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 1nqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.124 62.100 0.041 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 E N 2.875 123.107 120.200 0.054 0.000 1.996 2 E HA 0.341 4.673 4.350 -0.029 0.000 0.280 2 E C 0.038 176.686 176.600 0.080 0.000 1.092 2 E CA -0.304 56.144 56.400 0.079 0.000 0.862 2 E CB 0.708 30.455 29.700 0.077 0.000 1.066 2 E HN 0.382 nan 8.360 nan 0.000 0.396 3 L N 2.021 123.292 121.223 0.079 0.000 2.468 3 L HA 0.238 4.560 4.340 -0.029 0.000 0.254 3 L C 1.146 178.003 176.870 -0.023 0.000 1.171 3 L CA -0.459 54.383 54.840 0.004 0.000 0.809 3 L CB 0.472 42.498 42.059 -0.056 0.000 1.155 3 L HN 0.486 nan 8.230 nan 0.000 0.473 4 T N -3.026 111.463 114.554 -0.109 0.000 2.927 4 T HA 0.189 4.521 4.350 -0.029 0.000 0.281 4 T C 0.779 175.235 174.700 -0.406 0.000 0.998 4 T CA -0.832 61.192 62.100 -0.126 0.000 1.019 4 T CB 1.718 70.541 68.868 -0.075 0.000 1.061 4 T HN 0.654 nan 8.240 nan 0.000 0.518 5 K N -0.196 119.977 120.400 -0.378 0.000 2.074 5 K HA -0.148 4.154 4.320 -0.029 0.000 0.209 5 K C 2.046 178.438 176.600 -0.347 0.000 1.048 5 K CA 1.738 57.742 56.287 -0.472 0.000 0.926 5 K CB -0.608 31.897 32.500 0.008 0.000 0.713 5 K HN 0.725 nan 8.250 nan 0.000 0.444 6 c N 0.683 119.120 118.600 -0.272 0.000 2.435 6 c HA -0.010 4.542 4.570 -0.029 0.000 0.279 6 c C 2.510 176.316 174.090 -0.475 0.000 1.321 6 c CA 0.777 56.868 56.329 -0.396 0.000 1.752 6 c CB -0.521 41.800 42.510 -0.315 0.000 1.959 6 c HN 0.530 nan 8.230 nan 0.000 0.500 7 K N 1.196 121.428 120.400 -0.280 0.000 2.057 7 K HA -0.070 4.233 4.320 -0.029 0.000 0.207 7 K C 1.774 178.278 176.600 -0.161 0.000 1.049 7 K CA 1.558 57.747 56.287 -0.163 0.000 0.931 7 K CB -0.651 31.783 32.500 -0.109 0.000 0.714 7 K HN 0.293 nan 8.250 nan 0.000 0.440 8 V N 0.323 120.081 119.914 -0.260 0.000 2.270 8 V HA -0.223 3.880 4.120 -0.029 0.000 0.245 8 V C 2.154 178.161 176.094 -0.145 0.000 1.043 8 V CA 2.094 64.259 62.300 -0.225 0.000 1.014 8 V CB -0.603 30.982 31.823 -0.398 0.000 0.645 8 V HN 0.327 nan 8.190 nan 0.000 0.447 9 S N -1.004 114.590 115.700 -0.176 0.000 2.365 9 S HA -0.255 4.198 4.470 -0.029 0.000 0.225 9 S C 1.919 176.530 174.600 0.018 0.000 1.039 9 S CA 1.727 59.876 58.200 -0.084 0.000 1.033 9 S CB -0.454 62.671 63.200 -0.124 0.000 0.887 9 S HN 0.658 nan 8.310 nan 0.000 0.447 10 H N 1.271 120.319 119.070 -0.036 0.000 2.357 10 H HA 0.163 4.700 4.556 -0.031 0.000 0.301 10 H C 2.413 177.721 175.328 -0.034 0.000 1.082 10 H CA 1.053 57.084 56.048 -0.028 0.000 1.342 10 H CB -0.950 28.795 29.762 -0.028 0.000 1.389 10 H HN 0.426 nan 8.280 nan 0.000 0.511 11 A N 1.230 124.100 122.820 0.083 0.000 1.972 11 A HA -0.072 4.230 4.320 -0.029 0.000 0.219 11 A C 2.174 179.757 177.584 -0.002 0.000 1.169 11 A CA 1.448 53.501 52.037 0.027 0.000 0.635 11 A CB -0.775 18.229 19.000 0.007 0.000 0.810 11 A HN 0.525 nan 8.150 nan 0.000 0.446 12 I N -5.206 115.355 120.570 -0.015 0.000 3.904 12 I HA 0.178 4.330 4.170 -0.029 0.000 0.333 12 I C 1.221 177.306 176.117 -0.054 0.000 1.361 12 I CA -0.211 61.052 61.300 -0.061 0.000 1.116 12 I CB 0.105 38.037 38.000 -0.113 0.000 1.028 12 I HN -0.139 nan 8.210 nan 0.000 0.398 13 K N 1.673 122.071 120.400 -0.004 0.000 2.097 13 K HA -0.274 4.028 4.320 -0.029 0.000 0.214 13 K C 1.263 177.858 176.600 -0.009 0.000 1.052 13 K CA 2.105 58.400 56.287 0.014 0.000 0.932 13 K CB -0.529 31.982 32.500 0.019 0.000 0.716 13 K HN 0.424 nan 8.250 nan 0.000 0.455 14 D N 0.460 120.835 120.400 -0.042 0.000 2.390 14 D HA -0.033 4.589 4.640 -0.029 0.000 0.235 14 D C 1.291 177.536 176.300 -0.091 0.000 1.040 14 D CA 0.168 54.133 54.000 -0.058 0.000 0.923 14 D CB -0.071 40.682 40.800 -0.078 0.000 0.886 14 D HN 0.229 nan 8.370 nan 0.000 0.532 15 I N -0.657 119.855 120.570 -0.097 0.000 4.070 15 I HA 0.003 4.156 4.170 -0.029 0.000 0.328 15 I C -0.026 176.140 176.117 0.082 0.000 1.298 15 I CA -0.196 61.035 61.300 -0.115 0.000 1.173 15 I CB 0.407 38.205 38.000 -0.337 0.000 1.051 15 I HN -0.221 nan 8.210 nan 0.000 0.409 16 D N 1.158 121.610 120.400 0.087 0.000 2.520 16 D HA 0.131 4.753 4.640 -0.029 0.000 0.243 16 D C 1.214 177.614 176.300 0.166 0.000 1.160 16 D CA 1.662 55.753 54.000 0.152 0.000 0.877 16 D