1.083 69 R CB 0.351 30.749 30.300 0.163 0.000 0.974 69 R HN 0.572 nan 8.270 nan 0.000 0.436 70 P HA -0.065 nan 4.420 nan 0.000 0.233 70 P C 0.099 177.527 177.300 0.213 0.000 1.167 70 P CA 0.852 64.155 63.100 0.338 0.000 0.770 70 P CB 0.376 32.217 31.700 0.235 0.000 0.837 71 E N 0.254 120.518 120.200 0.106 0.000 2.267 71 E HA -0.135 4.216 4.350 0.001 0.000 0.197 71 E C 1.981 178.515 176.600 -0.111 0.000 0.998 71 E CA 0.710 57.156 56.400 0.076 0.000 0.830 71 E CB -1.121 28.680 29.700 0.169 0.000 0.751 71 E HN 0.332 nan 8.360 nan 0.000 0.491 72 I N -0.584 119.669 120.570 -0.529 0.000 2.194 72 I HA -0.282 3.888 4.170 0.001 0.000 0.246 72 I C 1.741 177.243 176.117 -1.025 0.000 1.093 72 I CA 1.197 61.716 61.300 -1.303 0.000 1.355 72 I CB -0.241 36.429 38.000 -2.217 0.000 1.046 72 I HN 0.270 nan 8.210 nan 0.000 0.413 73 W N -0.153 121.024 121.300 -0.205 0.000 2.735 73 W HA 0.082 4.743 4.660 0.000 0.000 0.264 73 W C 2.846 179.341 176.519 -0.041 0.000 1.233 73 W CA 0.891 58.169 57.345 -0.112 0.000 1.408 73 W CB -0.857 28.552 29.460 -0.084 0.000 1.038 73 W HN 0.198 nan 8.180 nan 0.000 0.603 74 S N -0.486 115.318 115.700 0.174 0.000 2.461 74 S HA -0.103 4.367 4.470 0.001 0.000 0.228 74 S C 0.531 175.180 174.600 0.081 0.000 1.005 74 S CA 1.034 59.307 58.200 0.122 0.000 0.942 74 S CB -0.178 63.089 63.200 0.113 0.000 0.776 74 S HN -0.018 nan 8.310 nan 0.000 0.514 75 D N 0.612 121.048 120.400 0.060 0.000 2.613 75 D HA 0.627 5.267 4.640 0.001 0.000 0.312 75 D C 0.877 177.216 176.300 0.064 0.000 1.202 75 D CA -0.002 54.037 54.000 0.065 0.000 0.825 75 D CB 0.663 41.510 40.800 0.078 0.000 1.113 75 D HN 0.183 nan 8.370 nan 0.000 0.502 76 A N 1.272 124.124 122.820 0.053 0.000 1.972 76 A HA -0.019 4.301 4.320 0.001 0.000 0.219 76 A C 2.185 179.848 177.584 0.132 0.000 1.169 76 A CA 1.767 53.847 52.037 0.073 0.000 0.635 76 A CB -0.281 18.768 19.000 0.081 0.000 0.810 76 A HN 0.473 nan 8.150 nan 0.000 0.446 77 A N -0.821 122.053 122.820 0.090 0.000 1.902 77 A HA -0.112 4.209 4.320 0.001 0.000 0.217 77 A C 2.477 180.100 177.584 0.066 0.000 1.181 77 A CA 2.139 54.215 52.037 0.065 0.000 0.623 77 A CB -0.940 18.086 19.000 0.044 0.000 0.818 77 A HN 0.556 nan 8.150 nan 0.000 0.443 78 S N -1.471 114.285 115.700 0.092 0.000 2.368 78 S HA -0.156 4.315 4.470 0.001 0.000 0.225 78 S C 1.730 176.428 174.600 0.164 0.000 1.030 78 S CA 1.497 59.760 58.200 0.104 0.000 0.999 78 S CB -0.578 62.692 63.200 0.117 0.000 0.844 78 S HN 0.573 nan 8.310 nan 0.000 0.459 79 F N 2.985 122.959 119.950 0.040 0.000 2.045 79 F HA -0.204 4.324 4.527 0.001 0.000 0.297 79 F C 2.206 178.005 175.800 -0.003 0.000 1.114 79 F CA 2.496 60.495 58.000 -0.001 0.000 1.207 79 F CB -1.019 37.852 39.000 -0.215 0.000 0.964 79 F HN 0.204 nan 8.300 nan 0.000 0.486 80 K N 0.603 120.944 120.400 -0.100 0.000 2.097 80 K HA -0.199 4.121 4.320 0.001 0.000 0.206 80 K C 2.065 178.502 176.600 -0.271 0.000 1.049 80 K CA 1.825 57.938 56.287 -0.290 0.000 0.933 80 K CB -0.623 31.805 32.500 -0.119 0.000 0.717 80 K HN 0.550 nan 8.250 nan 0.000 0.442 81 Q N -0.011 119.711 119.800 -0.130 0.000 2.248 81 Q HA -0.155 4.185 4.340 0.001 0.000 0.208 81 Q C 1.665 177.587 176.000 -0.132 0.000 0.984 81 Q CA 1.369 57.108 55.803 -0.107 0.000 0.875 81 Q CB -0.018 28.694 28.738 -0.043 0.000 0.910 81 Q HN 0.174 nan 8.270 nan 0.000 0.433 82 K N 0.724 121.039 120.400 -0.141 0.000 2.025 82 K HA -0.185 4.135 4.320 0.001 0.000 0.207 82 K C 1.933 178.325 176.600 -0.345 0.000 1.049 82 K CA 1.177 57.387 56.287 -0.128 0.000 0.933 82 K CB -0.438 32.074 32.500 0.020 0.000 0.714 82 K HN 0.323 nan 8.250 nan 0.000 0.438 83 Q N 1.085 120.357 119.800 -0.879 0.000 2.197 83 Q HA -0.220 4.121 4.340 0.001 0.000 0.207 83 Q C 1.943 177.507 176.000 -0.726 0.000 0.984 83 Q CA 1.617 56.421 55.803 -1.664 0.000 0.869 83 Q CB 0.133 27.798 28.738 -1.789 0.000 0.906 83 Q HN 0.393 nan 8.270 nan 0.000 0.426 84 Q N -0.850 118.686 119.800 -0.439 0.000 2.089 84 Q HA -0.002 4.338 4.340 0.001 0.000 0.195 84 Q C 2.099 178.007 176.000 -0.154 0.000 0.963 84 Q CA 0.896 56.541 55.803 -0.264 0.000 0.834 84 Q CB -0.037 28.583 28.738 -0.197 0.000 0.906 84 Q HN 0.446 nan 8.270 nan 0.000 0.452 85 A N 0.762 123.518 122.820 -0.107 0.000 1.883 85 A HA -0.220 4.100 4.320 0.001 0.000 0.217 85 A C 1.877 179.445 177.584 -0.026 0.000 1.186 85 A CA 1.263 53.270 52.037 -0.051 0.000 0.624 85 A CB -0.871 18.116 19.000 -0.021 0.000 0.822 85 A HN 0.415 nan 8.150 nan 0.000 0.444 86 F N 0.653 120.547 119.950 -0.093 0.000 2.046 86 F HA -0.245 4.283 4.527 0.001 0.000 0.297 86 F C 2.635 178.419 175.800 -0.026 0.000 1.123 86 F CA 2.414 60.397 58.000 -0.029 0.000 1.199 86 F CB -0.509 38.553 39.000 0.103 0.000 0.972 86 F HN 0.316 nan 8.300 nan 0.000 0.474 87 Q N -0.379 119.407 119.800 -0.023 0.000 2.124 87 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 87 Q C 1.809 177.725 176.000 -0.141 0.000 0.977 87 Q CA 1.579 57.335 55.803 -0.077 0.000 0.850 87 Q CB -0.302 28.410 28.738 -0.044 0.000 0.901 87 Q HN 0.440 nan 8.270 nan 0.000 0.429 88 D N 0.292 120.613 120.400 -0.132 0.000 2.144 88 D HA -0.113 4.527 4.640 0.001 0.000 0.200 88 D C 1.522 177.744 176.300 -0.130 0.000 0.978 88 D CA 0.729 54.663 54.000 -0.110 0.000 0.833 88 D CB -0.264 40.483 40.800 -0.088 0.000 0.961 88 D HN 0.186 nan 8.370 nan 0.000 0.470 89 N N 0.659 119.246 118.700 -0.189 0.000 2.166 89 N HA -0.100 4.641 4.740 0.001 0.000 0.186 89 N C 1.875 177.253 175.510 -0.221 0.000 1.019 89 N CA 0.406 53.335 53.050 -0.201 0.000 0.856 89 N CB -0.004 38.333 38.487 -0.249 0.000 0.993 89 N HN 0.196 nan 8.380 nan 0.000 0.426 90 I N 1.077 121.454 120.570 -0.321 0.000 2.208 90 I HA -0.182 3.988 4.170 0.001 0.000 0.245 90 I C 2.221 178.286 176.117 -0.088 0.000 1.097 90 I CA 0.798 61.968 61.300 -0.216 0.000 1.363 90 I CB -1.010 36.856 38.000 -0.222 0.000 1.051 90 I HN -0.100 nan 8.210 nan 0.000 0.413 91 V N 1.019 120.886 119.914 -0.079 0.000 2.392 91 V HA -0.294 3.827 4.120 0.001 0.000 0.249 91 V C 2.602 178.681 176.094 -0.024 0.000 1.059 91 V CA 1.922 64.200 62.300 -0.038 0.000 1.051 91 V CB -0.773 31.028 31.823 -0.037 0.000 0.658 91 V HN 0.417 nan 8.190 nan 0.000 0.455 92 K N -0.262 120.117 120.400 -0.036 0.000 2.057 92 K HA -0.191 4.129 4.320 0.001 0.000 0.206 92 K C 2.132 178.736 176.600 0.007 0.000 1.050 92 K CA 1.461 57.739 56.287 -0.016 0.000 0.935 92 K CB -0.204 32.282 32.500 -0.023 0.000 0.715 92 K HN 0.342 nan 8.250 nan 0.000 0.439 93 L N 0.909 122.138 121.223 0.010 0.000 2.046 93 L HA -0.122 4.218 4.340 0.001 0.000 0.208 93 L C 1.973 178.880 176.870 0.061 0.000 1.077 93 L CA 1.728 56.602 54.840 0.056 0.000 0.747 93 L CB -0.560 41.548 42.059 0.082 0.000 0.896 93 L HN 0.082 nan 8.230 nan 0.000 0.432 94 S N -0.225 115.500 115.700 0.041 0.000 2.370 94 S HA -0.183 4.287 4.470 0.001 0.000 0.226 94 S C 2.099 176.723 174.600 0.040 0.000 1.033 94 S CA 1.164 59.391 58.200 0.044 0.000 1.011 94 S CB -0.616 62.602 63.200 0.030 0.000 0.852 94 S HN 0.681 nan 8.310 nan 0.000 0.457 95 A N 1.520 124.357 122.820 0.029 0.000 1.902 95 A HA 0.077 4.398 4.320 0.001 0.000 0.217 95 A C 2.357 179.963 177.584 0.036 0.000 1.181 95 A CA 1.767 53.820 52.037 0.027 0.000 0.623 95 A CB -1.096 17.914 19.000 0.016 0.000 0.818 95 A HN 0.521 nan 8.150 nan 0.000 0.443 96 A N -0.177 122.667 122.820 0.041 0.000 1.902 96 A HA 0.165 4.486 4.320 0.001 0.000 0.217 96 A C 2.509 180.134 177.584 0.069 0.000 1.181 96 A CA 2.113 54.178 52.037 0.045 0.000 0.623 96 A CB -1.017 18.008 19.000 0.043 0.000 0.818 96 A HN 1.064 nan 8.150 nan 0.000 0.443 97 A N -0.242 122.627 122.820 0.083 0.000 1.930 97 A HA -0.174 4.147 4.320 0.001 0.000 0.217 97 A C 1.866 179.505 177.584 0.092 0.000 1.175 97 A CA 2.084 54.186 52.037 0.109 0.000 0.627 97 A CB -0.615 18.449 19.000 0.107 0.000 0.815 97 A HN 0.503 nan 8.150 nan 0.000 0.443 98 D N 0.020 120.459 120.400 0.065 0.000 2.144 98 D HA -0.037 4.603 4.640 0.001 0.000 0.199 98 D C 1.945 178.275 176.300 0.050 0.000 0.984 98 D CA 1.514 55.543 54.000 0.049 0.000 0.834 98 D CB -0.199 40.623 40.800 0.036 0.000 0.955 98 D HN 0.330 nan 8.370 nan 0.000 0.465 99 A N -0.578 122.275 122.820 0.055 0.000 2.066 99 A HA 0.306 4.626 4.320 0.001 0.000 0.218 99 A C 1.909 179.539 177.584 0.076 0.000 1.157 99 A CA 1.394 53.463 52.037 0.053 0.000 0.670 99 A CB -0.630 18.396 19.000 0.043 0.000 0.804 99 A HN 0.521 nan 8.150 nan 0.000 0.453 100 G N -0.323 108.548 108.800 0.119 0.000 2.176 100 G HA2 -0.182 3.778 3.960 0.001 0.000 0.252 100 G HA3 -0.182 3.778 3.960 0.001 0.000 0.252 100 G C -0.626 174.431 174.900 0.261 0.000 1.024 100 G CA 0.279 45.493 45.100 0.190 0.000 0.755 100 G HN 0.515 nan 8.290 nan 0.000 0.507 101 D N -0.379 120.118 120.400 0.163 0.000 2.391 101 D HA 0.391 5.031 4.640 0.001 0.000 0.245 101 D C 1.248 177.477 176.300 -0.119 0.000 1.069 101 D CA -0.786 53.255 54.000 0.067 0.000 0.831 101 D CB 1.795 42.612 40.800 0.028 0.000 1.204 101 D HN 0.043 nan 8.370 nan 0.000 0.503 102 L N 3.116 124.158 121.223 -0.302 0.000 2.083 102 L HA -0.175 4.166 4.340 0.001 0.000 0.209 102 L C 1.747 178.449 176.870 -0.280 0.000 1.083 102 L CA 1.974 56.468 54.840 -0.576 0.000 0.752 102 L CB -0.401 41.291 42.059 -0.611 0.000 0.899 102 L HN 0.377 nan 8.230 nan 0.000 0.433 103 D N -1.024 119.286 120.400 -0.152 0.000 2.104 103 D HA -0.251 4.390 4.640 0.001 0.000 0.194 103 D C 1.700 177.959 176.300 -0.067 0.000 0.994 103 D CA 1.463 55.409 54.000 -0.091 0.000 0.830 103 D CB -0.517 40.252 40.800 -0.051 0.000 0.959 103 D HN 0.264 nan 8.370 nan 0.000 0.452 104 K N 0.016 120.383 120.400 -0.054 0.000 2.057 104 K HA -0.074 4.246 4.320 0.001 0.000 0.207 104 K C 2.335 178.924 176.600 -0.019 0.000 1.049 104 K CA 0.409 56.682 56.287 -0.023 0.000 0.931 104 K CB -0.802 31.694 32.500 -0.006 0.000 0.714 104 K HN 0.239 nan 8.250 nan 0.000 0.440 105 L N 1.676 122.861 121.223 -0.064 0.000 2.012 105 L HA -0.178 4.162 4.340 0.001 0.000 0.210 105 L C 2.444 179.305 176.870 -0.016 0.000 1.073 105 L CA 1.613 56.422 54.840 -0.052 0.000 0.748 105 L CB -0.275 41.682 42.059 -0.171 0.000 0.891 105 L HN 0.047 nan 8.230 nan 0.000 0.431 106 R N -0.700 119.753 120.500 -0.079 0.000 2.083 106 R HA -0.174 4.167 4.340 0.001 0.000 0.237 106 R C 2.274 178.615 176.300 0.069 0.000 1.137 106 R CA 1.516 57.596 56.100 -0.033 0.000 0.951 106 R CB -0.745 29.510 30.300 -0.074 0.000 0.851 106 R HN 0.553 nan 8.270 nan 0.000 0.434 107 A N 0.946 123.791 122.820 0.041 0.000 1.873 107 A HA -0.087 4.234 4.320 0.001 0.000 0.215 107 A C 2.346 179.981 177.584 0.086 0.000 1.186 107 A CA 1.662 53.732 52.037 0.055 0.000 0.616 107 A CB -0.727 18.289 19.000 0.026 0.000 0.823 107 A HN 0.409 nan 8.150 nan 0.000 0.442 108 A N -1.528 121.346 122.820 