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 1e83_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYRKK 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 0.000 175.768 175.800 -0.054 0.000 0.967 2 F CA 0.000 57.953 58.000 -0.079 0.000 1.383 2 F CB 0.000 38.938 39.000 -0.104 0.000 1.145 3 A N 0.320 123.185 122.820 0.075 0.000 1.909 3 A HA 0.035 4.356 4.320 0.001 0.000 0.221 3 A C 1.672 179.278 177.584 0.037 0.000 1.223 3 A CA 2.758 54.815 52.037 0.033 0.000 0.658 3 A CB -0.584 18.425 19.000 0.015 0.000 0.831 3 A HN 0.583 nan 8.150 nan 0.000 0.462 4 K N -1.937 118.490 120.400 0.044 0.000 2.350 4 K HA 0.590 4.910 4.320 0.001 0.000 0.241 4 K C -1.952 174.657 176.600 0.014 0.000 0.994 4 K CA -1.293 55.006 56.287 0.019 0.000 0.839 4 K CB 0.099 32.601 32.500 0.004 0.000 1.244 4 K HN 0.030 nan 8.250 nan 0.000 0.443 5 P HA -0.233 nan 4.420 nan 0.000 0.217 5 P C 0.537 177.801 177.300 -0.060 0.000 1.151 5 P CA 1.589 64.653 63.100 -0.060 0.000 0.849 5 P CB 0.302 31.951 31.700 -0.086 0.000 0.787 6 E N -0.616 119.563 120.200 -0.035 0.000 2.160 6 E HA -0.168 4.182 4.350 0.001 0.000 0.195 6 E C 1.716 178.307 176.600 -0.014 0.000 0.991 6 E CA 1.184 57.567 56.400 -0.027 0.000 0.810 6 E CB -0.708 28.983 29.700 -0.014 0.000 0.742 6 E HN 0.391 nan 8.360 nan 0.000 0.466 7 D N -0.010 120.402 120.400 0.020 0.000 2.123 7 D HA -0.066 4.575 4.640 0.001 0.000 0.200 7 D C 1.922 178.250 176.300 0.046 0.000 0.976 7 D CA 1.213 55.264 54.000 0.084 0.000 0.831 7 D CB -0.164 40.732 40.800 0.160 0.000 0.974 7 D HN 0.203 nan 8.370 nan 0.000 0.469 8 A N 1.216 123.971 122.820 -0.109 0.000 1.908 8 A HA -0.145 4.175 4.320 0.001 0.000 0.218 8 A C 2.577 179.950 177.584 -0.351 0.000 1.181 8 A CA 1.179 52.906 52.037 -0.516 0.000 0.627 8 A CB -0.801 17.899 19.000 -0.501 0.000 0.818 8 A HN 0.116 nan 8.150 nan 0.000 0.445 9 V N 0.199 119.986 119.914 -0.210 0.000 2.261 9 V HA -0.288 3.832 4.120 0.001 0.000 0.246 9 V C 2.568 178.589 176.094 -0.121 0.000 1.047 9 V CA 2.485 64.679 62.300 -0.176 0.000 1.015 9 V CB -0.663 31.101 31.823 -0.098 0.000 0.642 9 V HN 0.734 nan 8.190 nan 0.000 0.446 10 K N -0.931 119.436 120.400 -0.056 0.000 2.057 10 K HA -0.249 4.071 4.320 0.001 0.000 0.207 10 K C 2.246 178.844 176.600 -0.002 0.000 1.049 10 K CA 1.946 58.222 56.287 -0.018 0.000 0.931 10 K CB -0.415 32.096 32.500 0.018 0.000 0.714 10 K HN 0.502 nan 8.250 nan 0.000 0.440 11 Y N 2.352 122.592 120.300 -0.100 0.000 2.070 11 Y HA -0.300 4.251 4.550 0.001 0.000 0.280 11 Y C 2.346 178.148 175.900 -0.163 0.000 1.148 11 Y CA 2.528 60.577 58.100 -0.084 0.000 1.125 11 Y CB -0.270 38.179 38.460 -0.018 0.000 0.975 11 Y HN 0.098 nan 8.280 nan 0.000 0.492 12 R N 0.213 120.661 120.500 -0.086 0.000 2.127 12 R HA -0.203 4.137 4.340 0.001 0.000 0.238 12 R C 1.939 178.116 176.300 -0.205 0.000 1.134 12 R CA 1.923 57.881 56.100 -0.237 0.000 0.975 12 R CB -0.882 29.106 30.300 -0.520 0.000 0.865 12 R HN 0.490 nan 8.270 nan 0.000 0.447 13 Q N 1.026 120.733 119.800 -0.155 0.000 2.050 13 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 13 Q C 2.334 178.271 176.000 -0.106 0.000 0.980 13 Q CA 2.067 57.813 55.803 -0.095 0.000 0.840 13 Q CB -0.005 28.694 28.738 -0.066 0.000 0.898 13 Q HN 0.391 nan 8.270 nan 0.000 0.424 14 S N 0.808 116.423 115.700 -0.141 0.000 2.359 14 S HA -0.213 4.258 4.470 0.001 0.000 0.224 14 S C 2.054 176.544 174.600 -0.182 0.000 1.035 14 S CA 1.185 59.295 58.200 -0.149 0.000 1.018 14 S CB -0.338 62.752 63.200 -0.184 0.000 0.876 14 S HN 0.514 nan 8.310 nan 0.000 0.448 15 A N 1.081 123.721 122.820 -0.299 0.000 1.898 15 A HA 0.030 4.350 4.320 0.001 0.000 0.216 15 A C 2.124 179.621 177.584 -0.144 0.000 1.181 15 A CA 1.114 52.985 52.037 -0.276 0.000 0.620 15 A CB -0.653 18.110 19.000 -0.395 0.000 0.819 15 A HN 0.448 nan 8.150 nan 0.000 0.442 16 L N -0.920 120.226 121.223 -0.128 0.000 2.141 16 L HA -0.122 4.218 4.340 0.001 0.000 0.209 16 L C 2.753 179.620 176.870 -0.005 0.000 1.094 16 L CA 1.536 56.343 54.840 -0.056 0.000 0.763 16 L CB -0.634 41.410 42.059 -0.024 0.000 0.908 16 L HN 0.328 nan 8.230 nan 0.000 0.437 17 T N 0.187 114.731 114.554 -0.016 0.000 2.674 17 T HA -0.153 4.198 4.350 0.001 0.000 0.265 17 T C 1.950 176.677 174.700 0.046 0.000 1.039 17 T CA 1.242 63.349 62.100 0.011 0.000 1.150 17 T CB -0.208 68.656 