CB 0.519 41.384 40.800 0.107 0.000 1.150 16 D HN 0.509 nan 8.370 nan 0.000 0.494 17 G N 3.334 112.247 108.800 0.188 0.000 2.284 17 G HA2 -0.352 3.590 3.960 -0.029 0.000 0.247 17 G HA3 -0.352 3.590 3.960 -0.029 0.000 0.247 17 G C 0.352 175.354 174.900 0.171 0.000 1.012 17 G CA 0.308 45.496 45.100 0.146 0.000 0.618 17 G HN 0.634 nan 8.290 nan 0.000 0.521 18 Y N 1.729 122.085 120.300 0.093 0.000 2.721 18 Y HA 0.311 4.833 4.550 -0.046 0.000 0.329 18 Y C 1.383 177.337 175.900 0.090 0.000 1.211 18 Y CA 1.480 59.628 58.100 0.080 0.000 1.512 18 Y CB 0.467 38.970 38.460 0.073 0.000 1.249 18 Y HN 0.485 nan 8.280 nan 0.000 0.549 19 Q N 3.981 123.528 119.800 -0.421 0.000 2.439 19 Q HA -0.238 4.085 4.340 -0.029 0.000 0.247 19 Q C 0.922 176.861 176.000 -0.101 0.000 0.899 19 Q CA 1.800 57.430 55.803 -0.288 0.000 1.201 19 Q CB -1.548 27.048 28.738 -0.238 0.000 1.608 19 Q HN 1.489 nan 8.270 nan 0.000 0.563 20 G N -1.844 106.928 108.800 -0.045 0.000 2.176 20 G HA2 -0.271 3.672 3.960 -0.029 0.000 0.253 20 G HA3 -0.271 3.672 3.960 -0.029 0.000 0.253 20 G C -0.017 174.883 174.900 0.001 0.000 0.979 20 G CA 0.029 45.122 45.100 -0.011 0.000 0.641 20 G HN 0.387 nan 8.290 nan 0.000 0.530 21 I N 2.370 122.948 120.570 0.013 0.000 2.342 21 I HA 0.465 4.618 4.170 -0.029 0.000 0.291 21 I C 1.222 177.395 176.117 0.092 0.000 1.010 21 I CA -0.690 60.577 61.300 -0.054 0.000 1.308 21 I CB 0.753 38.584 38.000 -0.281 0.000 1.400 21 I HN 0.389 nan 8.210 nan 0.000 0.488 22 S N 6.154 121.893 115.700 0.064 0.000 2.645 22 S HA 0.439 4.891 4.470 -0.029 0.000 0.266 22 S C 1.145 175.870 174.600 0.209 0.000 1.258 22 S CA -0.680 57.601 58.200 0.134 0.000 0.990 22 S CB 1.275 64.536 63.200 0.101 0.000 0.967 22 S HN 0.539 nan 8.310 nan 0.000 0.556 23 L N 0.458 121.804 121.223 0.206 0.000 2.141 23 L HA -0.057 4.266 4.340 -0.029 0.000 0.209 23 L C 2.317 179.304 176.870 0.194 0.000 1.094 23 L CA 0.893 55.866 54.840 0.222 0.000 0.763 23 L CB -0.650 41.503 42.059 0.156 0.000 0.908 23 L HN 0.697 nan 8.230 nan 0.000 0.437 24 L N -0.566 120.753 121.223 0.161 0.000 2.017 24 L HA -0.213 4.109 4.340 -0.029 0.000 0.208 24 L C 2.468 179.387 176.870 0.082 0.000 1.073 24 L CA 1.431 56.379 54.840 0.180 0.000 0.745 24 L CB -0.554 41.614 42.059 0.183 0.000 0.894 24 L HN 0.287 nan 8.230 nan 0.000 0.432 25 E N -0.649 119.574 120.200 0.038 0.000 2.077 25 E HA -0.242 4.091 4.350 -0.029 0.000 0.193 25 E C 2.081 178.576 176.600 -0.175 0.000 0.989 25 E CA 1.532 57.891 56.400 -0.069 0.000 0.800 25 E CB -0.173 29.510 29.700 -0.028 0.000 0.746 25 E HN 0.457 nan 8.360 nan 0.000 0.452 26 W N 0.728 121.971 121.300 -0.095 0.000 2.358 26 W HA -0.150 4.555 4.660 0.075 0.000 0.303 26 W C 2.575 178.983 176.519 -0.184 0.000 1.208 26 W CA 0.931 58.178 57.345 -0.163 0.000 1.274 26 W CB -0.109 29.279 29.460 -0.120 0.000 1.138 26 W HN 0.091 nan 8.180 nan 0.000 0.515 27 A N -0.805 122.091 122.820 0.127 0.000 1.908 27 A HA -0.289 4.013 4.320 -0.029 0.000 0.218 27 A C 1.890 179.330 177.584 -0.240 0.000 1.181 27 A CA 1.784 53.902 52.037 0.136 0.000 0.627 27 A CB -1.545 17.629 19.000 0.290 0.000 0.818 27 A HN 0.465 nan 8.150 nan 0.000 0.445 28 c N -1.100 116.975 118.600 -0.875 0.000 2.436 28 c HA -0.050 4.502 4.570 -0.029 0.000 0.277 28 c C 2.683 176.370 174.090 -0.671 0.000 1.241 28 c CA 1.314 56.569 56.329 -1.790 0.000 1.721 28 c CB -1.383 40.153 42.510 -1.624 0.000 2.043 28 c HN 0.415 nan 8.230 nan 0.000 0.472 29 V N 1.472 121.183 119.914 -0.338 0.000 2.287 29 V HA -0.240 3.863 4.120 -0.029 0.000 0.248 29 V C 2.495 178.531 176.094 -0.097 0.000 1.053 29 V CA 2.450 64.664 62.300 -0.144 0.000 1.027 29 V CB -0.737 30.929 31.823 -0.262 0.000 0.646 29 V HN 0.613 nan 8.190 nan 0.000 0.447 30 L N -1.296 119.879 121.223 -0.081 0.000 2.083 30 L HA -0.193 4.129 4.340 -0.029 0.000 0.209 30 L C 2.378 179.073 176.870 -0.292 0.000 1.083 30 L CA 1.777 56.557 54.840 -0.100 0.000 0.752 30 L CB -0.651 41.393 42.059 -0.025 0.000 0.899 30 L HN 0.379 nan 8.230 nan 0.000 0.433 31 F N 0.370 119.961 119.950 -0.599 0.000 2.102 31 F HA -0.234 4.270 4.527 -0.038 0.000 0.298 31 F C 2.695 178.145 175.800 -0.582 0.000 1.105 31 F CA 1.680 59.079 58.000 -1.002 0.000 1.239 31 F CB -0.265 38.227 39.000 -0.847 0.000 0.991 31 F HN 0.124 nan 