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 1ji4_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKTFEILKHL QADAIVLFMK VHNFHWNVKG TDFFNVHKAT EEIYEEFADM DATA SEQUENCE FDDLAERIVQ LGHHPLVTLS EAIKLTRVKE ETKTSFHSKD IFKEILEDYK DATA SEQUENCE YLEKEFKELS NTAEKEGDKV TVTYADDQLA KLQKSIWMLQ AHLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 K N 0.125 120.410 120.400 -0.191 0.000 2.090 2 K HA 0.505 4.826 4.320 0.002 0.000 0.250 2 K C 0.719 177.217 176.600 -0.170 0.000 1.004 2 K CA -0.303 55.902 56.287 -0.137 0.000 0.919 2 K CB 0.492 32.932 32.500 -0.100 0.000 1.045 2 K HN 0.600 nan 8.250 nan 0.000 0.471 3 T N 0.872 115.408 114.554 -0.030 0.000 2.665 3 T HA -0.187 4.164 4.350 0.002 0.000 0.268 3 T C 1.515 176.203 174.700 -0.020 0.000 1.035 3 T CA 2.085 64.185 62.100 0.001 0.000 1.151 3 T CB -0.452 68.462 68.868 0.076 0.000 0.862 3 T HN 0.666 nan 8.240 nan 0.000 0.438 4 F N 1.810 121.697 119.950 -0.104 0.000 2.293 4 F HA 0.103 4.631 4.527 0.002 0.000 0.300 4 F C 1.973 177.703 175.800 -0.117 0.000 1.086 4 F CA 0.762 58.673 58.000 -0.149 0.000 1.375 4 F CB -0.704 38.066 39.000 -0.383 0.000 1.045 4 F HN 0.160 nan 8.300 nan 0.000 0.516 5 E N 1.156 120.767 120.200 -0.982 0.000 2.107 5 E HA -0.076 4.275 4.350 0.002 0.000 0.191 5 E C 2.299 178.816 176.600 -0.138 0.000 0.982 5 E CA 1.325 57.337 56.400 -0.646 0.000 0.809 5 E CB -0.198 29.114 29.700 -0.647 0.000 0.756 5 E HN 0.531 nan 8.360 nan 0.000 0.459 6 I N 0.668 121.159 120.570 -0.131 0.000 2.315 6 I HA -0.231 3.940 4.170 0.002 0.000 0.248 6 I C 2.054 178.153 176.117 -0.030 0.000 1.117 6 I CA 0.454 61.724 61.300 -0.049 0.000 1.404 6 I CB -0.081 37.863 38.000 -0.093 0.000 1.071 6 I HN 0.135 nan 8.210 nan 0.000 0.419 7 L N 0.959 122.162 121.223 -0.034 0.000 2.046 7 L HA -0.195 4.146 4.340 0.002 0.000 0.208 7 L C 2.447 179.322 176.870 0.007 0.000 1.077 7 L CA 1.806 56.646 54.840 0.000 0.000 0.747 7 L CB -0.974 41.108 42.059 0.038 0.000 0.896 7 L HN 0.191 nan 8.230 nan 0.000 0.432 8 K N -1.581 118.808 120.400 -0.018 0.000 2.097 8 K HA -0.148 4.173 4.320 0.002 0.000 0.205 8 K C 2.038 178.587 176.600 -0.085 0.000 1.050 8 K CA 0.924 57.180 56.287 -0.051 0.000 0.938 8 K CB -0.271 32.169 32.500 -0.101 0.000 0.718 8 K HN 0.467 nan 8.250 nan 0.000 0.442 9 H N 0.503 119.558 119.070 -0.024 0.000 2.357 9 H HA -0.048 4.509 4.556 0.002 0.000 0.301 9 H C 2.127 177.471 175.328 0.027 0.000 1.082 9 H CA 0.919 56.968 56.048 0.001 0.000 1.342 9 H CB 0.111 29.861 29.762 -0.020 0.000 1.389 9 H HN 0.010 nan 8.280 nan 0.000 0.511 10 L N 1.360 122.638 121.223 0.092 0.000 2.083 10 L HA -0.158 4.183 4.340 0.002 0.000 0.209 10 L C 2.609 179.558 176.870 0.133 0.000 1.083 10 L CA 1.394 56.253 54.840 0.032 0.000 0.752 10 L CB -1.034 40.935 42.059 -0.149 0.000 0.899 10 L HN 0.307 nan 8.230 nan 0.000 0.433 11 Q N -1.024 118.852 119.800 0.128 0.000 2.124 11 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 11 Q C 2.122 178.283 176.000 0.269 0.000 0.977 11 Q CA 1.677 57.603 55.803 0.204 0.000 0.850 11 Q CB 0.100 28.893 28.738 0.093 0.000 0.901 11 Q HN 0.507 nan 8.270 nan 0.000 0.429 12 A N 1.206 124.119 122.820 0.156 0.000 1.877 12 A HA -0.204 4.117 4.320 0.002 0.000 0.216 12 A C 1.644 179.286 177.584 0.097 0.000 1.186 12 A CA 1.772 53.880 52.037 0.117 0.000 0.620 12 A CB -0.541 18.493 19.000 0.057 0.000 0.822 12 A HN 0.441 nan 8.150 nan 0.000 0.443 13 D N 0.217 120.692 120.400 0.124 0.000 2.144 13 D HA -0.041 4.600 4.640 0.002 0.000 0.199 13 D C 2.190 178.508 176.300 0.030 0.000 0.984 13 D CA 1.385 55.444 54.000 0.099 0.000 0.834 13 D CB -0.461 40.470 40.800 0.219 0.000 0.955 13 D HN 0.435 nan 8.370 nan 0.000 0.465 14 A N 0.925 123.824 122.820 0.132 0.000 1.877 14 A HA -0.167 4.154 4.320 0.002 0.000 0.216 14 A C 2.234 179.806 177.584 -0.020 0.000 1.186 14 A CA 1.057 53.191 52.037 0.162 0.000 0.620 14 A CB -0.657 18.600 19.000 0.428 0.000 0.822 14 A HN 0.220 nan 8.150 nan 0.000 0.443 15 I N -0.585 119.903 120.570 -0.137 0.000 2.439 15 I HA -0.111 4.060 4.170 0.002 0.000 0.251 15 I C 2.165 178.190 176.117 -0.153 0.000 1.139 15 I CA 1.087 62.147 61.300 -0.399 0.000 1.438 15 I CB -0.046 37.549 38.000 -0.675 0.000 1.085 15 I HN 0.087 nan 8.210 nan 0.000 0.427 16 V N 0.033 119.877 119.914 -0.116 0.000 2.358 16 V HA -0.205 3.916 4.120 0.002 0.000 0.246 16 V C 2.368 178.364 176.094 -0.164 0.000 1.047 16 V CA 1.160 63.395 62.300 -0.108 0.000 1.035 16 V CB -0.590 31.184 31.823 -0.082 0.000 0.658 16 V HN 0.320 nan 8.190 nan 0.000 0.452 17 L N -0.913 120.152 121.223 -0.263 0.000 2.141 17 L HA -0.078 4.263 4.340 0.002 0.000 0.209 17 L C 2.139 178.801 176.870 -0.345 0.000 1.094 17 L CA 1.717 56.278 54.840 -0.466 0.000 0.763 17 L CB -1.350 40.074 42.059 -1.058 0.000 0.908 17 L HN 0.411 nan 8.230 nan 0.000 0.437 18 F N -0.050 119.708 119.950 -0.320 0.000 2.095 18 F HA -0.336 4.192 4.527 0.001 0.000 0.298 18 F C 2.592 178.352 175.800 -0.067 0.000 1.104 18 F CA 1.971 59.933 58.000 -0.063 0.000 1.232 18 F CB -0.102 38.852 39.000 -0.077 0.000 0.987 18 F HN 0.173 