68.868 -0.008 0.000 0.864 17 T HN 0.178 nan 8.240 nan 0.000 0.427 18 L N 0.313 121.564 121.223 0.046 0.000 2.042 18 L HA -0.127 4.214 4.340 0.001 0.000 0.210 18 L C 2.692 179.691 176.870 0.215 0.000 1.076 18 L CA 1.436 56.354 54.840 0.130 0.000 0.749 18 L CB -0.607 41.506 42.059 0.089 0.000 0.893 18 L HN 0.343 nan 8.230 nan 0.000 0.432 19 M N -0.479 119.208 119.600 0.144 0.000 2.108 19 M HA -0.197 4.283 4.480 0.001 0.000 0.261 19 M C 2.542 178.984 176.300 0.236 0.000 1.066 19 M CA 1.956 57.373 55.300 0.195 0.000 1.107 19 M CB -0.627 32.060 32.600 0.146 0.000 1.356 19 M HN 0.300 nan 8.290 nan 0.000 0.406 20 A N -0.495 122.429 122.820 0.172 0.000 1.933 20 A HA -0.184 4.137 4.320 0.001 0.000 0.218 20 A C 2.303 180.002 177.584 0.192 0.000 1.175 20 A CA 2.264 54.416 52.037 0.192 0.000 0.628 20 A CB -0.913 18.165 19.000 0.130 0.000 0.814 20 A HN 0.476 nan 8.150 nan 0.000 0.444 21 S N -1.343 114.432 115.700 0.125 0.000 2.355 21 S HA -0.183 4.287 4.470 0.001 0.000 0.222 21 S C 2.010 176.600 174.600 -0.017 0.000 1.031 21 S CA 1.303 59.515 58.200 0.021 0.000 0.993 21 S CB -0.594 62.574 63.200 -0.054 0.000 0.859 21 S HN 0.723 nan 8.310 nan 0.000 0.453 22 H N -0.921 118.234 119.070 0.142 0.000 2.428 22 H HA -0.019 4.538 4.556 0.001 0.000 0.296 22 H C 1.923 177.384 175.328 0.222 0.000 1.062 22 H CA 1.398 57.538 56.048 0.153 0.000 1.350 22 H CB -0.378 29.468 29.762 0.139 0.000 1.403 22 H HN 0.537 nan 8.280 nan 0.000 0.533 23 F N 1.255 121.335 119.950 0.217 0.000 2.039 23 F HA -0.025 4.503 4.527 0.001 0.000 0.294 23 F C 2.639 178.598 175.800 0.266 0.000 1.130 23 F CA 1.558 59.678 58.000 0.200 0.000 1.189 23 F CB -0.752 38.304 39.000 0.093 0.000 0.983 23 F HN 0.035 nan 8.300 nan 0.000 0.471 24 G N 0.734 109.602 108.800 0.113 0.000 2.462 24 G HA2 -0.307 3.654 3.960 0.001 0.000 0.220 24 G HA3 -0.307 3.654 3.960 0.001 0.000 0.220 24 G C 1.615 176.531 174.900 0.028 0.000 1.121 24 G CA 0.890 46.030 45.100 0.067 0.000 0.758 24 G HN 0.550 nan 8.290 nan 0.000 0.559 25 R N -0.431 120.078 120.500 0.016 0.000 2.280 25 R HA 0.231 4.571 4.340 0.001 0.000 0.207 25 R C 1.951 178.230 176.300 -0.034 0.000 1.043 25 R CA 0.815 56.906 56.100 -0.015 0.000 1.006 25 R CB -0.310 29.968 30.300 -0.035 0.000 0.885 25 R HN 0.343 nan 8.270 nan 0.000 0.467 26 M N 0.933 120.507 119.600 -0.044 0.000 2.556 26 M HA 0.081 4.561 4.480 0.001 0.000 0.245 26 M C 1.038 177.107 176.300 -0.386 0.000 1.128 26 M CA 0.606 55.818 55.300 -0.146 0.000 1.069 26 M CB 0.312 32.857 32.600 -0.090 0.000 1.469 26 M HN 0.126 nan 8.290 nan 0.000 0.494 27 T N 1.546 115.926 114.554 -0.290 0.000 2.635 27 T HA -0.131 4.219 4.350 0.001 0.000 0.267 27 T C -0.751 173.796 174.700 -0.255 0.000 1.040 27 T CA 1.526 63.436 62.100 -0.317 0.000 1.156 27 T CB -1.509 67.325 68.868 -0.056 0.000 0.863 27 T HN 0.260 nan 8.240 nan 0.000 0.430 28 P HA -0.027 nan 4.420 nan 0.000 0.216 28 P C 1.606 178.827 177.300 -0.131 0.000 1.150 28 P CA 0.591 63.624 63.100 -0.111 0.000 0.837 28 P CB -0.191 31.469 31.700 -0.067 0.000 0.786 29 V N -0.016 119.803 119.914 -0.157 0.000 2.323 29 V HA -0.172 3.949 4.120 0.001 0.000 0.244 29 V C 2.515 178.477 176.094 -0.220 0.000 1.041 29 V CA 2.059 64.278 62.300 -0.134 0.000 1.025 29 V CB -1.477 30.305 31.823 -0.068 0.000 0.656 29 V HN 0.035 nan 8.190 nan 0.000 0.451 30 V N -1.881 117.810 119.914 -0.371 0.000 2.759 30 V HA -0.076 4.045 4.120 0.001 0.000 0.256 30 V C 2.105 178.044 176.094 -0.260 0.000 1.080 30 V CA 1.549 63.613 62.300 -0.393 0.000 1.101 30 V CB -0.818 30.608 31.823 -0.663 0.000 0.698 30 V HN 0.334 nan 8.190 nan 0.000 0.477 31 K N 1.093 121.363 120.400 -0.218 0.000 2.444 31 K HA 0.356 4.677 4.320 0.001 0.000 0.193 31 K C 1.594 178.138 176.600 -0.094 0.000 1.024 31 K CA 0.449 56.658 56.287 -0.129 0.000 1.077 31 K CB -0.338 32.096 32.500 -0.110 0.000 0.833 31 K HN 0.815 nan 8.250 nan 0.000 0.517 32 G N 0.884 109.624 108.800 -0.100 0.000 2.148 32 G HA2 -0.359 3.602 3.960 0.001 0.000 0.254 32 G HA3 -0.359 3.602 3.960 0.001 0.000 0.254 32 G C 0.698 175.570 174.900 -0.046 0.000 0.981 32 G CA 0.656 45.717 45.100 -0.065 0.000 0.670 32 G HN 0.461 nan 8.290 nan 0.000 0.528 33 Q N -0.446 119.323 119.800 -0.052 0.000 2.425 33 Q HA 0.544 4.885 4.340 0.001 0.000 0.204 33 Q C 1.080 177.063 176.000 -0.028 0.000 0.933 33 Q CA 