8.300 nan 0.000 0.474 32 H N -1.088 117.856 119.070 -0.210 0.000 2.547 32 H HA 0.037 4.570 4.556 -0.038 0.000 0.272 32 H C 2.025 177.262 175.328 -0.152 0.000 0.989 32 H CA 1.389 57.353 56.048 -0.139 0.000 1.214 32 H CB -0.358 29.421 29.762 0.029 0.000 1.389 32 H HN 0.305 nan 8.280 nan 0.000 0.577 33 T N -0.366 114.151 114.554 -0.061 0.000 2.901 33 T HA -0.053 4.280 4.350 -0.029 0.000 0.252 33 T C 1.933 176.607 174.700 -0.045 0.000 1.035 33 T CA 1.459 63.578 62.100 0.031 0.000 1.142 33 T CB 0.150 69.115 68.868 0.162 0.000 0.869 33 T HN 0.454 nan 8.240 nan 0.000 0.442 34 S N -0.812 114.794 115.700 -0.156 0.000 2.787 34 S HA 0.445 4.898 4.470 -0.029 0.000 0.255 34 S C 1.517 175.955 174.600 -0.269 0.000 1.051 34 S CA 0.532 58.647 58.200 -0.143 0.000 1.124 34 S CB 0.462 63.634 63.200 -0.046 0.000 1.104 34 S HN 0.648 nan 8.310 nan 0.000 0.623 35 G N 1.274 109.730 108.800 -0.573 0.000 2.179 35 G HA2 -0.327 3.616 3.960 -0.029 0.000 0.257 35 G HA3 -0.327 3.616 3.960 -0.029 0.000 0.257 35 G C 0.292 174.972 174.900 -0.366 0.000 1.010 35 G CA 0.176 44.804 45.100 -0.787 0.000 0.736 35 G HN 0.847 nan 8.290 nan 0.000 0.513 36 Y N -2.169 118.029 120.300 -0.171 0.000 4.409 36 Y HA -0.176 4.349 4.550 -0.041 0.000 0.228 36 Y C 0.818 176.690 175.900 -0.047 0.000 1.108 36 Y CA 0.460 58.516 58.100 -0.073 0.000 1.955 36 Y CB -2.161 36.305 38.460 0.009 0.000 1.615 36 Y HN 0.560 nan 8.280 nan 0.000 0.665 37 D N 0.731 121.169 120.400 0.064 0.000 2.380 37 D HA 0.259 4.881 4.640 -0.029 0.000 0.230 37 D C 1.277 177.611 176.300 0.057 0.000 1.154 37 D CA 0.590 54.620 54.000 0.049 0.000 0.859 37 D CB 0.927 41.734 40.800 0.012 0.000 1.045 37 D HN 0.304 nan 8.370 nan 0.000 0.495 38 T N 0.989 115.583 114.554 0.068 0.000 2.977 38 T HA -0.186 4.146 4.350 -0.029 0.000 0.271 38 T C 1.167 175.921 174.700 0.091 0.000 1.105 38 T CA 1.132 63.282 62.100 0.082 0.000 1.116 38 T CB -0.054 68.857 68.868 0.072 0.000 0.878 38 T HN 0.451 nan 8.240 nan 0.000 0.509 39 Q N 0.510 120.353 119.800 0.071 0.000 2.198 39 Q HA 0.535 4.857 4.340 -0.029 0.000 0.209 39 Q C 0.597 176.628 176.000 0.052 0.000 0.848 39 Q CA -0.407 55.439 55.803 0.071 0.000 0.974 39 Q CB 0.546 29.317 28.738 0.054 0.000 1.115 39 Q HN 0.663 nan 8.270 nan 0.000 0.494 40 A N 0.912 123.758 122.820 0.043 0.000 2.511 40 A HA 0.298 4.601 4.320 -0.029 0.000 0.242 40 A C -0.172 177.398 177.584 -0.022 0.000 1.069 40 A CA 0.215 52.257 52.037 0.009 0.000 0.763 40 A CB 0.419 19.422 19.000 0.006 0.000 1.001 40 A HN 0.122 nan 8.150 nan 0.000 0.498 41 V N 3.703 123.574 119.914 -0.073 0.000 2.569 41 V HA 0.439 4.541 4.120 -0.029 0.000 0.301 41 V C -0.681 175.325 176.094 -0.145 0.000 1.044 41 V CA -0.440 61.755 62.300 -0.175 0.000 0.874 41 V CB 1.759 33.470 31.823 -0.187 0.000 1.002 41 V HN 0.687 nan 8.190 nan 0.000 0.424 42 V N 4.544 124.359 119.914 -0.164 0.000 2.483 42 V HA 0.522 4.625 4.120 -0.029 0.000 0.297 42 V C -0.338 175.682 176.094 -0.123 0.000 1.027 42 V CA -0.657 61.577 62.300 -0.109 0.000 0.855 42 V CB 2.038 33.819 31.823 -0.069 0.000 0.995 42 V HN 0.870 nan 8.190 nan 0.000 0.424 43 N N 3.396 122.036 118.700 -0.101 0.000 2.446 43 N HA 0.472 5.194 4.740 -0.029 0.000 0.265 43 N C -1.573 173.896 175.510 -0.068 0.000 0.975 43 N CA -0.087 52.909 53.050 -0.089 0.000 0.928 43 N CB 2.111 40.550 38.487 -0.081 0.000 1.160 43 N HN 0.906 nan 8.380 nan 0.000 0.495 44 D N 1.581 121.940 120.400 -0.068 0.000 2.654 44 D HA 0.263 4.885 4.640 -0.029 0.000 0.231 44 D C -0.535 175.721 176.300 -0.073 0.000 1.239 44 D CA -0.357 53.605 54.000 -0.063 0.000 0.790 44 D CB 0.922 41.689 40.800 -0.054 0.000 1.480 44 D HN 0.661 nan 8.370 nan 0.000 0.442 45 N N 2.042 120.700 118.700 -0.069 0.000 2.754 45 N HA -0.245 4.477 4.740 -0.029 0.000 0.248 45 N C 0.690 176.130 175.510 -0.115 0.000 1.093 45 N CA 0.880 53.883 53.050 -0.079 0.000 0.699 45 N CB -0.914 37.530 38.487 -0.071 0.000 1.016 45 N HN 0.994 nan 8.380 nan 0.000 0.552 46 G N -1.210 107.519 108.800 -0.117 0.000 2.153 46 G HA2 -0.308 3.634 3.960 -0.029 0.000 0.252 46 G HA3 -0.308 3.634 3.960 -0.029 0.000 0.252 46 G C -0.090 174.671 174.900 -0.232 0.000 0.994 46 G CA 1.020 46.020 45.100 -0.165 0.000 0.698 46 G HN 1.466 nan 8.290 nan 0.000 0.521 47 S N -1.817 113.781 115.700 -0.171 0.000 2.651 47 S HA 0.861 5.314 4.470 -0.029 0.000 0.279 47 S C -0.713 173.848 174.600 -0.065 0.000 1.148 47 S CA 0.177 58.285 58.200 -0.153 0.000 0.837 47 S CB 2.618 65.707 63.200 -0.185 0.000 1.138 47 S HN 0.760 nan 8.310 nan 0.000 0.478 48 T N 1.590 116.149 114.554 0.008 0.000 2.848 48 T HA 0.531 4.863 4.350 -0.029 0.000 0.285 48 T C -1.226 173.477 174.700 0.006 0.000 0.995 48 T CA -0.682 61.386 62.100 -0.054 0.000 0.970 48 T CB 1.409 70.213 68.868 -0.108 0.000 0.976 48 T HN 0.677 nan 8.240 nan 0.000 0.441 49 E N 1.783 121.928 120.200 -0.092 0.000 2.179 49 E HA 0.450 4.783 4.350 -0.029 0.000 0.275 49 E C -1.260 175.288 176.600 -0.087 0.000 0.945 49 E CA -0.768 55.676 56.400 0.074 0.000 0.792 49 E CB 1.584 31.341 29.700 0.094 0.000 1.125 49 E HN 0.525 nan 8.360 nan 0.000 0.397 50 Y N 0.518 120.906 120.300 0.147 0.000 2.393 50 Y HA 0.486 5.017 4.550 -0.031 0.000 0.341 50 Y C 0.925 176.923 175.900 0.162 0.000 0.988 50 Y CA -0.053 58.128 58.100 0.134 0.000 1.078 50 Y CB 2.010 40.544 38.460 0.123 0.000 1.203 50 Y HN 0.837 nan 8.280 nan 0.000 0.453 51 G N 1.358 110.319 108.800 0.269 0.000 2.697 51 G HA2 -0.311 3.631 3.960 -0.029 0.000 0.240 51 G HA3 -0.311 3.631 3.960 -0.029 0.000 0.240 51 G C 0.510 175.529 174.900 0.198 0.000 1.346 51 G CA 0.034 45.270 45.100 0.226 0.000 0.887 51 G HN 0.861 nan 8.290 nan 0.000 0.569 52 L N -0.893 120.435 121.223 0.174 0.000 2.051 52 L HA 0.064 4.387 4.340 -0.029 0.000 0.214 52 L C 2.476 179.346 176.870 -0.000 0.000 1.076 52 L CA 3.022 57.892 54.840 0.050 0.000 0.758 52 L CB -0.589 41.461 42.059 -0.015 0.000 0.890 52 L HN 0.537 nan 8.230 nan 0.000 0.433 53 F N -1.064 119.014 119.950 0.214 0.000 2.776 53 F HA 0.133 4.633 4.527 -0.045 0.000 0.300 53 F C 0.941 177.062 175.800 0.535 0.000 1.116 53 F CA -0.109 58.133 58.000 0.404 0.000 1.375 53 F CB -0.007 39.203 39.000 0.350 0.000 1.109 53 F HN 0.044 nan 8.300 nan 0.000 0.585 54 Q N 0.938 121.023 119.800 0.476 0.000 2.453 54 Q HA -0.206 4.116 4.340 -0.029 0.000 0.330 54 Q C -0.372 175.896 176.000 0.448 0.000 1.417 54 Q CA 0.575 56.603 55.803 0.375 0.000 0.902 54 Q CB -2.006 26.898 28.738 0.276 0.000 1.154 54 Q HN 0.457 nan 8.270 nan 0.000 0.395 55 I N 0.483 121.308 120.570 0.424 0.000 2.471 55 I HA 0.068 4.220 4.170 -0.029 0.000 0.286 55 I C 1.094 177.467 176.117 0.427 0.000 1.079 55 I CA 0.181 61.668 61.300 0.311 0.000 1.398 55 I CB 1.174 39.284 38.000 0.183 0.000 1.403 55 I HN 0.106 nan 8.210 nan 0.000 0.530 56 S N 3.805 119.797 115.700 0.487 0.000 2.565 56 S HA 0.074 4.526 4.470 -0.029 0.000 0.274 56 S C 0.846 175.715 174.600 0.447 0.000 1.309 56 S CA -0.802 57.687 58.200 0.481 0.000 1.043 56 S CB 0.701 64.188 63.200 0.478 0.000 0.939 56 S HN 0.717 nan 8.310 nan 0.000 0.504 57 D N 3.478 124.094 120.400 0.360 0.000 2.340 57 D HA -0.052 4.571 4.640 -0.029 0.000 0.220 57 D C 1.511 177.960 176.300 0.248 0.000 1.039 57 D CA 0.130 54.300 54.000 0.284 0.000 0.866 57 D CB -0.193 40.796 40.800 0.315 0.000 0.913 57 D HN 0.600 nan 8.370 nan 0.000 0.523 58 R N -0.737 119.805 120.500 0.070 0.000 2.120 58 R HA -0.081 4.242 4.340 -0.029 0.000 0.234 58 R C 0.522 176.561 176.300 -0.436 0.000 1.123 58 R CA 1.389 57.322 56.100 -0.278 0.000 0.975 58 R CB -0.049 29.913 30.300 -0.563 0.000 0.866 58 R HN 0.209 nan 8.270 nan 0.000 0.446 59 F N -4.214 115.730 119.950 -0.010 0.000 2.764 59 F HA 0.219 4.728 4.527 -0.031 0.000 0.342 59 F C 0.844 176.310 175.800 -0.557 0.000 0.873 59 F CA -0.835 56.920 58.000 -0.408 0.000 1.086 59 F CB -0.223 38.252 39.000 -0.876 0.000 0.937 59 F HN -0.073 nan 8.300 nan 0.000 0.623 60 W N 0.768 122.203 121.300 0.225 0.000 2.539 60 W HA 0.259 4.910 4.660 -0.015 0.000 0.281 60 W C 0.899 177.438 176.519 0.034 0.000 1.220 60 W CA 0.402 57.802 57.345 0.092 0.000 1.332 60 W CB -0.274 29.202 29.460 0.027 0.000 1.095 60 W HN 0.023 nan 8.180 nan 0.000 0.571 61 c N -0.768 117.957 118.600 0.208 0.000 2.971 61 c HA 0.698 5.251 4.570 -0.029 0.000 0.310 61 c C -0.374 173.726 174.090 0.017 0.000 1.285 61 c CA -1.774 54.596 56.329 0.068 0.000 1.593 61 c CB 1.352 43.858 42.510 -0.008 0.000 2.076 61 c HN 0.117 nan 8.230 nan 0.000 0.472 62 K N 1.524 121.904 120.400 -0.033 0.000 2.183 62 K HA 0.630 4.933 4.320 -0.029 0.000 0.274 62 K C 0.123 