nan 8.300 nan 0.000 0.475 19 M N 0.933 120.497 119.600 -0.059 0.000 2.132 19 M HA -0.122 4.359 4.480 0.002 0.000 0.263 19 M C 2.155 178.249 176.300 -0.345 0.000 1.065 19 M CA 1.852 57.027 55.300 -0.209 0.000 1.122 19 M CB -0.759 31.784 32.600 -0.096 0.000 1.365 19 M HN 0.149 nan 8.290 nan 0.000 0.411 20 K N -0.415 119.773 120.400 -0.354 0.000 2.057 20 K HA -0.120 4.201 4.320 0.002 0.000 0.207 20 K C 1.705 177.791 176.600 -0.857 0.000 1.049 20 K CA 1.888 57.839 56.287 -0.559 0.000 0.931 20 K CB -0.369 31.858 32.500 -0.455 0.000 0.714 20 K HN 0.436 nan 8.250 nan 0.000 0.440 21 V N -1.633 117.964 119.914 -0.529 0.000 3.041 21 V HA -0.100 4.021 4.120 0.002 0.000 0.260 21 V C 1.933 177.747 176.094 -0.466 0.000 1.105 21 V CA 1.207 63.283 62.300 -0.373 0.000 1.125 21 V CB -0.612 31.216 31.823 0.009 0.000 0.730 21 V HN 0.333 nan 8.190 nan 0.000 0.479 22 H N 0.945 119.552 119.070 -0.772 0.000 2.363 22 H HA -0.082 4.475 4.556 0.002 0.000 0.301 22 H C 2.397 176.857 175.328 -1.447 0.000 1.074 22 H CA 2.021 57.315 56.048 -1.255 0.000 1.354 22 H CB -0.063 28.750 29.762 -1.581 0.000 1.397 22 H HN 0.538 nan 8.280 nan 0.000 0.516 23 N N 0.975 119.142 118.700 -0.888 0.000 2.069 23 N HA -0.173 4.568 4.740 0.002 0.000 0.191 23 N C 1.754 177.167 175.510 -0.162 0.000 1.031 23 N CA 1.306 54.118 53.050 -0.395 0.000 0.852 23 N CB -0.507 37.789 38.487 -0.318 0.000 1.018 23 N HN 0.040 nan 8.380 nan 0.000 0.423 24 F N 0.333 120.080 119.950 -0.338 0.000 2.171 24 F HA -0.052 4.476 4.527 0.002 0.000 0.300 24 F C 2.530 178.224 175.800 -0.176 0.000 1.090 24 F CA 1.197 58.972 58.000 -0.375 0.000 1.293 24 F CB -1.481 37.228 39.000 -0.484 0.000 1.013 24 F HN 0.326 nan 8.300 nan 0.000 0.486 25 H N -0.879 118.090 119.070 -0.169 0.000 2.352 25 H HA -0.204 4.352 4.556 0.002 0.000 0.299 25 H C 1.916 177.328 175.328 0.140 0.000 1.097 25 H CA 2.490 58.431 56.048 -0.179 0.000 1.311 25 H CB -0.295 29.228 29.762 -0.399 0.000 1.377 25 H HN 0.125 nan 8.280 nan 0.000 0.504 26 W N -0.029 121.381 121.300 0.183 0.000 2.494 26 W HA 0.101 4.762 4.660 0.001 0.000 0.286 26 W C 0.985 177.622 176.519 0.197 0.000 1.218 26 W CA 0.519 57.964 57.345 0.166 0.000 1.313 26 W CB -0.772 28.793 29.460 0.176 0.000 1.105 26 W HN 0.329 nan 8.180 nan 0.000 0.561 27 N N 0.007 118.989 118.700 0.470 0.000 2.251 27 N HA 0.089 4.830 4.740 0.002 0.000 0.217 27 N C -0.133 175.597 175.510 0.365 0.000 1.124 27 N CA -0.169 53.125 53.050 0.408 0.000 0.843 27 N CB 0.550 39.303 38.487 0.444 0.000 1.024 27 N HN -0.310 nan 8.380 nan 0.000 0.501 28 V N 0.517 120.615 119.914 0.307 0.000 2.740 28 V HA 0.167 4.288 4.120 0.002 0.000 0.303 28 V C 0.379 176.631 176.094 0.263 0.000 1.054 28 V CA -0.121 62.306 62.300 0.212 0.000 1.106 28 V CB 0.668 32.525 31.823 0.057 0.000 0.957 28 V HN 0.110 nan 8.190 nan 0.000 0.486 29 K N 1.595 122.059 120.400 0.107 0.000 2.435 29 K HA 0.846 5.167 4.320 0.002 0.000 0.251 29 K C 0.003 176.739 176.600 0.226 0.000 0.954 29 K CA 0.366 56.699 56.287 0.076 0.000 0.820 29 K CB 2.020 34.409 32.500 -0.185 0.000 1.292 29 K HN 1.359 nan 8.250 nan 0.000 0.436 30 G N -0.555 108.412 108.800 0.278 0.000 2.459 30 G HA2 -0.146 3.815 3.960 0.002 0.000 0.685 30 G HA3 -0.146 3.815 3.960 0.002 0.000 0.685 30 G C 0.379 175.421 174.900 0.237 0.000 1.303 30 G CA -0.248 45.032 45.100 0.300 0.000 0.907 30 G HN 0.657 nan 8.290 nan 0.000 0.632 31 T N -2.489 112.170 114.554 0.176 0.000 3.139 31 T HA 0.028 4.379 4.350 0.002 0.000 0.267 31 T C 1.259 176.076 174.700 0.195 0.000 1.164 31 T CA 2.005 64.200 62.100 0.157 0.000 1.075 31 T CB 0.068 68.998 68.868 0.103 0.000 0.904 31 T HN 0.428 nan 8.240 nan 0.000 0.540 32 D N -0.414 120.117 120.400 0.219 0.000 2.354 32 D HA 0.164 4.805 4.640 0.002 0.000 0.209 32 D C 1.188 177.620 176.300 0.219 0.000 1.015 32 D CA -0.629 53.499 54.000 0.214 0.000 0.867 32 D CB -0.366 40.554 40.800 0.199 0.000 0.933 32 D HN 0.352 nan 8.370 nan 0.000 0.520 33 F N 1.027 121.052 119.950 0.125 0.000 2.077 33 F HA -0.392 4.136 4.527 0.001 0.000 0.292 33 F C 2.019 177.899 175.800 0.133 0.000 1.120 33 F CA 2.058 60.120 58.000 0.102 0.000 1.246 33 F CB -0.855 38.188 39.000 0.072 0.000 0.941 33 F HN 0.046 nan 8.300 nan 0.000 0.514 34 F N 1.375 121.428 119.950 0.171 0.000 2.120 34 F HA -0.309 4.219 4.527 0.001 0.000 0.300 34 F C 2.343 178.145 175.800 0.004 0.000 1.095 34 F CA 2.377 60.430 58.000 0.088 0.000 1.249 34 F CB -0.782 38.323 39.000 0.175 0.000 0.995 34 F HN 0.059 nan 8.300 nan 0.000 0.480 35 N N 0.372 119.108 118.700 0.060 0.000 2.106 35 N HA -0.171 4.570 4.740 0.002 0.000 0.188 35 N C 2.156 177.587 175.510 -0.132 0.000 1.029 35 N CA 1.858 54.888 53.050 -0.032 0.000 0.848 35 N CB -0.810 37.767 38.487 0.151 0.000 1.007 35 N HN 0.423 nan 8.380 nan 0.000 0.423 36 V N 0.740 120.594 119.914 -0.100 0.000 2.667 36 V HA -0.158 3.963 4.120 0.002 0.000 0.252 36 V C 2.199 178.144 176.094 -0.248 0.000 1.065 36 V CA 1.802 64.013 62.300 -0.148 0.000 1.083 36 V CB -0.563 31.118 31.823 -0.237 0.000 0.692 36 V HN 0.260 nan 8.190 nan 0.000 0.468 