0.939 56.720 55.803 -0.037 0.000 0.939 33 Q CB 0.549 29.263 28.738 -0.039 0.000 1.044 33 Q HN 1.009 nan 8.270 nan 0.000 0.513 34 A N 1.783 124.587 122.820 -0.028 0.000 2.486 34 A HA 0.544 4.864 4.320 0.001 0.000 0.300 34 A C -2.653 174.935 177.584 0.007 0.000 1.048 34 A CA -1.616 50.413 52.037 -0.013 0.000 0.696 34 A CB 0.950 19.940 19.000 -0.018 0.000 1.278 34 A HN -0.110 nan 8.150 nan 0.000 0.405 35 P HA 0.053 nan 4.420 nan 0.000 0.268 35 P C -1.052 176.304 177.300 0.094 0.000 1.205 35 P CA 0.207 63.334 63.100 0.046 0.000 0.771 35 P CB 0.301 32.014 31.700 0.023 0.000 0.858 36 Y N 2.701 122.980 120.300 -0.036 0.000 2.436 36 Y HA 0.204 4.754 4.550 0.001 0.000 0.336 36 Y C -0.017 175.870 175.900 -0.022 0.000 1.049 36 Y CA -0.779 57.300 58.100 -0.035 0.000 1.294 36 Y CB 0.114 38.553 38.460 -0.035 0.000 1.179 36 Y HN 0.266 nan 8.280 nan 0.000 0.520 37 D N 5.530 125.793 120.400 -0.228 0.000 2.472 37 D HA 0.332 4.973 4.640 0.001 0.000 0.234 37 D C 0.611 176.586 176.300 -0.541 0.000 1.088 37 D CA 0.151 53.957 54.000 -0.323 0.000 0.882 37 D CB 1.151 41.873 40.800 -0.131 0.000 1.037 37 D HN 0.762 nan 8.370 nan 0.000 0.520 38 A N 3.724 126.019 122.820 -0.875 0.000 1.908 38 A HA -0.093 4.228 4.320 0.001 0.000 0.218 38 A C 2.122 179.552 177.584 -0.256 0.000 1.181 38 A CA 1.972 53.555 52.037 -0.757 0.000 0.627 38 A CB -0.541 18.154 19.000 -0.508 0.000 0.818 38 A HN 0.609 nan 8.150 nan 0.000 0.445 39 A N -1.374 121.336 122.820 -0.184 0.000 1.877 39 A HA -0.221 4.100 4.320 0.001 0.000 0.216 39 A C 2.212 179.764 177.584 -0.052 0.000 1.186 39 A CA 1.871 53.857 52.037 -0.085 0.000 0.620 39 A CB -0.553 18.407 19.000 -0.065 0.000 0.822 39 A HN 0.510 nan 8.150 nan 0.000 0.443 40 Q N -0.180 119.582 119.800 -0.064 0.000 2.061 40 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 40 Q C 2.017 178.029 176.000 0.021 0.000 0.984 40 Q CA 1.543 57.337 55.803 -0.016 0.000 0.846 40 Q CB -0.329 28.397 28.738 -0.020 0.000 0.902 40 Q HN 0.584 nan 8.270 nan 0.000 0.421 41 I N 1.140 121.725 120.570 0.024 0.000 2.286 41 I HA -0.265 3.905 4.170 0.001 0.000 0.248 41 I C 2.428 178.606 176.117 0.101 0.000 1.115 41 I CA 1.295 62.656 61.300 0.102 0.000 1.392 41 I CB -0.993 37.140 38.000 0.222 0.000 1.065 41 I HN 0.286 nan 8.210 nan 0.000 0.418 42 K N 1.223 121.662 120.400 0.066 0.000 2.032 42 K HA -0.186 4.135 4.320 0.001 0.000 0.209 42 K C 2.236 178.868 176.600 0.054 0.000 1.048 42 K CA 1.695 58.019 56.287 0.062 0.000 0.927 42 K CB -0.017 32.506 32.500 0.037 0.000 0.712 42 K HN 0.222 nan 8.250 nan 0.000 0.441 43 A N 1.482 124.327 122.820 0.041 0.000 1.865 43 A HA -0.269 4.052 4.320 0.001 0.000 0.217 43 A C 1.940 179.560 177.584 0.060 0.000 1.191 43 A CA 2.215 54.277 52.037 0.041 0.000 0.623 43 A CB -1.092 17.929 19.000 0.035 0.000 0.826 43 A HN 0.599 nan 8.150 nan 0.000 0.444 44 N N -0.446 118.309 118.700 0.091 0.000 2.223 44 N HA -0.117 4.624 4.740 0.001 0.000 0.185 44 N C 1.334 176.924 175.510 0.134 0.000 1.016 44 N CA 1.628 54.762 53.050 0.141 0.000 0.863 44 N CB -0.228 38.367 38.487 0.180 0.000 0.983 44 N HN 0.163 nan 8.380 nan 0.000 0.429 45 V N 0.772 120.760 119.914 0.123 0.000 2.548 45 V HA -0.086 4.034 4.120 0.001 0.000 0.249 45 V C 2.190 178.330 176.094 0.077 0.000 1.055 45 V CA 1.256 63.630 62.300 0.124 0.000 1.065 45 V CB -0.473 31.428 31.823 0.129 0.000 0.681 45 V HN 0.349 nan 8.190 nan 0.000 0.462 46 E N 0.210 120.442 120.200 0.053 0.000 2.077 46 E HA -0.164 4.186 4.350 0.001 0.000 0.193 46 E C 2.334 178.935 176.600 0.002 0.000 0.989 46 E CA 1.275 57.691 56.400 0.028 0.000 0.800 46 E CB -0.298 29.415 29.700 0.022 0.000 0.746 46 E HN 0.484 nan 8.360 nan 0.000 0.452 47 V N 1.655 121.553 119.914 -0.027 0.000 2.295 47 V HA -0.257 3.863 4.120 0.001 0.000 0.246 47 V C 2.530 178.555 176.094 -0.114 0.000 1.049 47 V CA 1.653 63.875 62.300 -0.130 0.000 1.024 47 V CB -0.573 31.062 31.823 -0.313 0.000 0.648 47 V HN 0.195 nan 8.190 nan 0.000 0.447 48 L N 0.558 121.763 121.223 -0.029 0.000 2.083 48 L HA -0.175 4.166 4.340 0.001 0.000 0.209 48 L C 2.423 179.337 176.870 0.073 0.000 1.083 48 L CA 2.279 57.160 54.840 0.068 0.000 0.752 48 L CB -0.861 41.315 42.059 0.195 0.000 0.899 48 L HN 0.317 nan 8.230 nan 0.000 0.433 49 K N -1.115 119.315 120.400 0.051 0.000 2.009 49 K HA -0.209 4.112 4.320 0.001 0.000 