0.090 0.000 1.930 108 A HA 0.010 4.330 4.320 0.001 0.000 0.217 108 A C 2.032 179.718 177.584 0.169 0.000 1.175 108 A CA 1.416 53.510 52.037 0.095 0.000 0.627 108 A CB -0.679 18.366 19.000 0.076 0.000 0.815 108 A HN 0.627 nan 8.150 nan 0.000 0.443 109 F N 1.161 121.154 119.950 0.072 0.000 2.134 109 F HA -0.057 4.470 4.527 0.000 0.000 0.299 109 F C 2.310 178.236 175.800 0.211 0.000 1.097 109 F CA 1.581 59.676 58.000 0.157 0.000 1.264 109 F CB -0.531 38.483 39.000 0.024 0.000 1.001 109 F HN 0.225 nan 8.300 nan 0.000 0.479 110 G N -0.244 108.733 108.800 0.294 0.000 2.418 110 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 110 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 110 G C 1.343 176.288 174.900 0.076 0.000 1.158 110 G CA 1.088 46.292 45.100 0.175 0.000 0.771 110 G HN 0.321 nan 8.290 nan 0.000 0.545 111 D N 0.313 120.746 120.400 0.055 0.000 2.104 111 D HA -0.103 4.538 4.640 0.001 0.000 0.194 111 D C 2.799 179.070 176.300 -0.047 0.000 0.994 111 D CA 0.923 54.925 54.000 0.004 0.000 0.830 111 D CB -0.625 40.172 40.800 -0.005 0.000 0.959 111 D HN 0.194 nan 8.370 nan 0.000 0.452 112 V N 1.108 120.972 119.914 -0.084 0.000 2.295 112 V HA -0.184 3.937 4.120 0.001 0.000 0.246 112 V C 2.579 178.532 176.094 -0.235 0.000 1.049 112 V CA 2.132 64.296 62.300 -0.227 0.000 1.024 112 V CB -1.100 30.566 31.823 -0.262 0.000 0.648 112 V HN 0.262 nan 8.190 nan 0.000 0.447 113 G N -0.480 108.202 108.800 -0.197 0.000 2.442 113 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 113 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 113 G C 1.752 176.627 174.900 -0.042 0.000 1.141 113 G CA 1.103 46.113 45.100 -0.150 0.000 0.763 113 G HN 0.628 nan 8.290 nan 0.000 0.554 114 A N 0.322 123.138 122.820 -0.006 0.000 1.933 114 A HA 0.019 4.339 4.320 0.001 0.000 0.218 114 A C 2.618 180.215 177.584 0.021 0.000 1.175 114 A CA 2.231 54.275 52.037 0.012 0.000 0.628 114 A CB -0.670 18.338 19.000 0.014 0.000 0.814 114 A HN 0.380 nan 8.150 nan 0.000 0.444 115 S N -1.193 114.530 115.700 0.039 0.000 2.387 115 S HA -0.159 4.312 4.470 0.001 0.000 0.226 115 S C 1.979 176.681 174.600 0.169 0.000 1.026 115 S CA 1.314 59.590 58.200 0.126 0.000 0.972 115 S CB -0.734 62.569 63.200 0.172 0.000 0.814 115 S HN 0.705 nan 8.310 nan 0.000 0.477 116 C N 1.465 120.845 119.300 0.133 0.000 2.413 116 C HA -0.066 4.394 4.460 0.001 0.000 0.277 116 C C 2.658 177.661 174.990 0.021 0.000 1.228 116 C CA 1.211 60.219 59.018 -0.017 0.000 1.731 116 C CB -1.194 26.472 27.740 -0.124 0.000 2.042 116 C HN 0.668 nan 8.230 nan 0.000 0.468 117 K N 1.204 121.625 120.400 0.036 0.000 2.057 117 K HA -0.133 4.187 4.320 0.001 0.000 0.207 117 K C 