37 H N 0.937 119.700 119.070 -0.513 0.000 2.353 37 H HA -0.110 4.447 4.556 0.002 0.000 0.300 37 H C 2.152 177.299 175.328 -0.302 0.000 1.090 37 H CA 2.429 58.139 56.048 -0.563 0.000 1.327 37 H CB -0.047 29.113 29.762 -1.003 0.000 1.383 37 H HN 0.468 nan 8.280 nan 0.000 0.508 38 K N 0.317 120.460 120.400 -0.427 0.000 2.062 38 K HA 0.067 4.388 4.320 0.002 0.000 0.205 38 K C 2.237 178.643 176.600 -0.323 0.000 1.051 38 K CA 1.287 57.318 56.287 -0.428 0.000 0.941 38 K CB -0.628 31.511 32.500 -0.601 0.000 0.719 38 K HN 0.319 nan 8.250 nan 0.000 0.440 39 A N 0.085 122.754 122.820 -0.251 0.000 1.873 39 A HA -0.148 4.173 4.320 0.002 0.000 0.215 39 A C 2.222 179.673 177.584 -0.222 0.000 1.186 39 A CA 2.408 54.334 52.037 -0.184 0.000 0.616 39 A CB -1.458 17.496 19.000 -0.076 0.000 0.823 39 A HN 0.598 nan 8.150 nan 0.000 0.442 40 T N -1.673 112.747 114.554 -0.222 0.000 2.833 40 T HA -0.188 4.163 4.350 0.002 0.000 0.269 40 T C 1.707 176.045 174.700 -0.603 0.000 1.054 40 T CA 1.554 63.507 62.100 -0.245 0.000 1.135 40 T CB -0.350 68.445 68.868 -0.121 0.000 0.869 40 T HN 0.666 nan 8.240 nan 0.000 0.466 41 E N 1.449 121.174 120.200 -0.792 0.000 2.072 41 E HA -0.199 4.152 4.350 0.002 0.000 0.191 41 E C 2.169 178.087 176.600 -1.137 0.000 0.985 41 E CA 1.248 56.757 56.400 -1.486 0.000 0.801 41 E CB -0.137 29.034 29.700 -0.882 0.000 0.750 41 E HN 0.717 nan 8.360 nan 0.000 0.452 42 E N 0.428 120.275 120.200 -0.589 0.000 2.110 42 E HA -0.171 4.180 4.350 0.002 0.000 0.193 42 E C 2.206 178.611 176.600 -0.325 0.000 0.988 42 E CA 1.219 57.395 56.400 -0.374 0.000 0.804 42 E CB -0.072 29.484 29.700 -0.240 0.000 0.745 42 E HN 0.403 nan 8.360 nan 0.000 0.458 43 I N 0.908 121.295 120.570 -0.304 0.000 2.202 43 I HA -0.270 3.901 4.170 0.002 0.000 0.242 43 I C 2.536 178.621 176.117 -0.054 0.000 1.091 43 I CA 1.190 62.396 61.300 -0.156 0.000 1.368 43 I CB -0.436 37.570 38.000 0.011 0.000 1.058 43 I HN 0.240 nan 8.210 nan 0.000 0.410 44 Y N 0.931 121.192 120.300 -0.065 0.000 2.439 44 Y HA -0.002 4.549 4.550 0.002 0.000 0.292 44 Y C 2.093 178.093 175.900 0.167 0.000 1.130 44 Y CA 0.302 58.423 58.100 0.034 0.000 1.254 44 Y CB -1.145 37.006 38.460 -0.515 0.000 1.000 44 Y HN 0.107 nan 8.280 nan 0.000 0.554 45 E N 0.934 121.194 120.200 0.099 0.000 2.106 45 E HA -0.182 4.169 4.350 0.002 0.000 0.192 45 E C 1.810 178.497 176.600 0.145 0.000 0.984 45 E CA 1.334 57.837 56.400 0.173 0.000 0.806 45 E CB -0.056 29.620 29.700 -0.040 0.000 0.750 45 E HN 0.582 nan 8.360 nan 0.000 0.458 46 E N 0.069 120.273 120.200 0.006 0.000 2.072 46 E HA -0.115 4.236 4.350 0.002 0.000 0.191 46 E C 1.693 178.288 176.600 -0.008 0.000 0.985 46 E CA 0.724 57.073 56.400 -0.084 0.000 0.801 46 E CB -0.216 29.317 29.700 -0.279 0.000 0.750 46 E HN 0.110 nan 8.360 nan 0.000 0.452 47 F N 0.251 120.333 119.950 0.219 0.000 2.216 47 F HA -0.033 4.495 4.527 0.002 0.000 0.300 47 F C 2.197 178.163 175.800 0.278 0.000 1.085 47 F CA 1.000 59.159 58.000 0.266 0.000 1.326 47 F CB -0.847 38.341 39.000 0.313 0.000 1.027 47 F HN 0.092 nan 8.300 nan 0.000 0.497 48 A N -0.240 122.862 122.820 0.471 0.000 1.933 48 A HA -0.168 4.153 4.320 0.002 0.000 0.218 48 A C 2.051 179.790 177.584 0.259 0.000 1.175 48 A CA 1.955 54.143 52.037 0.252 0.000 0.628 48 A CB -0.699 18.457 19.000 0.260 0.000 0.814 48 A HN 0.244 nan 8.150 nan 0.000 0.444 49 D N -0.826 119.705 120.400 0.218 0.000 2.117 49 D HA -0.125 4.516 4.640 0.002 0.000 0.198 49 D C 1.932 178.347 176.300 0.191 0.000 0.982 49 D CA 1.404 55.500 54.000 0.161 0.000 0.828 49 D CB -0.327 40.537 40.800 0.107 0.000 0.967 49 D HN 0.513 nan 8.370 nan 0.000 0.464 50 M N -0.254 119.495 119.600 0.248 0.000 2.117 50 M HA -0.188 4.293 4.480 0.002 0.000 0.262 50 M C 2.069 178.567 176.300 0.330 0.000 1.065 50 M CA 1.184 56.676 55.300 0.321 0.000 1.114 50 M CB -0.110 32.713 32.600 0.372 0.000 1.361 50 M HN -0.062 nan 8.290 nan 0.000 0.408 51 F N 1.242 121.296 119.950 0.174 0.000 2.095 51 F HA -0.278 4.250 4.527 0.001 0.000 0.298 51 F C 1.813 177.642 175.800 0.048 0.000 1.104 51 F CA 2.467 60.526 58.000 0.099 0.000 1.232 51 F CB -0.699 38.319 39.000 0.030 0.000 0.987 51 F HN 0.289 nan 8.300 nan 0.000 0.475 52 D N -0.281 120.109 120.400 -0.017 0.000 2.123 52 D HA -0.156 4.485 4.640 0.002 0.000 0.200 52 D C 1.824 178.047 176.300 -0.127 0.000 0.976 52 D CA 1.539 55.449 54.000 -0.150 0.000 0.831 52 D CB -0.249 40.540 40.800 -0.019 0.000 0.974 52 D HN 0.256 nan 8.370 nan 0.000 0.469 53 D N -0.172 120.200 120.400 -0.048 0.000 2.117 53 D HA -0.107 4.534 4.640 0.002 0.000 0.198 53 D C 2.323 178.495 176.300 -0.214 0.000 0.982 53 D CA 0.503 54.429 54.000 -0.122 0.000 0.828 53 D CB -0.255 40.500 40.800 -0.075 0.000 0.967 53 D HN 0.299 nan 8.370 nan 0.000 0.464 54 L N 0.906 122.061 121.223 -0.113 0.000 2.012 54 L HA -0.193 4.148 4.340 0.002 0.000 0.210 54 L C 2.623 179.420 176.870 -0.121 0.000 1.073 54 L CA 1.352 56.141 54.840 -0.086 0.000 0.748 54 L CB -0.474 41.620 42.059 0.059 0.000 0.891 54 L HN -0.023 nan 8.230 nan 0.000 0.431 55 A