0.210 49 K C 1.893 178.522 176.600 0.048 0.000 1.049 49 K CA 2.217 58.527 56.287 0.039 0.000 0.929 49 K CB -0.407 32.108 32.500 0.025 0.000 0.714 49 K HN 0.426 nan 8.250 nan 0.000 0.440 50 T N 2.071 116.643 114.554 0.031 0.000 2.635 50 T HA -0.167 4.184 4.350 0.001 0.000 0.267 50 T C 1.837 176.566 174.700 0.047 0.000 1.040 50 T CA 1.710 63.830 62.100 0.033 0.000 1.156 50 T CB -0.195 68.676 68.868 0.006 0.000 0.863 50 T HN 0.195 nan 8.240 nan 0.000 0.430 51 L N 1.366 122.605 121.223 0.028 0.000 2.141 51 L HA -0.078 4.263 4.340 0.001 0.000 0.209 51 L C 2.812 179.731 176.870 0.081 0.000 1.094 51 L CA 1.368 56.225 54.840 0.028 0.000 0.763 51 L CB -0.588 41.473 42.059 0.005 0.000 0.908 51 L HN 0.389 nan 8.230 nan 0.000 0.437 52 S N -0.434 115.367 115.700 0.168 0.000 2.481 52 S HA -0.004 4.466 4.470 0.001 0.000 0.231 52 S C 1.910 176.769 174.600 0.431 0.000 0.996 52 S CA 0.554 58.970 58.200 0.359 0.000 0.942 52 S CB -0.051 63.373 63.200 0.374 0.000 0.768 52 S HN 0.312 nan 8.310 nan 0.000 0.520 53 A N 1.474 124.451 122.820 0.263 0.000 2.123 53 A HA 0.391 4.712 4.320 0.001 0.000 0.214 53 A C 2.093 179.779 177.584 0.170 0.000 1.152 53 A CA 0.363 52.586 52.037 0.310 0.000 0.728 53 A CB -0.531 18.592 19.000 0.205 0.000 0.814 53 A HN 0.550 nan 8.150 nan 0.000 0.464 54 L N -0.410 120.838 121.223 0.041 0.000 2.072 54 L HA -0.063 4.277 4.340 0.001 0.000 0.205 54 L C -0.510 176.317 176.870 -0.071 0.000 1.079 54 L CA 1.028 55.895 54.840 0.045 0.000 0.752 54 L CB -1.757 40.344 42.059 0.070 0.000 0.906 54 L HN 0.195 nan 8.230 nan 0.000 0.436 55 P HA -0.179 nan 4.420 nan 0.000 0.218 55 P C 1.090 178.230 177.300 -0.267 0.000 1.148 55 P CA 1.529 64.307 63.100 -0.536 0.000 0.822 55 P CB -0.128 30.949 31.700 -1.039 0.000 0.784 56 W N -0.078 121.446 121.300 0.374 0.000 2.467 56 W HA 0.103 4.764 4.660 0.001 0.000 0.275 56 W C 2.366 179.083 176.519 0.330 0.000 1.239 56 W CA 0.382 57.957 57.345 0.384 0.000 1.266 56 W CB -1.126 28.464 29.460 0.216 0.000 1.112 56 W HN -0.118 nan 8.180 nan 0.000 0.576 57 A N 0.701 123.727 122.820 0.344 0.000 2.119 57 A HA 0.218 4.539 4.320 0.001 0.000 0.217 57 A C 1.915 179.584 177.584 0.140 0.000 1.153 57 A CA 1.312 53.504 52.037 0.259 0.000 0.692 57 A CB -0.710 18.432 19.000 0.237 0.000 0.799 57 A HN 0.155 nan 8.150 nan 0.000 0.458 58 A N -1.706 121.076 122.820 -0.064 0.000 2.370 58 A HA 0.512 4.833 4.320 0.001 0.000 0.238 58 A C 0.208 177.600 177.584 -0.321 0.000 1.289 58 A CA -0.146 51.571 52.037 -0.533 0.000 0.885 58 A CB -0.559 17.943 19.000 -0.831 0.000 0.961 58 A HN 0.349 nan 8.150 nan 0.000 0.499 59 F N -0.134 119.840 119.950 0.041 0.000 2.893 59 F HA 0.395 4.923 4.527 0.001 0.000 0.340 59 F C 1.327 177.290 175.800 0.273 0.000 1.300 59 F CA -0.488 57.604 58.000 0.155 0.000 1.227 59 F CB 0.516 39.490 39.000 -0.043 0.000 1.044 59 F HN 0.230 nan 8.300 nan 0.000 0.512 60 G N 0.403 109.399 108.800 0.328 0.000 2.510 60 G HA2 0.391 4.352 3.960 0.001 0.000 0.280 60 G HA3 0.391 4.352 3.960 0.001 0.000 0.280 60 G C -2.611 172.471 174.900 0.303 0.000 1.386 60 G CA -1.563 43.717 45.100 0.299 0.000 1.047 60 G HN -0.087 nan 8.290 nan 0.000 0.527 61 P HA 0.213 nan 4.420 nan 0.000 0.264 61 P C 0.654 177.918 177.300 -0.059 0.000 1.193 61 P CA 1.581 64.719 63.100 0.064 0.000 0.763 61 P CB 0.812 32.544 31.700 0.053 0.000 0.810 62 G N 2.261 110.914 108.800 -0.245 0.000 2.137 62 G HA2 -0.219 3.741 3.960 0.001 0.000 0.237 62 G HA3 -0.219 3.741 3.960 0.001 0.000 0.237 62 G C 0.400 175.137 174.900 -0.273 0.000 1.002 62 G CA 0.389 45.334 45.100 -0.257 0.000 0.702 62 G HN 0.699 nan 8.290 nan 0.000 0.515 63 T N -1.935 112.404 114.554 -0.358 0.000 3.331 63 T HA 0.527 4.877 4.350 0.001 0.000 0.282 63 T C 0.347 174.853 174.700 -0.323 0.000 1.010 63 T CA 0.157 62.123 62.100 -0.223 0.000 0.928 63 T CB 0.700 69.530 68.868 -0.063 0.000 1.154 63 T HN 0.324 nan 8.240 nan 0.000 0.516 64 E N 1.431 121.201 120.200 -0.716 0.000 2.604 64 E HA 0.444 4.795 4.350 0.001 0.000 0.267 64 E C 0.943 177.440 176.600 -0.172 0.000 0.970 64 E CA 1.561 57.611 56.400 -0.583 0.000 0.956 64 E CB -0.197 29.216 29.700 -0.477 0.000 0.939 64 E HN 0.821 nan 8.360 nan 0.000 0.465 65 G N -0.205 108.588 108.800 -0.010 0.000 2.369 65 G HA2 0.479 4.440 3.960 0.001 0.000 0.307 65 G HA3 0.479 4.440 3.960 0.001 0.000 0.307 