176.690 176.600 -0.056 0.000 1.009 62 K CA 0.234 56.497 56.287 -0.040 0.000 0.888 62 K CB 1.162 33.632 32.500 -0.050 0.000 1.078 62 K HN 1.080 nan 8.250 nan 0.000 0.459 63 S N 1.682 117.381 115.700 -0.001 0.000 2.715 63 S HA 0.290 4.743 4.470 -0.029 0.000 0.307 63 S C 0.654 175.284 174.600 0.050 0.000 1.119 63 S CA -0.759 57.457 58.200 0.026 0.000 0.937 63 S CB 1.704 64.978 63.200 0.124 0.000 1.150 63 S HN 0.525 nan 8.310 nan 0.000 0.521 64 S N 0.953 116.693 115.700 0.066 0.000 2.357 64 S HA -0.074 4.378 4.470 -0.029 0.000 0.221 64 S C 1.816 176.464 174.600 0.079 0.000 1.031 64 S CA 1.279 59.512 58.200 0.055 0.000 0.982 64 S CB -0.611 62.621 63.200 0.054 0.000 0.853 64 S HN 0.847 nan 8.310 nan 0.000 0.458 65 E N 0.139 120.408 120.200 0.115 0.000 2.118 65 E HA -0.155 4.178 4.350 -0.029 0.000 0.195 65 E C 0.290 177.019 176.600 0.216 0.000 0.992 65 E CA 0.946 57.427 56.400 0.135 0.000 0.804 65 E CB -0.137 29.639 29.700 0.127 0.000 0.741 65 E HN 0.509 nan 8.360 nan 0.000 0.458 66 F N 2.499 122.457 119.950 0.013 0.000 2.564 66 F HA 0.282 4.790 4.527 -0.030 0.000 0.329 66 F C -2.124 173.669 175.800 -0.013 0.000 1.458 66 F CA -3.114 54.882 58.000 -0.007 0.000 1.117 66 F CB 1.230 40.220 39.000 -0.016 0.000 1.383 66 F HN -0.201 nan 8.300 nan 0.000 0.571 67 P HA -0.203 nan 4.420 nan 0.000 0.222 67 P C 0.272 177.434 177.300 -0.230 0.000 1.142 67 P CA 1.287 64.311 63.100 -0.127 0.000 0.788 67 P CB 0.284 31.943 31.700 -0.069 0.000 0.767 68 E N 0.486 120.431 120.200 -0.426 0.000 3.659 68 E HA 0.199 4.531 4.350 -0.029 0.000 0.217 68 E C -0.061 176.191 176.600 -0.579 0.000 1.141 68 E CA -0.380 55.781 56.400 -0.399 0.000 1.340 68 E CB 0.402 29.931 29.700 -0.285 0.000 1.295 68 E HN 0.111 nan 8.360 nan 0.000 0.434 69 S N -0.034 115.331 115.700 -0.558 0.000 2.681 69 S HA 0.191 4.644 4.470 -0.029 0.000 0.270 69 S C 1.004 175.506 174.600 -0.163 0.000 1.209 69 S CA -0.471 57.499 58.200 -0.384 0.000 0.988 69 S CB 1.423 64.555 63.200 -0.112 0.000 1.006 69 S HN 0.180 nan 8.310 nan 0.000 0.558 70 E N 0.920 121.087 120.200 -0.056 0.000 2.409 70 E HA -0.037 4.295 4.350 -0.029 0.000 0.198 70 E C 0.575 177.129 176.600 -0.076 0.000 1.024 70 E CA 0.575 56.934 56.400 -0.069 0.000 0.861 70 E CB -0.660 28.991 29.700 -0.082 0.000 0.788 70 E HN 0.773 nan 8.360 nan 0.000 0.521 71 N N 0.473 119.137 118.700 -0.059 0.000 2.707 71 N HA -0.268 4.455 4.740 -0.029 0.000 0.253 71 N C 0.449 175.949 175.510 -0.017 0.000 0.998 71 N CA -0.029 53.006 53.050 -0.026 0.000 0.751 71 N CB -0.776 37.688 38.487 -0.039 0.000 0.920 71 N HN 0.248 nan 8.380 nan 0.000 0.539 72 I N -0.554 119.985 120.570 -0.051 0.000 2.248 72 I HA -0.359 3.794 4.170 -0.029 0.000 0.248 72 I C 2.160 178.331 176.117 0.090 0.000 1.107 72 I CA 1.427 62.713 61.300 -0.023 0.000 1.373 72 I CB -0.356 37.552 38.000 -0.153 0.000 1.055 72 I HN 0.532 nan 8.210 nan 0.000 0.418 73 c N 1.001 119.694 118.600 0.156 0.000 2.522 73 c HA 0.193 4.746 4.570 -0.029 0.000 0.271 73 c C 1.740 175.856 174.090 0.044 0.000 1.425 73 c CA 0.421 56.820 56.329 0.117 0.000 1.751 73 c CB -1.572 41.016 42.510 0.131 0.000 1.775 73 c HN 0.783 nan 8.230 nan 0.000 0.557 74 G N 1.454 110.270 108.800 0.026 0.000 2.350 74 G HA2 -0.255 3.687 3.960 -0.029 0.000 0.298 74 G HA3 -0.255 3.687 3.960 -0.029 0.000 0.298 74 G C -0.350 174.546 174.900 -0.007 0.000 1.037 74 G CA 0.696 45.797 45.100 0.001 0.000 1.074 74 G HN 0.672 nan 8.290 nan 0.000 0.511 75 I N -1.019 119.546 120.570 -0.008 0.000 2.918 75 I HA 0.610 4.762 4.170 -0.029 0.000 0.301 75 I C 0.047 176.141 176.117 -0.039 0.000 1.312 75 I CA -0.782 60.505 61.300 -0.022 0.000 1.007 75 I CB 1.942 39.930 38.000 -0.020 0.000 1.281 75 I HN 0.252 nan 8.210 nan 0.000 0.440 76 S N 3.919 119.589 115.700 -0.050 0.000 2.548 76 S HA 0.137 4.589 4.470 -0.029 0.000 0.277 76 S C 1.089 175.611 174.600 -0.131 0.000 1.315 76 S CA -0.474 57.681 58.200 -0.075 0.000 1.050 76 S CB 0.838 64.005 63.200 -0.055 0.000 0.918 76 S HN 0.781 nan 8.310 nan 0.000 0.497 77 c N 3.344 121.799 118.600 -0.242 0.000 2.410 77 c HA -0.055 4.498 4.570 -0.029 0.000 0.281 77 c C 2.069 175.918 174.090 -0.402 0.000 1.318 77 c CA 0.390 56.408 56.329 -0.519 0.000 1.776 77 c CB -1.237 40.572 42.510 -1.168 0.000 1.942 77 c HN 0.835 