N -0.150 122.559 122.820 -0.185 0.000 1.908 55 A HA -0.227 4.094 4.320 0.002 0.000 0.218 55 A C 2.148 179.650 177.584 -0.138 0.000 1.181 55 A CA 1.817 53.735 52.037 -0.197 0.000 0.627 55 A CB -0.470 18.315 19.000 -0.357 0.000 0.818 55 A HN 0.503 nan 8.150 nan 0.000 0.445 56 E N -1.154 118.958 120.200 -0.146 0.000 2.208 56 E HA -0.161 4.190 4.350 0.002 0.000 0.193 56 E C 2.209 178.748 176.600 -0.103 0.000 0.988 56 E CA 0.883 57.215 56.400 -0.112 0.000 0.828 56 E CB -0.091 29.545 29.700 -0.107 0.000 0.763 56 E HN 0.428 nan 8.360 nan 0.000 0.478 57 R N 1.479 121.900 120.500 -0.131 0.000 2.092 57 R HA -0.051 4.290 4.340 0.002 0.000 0.231 57 R C 1.917 178.191 176.300 -0.044 0.000 1.119 57 R CA 1.084 57.116 56.100 -0.114 0.000 0.970 57 R CB -0.470 29.721 30.300 -0.181 0.000 0.864 57 R HN 0.157 nan 8.270 nan 0.000 0.440 58 I N 0.381 120.936 120.570 -0.025 0.000 2.226 58 I HA -0.262 3.909 4.170 0.002 0.000 0.245 58 I C 2.165 178.289 176.117 0.011 0.000 1.100 58 I CA 1.519 62.843 61.300 0.041 0.000 1.374 58 I CB -0.364 37.672 38.000 0.059 0.000 1.057 58 I HN 0.130 nan 8.210 nan 0.000 0.413 59 V N -1.346 118.548 119.914 -0.033 0.000 2.453 59 V HA -0.234 3.887 4.120 0.002 0.000 0.247 59 V C 2.104 178.153 176.094 -0.076 0.000 1.048 59 V CA 1.333 63.597 62.300 -0.061 0.000 1.049 59 V CB -0.932 30.860 31.823 -0.052 0.000 0.672 59 V HN 0.440 nan 8.190 nan 0.000 0.457 60 Q N -0.166 119.598 119.800 -0.060 0.000 2.170 60 Q HA -0.047 4.294 4.340 0.002 0.000 0.203 60 Q C 1.972 177.937 176.000 -0.058 0.000 0.976 60 Q CA 1.413 57.181 55.803 -0.058 0.000 0.858 60 Q CB -0.217 28.491 28.738 -0.049 0.000 0.907 60 Q HN 0.501 nan 8.270 nan 0.000 0.433 61 L N -0.776 120.426 121.223 -0.035 0.000 2.610 61 L HA 0.106 4.447 4.340 0.002 0.000 0.232 61 L C 1.162 177.948 176.870 -0.139 0.000 1.149 61 L CA 1.489 56.324 54.840 -0.008 0.000 0.872 61 L CB -0.496 41.634 42.059 0.117 0.000 0.992 61 L HN 0.382 nan 8.230 nan 0.000 0.447 62 G N -1.340 107.323 108.800 -0.228 0.000 2.132 62 G HA2 -0.233 3.728 3.960 0.002 0.000 0.234 62 G HA3 -0.233 3.728 3.960 0.002 0.000 0.234 62 G C 0.439 174.896 174.900 -0.738 0.000 0.989 62 G CA 0.169 45.014 45.100 -0.426 0.000 0.676 62 G HN 0.439 nan 8.290 nan 0.000 0.522 63 H N -0.802 118.065 119.070 -0.338 0.000 2.824 63 H HA 0.526 5.083 4.556 0.002 0.000 0.345 63 H C -0.361 174.754 175.328 -0.355 0.000 1.252 63 H CA -0.641 55.130 56.048 -0.462 0.000 1.246 63 H CB 1.167 30.628 29.762 -0.501 0.000 1.908 63 H HN 0.267 nan 8.280 nan 0.000 0.601 64 H N 1.615 120.731 119.070 0.078 0.000 2.517 64 H HA 0.204 4.761 4.556 0.002 0.000 0.317 64 H C -2.092 173.270 175.328 0.057 0.000 1.080 64 H CA -1.732 54.341 56.048 0.042 0.000 1.301 64 H CB 1.341 31.122 29.762 0.032 0.000 1.425 64 H HN 0.327 nan 8.280 nan 0.000 0.471 65 P HA 0.170 nan 4.420 nan 0.000 0.278 65 P C 0.037 177.366 177.300 0.048 0.000 1.266 65 P CA -0.670 62.463 63.100 0.055 0.000 0.807 65 P CB 1.611 33.294 31.700 -0.028 0.000 1.094 66 L N 0.882 122.120 121.223 0.025 0.000 2.453 66 L HA 0.070 4.411 4.340 0.002 0.000 0.272 66 L C 1.477 178.369 176.870 0.037 0.000 1.182 66 L CA -0.108 54.755 54.840 0.038 0.000 0.858 66 L CB 0.445 42.542 42.059 0.063 0.000 1.120 66 L HN 0.259 nan 8.230 nan 0.000 0.474 67 V N -1.463 118.470 119.914 0.033 0.000 3.346 67 V HA 0.241 4.362 4.120 0.002 0.000 0.309 67 V C 0.374 176.494 176.094 0.044 0.000 1.457 67 V CA 0.209 62.528 62.300 0.032 0.000 1.069 67 V CB 0.265 32.089 31.823 0.002 0.000 0.944 67 V HN 0.854 nan 8.190 nan 0.000 0.449 68 T N -3.234 111.348 114.554 0.047 0.000 2.900 68 T HA 0.626 4.977 4.350 0.002 0.000 0.303 68 T C 0.237 174.960 174.700 0.038 0.000 1.142 68 T CA -0.513 61.609 62.100 0.035 0.000 1.007 68 T CB 2.271 71.148 68.868 0.014 0.000 1.156 68 T HN -0.126 nan 8.240 nan 0.000 0.490 69 L N 1.918 123.154 121.223 0.022 0.000 2.131 69 L HA 0.043 4.384 4.340 0.002 0.000 0.210 69 L C 2.877 179.750 176.870 0.004 0.000 1.092 69 L CA 1.793 56.636 54.840 0.005 0.000 0.759 69 L CB -1.337 40.717 42.059 -0.010 0.000 0.903 69 L HN 0.960 nan 8.230 nan 0.000 0.435 70 S N -0.647 115.056 115.700 0.005 0.000 2.356 70 S HA -0.201 4.270 4.470 0.002 0.000 0.223 70 S C 1.886 176.488 174.600 0.003 0.000 1.032 70 S CA 1.456 59.657 58.200 0.002 0.000 1.005 70 S CB -0.031 63.170 63.200 0.001 0.000 0.867 70 S HN 0.553 nan 8.310 nan 0.000 0.449 71 E N 0.774 120.979 120.200 0.007 0.000 2.106 71 E HA -0.060 4.291 4.350 0.002 0.000 0.192 71 E C 2.404 179.006 176.600 0.003 0.000 0.984 71 E CA 0.925 57.327 56.400 0.004 0.000 0.806 71 E CB -0.313 29.391 29.700 0.007 0.000 0.750 71 E HN 0.619 nan 8.360 nan 0.000 0.458 72 A N 2.046 124.876 122.820 0.017 0.000 1.865 72 A HA -0.186 4.135 4.320 0.002 0.000 0.217 72 A C 2.280 179.869 177.584 0.007 0.000 1.191 72 A CA 1.516 53.566 52.037 0.022 0.000 0.623 72 A CB -0.872 18.146 19.000 0.030 0.000 0.826 72 A HN 0.338 nan 8.150 nan 0.000 0.444 73 I N -2.242 118.328 120.570 -0.000 0.000 3.001 73 I HA -0.057 4.114 4.170 0.002 0.000 0.268 73 I C 2.040 178.158 