65 G C 0.276 175.215 174.900 0.065 0.000 1.327 65 G CA -0.222 44.880 45.100 0.004 0.000 0.963 65 G HN 1.100 nan 8.290 nan 0.000 0.590 66 G N -0.050 108.771 108.800 0.035 0.000 2.561 66 G HA2 -0.162 3.798 3.960 0.001 0.000 0.289 66 G HA3 -0.162 3.798 3.960 0.001 0.000 0.289 66 G C 0.406 175.344 174.900 0.064 0.000 1.169 66 G CA 1.216 46.339 45.100 0.038 0.000 0.980 66 G HN 1.420 nan 8.290 nan 0.000 0.550 67 D N 1.853 122.303 120.400 0.084 0.000 2.424 67 D HA 0.534 5.175 4.640 0.001 0.000 0.220 67 D C 1.040 177.431 176.300 0.151 0.000 1.150 67 D CA 0.731 54.785 54.000 0.090 0.000 0.831 67 D CB 0.250 41.078 40.800 0.048 0.000 0.981 67 D HN 0.825 nan 8.370 nan 0.000 0.500 68 A N 0.924 123.879 122.820 0.225 0.000 2.409 68 A HA 0.307 4.627 4.320 0.001 0.000 0.267 68 A C 0.685 178.448 177.584 0.297 0.000 1.127 68 A CA -0.272 51.952 52.037 0.311 0.000 0.795 68 A CB 0.386 19.687 19.000 0.502 0.000 1.061 68 A HN 0.037 nan 8.150 nan 0.000 0.502 69 R N 3.089 123.739 120.500 0.250 0.000 2.594 69 R HA 0.177 4.518 4.340 0.001 0.000 0.272 69 R C -1.494 175.009 176.300 0.339 0.000 1.074 69 R CA -1.341 54.904 56.100 0.243 0.000 1.105 69 R CB 0.483 30.912 30.300 0.215 0.000 1.008 69 R HN 0.526 nan 8.270 nan 0.000 0.472 70 P HA -0.103 nan 4.420 nan 0.000 0.220 70 P C 0.158 177.673 177.300 0.359 0.000 1.148 70 P CA 1.131 64.461 63.100 0.383 0.000 0.803 70 P CB 0.307 32.129 31.700 0.204 0.000 0.782 71 E N -0.305 120.048 120.200 0.255 0.000 2.265 71 E HA -0.096 4.254 4.350 0.001 0.000 0.196 71 E C 1.971 178.664 176.600 0.154 0.000 0.996 71 E CA 0.481 57.028 56.400 0.243 0.000 0.832 71 E CB -1.067 28.798 29.700 0.277 0.000 0.756 71 E HN 0.293 nan 8.360 nan 0.000 0.491 72 I N -0.407 120.086 120.570 -0.129 0.000 2.185 72 I HA -0.289 3.881 4.170 0.001 0.000 0.246 72 I C 1.693 177.297 176.117 -0.855 0.000 1.088 72 I CA 1.241 61.941 61.300 -1.000 0.000 1.347 72 I CB -0.222 36.702 38.000 -1.794 0.000 1.041 72 I HN 0.299 nan 8.210 nan 0.000 0.415 73 W N -0.149 121.039 121.300 -0.186 0.000 2.762 73 W HA 0.067 4.728 4.660 0.001 0.000 0.265 73 W C 2.817 179.311 176.519 -0.042 0.000 1.263 73 W CA 0.906 58.183 57.345 -0.114 0.000 1.411 73 W CB -0.629 28.786 29.460 -0.074 0.000 1.065 73 W HN 0.214 nan 8.180 nan 0.000 0.609 74 S N -0.525 115.301 115.700 0.211 0.000 2.489 74 S HA -0.058 4.412 4.470 0.001 0.000 0.228 74 S C 0.300 174.961 174.600 0.103 0.000 0.995 74 S CA 0.749 59.032 58.200 0.139 0.000 0.934 74 S CB -0.281 62.994 63.200 0.126 0.000 0.771 74 S HN -0.043 nan 8.310 nan 0.000 0.522 75 D N 1.342 121.799 120.400 0.095 0.000 2.607 75 D HA 0.569 5.210 4.640 0.001 0.000 0.318 75 D C 0.846 177.171 176.300 0.042 0.000 1.212 75 D CA -0.004 54.052 54.000 0.094 0.000 0.861 75 D CB 0.972 41.870 40.800 0.164 0.000 1.064 75 D HN 0.331 nan 8.370 nan 0.000 0.500 76 A N 0.779 123.604 122.820 0.009 0.000 1.898 76 A HA 0.003 4.324 4.320 0.001 0.000 0.216 76 A C 2.212 179.797 177.584 0.002 0.000 1.181 76 A CA 1.626 53.643 52.037 -0.033 0.000 0.620 76 A CB -0.149 18.846 19.000 -0.009 0.000 0.819 76 A HN 0.404 nan 8.150 nan 0.000 0.442 77 A N -0.517 122.310 122.820 0.013 0.000 1.908 77 A HA -0.103 4.217 4.320 0.001 0.000 0.218 77 A C 2.440 180.022 177.584 -0.004 0.000 1.181 77 A CA 2.162 54.200 52.037 0.002 0.000 0.627 77 A CB -0.875 18.129 19.000 0.007 0.000 0.818 77 A HN 0.439 nan 8.150 nan 0.000 0.445 78 S N -1.501 114.218 115.700 0.032 0.000 2.383 78 S HA -0.087 4.384 4.470 0.001 0.000 0.227 78 S C 1.624 176.244 174.600 0.033 0.000 1.026 78 S CA 1.323 59.560 58.200 0.062 0.000 0.981 78 S CB -0.441 62.852 63.200 0.155 0.000 0.818 78 S HN 0.625 nan 8.310 nan 0.000 0.472 79 F N 2.674 122.477 119.950 -0.245 0.000 2.146 79 F HA -0.030 4.498 4.527 0.001 0.000 0.298 79 F C 2.134 177.684 175.800 -0.418 0.000 1.096 79 F CA 1.436 59.074 58.000 -0.603 0.000 1.275 79 F CB -0.285 38.194 39.000 -0.868 0.000 1.008 79 F HN -0.024 nan 8.300 nan 0.000 0.480 80 K N 0.429 120.729 120.400 -0.168 0.000 2.103 80 K HA -0.198 4.123 4.320 0.001 0.000 0.207 80 K C 1.998 178.427 176.600 -0.286 0.000 1.048 80 K CA 1.632 57.785 56.287 -0.223 0.000 0.930 80 K CB -0.452 31.995 32.500 -0.088 0.000 0.716 80 K HN 0.268 nan 8.250 nan 0.000 0.444 81 Q N 0.502 120.175 119.800 -0.210 0.000 2.079 81 Q HA -0.095 4.246 4.340 0.001 0.000 0.200 81 