nan 8.230 nan 0.000 0.508 78 D N 0.739 121.020 120.400 -0.198 0.000 2.310 78 D HA -0.083 4.539 4.640 -0.029 0.000 0.212 78 D C 1.962 178.259 176.300 -0.005 0.000 0.965 78 D CA 0.841 54.817 54.000 -0.039 0.000 0.879 78 D CB -0.362 40.440 40.800 0.002 0.000 0.921 78 D HN 0.458 nan 8.370 nan 0.000 0.510 79 K N 0.376 120.757 120.400 -0.030 0.000 2.504 79 K HA 0.060 4.363 4.320 -0.029 0.000 0.195 79 K C 1.597 178.209 176.600 0.020 0.000 1.036 79 K CA 0.075 56.360 56.287 -0.004 0.000 0.984 79 K CB 0.145 32.635 32.500 -0.017 0.000 0.788 79 K HN 0.294 nan 8.250 nan 0.000 0.488 80 L N 0.334 121.575 121.223 0.031 0.000 2.628 80 L HA 0.162 4.484 4.340 -0.029 0.000 0.229 80 L C 1.014 177.979 176.870 0.159 0.000 1.137 80 L CA 0.099 54.998 54.840 0.099 0.000 0.909 80 L CB 0.122 42.250 42.059 0.116 0.000 1.137 80 L HN -0.041 nan 8.230 nan 0.000 0.470 81 L N -0.045 121.257 121.223 0.133 0.000 3.066 81 L HA 0.203 4.525 4.340 -0.029 0.000 0.265 81 L C -0.218 176.708 176.870 0.094 0.000 1.232 81 L CA -0.327 54.598 54.840 0.141 0.000 1.031 81 L CB -0.005 42.157 42.059 0.172 0.000 1.379 81 L HN 0.233 nan 8.230 nan 0.000 0.563 82 D N -3.385 117.061 120.400 0.077 0.000 2.650 82 D HA 0.204 4.826 4.640 -0.029 0.000 0.255 82 D C 0.054 176.387 176.300 0.055 0.000 1.135 82 D CA -0.617 53.417 54.000 0.057 0.000 1.099 82 D CB 0.643 41.468 40.800 0.041 0.000 1.273 82 D HN -0.254 nan 8.370 nan 0.000 0.628 83 D N -1.127 119.298 120.400 0.041 0.000 2.342 83 D HA 0.096 4.718 4.640 -0.029 0.000 0.221 83 D C -0.533 175.785 176.300 0.030 0.000 1.101 83 D CA 0.138 54.160 54.000 0.036 0.000 0.837 83 D CB 0.072 40.889 40.800 0.029 0.000 0.938 83 D HN 0.383 nan 8.370 nan 0.000 0.508 84 E N 0.694 120.912 120.200 0.029 0.000 2.035 84 E HA 0.141 4.474 4.350 -0.029 0.000 0.271 84 E C 0.428 177.041 176.600 0.022 0.000 0.953 84 E CA -0.361 56.050 56.400 0.018 0.000 0.777 84 E CB 1.230 30.936 29.700 0.010 0.000 1.104 84 E HN -0.133 nan 8.360 nan 0.000 0.408 85 L N 2.667 123.904 121.223 0.023 0.000 2.554 85 L HA 0.012 4.335 4.340 -0.029 0.000 0.226 85 L C 0.932 177.794 176.870 -0.014 0.000 1.137 85 L CA 1.031 55.891 54.840 0.034 0.000 0.863 85 L CB -0.562 41.532 42.059 0.058 0.000 0.985 85 L HN 0.467 nan 8.230 nan 0.000 0.451 86 D N 0.236 120.617 120.400 -0.031 0.000 2.104 86 D HA -0.231 4.392 4.640 -0.029 0.000 0.194 86 D C 1.678 177.924 176.300 -0.090 0.000 0.994 86 D CA 1.688 55.650 54.000 -0.063 0.000 0.830 86 D CB -0.025 40.746 40.800 -0.049 0.000 0.959 86 D HN 0.465 nan 8.370 nan 0.000 0.452 87 D N 0.134 120.494 120.400 -0.067 0.000 2.224 87 D HA -0.123 4.500 4.640 -0.029 0.000 0.205 87 D C 1.102 177.333 176.300 -0.116 0.000 0.965 87 D CA 0.825 54.778 54.000 -0.079 0.000 0.852 87 D CB -0.580 40.191 40.800 -0.047 0.000 0.947 87 D HN 0.159 nan 8.370 nan 0.000 0.494 88 D N 0.619 120.956 120.400 -0.104 0.000 2.117 88 D HA -0.057 4.565 4.640 -0.029 0.000 0.197 88 D C 2.139 178.147 176.300 -0.486 0.000 0.987 88 D CA 0.850 54.750 54.000 -0.167 0.000 0.829 88 D CB -0.202 40.617 40.800 0.033 0.000 0.961 88 D HN 0.283 nan 8.370 nan 0.000 0.460 89 I N 0.843 121.153 120.570 -0.434 0.000 2.315 89 I HA -0.229 3.923 4.170 -0.029 0.000 0.248 89 I C 2.375 178.213 176.117 -0.466 0.000 1.117 89 I CA 0.911 61.865 61.300 -0.577 0.000 1.404 89 I CB -0.258 37.550 38.000 -0.321 0.000 1.071 89 I HN -0.022 nan 8.210 nan 0.000 0.419 90 A N -0.290 122.347 122.820 -0.305 0.000 1.933 90 A HA -0.271 4.032 4.320 -0.029 0.000 0.218 90 A C 2.518 179.970 177.584 -0.221 0.000 1.175 90 A CA 1.840 53.734 52.037 -0.237 0.000 0.628 90 A CB -1.251 17.656 19.000 -0.155 0.000 0.814 90 A HN 0.611 nan 8.150 nan 0.000 0.444 91 c N -0.778 117.687 118.600 -0.224 0.000 2.446 91 c HA 0.174 4.727 4.570 -0.029 0.000 0.277 91 c C 3.148 177.083 174.090 -0.257 0.000 1.275 91 c CA 1.066 57.291 56.329 -0.173 0.000 1.727 91 c CB -1.282 41.150 42.510 -0.129 0.000 2.010 91 c HN 0.669 nan 8.230 nan 0.000 0.486 92 A N 0.191 122.766 122.820 -0.410 0.000 1.933 92 A HA -0.173 4.129 4.320 -0.029 0.000 0.218 92 A C 2.246 179.749 177.584 -0.135 0.000 1.175 92 A CA 1.755 53.600 52.037 -0.320 0.000 0.628 92 A CB -0.602 17.870 19.000 -0.879 0.000 0.814 92 A HN 0.754 nan 8.150 nan 0.000 0.444 93 K N -0.434 119.820 120.400 -0.244 0.000 2.057 93 K HA -0.135 4.168 4.320 -0.029 0.000 0.207 93 K C 1.958 178.581 176.600 0.038 0.000 1.049 93 K CA 1.307 57.490 56.287 -0.172 0.000 0.931 93 K CB -0.094 32.122 32.500 -0.473 0.000 0.714 93 K HN 0.210 nan 8.250 nan 0.000 0.440 94 K N 0.937 121.320 120.400 -0.028 0.000 2.057 94 K HA -0.089 4.213 4.320 -0.029 0.000 0.207 94 K C 2.078 178.695 176.600 0.028 0.000 1.049 94 K CA 1.191 57.516 56.287 0.063 0.000 0.931 94 K CB -0.359 32.204 32.500 0.104 0.000 0.714 94 K HN 0.205 nan 8.250 nan 0.000 0.440 95 I N 0.978 121.396 120.570 -0.253 0.000 2.226 95 I HA -0.275 3.877 4.170 -0.029 0.000 0.245 95 I C 2.353 178.418 176.117 -0.087 0.000 1.100 95 I CA 0.951 61.891 61.300 -0.600 0.000 1.374 95 I CB -0.274 37.064 38.000 -1.104 0.000 1.057 95 I HN 0.042 nan 8.210 nan 0.000 0.413 96 L N 0.469 121.796 121.223 0.173 0.000 2.042 96 L HA -0.241 4.082 4.340 -0.029 0.000 0.210 96 L C 2.814 179.797 176.870 0.189 0.000 1.076 96 L CA 1.539 56.559 54.840 0.300 0.000 0.749 96 L CB -0.636 41.702 42.059 0.465 0.000 0.893 96 L HN 0.273 nan 8.230 nan 0.000 0.432 97 A N -0.296 122.655 122.820 0.218 0.000 1.930 97 A HA -0.116 4.187 4.320 -0.029 0.000 0.217 97 A C 2.114 179.766 177.584 0.112 0.000 1.175 97 A CA 1.354 53.476 52.037 0.142 0.000 0.627 97 A CB -0.387 18.732 19.000 0.199 0.000 0.815 97 A HN 0.385 nan 8.150 nan 0.000 0.443 98 I N -1.711 118.947 120.570 0.146 0.000 2.512 98 I HA -0.030 4.122 4.170 -0.029 0.000 0.247 98 I C 2.437 178.645 176.117 0.151 0.000 1.094 98 I CA 1.407 62.807 61.300 0.166 0.000 1.427 98 I CB -0.060 38.115 38.000 0.293 0.000 1.149 98 I HN 0.250 nan 8.210 nan 0.000 0.438 99 K N 0.379 120.875 120.400 0.161 0.000 2.214 99 K HA 0.261 4.564 4.320 -0.029 0.000 0.201 99 K C 0.677 177.341 176.600 0.106 0.000 1.049 99 K CA 0.877 57.249 56.287 0.141 0.000 0.978 99 K CB 0.527 33.129 32.500 0.170 0.000 0.842 99 K HN 0.376 nan 8.250 nan 0.000 0.474 100 G N 0.476 109.343 108.800 0.111 0.000 2.592 100 G HA2 -0.218 3.724 3.960 -0.029 0.000 0.684 100 G HA3 -0.218 3.724 3.960 -0.029 0.000 0.684 100 G C 0.095 175.115 174.900 0.200 0.000 1.291 100 G CA -0.276 44.898 45.100 0.123 0.000 0.891 100 G HN 0.140 nan 8.290 nan 0.000 0.544 101 I N 0.231 120.885 120.570 0.141 0.000 2.567 101 I HA 0.002 4.154 4.170 -0.029 0.000 0.257 101 I C 1.853 178.110 176.117 0.233 0.000 1.184 101 I CA 2.095 63.476 61.300 0.136 0.000 1.451 101 I CB -0.132 37.637 38.000 -0.385 0.000 1.089 101 I HN 0.474 nan 8.210 nan 0.000 0.441 102 D N -0.930 119.567 120.400 0.162 0.000 2.378 102 D HA -0.185 4.437 4.640 -0.029 0.000 0.227 102 D C 1.675 178.037 176.300 0.102 0.000 1.012 102 D CA 0.443 54.536 54.000 0.155 0.000 0.905 102 D CB -0.233 40.637 40.800 0.117 0.000 0.895 102 D HN 0.504 nan 8.370 nan 0.000 0.532 103 Y N 0.327 120.590 120.300 -0.061 0.000 2.224 103 Y HA -0.152 4.376 4.550 -0.038 0.000 0.289 103 Y C 0.562 176.257 175.900 -0.342 0.000 1.146 103 Y CA 0.907 58.809 58.100 -0.331 0.000 1.182 103 Y CB 0.032 37.983 38.460 -0.850 0.000 0.983 103 Y HN -0.056 nan 8.280 nan 0.000 0.524 104 W N 3.281 124.637 121.300 0.093 0.000 2.422 104 W HA 0.182 4.850 4.660 0.013 0.000 0.349 104 W C 0.702 177.222 176.519 0.001 0.000 1.062 104 W CA -0.641 56.724 57.345 0.033 0.000 1.497 104 W CB 0.537 30.063 29.460 0.110 0.000 1.407 104 W HN 0.190 nan 8.180 nan 0.000 0.393 105 K N 1.949 122.384 120.400 0.059 0.000 2.442 105 K HA -0.093 4.210 4.320 -0.029 0.000 0.198 105 K C 1.923 178.567 176.600 0.074 0.000 1.044 105 K CA 0.899 57.214 56.287 0.046 0.000 0.948 105 K CB 0.212 32.697 32.500 -0.025 0.000 0.762 105 K HN 0.350 nan 8.250 nan 0.000 0.472 106 A N 0.516 123.409 122.820 0.121 0.000 2.067 106 A HA -0.135 4.168 4.320 -0.029 0.000 0.217 106 A C 1.867 179.485 177.584 0.057 0.000 1.156 106 A CA 0.560 52.640 52.037 0.072 0.000 0.683 106 A CB -0.424 18.652 19.000 0.127 0.000 0.808 106 A HN 0.368 nan 8.150 nan 0.000 0.455 107 Y N 0.960 121.253 120.300 -0.012 0.000 2.049 107 Y HA -0.273 4.209 4.550 -0.113 0.000 0.277 107 Y C 2.327 178.188 175.900 -0.065 0.000 1.143 107 Y CA 2.496 60.551 58.100 -0.074 0.000 1.115 107 Y CB -0.440 37.969 38.460 -0.086 0.000 0.975 107 Y HN 0.281 nan 8.280 nan 0.000 0.487 108 K N 0.140 120.450 120.400 -0.150 0.000 2.009 108 K HA -0.154 4.149 4.320 -0.029 0.000 0.210 108 K C -0.604 175.873 176.600 -0.204 0.000 1.049 108 K CA 1.939 58.080 56.287 -0.244 0.000 0.929 108 K CB -1.100 31.362 32.500 -0.063 0.000 0.714 108 K HN 0.338 nan 8.250 nan 0.000 0.440 109 P HA -0.107 nan 4.420 nan 0.000 0.220 109 P C 0.963 178.181 177.300 -0.136 0.000 1.152 109 P CA 1.306 64.338 63.100 -0.114 0.000 0.812 109 P CB 0.179 31.828 31.700 -0.086 0.000 0.792 110 M N -1.548 117.951 119.600 -0.168 0.000 2.414 110 M HA 0.122 4.585 4.480 -0.029 0.000 0.251 110 M C 0.870 177.122 176.300 -0.080 0.000 1.116 110 M CA 0.399 55.591 55.300 -0.180 0.000 1.056 110 M CB -0.710 31.621 32.600 -0.448 0.000 1.388 110 M HN -0.034 nan 8.290 nan 0.000 0.487 111 c N -0.131 118.368 118.600 -0.168 0.000 2.859 111 c HA 0.355 4.908 4.570 -0.029 0.000 0.256 111 c C 1.773 175.687 174.090 -0.294 0.000 1.660 111 c CA -0.337 55.882 56.329 -0.183 0.000 1.755 111 c CB -0.995 41.388 42.510 -0.212 0.000 3.127 111 c HN 0.360 nan 8.230 nan 0.000 0.494 112 S N 1.324 116.881 115.700 -0.239 0.000 2.524 112 S HA 0.083 4.535 4.470 -0.029 0.000 0.215 112 S C 0.543 175.086 174.600 -0.095 0.000 0.986 112 S CA 0.126 58.189 58.200 -0.229 0.000 0.911 112 S CB 0.160 63.233 63.200 -0.212 0.000 0.805 112 S HN 0.918 nan 8.310 nan 0.000 0.501 113 E N -0.103 120.075 120.200 -0.036 0.000 2.449 113 E HA 0.564 4.897 4.350 -0.029 0.000 0.278 113 E C -1.316 175.327 176.600 0.072 0.000 0.992 113 E CA -1.268 55.139 56.400 0.011 0.000 0.807 113 E CB 0.598 30.297 29.700 -0.001 0.000 1.350 113 E HN -0.137 nan 8.360 nan 0.000 0.462 114 K N 0.816 121.258 120.400 0.069 0.000 3.419 114 K HA -0.195 4.108 4.320 -0.029 0.000 0.272 114 K C 0.333 177.046 176.600 0.189 0.000 0.973 114 K CA 0.402 56.740 56.287 0.086 0.000 0.749 114 K CB -1.460 31.076 32.500 0.061 0.000 1.403 114 K HN 0.567 nan 8.250 nan 0.000 0.456 115 L N -0.196 121.141 121.223 0.191 0.000 2.249 115 L HA -0.083 4.240 4.340 -0.029 0.000 0.207 115 L C 2.387 179.411 176.870 0.256 0.000 1.090 115 L CA 0.730 55.757 54.840 0.311 0.000 0.802 115 L CB -0.134 42.035 42.059 0.184 0.000 0.947 115 L HN 0.337 nan 8.230 nan 0.000 0.453 116 E N 1.264 121.534 120.200 0.118 0.000 2.130 116 E HA -0.298 4.035 4.350 -0.029 0.000 0.196 116 E C 2.113 178.718 176.600 0.008 0.000 0.998 116 E CA 1.740 58.178 56.400 0.064 0.000 0.806 116 E CB -0.111 29.605 29.700 0.026 0.000 0.738 116 E HN 0.604 nan 8.360 nan 0.000 0.459 117 Q N -1.184 118.558 119.800 -0.096 0.000 2.291 117 Q HA -0.174 4.148 4.340 -0.029 0.000 0.206 117 Q C 1.413 177.221 176.000 -0.319 0.000 0.976 117 Q CA 1.520 57.157 55.803 -0.277 0.000 0.875 117 Q CB -0.741 27.712 28.738 -0.476 0.000 0.927 117 Q HN 0.428 nan 8.270 nan 0.000 0.450 118 W N 1.556 122.860 121.300 0.007 0.000 3.180 118 W HA 0.207 4.868 4.660 0.001 0.000 0.254 118 W C 0.905 177.438 176.519 0.023 0.000 1.318 118 W CA -0.688 56.672 57.345 0.024 0.000 1.608 118 W CB 0.323 29.816 29.460 0.056 0.000 1.124 118 W HN 0.013 nan 8.180 nan 0.000 0.694 119 R N 1.157 121.756 120.500 0.164 0.000 2.594 119 R HA 0.193 4.515 4.340 -0.029 0.000 0.272 119 R C -0.480 175.857 176.300 0.062 0.000 1.074 119 R CA -0.160 56.008 56.100 0.112 0.000 1.105 119 R CB 0.613 30.958 30.300 0.076 0.000 1.008 119 R HN 0.024 nan 8.270 nan 0.000 0.472 120 c N 5.275 123.903 118.600 0.046 0.000 2.251 120 c HA 0.329 4.882 4.570 -0.029 0.000 0.323 120 c C 0.909 175.020 174.090 0.036 0.000 1.241 120 c CA -0.663 55.664 56.329 -0.003 0.000 1.601 120 c CB 0.485 42.934 42.510 -0.102 0.000 2.251 120 c HN 0.905 nan 8.230 nan 0.000 0.488 121 E N 2.236 122.454 120.200 0.030 0.000 2.427 121 E HA -0.045 4.287 4.350 -0.029 0.000 0.196 121 E C 0.603 177.241 176.600 0.063 0.000 1.028 121 E CA 0.303 56.729 56.400 0.043 0.000 0.864 121 E CB 0.122 29.835 29.700 0.023 0.000 0.813 121 E HN 0.700 nan 8.360 nan 0.000 0.514 122 K N 2.454 122.898 120.400 0.073 0.000 2.383 122 K HA 0.096 4.398 4.320 -0.029 0.000 0.286 122 K C -2.348 174.382 176.600 0.218 0.000 1.051 122 K CA -1.491 54.865 56.287 0.116 0.000 0.974 122 K CB 0.638 33.197 32.500 0.098 0.000 0.968 122 K HN -0.239 nan 8.250 nan 0.000 0.475 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.112 63.100 0.020 0.000 0.800 123 P CB 0.000 31.696 31.700 -0.007 0.000 0.726