176.117 0.002 0.000 1.267 73 I CA 1.755 63.052 61.300 -0.004 0.000 1.472 73 I CB -0.395 37.599 38.000 -0.010 0.000 1.089 73 I HN 0.318 nan 8.210 nan 0.000 0.468 74 K N 1.405 121.806 120.400 0.003 0.000 2.243 74 K HA 0.010 4.331 4.320 0.002 0.000 0.201 74 K C 1.804 178.414 176.600 0.017 0.000 1.051 74 K CA 0.800 57.092 56.287 0.007 0.000 0.970 74 K CB 0.204 32.706 32.500 0.003 0.000 0.755 74 K HN 0.243 nan 8.250 nan 0.000 0.465 75 L N 1.007 122.234 121.223 0.006 0.000 2.513 75 L HA 0.075 4.416 4.340 0.002 0.000 0.222 75 L C 0.440 177.383 176.870 0.120 0.000 1.096 75 L CA 0.375 55.223 54.840 0.014 0.000 0.857 75 L CB 0.281 42.242 42.059 -0.164 0.000 1.026 75 L HN 0.090 nan 8.230 nan 0.000 0.469 76 T N -1.404 113.192 114.554 0.069 0.000 2.855 76 T HA 0.078 4.429 4.350 0.002 0.000 0.314 76 T C 1.062 175.787 174.700 0.040 0.000 1.077 76 T CA -0.321 61.819 62.100 0.067 0.000 1.095 76 T CB 0.780 69.651 68.868 0.005 0.000 0.987 76 T HN 0.115 nan 8.240 nan 0.000 0.546 77 R N -0.047 120.438 120.500 -0.024 0.000 2.476 77 R HA 0.264 4.605 4.340 0.002 0.000 0.276 77 R C -0.455 175.624 176.300 -0.368 0.000 0.941 77 R CA -0.130 55.867 56.100 -0.171 0.000 1.088 77 R CB 0.346 30.551 30.300 -0.159 0.000 1.216 77 R HN 0.434 nan 8.270 nan 0.000 0.533 78 V N 2.600 122.366 119.914 -0.246 0.000 2.407 78 V HA 0.210 4.331 4.120 0.002 0.000 0.278 78 V C 0.434 176.452 176.094 -0.126 0.000 1.037 78 V CA -0.845 61.322 62.300 -0.223 0.000 0.900 78 V CB 2.043 33.784 31.823 -0.136 0.000 0.983 78 V HN -0.137 nan 8.190 nan 0.000 0.459 79 K N 3.594 123.930 120.400 -0.108 0.000 2.249 79 K HA 0.273 4.594 4.320 0.002 0.000 0.280 79 K C -0.013 176.557 176.600 -0.050 0.000 1.033 79 K CA -0.124 56.126 56.287 -0.062 0.000 0.946 79 K CB 0.939 33.415 32.500 -0.040 0.000 1.005 79 K HN 0.808 nan 8.250 nan 0.000 0.469 80 E N 1.951 122.126 120.200 -0.041 0.000 2.354 80 E HA 0.022 4.373 4.350 0.002 0.000 0.269 80 E C -0.654 175.936 176.600 -0.017 0.000 1.036 80 E CA -0.236 56.137 56.400 -0.045 0.000 0.876 80 E CB 0.694 30.372 29.700 -0.037 0.000 1.009 80 E HN 0.244 nan 8.360 nan 0.000 0.416 81 E N 1.972 122.156 120.200 -0.028 0.000 2.115 81 E HA 0.055 4.406 4.350 0.002 0.000 0.282 81 E C 0.196 176.846 176.600 0.082 0.000 0.987 81 E CA -0.034 56.397 56.400 0.050 0.000 0.797 81 E CB 1.335 31.062 29.700 0.045 0.000 1.086 81 E HN 0.680 nan 8.360 nan 0.000 0.397 82 T N 0.580 115.190 114.554 0.092 0.000 3.065 82 T HA 0.143 4.494 4.350 0.002 0.000 0.252 82 T C 0.704 175.453 174.700 0.082 0.000 1.099 82 T CA 0.105 62.249 62.100 0.074 0.000 1.063 82 T CB 0.314 69.207 68.868 0.042 0.000 0.948 82 T HN 0.094 nan 8.240 nan 0.000 0.506 83 K N 2.204 122.673 120.400 0.115 0.000 2.319 83 K HA 0.310 4.631 4.320 0.002 0.000 0.265 83 K C 0.830 177.387 176.600 -0.072 0.000 1.000 83 K CA 0.411 56.682 56.287 -0.028 0.000 0.943 83 K CB 0.560 32.990 32.500 -0.117 0.000 0.950 83 K HN 0.312 nan 8.250 nan 0.000 0.485 84 T N -2.767 111.640 114.554 -0.245 0.000 3.339 84 T HA 0.198 4.549 4.350 0.002 0.000 0.292 84 T C -0.164 174.371 174.700 -0.275 0.000 1.012 84 T CA -0.634 61.388 62.100 -0.130 0.000 0.937 84 T CB 0.191 69.051 68.868 -0.013 0.000 1.164 84 T HN 0.285 nan 8.240 nan 0.000 0.509 85 S N 0.304 115.532 115.700 -0.786 0.000 2.584 85 S HA 0.725 5.196 4.470 0.002 0.000 0.280 85 S C -2.013 172.042 174.600 -0.907 0.000 1.162 85 S CA -0.688 57.182 58.200 -0.549 0.000 0.951 85 S CB 0.664 63.682 63.200 -0.304 0.000 1.108 85 S HN 0.320 nan 8.310 nan 0.000 0.464 86 F N 2.568 122.468 119.950 -0.084 0.000 2.662 86 F HA 0.591 5.119 4.527 0.002 0.000 0.312 86 F C 0.025 175.662 175.800 -0.271 0.000 1.113 86 F CA -0.960 56.967 58.000 -0.122 0.000 0.951 86 F CB 1.184 40.150 39.000 -0.057 0.000 1.344 86 F HN 0.448 nan 8.300 nan 0.000 0.462 87 H N -0.324 118.846 119.070 0.167 0.000 2.569 87 H HA 0.241 4.798 4.556 0.002 0.000 0.357 87 H C 0.895 176.208 175.328 -0.024 0.000 1.153 87 H CA 0.029 56.121 56.048 0.072 0.000 1.193 87 H CB 2.299 32.097 29.762 0.061 0.000 1.602 87 H HN 0.727 nan 8.280 nan 0.000 0.523 88 S N 2.971 118.725 115.700 0.090 0.000 2.426 88 S HA -0.368 4.103 4.470 0.002 0.000 0.259 88 S C 2.141 176.682 174.600 -0.098 0.000 1.096 88 S CA 2.609 60.756 58.200 -0.088 0.000 1.219 88 S CB -0.088 63.200 63.200 0.146 0.000 1.124 88 S HN 0.726 nan 8.310 nan 0.000 0.436 89 K N 0.701 121.170 120.400 0.115 0.000 2.059 89 K HA -0.183 4.138 4.320 0.002 0.000 0.212 89 K C 1.810 178.428 176.600 0.029 0.000 1.050 89 K CA 2.305 58.677 56.287 0.142 0.000 0.927 89 K CB -0.482 32.089 32.500 0.119 0.000 0.714 89 K HN 0.500 nan 8.250 nan 0.000 0.447 90 D N 0.323 120.716 120.400 -0.013 0.000 2.144 90 D HA -0.130 4.511 4.640 0.002 0.000 0.200 90 D C 2.037 178.161 176.300 -0.292 0.000 0.978 90 D CA 1.291 55.257 54.000 -0.056 0.000 0.833 90 D CB -0.063 40.776 40.800 0.065 0.000 0.961 90 D HN 0.352 nan 8.370 nan 0.000 0.470 91 I N 0.219 120.455 120.570 -0.558 0.000 2.179 91 I HA -0.253 3.918 4.170 0.002 0.000 0.242 91 I C 2.214 177.810 176.117 -0.869 0.000 1.088 91 