Q C 1.886 177.732 176.000 -0.256 0.000 0.974 81 Q CA 1.235 56.926 55.803 -0.187 0.000 0.840 81 Q CB -0.116 28.557 28.738 -0.108 0.000 0.898 81 Q HN 0.325 nan 8.270 nan 0.000 0.430 82 K N 0.837 121.041 120.400 -0.327 0.000 2.057 82 K HA -0.176 4.145 4.320 0.001 0.000 0.207 82 K C 2.025 178.293 176.600 -0.554 0.000 1.049 82 K CA 1.037 57.095 56.287 -0.381 0.000 0.931 82 K CB -0.111 32.188 32.500 -0.335 0.000 0.714 82 K HN 0.342 nan 8.250 nan 0.000 0.440 83 Q N 1.232 120.532 119.800 -0.833 0.000 2.046 83 Q HA -0.204 4.136 4.340 0.001 0.000 0.200 83 Q C 2.236 177.922 176.000 -0.524 0.000 0.975 83 Q CA 1.456 56.700 55.803 -0.933 0.000 0.836 83 Q CB 0.025 28.047 28.738 -1.194 0.000 0.896 83 Q HN 0.329 nan 8.270 nan 0.000 0.428 84 Q N -0.358 119.211 119.800 -0.386 0.000 2.167 84 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 84 Q C 1.850 177.725 176.000 -0.209 0.000 0.970 84 Q CA 1.210 56.861 55.803 -0.254 0.000 0.855 84 Q CB -0.157 28.468 28.738 -0.187 0.000 0.911 84 Q HN 0.459 nan 8.270 nan 0.000 0.438 85 A N 0.882 123.584 122.820 -0.197 0.000 1.858 85 A HA -0.201 4.120 4.320 0.001 0.000 0.216 85 A C 1.863 179.363 177.584 -0.141 0.000 1.190 85 A CA 1.395 53.343 52.037 -0.147 0.000 0.617 85 A CB -1.187 17.732 19.000 -0.135 0.000 0.827 85 A HN 0.639 nan 8.150 nan 0.000 0.443 86 F N 0.831 120.616 119.950 -0.275 0.000 2.120 86 F HA -0.242 4.285 4.527 0.001 0.000 0.300 86 F C 2.342 178.028 175.800 -0.190 0.000 1.095 86 F CA 2.373 60.220 58.000 -0.255 0.000 1.249 86 F CB -0.378 38.431 39.000 -0.318 0.000 0.995 86 F HN 0.344 nan 8.300 nan 0.000 0.480 87 Q N -0.358 119.182 119.800 -0.434 0.000 2.245 87 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 87 Q C 1.709 177.518 176.000 -0.319 0.000 0.955 87 Q CA 1.162 56.696 55.803 -0.448 0.000 0.870 87 Q CB -0.165 28.445 28.738 -0.215 0.000 0.945 87 Q HN 0.413 nan 8.270 nan 0.000 0.461 88 D N 0.599 120.856 120.400 -0.239 0.000 2.117 88 D HA -0.127 4.514 4.640 0.001 0.000 0.197 88 D C 1.491 177.688 176.300 -0.171 0.000 0.987 88 D CA 0.881 54.781 54.000 -0.168 0.000 0.829 88 D CB -0.180 40.543 40.800 -0.128 0.000 0.961 88 D HN 0.148 nan 8.370 nan 0.000 0.460 89 N N 0.566 119.136 118.700 -0.216 0.000 2.142 89 N HA -0.082 4.658 4.740 0.001 0.000 0.186 89 N C 1.866 177.257 175.510 -0.199 0.000 1.023 89 N CA 0.313 53.256 53.050 -0.179 0.000 0.852 89 N CB -0.167 38.217 38.487 -0.172 0.000 0.998 89 N HN 0.184 nan 8.380 nan 0.000 0.424 90 I N 0.746 121.106 120.570 -0.350 0.000 2.264 90 I HA -0.183 3.987 4.170 0.001 0.000 0.248 90 I C 2.085 178.122 176.117 -0.132 0.000 1.111 90 I CA 0.772 61.910 61.300 -0.270 0.000 1.382 90 I CB -0.931 36.814 38.000 -0.425 0.000 1.060 90 I HN -0.081 nan 8.210 nan 0.000 0.418 91 V N 1.195 121.031 119.914 -0.130 0.000 2.332 91 V HA -0.291 3.829 4.120 0.001 0.000 0.248 91 V C 2.508 178.577 176.094 -0.042 0.000 1.055 91 V CA 1.755 64.012 62.300 -0.071 0.000 1.038 91 V CB -0.682 31.100 31.823 -0.069 0.000 0.651 91 V HN 0.421 nan 8.190 nan 0.000 0.450 92 K N -0.397 119.975 120.400 -0.046 0.000 2.026 92 K HA -0.191 4.130 4.320 0.001 0.000 0.208 92 K C 2.124 178.730 176.600 0.011 0.000 1.048 92 K CA 1.528 57.804 56.287 -0.018 0.000 0.929 92 K CB -0.415 32.075 32.500 -0.017 0.000 0.713 92 K HN 0.278 nan 8.250 nan 0.000 0.439 93 L N 1.273 122.507 121.223 0.018 0.000 2.083 93 L HA -0.155 4.186 4.340 0.001 0.000 0.209 93 L C 2.080 178.991 176.870 0.068 0.000 1.083 93 L CA 1.623 56.506 54.840 0.072 0.000 0.752 93 L CB -0.315 41.815 42.059 0.118 0.000 0.899 93 L HN 0.016 nan 8.230 nan 0.000 0.433 94 S N -0.203 115.521 115.700 0.040 0.000 2.359 94 S HA -0.199 4.272 4.470 0.001 0.000 0.224 94 S C 2.119 176.741 174.600 0.037 0.000 1.035 94 S CA 1.212 59.435 58.200 0.039 0.000 1.018 94 S CB -0.700 62.511 63.200 0.019 0.000 0.876 94 S HN 0.661 nan 8.310 nan 0.000 0.448 95 A N 1.440 124.275 122.820 0.024 0.000 1.940 95 A HA 0.022 4.342 4.320 0.001 0.000 0.219 95 A C 2.313 179.918 177.584 0.035 0.000 1.176 95 A CA 1.866 53.917 52.037 0.023 0.000 0.631 95 A CB -0.993 18.014 19.000 0.012 0.000 0.814 95 A HN 0.536 nan 8.150 nan 0.000 0.446 96 A N -0.576 122.270 122.820 0.042 0.000 1.929 96 A HA 0.313 4.633 4.320 0.001 0.000 0.216 96 A C 2.446 180.076 177.584 0.076 0.000 1.176 96 A CA 1.675 53.740 52.037 0.048 0.000 0.628 