2.149 178.745 176.600 -0.006 0.000 1.049 117 K CA 1.569 57.876 56.287 0.035 0.000 0.931 117 K CB -0.325 32.186 32.500 0.018 0.000 0.714 117 K HN 0.415 nan 8.250 nan 0.000 0.440 118 A N 0.488 123.304 122.820 -0.008 0.000 1.940 118 A HA -0.198 4.123 4.320 0.001 0.000 0.219 118 A C 2.397 179.932 177.584 -0.082 0.000 1.176 118 A CA 1.750 53.762 52.037 -0.041 0.000 0.631 118 A CB -1.004 17.984 19.000 -0.019 0.000 0.814 118 A HN 0.581 nan 8.150 nan 0.000 0.446 119 C N -2.307 116.974 119.300 -0.032 0.000 2.519 119 C HA 0.086 4.547 4.460 0.001 0.000 0.281 119 C C 2.518 177.525 174.990 0.029 0.000 1.331 119 C CA 0.785 59.793 59.018 -0.017 0.000 1.725 119 C CB -1.216 26.546 27.740 0.036 0.000 2.079 119 C HN 0.800 nan 8.230 nan 0.000 0.496 120 H N 0.263 119.280 119.070 -0.088 0.000 2.290 120 H HA -0.177 4.379 4.556 0.001 0.000 0.298 120 H C 1.573 176.857 175.328 -0.073 0.000 1.087 120 H CA 2.001 58.008 56.048 -0.069 0.000 1.291 120 H CB -0.033 29.686 29.762 -0.072 0.000 1.369 120 H HN 0.392 nan 8.280 nan 0.000 0.492 121 D N 0.293 120.623 120.400 -0.118 0.000 2.178 121 D HA -0.106 4.534 4.640 0.001 0.000 0.201 121 D C 2.148 178.330 176.300 -0.197 0.000 0.980 121 D CA 1.051 54.939 54.000 -0.188 0.000 0.842 121 D CB -0.416 40.290 40.800 -0.157 0.000 0.948 121 D HN 0.506 nan 8.370 nan 0.000 0.472 122 A N -0.527 122.107 122.820 -0.311 0.000 1.969 122 A HA -0.145 4.175 4.320 0.001 0.000 0.218 122 A C 1.241 178.506 177.584 -0.533 0.000 1.169 122 A CA 1.145 52.831 52.037 -0.584 0.000 0.635 122 A CB -0.361 17.987 19.000 -1.087 0.000 0.810 122 A HN 0.268 nan 8.150 nan 0.000 0.445 123 Y N -1.807 118.470 120.300 -0.039 0.000 2.423 123 Y HA 0.517 5.067 4.550 0.000 0.000 0.257 123 Y C 1.248 177.138 175.900 -0.018 0.000 1.087 123 Y CA -0.814 57.249 58.100 -0.063 0.000 1.258 123 Y CB -0.307 38.068 38.460 -0.143 0.000 1.237 123 Y HN 0.207 nan 8.280 nan 0.000 0.517 124 A N 1.849 124.754 122.820 0.140 0.000 2.451 124 A HA 0.168 4.488 4.320 0.001 0.000 0.266 124 A C 0.462 178.085 177.584 0.065 0.000 1.119 124 A CA -0.392 51.720 52.037 0.125 0.000 0.786 124 A CB -0.095 18.983 19.000 0.131 0.000 1.061 124 A HN 0.247 nan 8.150 nan 0.000 0.503 125 K N 1.377 121.824 120.400 0.080 0.000 2.518 125 K HA 0.063 4.383 4.320 0.001 0.000 0.276 125 K C 0.398 177.014 176.600 0.027 0.000 0.974 125 K CA 0.674 56.994 56.287 0.055 0.000 0.986 125 K CB 0.371 32.910 32.500 0.065 0.000 0.901 125 K HN 0.831 nan 8.250 nan 0.000 0.497 126 K N 0.000 120.409 120.400 0.014 0.000 2.780 126 K HA 0.000 4.320 4.320 0.001 0.000 0.191 126 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 126 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543