I CA 1.069 61.662 61.300 -1.178 0.000 1.357 91 I CB -0.300 36.925 38.000 -1.292 0.000 1.051 91 I HN -0.084 nan 8.210 nan 0.000 0.409 92 F N 0.885 120.585 119.950 -0.417 0.000 2.325 92 F HA -0.127 4.400 4.527 0.002 0.000 0.299 92 F C 2.513 178.168 175.800 -0.242 0.000 1.090 92 F CA 0.762 58.556 58.000 -0.342 0.000 1.392 92 F CB -0.190 38.623 39.000 -0.312 0.000 1.053 92 F HN -0.084 nan 8.300 nan 0.000 0.521 93 K N 0.321 120.710 120.400 -0.017 0.000 2.025 93 K HA -0.160 4.161 4.320 0.002 0.000 0.207 93 K C 1.928 178.505 176.600 -0.038 0.000 1.049 93 K CA 1.238 57.520 56.287 -0.007 0.000 0.933 93 K CB -0.199 32.305 32.500 0.006 0.000 0.714 93 K HN 0.274 nan 8.250 nan 0.000 0.438 94 E N 0.813 120.950 120.200 -0.105 0.000 2.051 94 E HA -0.162 4.189 4.350 0.002 0.000 0.192 94 E C 2.082 178.674 176.600 -0.014 0.000 0.991 94 E CA 0.991 57.365 56.400 -0.043 0.000 0.799 94 E CB -0.053 29.630 29.700 -0.029 0.000 0.748 94 E HN 0.267 nan 8.360 nan 0.000 0.449 95 I N 1.285 121.790 120.570 -0.108 0.000 2.208 95 I HA -0.289 3.882 4.170 0.002 0.000 0.245 95 I C 2.619 178.604 176.117 -0.220 0.000 1.097 95 I CA 0.795 62.008 61.300 -0.144 0.000 1.363 95 I CB -0.236 37.609 38.000 -0.258 0.000 1.051 95 I HN 0.202 nan 8.210 nan 0.000 0.413 96 L N 0.757 121.894 121.223 -0.144 0.000 2.046 96 L HA -0.216 4.125 4.340 0.002 0.000 0.208 96 L C 2.768 179.688 176.870 0.083 0.000 1.077 96 L CA 1.630 56.440 54.840 -0.050 0.000 0.747 96 L CB -0.392 41.660 42.059 -0.012 0.000 0.896 96 L HN 0.303 nan 8.230 nan 0.000 0.432 97 E N -0.011 120.236 120.200 0.078 0.000 2.058 97 E HA -0.247 4.104 4.350 0.002 0.000 0.194 97 E C 1.742 178.463 176.600 0.202 0.000 0.997 97 E CA 1.443 57.915 56.400 0.120 0.000 0.801 97 E CB -0.490 29.261 29.700 0.084 0.000 0.746 97 E HN 0.586 nan 8.360 nan 0.000 0.450 98 D N -0.025 120.507 120.400 0.221 0.000 2.178 98 D HA -0.126 4.515 4.640 0.002 0.000 0.202 98 D C 1.921 178.529 176.300 0.515 0.000 0.974 98 D CA 0.760 54.965 54.000 0.340 0.000 0.841 98 D CB -0.240 40.731 40.800 0.285 0.000 0.953 98 D HN 0.186 nan 8.370 nan 0.000 0.478 99 Y N 1.488 121.925 120.300 0.228 0.000 2.200 99 Y HA -0.067 4.484 4.550 0.002 0.000 0.290 99 Y C 2.327 178.326 175.900 0.166 0.000 1.137 99 Y CA 0.582 58.807 58.100 0.207 0.000 1.163 99 Y CB -0.305 38.245 38.460 0.152 0.000 0.988 99 Y HN -0.071 nan 8.280 nan 0.000 0.518 100 K N -1.135 119.458 120.400 0.321 0.000 2.097 100 K HA -0.238 4.083 4.320 0.002 0.000 0.206 100 K C 2.013 178.722 176.600 0.181 0.000 1.049 100 K CA 1.639 58.051 56.287 0.208 0.000 0.933 100 K CB -0.512 32.093 32.500 0.175 0.000 0.717 100 K HN 0.361 nan 8.250 nan 0.000 0.442 101 Y N 1.500 121.885 120.300 0.142 0.000 2.200 101 Y HA -0.139 4.412 4.550 0.002 0.000 0.290 101 Y C 1.678 177.646 175.900 0.113 0.000 1.137 101 Y CA 1.196 59.359 58.100 0.105 0.000 1.163 101 Y CB -0.286 38.230 38.460 0.094 0.000 0.988 101 Y HN -0.090 nan 8.280 nan 0.000 0.518 102 L N 0.493 121.624 121.223 -0.153 0.000 2.083 102 L HA -0.196 4.145 4.340 0.002 0.000 0.209 102 L C 2.616 179.499 176.870 0.022 0.000 1.083 102 L CA 1.922 56.683 54.840 -0.133 0.000 0.752 102 L CB -0.622 41.559 42.059 0.204 0.000 0.899 102 L HN 0.372 nan 8.230 nan 0.000 0.433 103 E N 0.765 120.999 120.200 0.057 0.000 2.077 103 E HA -0.253 4.098 4.350 0.002 0.000 0.193 103 E C 2.099 178.716 176.600 0.028 0.000 0.989 103 E CA 1.287 57.733 56.400 0.076 0.000 0.800 103 E CB 0.133 29.869 29.700 0.060 0.000 0.746 103 E HN 0.412 nan 8.360 nan 0.000 0.452 104 K N 0.125 120.496 120.400 -0.048 0.000 2.057 104 K HA -0.132 4.189 4.320 0.002 0.000 0.207 104 K C 2.177 178.706 176.600 -0.118 0.000 1.049 104 K CA 1.314 57.562 56.287 -0.065 0.000 0.931 104 K CB 0.003 32.466 32.500 -0.061 0.000 0.714 104 K HN 0.109 nan 8.250 nan 0.000 0.440 105 E N 0.296 120.341 120.200 -0.259 0.000 2.110 105 E HA -0.143 4.208 4.350 0.002 0.000 0.193 105 E C 1.886 178.334 176.600 -0.253 0.000 0.988 105 E CA 1.160 57.370 56.400 -0.317 0.000 0.804 105 E CB -0.186 29.198 29.700 -0.527 0.000 0.745 105 E HN 0.258 nan 8.360 nan 0.000 0.458 106 F N 1.329 121.210 119.950 -0.116 0.000 2.407 106 F HA -0.029 4.499 4.527 0.002 0.000 0.299 106 F C 2.248 178.011 175.800 -0.062 0.000 1.097 106 F CA 0.852 58.806 58.000 -0.077 0.000 1.422 106 F CB 0.044 38.985 39.000 -0.098 0.000 1.067 106 F HN -0.073 nan 8.300 nan 0.000 0.539 107 K N -0.130 120.325 120.400 0.092 0.000 2.103 107 K HA -0.114 4.207 4.320 0.002 0.000 0.204 107 K C 1.971 178.582 176.600 0.017 0.000 1.052 107 K CA 1.082 57.397 56.287 0.046 0.000 0.945 107 K CB -0.091 32.422 32.500 0.021 0.000 0.722 107 K HN 0.141 nan 8.250 nan 0.000 0.443 108 E N 1.321 121.511 120.200 -0.017 0.000 2.047 108 E HA -0.178 4.173 4.350 0.002 0.000 0.191 108 E C 2.094 178.682 176.600 -0.020 0.000 0.987 108 E CA 0.661 57.042 56.400 -0.032 0.000 0.799 108 E CB -0.327 29.332 29.700 -0.067 0.000 0.752 108 E HN 0.258 nan 8.360 nan 0.000 0.449 109 L N 0.966 122.174 121.223 -0.026 0.000 1.990 109 L HA -0.247 4.094 4.340 0.002 0.000 0.213 109 L