96 A CB -0.802 18.222 19.000 0.041 0.000 0.816 96 A HN 0.967 nan 8.150 nan 0.000 0.444 97 A N 0.164 123.038 122.820 0.091 0.000 1.897 97 A HA -0.108 4.212 4.320 0.001 0.000 0.215 97 A C 1.675 179.320 177.584 0.101 0.000 1.181 97 A CA 1.690 53.802 52.037 0.126 0.000 0.620 97 A CB -0.469 18.605 19.000 0.124 0.000 0.821 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 D N 0.217 120.658 120.400 0.069 0.000 2.219 98 D HA -0.008 4.632 4.640 0.001 0.000 0.205 98 D C 1.959 178.289 176.300 0.050 0.000 0.970 98 D CA 1.369 55.399 54.000 0.050 0.000 0.851 98 D CB -0.247 40.575 40.800 0.036 0.000 0.943 98 D HN 0.446 nan 8.370 nan 0.000 0.488 99 A N -0.190 122.664 122.820 0.057 0.000 2.123 99 A HA 0.371 4.692 4.320 0.001 0.000 0.214 99 A C 1.785 179.415 177.584 0.076 0.000 1.152 99 A CA 1.103 53.172 52.037 0.053 0.000 0.728 99 A CB -0.194 18.832 19.000 0.044 0.000 0.814 99 A HN 0.238 nan 8.150 nan 0.000 0.464 100 G N -0.278 108.595 108.800 0.121 0.000 2.182 100 G HA2 -0.217 3.743 3.960 0.001 0.000 0.248 100 G HA3 -0.217 3.743 3.960 0.001 0.000 0.248 100 G C -0.266 174.782 174.900 0.246 0.000 1.042 100 G CA 0.357 45.575 45.100 0.198 0.000 0.775 100 G HN 0.587 nan 8.290 nan 0.000 0.501 101 D N -0.035 120.451 120.400 0.143 0.000 2.427 101 D HA 0.422 5.063 4.640 0.001 0.000 0.226 101 D C 1.369 177.627 176.300 -0.070 0.000 1.076 101 D CA -0.783 53.248 54.000 0.050 0.000 0.849 101 D CB 1.108 41.926 40.800 0.031 0.000 1.052 101 D HN 0.044 nan 8.370 nan 0.000 0.515 102 L N 4.324 125.430 121.223 -0.195 0.000 2.109 102 L HA -0.024 4.317 4.340 0.001 0.000 0.207 102 L C 1.330 178.054 176.870 -0.244 0.000 1.086 102 L CA 1.756 56.324 54.840 -0.453 0.000 0.760 102 L CB -0.170 41.529 42.059 -0.601 0.000 0.910 102 L HN 0.352 nan 8.230 nan 0.000 0.437 103 D N -0.259 120.061 120.400 -0.132 0.000 2.103 103 D HA -0.158 4.482 4.640 0.001 0.000 0.199 103 D C 2.068 178.335 176.300 -0.055 0.000 0.978 103 D CA 1.161 55.111 54.000 -0.084 0.000 0.829 103 D CB 0.033 40.803 40.800 -0.051 0.000 0.981 103 D HN 0.373 nan 8.370 nan 0.000 0.464 104 K N 0.425 120.802 120.400 -0.038 0.000 2.103 104 K HA -0.151 4.170 4.320 0.001 0.000 0.207 104 K C 2.139 178.736 176.600 -0.005 0.000 1.048 104 K CA 0.451 56.731 56.287 -0.012 0.000 0.930 104 K CB -0.178 32.322 32.500 -0.000 0.000 0.716 104 K HN 0.012 nan 8.250 nan 0.000 0.444 105 L N 1.681 122.882 121.223 -0.037 0.000 1.989 105 L HA -0.220 4.121 4.340 0.001 0.000 0.211 105 L C 2.518 179.400 176.870 0.019 0.000 1.071 105 L CA 1.707 56.537 54.840 -0.017 0.000 0.749 105 L CB -0.408 41.580 42.059 -0.119 0.000 0.890 105 L HN 0.083 nan 8.230 nan 0.000 0.431 106 R N -0.569 119.896 120.500 -0.059 0.000 2.105 106 R HA -0.192 4.149 4.340 0.001 0.000 0.239 106 R C 2.031 178.375 176.300 0.074 0.000 1.135 106 R CA 1.544 57.622 56.100 -0.036 0.000 0.967 106 R CB -0.427 29.814 30.300 -0.099 0.000 0.861 106 R HN 0.500 nan 8.270 nan 0.000 0.442 107 A N 0.546 123.396 122.820 0.050 0.000 1.929 107 A HA 0.020 4.341 4.320 0.001 0.000 0.216 107 A C 2.305 179.947 177.584 0.097 0.000 1.176 107 A CA 1.372 53.448 52.037 0.064 0.000 0.628 107 A CB -0.533 18.485 19.000 0.030 0.000 0.816 107 A HN 0.543 nan 8.150 nan 0.000 0.444 108 A N -1.617 121.267 122.820 0.106 0.000 2.016 108 A HA 0.109 4.430 4.320 0.001 0.000 0.217 108 A C 1.940 179.637 177.584 0.187 0.000 1.162 108 A CA 1.164 53.266 52.037 0.109 0.000 0.662 108 A CB -0.605 18.442 19.000 0.079 0.000 0.812 108 A HN 0.579 nan 8.150 nan 0.000 0.450 109 F N 1.169 121.185 119.950 0.111 0.000 2.134 109 F HA -0.018 4.510 4.527 0.001 0.000 0.299 109 F C 2.286 178.238 175.800 0.254 0.000 1.097 109 F CA 1.569 59.700 58.000 0.218 0.000 1.264 109 F CB -0.520 38.533 39.000 0.088 0.000 1.001 109 F HN 0.220 nan 8.300 nan 0.000 0.479 110 G N -0.355 108.656 108.800 0.353 0.000 2.418 110 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 110 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 110 G C 1.282 176.242 174.900 0.102 0.000 1.158 110 G CA 1.056 46.289 45.100 0.222 0.000 0.771 110 G HN 0.319 nan 8.290 nan 0.000 0.545 111 D N 0.245 120.690 120.400 0.074 0.000 2.117 111 D HA -0.072 4.569 4.640 0.001 0.000 0.198 111 D C 2.767 179.053 176.300 -0.024 0.000 0.982 111 D CA 0.543 54.552 54.000 0.015 0.000 0.828 111 D CB -0.506 40.297 40.800 0.004 