C 2.635 179.537 176.870 0.055 0.000 1.072 109 L CA 1.765 56.609 54.840 0.007 0.000 0.755 109 L CB -0.414 41.656 42.059 0.019 0.000 0.889 109 L HN 0.150 nan 8.230 nan 0.000 0.432 110 S N -0.245 115.500 115.700 0.076 0.000 2.359 110 S HA -0.237 4.234 4.470 0.002 0.000 0.224 110 S C 1.568 176.192 174.600 0.041 0.000 1.035 110 S CA 2.078 60.319 58.200 0.068 0.000 1.018 110 S CB -0.366 62.870 63.200 0.060 0.000 0.876 110 S HN 0.577 nan 8.310 nan 0.000 0.448 111 N N -0.144 118.572 118.700 0.026 0.000 2.106 111 N HA -0.104 4.637 4.740 0.002 0.000 0.188 111 N C 2.016 177.534 175.510 0.014 0.000 1.029 111 N CA 1.753 54.813 53.050 0.015 0.000 0.848 111 N CB -0.334 38.156 38.487 0.006 0.000 1.007 111 N HN 0.629 nan 8.380 nan 0.000 0.423 112 T N -0.944 113.615 114.554 0.010 0.000 2.951 112 T HA 0.112 4.463 4.350 0.002 0.000 0.268 112 T C 1.894 176.608 174.700 0.023 0.000 1.073 112 T CA 0.871 62.976 62.100 0.009 0.000 1.134 112 T CB -0.164 68.700 68.868 -0.008 0.000 0.884 112 T HN 0.168 nan 8.240 nan 0.000 0.479 113 A N 1.233 124.074 122.820 0.034 0.000 1.930 113 A HA -0.003 4.318 4.320 0.002 0.000 0.217 113 A C 2.272 179.881 177.584 0.042 0.000 1.175 113 A CA 1.774 53.840 52.037 0.048 0.000 0.627 113 A CB -0.821 18.220 19.000 0.068 0.000 0.815 113 A HN 0.733 nan 8.150 nan 0.000 0.443 114 E N 0.079 120.301 120.200 0.035 0.000 2.072 114 E HA -0.200 4.151 4.350 0.002 0.000 0.191 114 E C 1.875 178.490 176.600 0.024 0.000 0.985 114 E CA 1.425 57.842 56.400 0.029 0.000 0.801 114 E CB -0.099 29.615 29.700 0.024 0.000 0.750 114 E HN 0.612 nan 8.360 nan 0.000 0.452 115 K N 0.271 120.684 120.400 0.021 0.000 2.147 115 K HA -0.144 4.177 4.320 0.002 0.000 0.205 115 K C 1.848 178.461 176.600 0.023 0.000 1.049 115 K CA 1.483 57.781 56.287 0.019 0.000 0.936 115 K CB 0.006 32.514 32.500 0.015 0.000 0.722 115 K HN 0.214 nan 8.250 nan 0.000 0.446 116 E N -0.563 119.654 120.200 0.029 0.000 2.481 116 E HA 0.000 4.351 4.350 0.002 0.000 0.195 116 E C 0.790 177.409 176.600 0.032 0.000 1.047 116 E CA 0.359 56.780 56.400 0.035 0.000 0.867 116 E CB 0.340 30.069 29.700 0.047 0.000 0.858 116 E HN 0.478 nan 8.360 nan 0.000 0.513 117 G N 2.504 111.322 108.800 0.029 0.000 2.136 117 G HA2 -0.252 3.709 3.960 0.002 0.000 0.242 117 G HA3 -0.252 3.709 3.960 0.002 0.000 0.242 117 G C -0.025 174.893 174.900 0.030 0.000 0.989 117 G CA 0.231 45.347 45.100 0.026 0.000 0.682 117 G HN 0.278 nan 8.290 nan 0.000 0.522 118 D N 0.927 121.350 120.400 0.039 0.000 2.508 118 D HA 0.261 4.902 4.640 0.002 0.000 0.224 118 D C 1.903 178.231 176.300 0.046 0.000 1.171 118 D CA -0.300 53.727 54.000 0.044 0.000 1.006 118 D CB 0.195 41.030 40.800 0.057 0.000 1.073 118 D HN 0.290 nan 8.370 nan 0.000 0.513 119 K N 1.451 121.874 120.400 0.037 0.000 2.044 119 K HA -0.143 4.178 4.320 0.002 0.000 0.210 119 K C 1.883 178.512 176.600 0.048 0.000 1.049 119 K CA 1.292 57.601 56.287 0.037 0.000 0.927 119 K CB -0.706 31.810 32.500 0.027 0.000 0.713 119 K HN 0.414 nan 8.250 nan 0.000 0.443 120 V N 0.491 120.434 119.914 0.049 0.000 2.667 120 V HA -0.119 4.002 4.120 0.002 0.000 0.252 120 V C 1.835 177.990 176.094 0.102 0.000 1.065 120 V CA 1.996 64.333 62.300 0.062 0.000 1.083 120 V CB -0.579 31.269 31.823 0.041 0.000 0.692 120 V HN 0.189 nan 8.190 nan 0.000 0.468 121 T N 0.415 115.030 114.554 0.101 0.000 2.904 121 T HA -0.037 4.314 4.350 0.002 0.000 0.267 121 T C 1.923 176.733 174.700 0.184 0.000 1.059 121 T CA 1.609 63.802 62.100 0.154 0.000 1.137 121 T CB -0.023 68.918 68.868 0.121 0.000 0.879 121 T HN 0.407 nan 8.240 nan 0.000 0.467 122 V N 2.376 122.361 119.914 0.118 0.000 2.307 122 V HA -0.180 3.941 4.120 0.002 0.000 0.245 122 V C 3.068 179.211 176.094 0.082 0.000 1.045 122 V CA 2.209 64.564 62.300 0.093 0.000 1.024 122 V CB -1.226 30.632 31.823 0.059 0.000 0.651 122 V HN 0.708 nan 8.190 nan 0.000 0.449 123 T N -1.985 112.618 114.554 0.081 0.000 2.867 123 T HA -0.263 4.088 4.350 0.002 0.000 0.268 123 T C 1.866 176.603 174.700 0.060 0.000 1.057 123 T CA 1.729 63.861 62.100 0.053 0.000 1.136 123 T CB -0.557 68.340 68.868 0.049 0.000 0.874 123 T HN 0.498 nan 8.240 nan 0.000 0.466 124 Y N 2.439 122.751 120.300 0.019 0.000 2.145 124 Y HA 0.142 4.693 4.550 0.001 0.000 0.286 124 Y C 2.748 178.654 175.900 0.010 0.000 1.145 124 Y CA 0.946 59.057 58.100 0.019 0.000 1.148 124 Y CB -1.008 37.486 38.460 0.057 0.000 0.981 124 Y HN 0.299 nan 8.280 nan 0.000 0.507 125 A N 0.238 123.071 122.820 0.021 0.000 1.908 125 A HA -0.205 4.116 4.320 0.002 0.000 0.218 125 A C 1.888 179.371 177.584 -0.168 0.000 1.181 125 A CA 2.100 54.150 52.037 0.022 0.000 0.627 125 A CB -0.911 18.223 19.000 0.223 0.000 0.818 125 A HN 0.541 nan 8.150 nan 0.000 0.445 126 D N 0.174 120.512 120.400 -0.104 0.000 2.178 126 D HA -0.094 4.547 4.640 0.002 0.000 0.202 126 D C 1.248 177.433 176.300 -0.192 0.000 0.974 126 D CA 1.239 55.170 54.000 -0.115 0.000 0.841 126 D CB -0.338 40.429 40.800 -0.056 0.000 0.953 126 D HN 0.408 nan 8.370 nan 0.000 0.478 127 D N 0.214 120.466 120.400 -0.246 0.000 