0.000 0.967 111 D HN 0.189 nan 8.370 nan 0.000 0.464 112 V N 1.173 121.067 119.914 -0.033 0.000 2.255 112 V HA -0.207 3.914 4.120 0.001 0.000 0.247 112 V C 2.588 178.527 176.094 -0.258 0.000 1.051 112 V CA 2.202 64.413 62.300 -0.147 0.000 1.018 112 V CB -1.151 30.538 31.823 -0.222 0.000 0.641 112 V HN 0.266 nan 8.190 nan 0.000 0.445 113 G N -0.438 108.215 108.800 -0.245 0.000 2.476 113 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 113 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 113 G C 1.759 176.583 174.900 -0.126 0.000 1.164 113 G CA 1.307 46.295 45.100 -0.186 0.000 0.768 113 G HN 0.652 nan 8.290 nan 0.000 0.560 114 A N 1.032 123.811 122.820 -0.069 0.000 1.933 114 A HA -0.006 4.315 4.320 0.001 0.000 0.218 114 A C 2.749 180.270 177.584 -0.106 0.000 1.175 114 A CA 2.581 54.580 52.037 -0.063 0.000 0.628 114 A CB -0.700 18.282 19.000 -0.030 0.000 0.814 114 A HN 0.813 nan 8.150 nan 0.000 0.444 115 S N -0.715 114.921 115.700 -0.107 0.000 2.402 115 S HA -0.178 4.292 4.470 0.001 0.000 0.229 115 S C 1.907 176.369 174.600 -0.229 0.000 1.021 115 S CA 1.252 59.380 58.200 -0.119 0.000 0.974 115 S CB -1.326 61.850 63.200 -0.039 0.000 0.800 115 S HN 0.594 nan 8.310 nan 0.000 0.484 116 C N 2.144 121.264 119.300 -0.299 0.000 2.413 116 C HA -0.025 4.436 4.460 0.001 0.000 0.278 116 C C 2.803 177.401 174.990 -0.652 0.000 1.224 116 C CA 1.303 59.997 59.018 -0.540 0.000 1.732 116 C CB -1.199 26.251 27.740 -0.483 0.000 2.050 116 C HN 0.777 nan 8.230 nan 0.000 0.463 117 K N 1.310 121.499 120.400 -0.351 0.000 2.063 117 K HA -0.143 4.178 4.320 0.001 0.000 0.208 117 K C 2.113 178.620 176.600 -0.155 0.000 1.048 117 K CA 1.664 57.836 56.287 -0.192 0.000 0.928 117 K CB -0.369 32.094 32.500 -0.062 0.000 0.713 117 K HN 0.398 nan 8.250 nan 0.000 0.442 118 A N 0.766 123.495 122.820 -0.152 0.000 1.908 118 A HA -0.231 4.089 4.320 0.001 0.000 0.218 118 A C 2.480 179.995 177.584 -0.115 0.000 1.181 118 A CA 1.798 53.765 52.037 -0.116 0.000 0.627 118 A CB -1.315 17.619 19.000 -0.110 0.000 0.818 118 A HN 0.657 nan 8.150 nan 0.000 0.445 119 C N -0.890 118.306 119.300 -0.173 0.000 2.440 119 C HA -0.068 4.393 4.460 0.001 0.000 0.278 119 C C 2.544 177.573 174.990 0.064 0.000 1.295 119 C CA 1.220 60.197 59.018 -0.069 0.000 1.738 119 C CB -1.614 25.985 27.740 -0.235 0.000 1.987 119 C HN 0.752 nan 8.230 nan 0.000 0.492 120 H N -0.137 118.924 119.070 -0.015 0.000 2.353 120 H HA -0.128 4.428 4.556 0.001 0.000 0.300 120 H C 1.861 177.178 175.328 -0.018 0.000 1.090 120 H CA 1.599 57.651 56.048 0.007 0.000 1.327 120 H CB -0.088 29.671 29.762 -0.005 0.000 1.383 120 H HN 0.446 nan 8.280 nan 0.000 0.508 121 D N 0.501 120.942 120.400 0.068 0.000 2.123 121 D HA -0.134 4.506 4.640 0.001 0.000 0.196 121 D C 2.165 178.416 176.300 -0.082 0.000 0.992 121 D CA 1.367 55.363 54.000 -0.007 0.000 0.833 121 D CB -0.219 40.559 40.800 -0.037 0.000 0.954 121 D HN 0.444 nan 8.370 nan 0.000 0.455 122 A N -1.177 121.531 122.820 -0.185 0.000 2.030 122 A HA -0.014 4.307 4.320 0.001 0.000 0.215 122 A C 0.823 178.054 177.584 -0.588 0.000 1.164 122 A CA 0.599 52.353 52.037 -0.471 0.000 0.697 122 A CB -0.036 18.496 19.000 -0.781 0.000 0.827 122 A HN 0.232 nan 8.150 nan 0.000 0.457 123 Y N -1.317 119.024 120.300 0.067 0.000 2.717 123 Y HA 0.373 4.924 4.550 0.001 0.000 0.250 123 Y C 0.472 176.432 175.900 0.101 0.000 1.149 123 Y CA -0.624 57.527 58.100 0.084 0.000 1.211 123 Y CB 0.418 38.967 38.460 0.148 0.000 1.289 123 Y HN 0.180 nan 8.280 nan 0.000 0.552 124 R N 1.494 122.114 120.500 0.200 0.000 2.534 124 R HA 0.408 4.748 4.340 0.001 0.000 0.301 124 R C -0.541 175.804 176.300 0.075 0.000 0.961 124 R CA -0.617 55.566 56.100 0.137 0.000 0.871 124 R CB 1.142 31.485 30.300 0.071 0.000 1.170 124 R HN -0.015 nan 8.270 nan 0.000 0.446 125 K N 2.037 122.479 120.400 0.070 0.000 2.219 125 K HA 0.139 4.460 4.320 0.001 0.000 0.258 125 K C 0.529 177.142 176.600 0.022 0.000 1.008 125 K CA 0.007 56.323 56.287 0.049 0.000 0.928 125 K CB 0.524 33.057 32.500 0.054 0.000 0.983 125 K HN 0.613 nan 8.250 nan 0.000 0.484 126 K N 0.000 120.410 120.400 0.017 0.000 2.780 126 K HA 0.000 4.321 4.320 0.001 0.000 0.191 126 K CA 0.000 56.291 56.287 0.007 0.000 0.838 126 K CB 0.000 32.505 32.500 0.008 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543