2.149 127 D HA -0.092 4.549 4.640 0.002 0.000 0.201 127 D C 2.108 178.174 176.300 -0.390 0.000 0.972 127 D CA 0.686 54.528 54.000 -0.263 0.000 0.835 127 D CB -0.070 40.595 40.800 -0.225 0.000 0.966 127 D HN 0.143 nan 8.370 nan 0.000 0.476 128 Q N 0.098 119.512 119.800 -0.644 0.000 2.119 128 Q HA -0.059 4.282 4.340 0.002 0.000 0.201 128 Q C 2.228 177.836 176.000 -0.652 0.000 0.972 128 Q CA 0.299 55.595 55.803 -0.844 0.000 0.847 128 Q CB -0.398 27.354 28.738 -1.643 0.000 0.903 128 Q HN 0.242 nan 8.270 nan 0.000 0.433 129 L N 0.717 121.638 121.223 -0.503 0.000 2.042 129 L HA -0.112 4.229 4.340 0.002 0.000 0.210 129 L C 2.233 178.987 176.870 -0.194 0.000 1.076 129 L CA 1.916 56.593 54.840 -0.272 0.000 0.749 129 L CB -1.468 40.499 42.059 -0.153 0.000 0.893 129 L HN 0.151 nan 8.230 nan 0.000 0.432 130 A N -0.790 121.917 122.820 -0.188 0.000 1.877 130 A HA -0.243 4.078 4.320 0.002 0.000 0.216 130 A C 2.327 179.841 177.584 -0.117 0.000 1.186 130 A CA 1.852 53.814 52.037 -0.125 0.000 0.620 130 A CB -0.394 18.536 19.000 -0.116 0.000 0.822 130 A HN 0.431 nan 8.150 nan 0.000 0.443 131 K N -0.504 119.789 120.400 -0.178 0.000 2.057 131 K HA -0.001 4.320 4.320 0.002 0.000 0.206 131 K C 1.905 178.411 176.600 -0.156 0.000 1.050 131 K CA 1.270 57.458 56.287 -0.165 0.000 0.935 131 K CB -0.376 31.985 32.500 -0.231 0.000 0.715 131 K HN 0.438 nan 8.250 nan 0.000 0.439 132 L N 1.159 122.252 121.223 -0.218 0.000 2.046 132 L HA -0.223 4.118 4.340 0.002 0.000 0.208 132 L C 2.540 179.395 176.870 -0.024 0.000 1.077 132 L CA 1.387 56.112 54.840 -0.191 0.000 0.747 132 L CB -0.292 41.639 42.059 -0.212 0.000 0.896 132 L HN 0.239 nan 8.230 nan 0.000 0.432 133 Q N -0.438 119.353 119.800 -0.015 0.000 2.167 133 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 133 Q C 2.168 178.248 176.000 0.133 0.000 0.970 133 Q CA 1.327 57.163 55.803 0.055 0.000 0.855 133 Q CB 0.021 28.771 28.738 0.019 0.000 0.911 133 Q HN 0.350 nan 8.270 nan 0.000 0.438 134 K N -0.034 120.439 120.400 0.121 0.000 2.062 134 K HA -0.064 4.257 4.320 0.002 0.000 0.205 134 K C 2.063 178.786 176.600 0.205 0.000 1.051 134 K CA 1.323 57.757 56.287 0.246 0.000 0.941 134 K CB 0.123 32.724 32.500 0.168 0.000 0.719 134 K HN -0.017 nan 8.250 nan 0.000 0.440 135 S N 1.019 116.786 115.700 0.111 0.000 2.383 135 S HA -0.056 4.415 4.470 0.002 0.000 0.227 135 S C 1.836 176.509 174.600 0.121 0.000 1.026 135 S CA 1.046 59.307 58.200 0.102 0.000 0.981 135 S CB -0.181 63.171 63.200 0.254 0.000 0.818 135 S HN 0.264 nan 8.310 nan 0.000 0.472 136 I N 0.368 121.060 120.570 0.204 0.000 2.226 136 I HA -0.212 3.959 4.170 0.002 0.000 0.245 136 I C 2.322 178.528 176.117 0.148 0.000 1.100 136 I CA 1.308 62.718 61.300 0.183 0.000 1.374 136 I CB -0.286 37.830 38.000 0.193 0.000 1.057 136 I HN 0.475 nan 8.210 nan 0.000 0.413 137 W N 1.971 123.284 121.300 0.022 0.000 2.333 137 W HA -0.240 4.421 4.660 0.001 0.000 0.316 137 W C 2.304 178.814 176.519 -0.015 0.000 1.215 137 W CA 1.469 58.814 57.345 0.001 0.000 1.278 137 W CB -0.680 28.776 29.460 -0.006 0.000 1.154 137 W HN -0.003 nan 8.180 nan 0.000 0.486 138 M N 0.064 119.289 119.600 -0.626 0.000 2.149 138 M HA -0.218 4.263 4.480 0.002 0.000 0.261 138 M C 2.041 178.081 176.300 -0.434 0.000 1.064 138 M CA 1.332 56.149 55.300 -0.806 0.000 1.102 138 M CB -0.978 31.206 32.600 -0.694 0.000 1.369 138 M HN 0.040 nan 8.290 nan 0.000 0.408 139 L N 0.545 121.594 121.223 -0.290 0.000 2.017 139 L HA -0.192 4.149 4.340 0.002 0.000 0.208 139 L C 2.441 179.227 176.870 -0.140 0.000 1.073 139 L CA 1.952 56.630 54.840 -0.271 0.000 0.745 139 L CB -1.286 40.659 42.059 -0.191 0.000 0.894 139 L HN 0.376 nan 8.230 nan 0.000 0.432 140 Q N -1.366 118.398 119.800 -0.061 0.000 2.119 140 Q HA -0.140 4.201 4.340 0.002 0.000 0.201 140 Q C 2.261 178.261 176.000 0.001 0.000 0.972 140 Q CA 1.537 57.345 55.803 0.008 0.000 0.847 140 Q CB -0.191 28.591 28.738 0.073 0.000 0.903 140 Q HN 0.552 nan 8.270 nan 0.000 0.433 141 A N 0.300 123.095 122.820 -0.042 0.000 1.902 141 A HA -0.251 4.070 4.320 0.002 0.000 0.217 141 A C 1.744 179.284 177.584 -0.073 0.000 1.181 141 A CA 1.850 53.864 52.037 -0.039 0.000 0.623 141 A CB -0.790 18.142 19.000 -0.113 0.000 0.818 141 A HN 0.502 nan 8.150 nan 0.000 0.443 142 H N -0.385 118.549 119.070 -0.227 0.000 2.387 142 H HA 0.055 4.612 4.556 0.002 0.000 0.299 142 H C 1.386 176.623 175.328 -0.152 0.000 1.090 142 H CA 1.704 57.604 56.048 -0.248 0.000 1.332 142 H CB -0.160 29.328 29.762 -0.455 0.000 1.386 142 H HN 0.369 nan 8.280 nan 0.000 0.516 143 L N 0.349 121.582 121.223 0.017 0.000 2.612 143 L HA 0.270 4.611 4.340 0.002 0.000 0.230 143 L C 1.021 177.883 176.870 -0.015 0.000 1.140 143 L CA -0.096 54.761 54.840 0.028 0.000 0.896 143 L CB -0.034 42.068 42.059 0.071 0.000 1.065 143 L HN 0.305 nan 8.230 nan 0.000 0.447 144 A N 0.000 122.797 122.820 -0.039 0.000 2.254 144 A HA 0.000 4.321 4.320 0.002 0.000 0.244 144 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 144 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486