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 3ct1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLS 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 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 V N 0.941 120.662 119.914 -0.321 0.000 3.114 2 V HA 0.684 4.803 4.120 -0.002 0.000 0.308 2 V C -1.821 174.038 176.094 -0.392 0.000 1.168 2 V CA -0.777 61.326 62.300 -0.329 0.000 1.015 2 V CB 2.120 33.685 31.823 -0.429 0.000 1.050 2 V HN 0.806 nan 8.190 nan 0.000 0.433 3 Y N 1.148 121.378 120.300 -0.117 0.000 2.326 3 Y HA 0.767 5.316 4.550 -0.002 0.000 0.337 3 Y C 0.108 175.949 175.900 -0.098 0.000 1.023 3 Y CA -0.568 57.482 58.100 -0.083 0.000 1.143 3 Y CB 1.959 40.385 38.460 -0.056 0.000 1.183 3 Y HN 0.539 nan 8.280 nan 0.000 0.485 4 V N 3.579 123.516 119.914 0.038 0.000 2.488 4 V HA 0.643 4.762 4.120 -0.002 0.000 0.293 4 V C -0.862 175.253 176.094 0.036 0.000 1.027 4 V CA -0.614 61.685 62.300 -0.001 0.000 0.862 4 V CB 1.246 33.041 31.823 -0.047 0.000 1.008 4 V HN 0.828 nan 8.190 nan 0.000 0.428 5 S N 2.577 118.302 115.700 0.041 0.000 2.615 5 S HA 0.436 4.905 4.470 -0.002 0.000 0.268 5 S C -0.860 173.777 174.600 0.060 0.000 1.146 5 S CA -0.862 57.377 58.200 0.064 0.000 0.818 5 S CB 1.803 65.041 63.200 0.062 0.000 1.111 5 S HN 0.503 nan 8.310 nan 0.000 0.465 6 N N 1.266 120.025 118.700 0.099 0.000 3.324 6 N HA 0.342 5.081 4.740 -0.002 0.000 0.302 6 N C -0.790 174.689 175.510 -0.051 0.000 1.360 6 N CA -0.311 52.800 53.050 0.103 0.000 1.190 6 N CB -0.559 38.072 38.487 0.240 0.000 1.462 6 N HN 0.728 nan 8.380 nan 0.000 0.532 7 K N -0.369 119.944 120.400 -0.145 0.000 2.551 7 K HA 0.245 4.564 4.320 -0.002 0.000 0.269 7 K C -1.409 175.023 176.600 -0.280 0.000 0.949 7 K CA -0.822 55.335 56.287 -0.217 0.000 0.849 7 K CB 0.666 33.129 32.500 -0.061 0.000 1.411 7 K HN -0.103 nan 8.250 nan 0.000 0.432 8 Y N 2.025 122.335 120.300 0.017 0.000 2.377 8 Y HA 0.216 4.766 4.550 0.001 0.000 0.330 8 Y C 0.372 176.255 175.900 -0.029 0.000 1.108 8 Y CA -0.633 57.465 58.100 -0.004 0.000 1.308 8 Y CB 0.735 39.194 38.460 -0.001 0.000 1.216 8 Y HN 0.207 nan 8.280 nan 0.000 0.518 9 L N 3.309 124.588 121.223 0.094 0.000 2.399 9 L HA 0.326 4.665 4.340 -0.002 0.000 0.266 9 L C 0.735 177.603 176.870 -0.003 0.000 1.114 9 L CA -0.788 54.039 54.840 -0.021 0.000 0.804 9 L CB 1.143 43.160 42.059 -0.069 0.000 1.146 9 L HN 0.711 nan 8.230 nan 0.000 0.451 10 T N -1.428 113.090 114.554 -0.060 0.000 2.788 10 T HA 0.128 4.477 4.350 -0.002 0.000 0.280 10 T C 0.865 175.565 174.700 -0.001 0.000 0.984 10 T CA -0.633 61.449 62.100 -0.030 0.000 0.972 10 T CB 0.910 69.749 68.868 -0.047 0.000 1.039 10 T HN 0.563 nan 8.240 nan 0.000 0.530 11 M N 1.420 121.032 119.600 0.020 0.000 2.159 11 M HA -0.071 4.407 4.480 -0.002 0.000 0.263 11 M C 2.352 178.738 176.300 0.144 0.000 1.063 11 M CA 2.138 57.487 55.300 0.081 0.000 1.110 11 M CB -0.949 31.662 32.600 0.017 0.000 1.374 11 M HN 0.866 nan 8.290 nan 0.000 0.411 12 S N -1.013 114.728 115.700 0.069 0.000 2.387 12 S HA -0.120 4.349 4.470 -0.002 0.000 0.226 12 S C 1.767 176.384 174.600 0.028 0.000 1.026 12 S CA 1.309 59.555 58.200 0.076 0.000 0.972 12 S CB -0.741 62.484 63.200 0.042 0.000 0.814 12 S HN 0.643 nan 8.310 nan 0.000 0.477 13 E N 1.107 121.234 120.200 -0.122 0.000 2.072 13 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 13 E C 2.165 178.701 176.600 -0.105 0.000 0.985 13 E CA 1.271 57.452 56.400 -0.365 0.000 0.801 13 E CB -0.301 28.933 29.700 -0.777 0.000 0.750 13 E HN 0.519 nan 8.360 nan 0.000 0.452 14 M N 0.657 120.250 119.600 -0.013 0.000 2.159 14 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 14 M C 2.391 178.636 176.300 -0.092 0.000 1.063 14 M CA 1.255 56.550 55.300 -0.008 0.000 1.110 14 M CB -0.160 32.534 32.600 0.156 0.000 1.374 14 M HN -0.040 nan 8.290 nan 0.000 0.411 15 K N 0.353 120.844 120.400 0.150 0.000 2.057 15 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 15 K C 1.666 178.307 176.600 0.069 0.000 1.049 15 K CA 1.289 57.681 56.287 0.176 0.000 0.931 15 K CB 0.005 32.738 32.500 0.388 0.000 0.714 15 K HN 0.132 nan 8.250 nan 0.000 0.440 16 V N 1.974 121.957 119.914 0.115 0.000 2.255 16 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 16 V C 1.900 178.046 176.094 0.087 0.000 1.051 16 V CA 2.110 64.494 62.300 0.140 0.000 1.018 16 V CB -0.674 31.312 31.823 0.271 0.000 0.641 16 V HN 0.415 nan 8.190 nan 0.000 0.445 17 N N 0.423 119.151 118.700 0.048 0.000 2.142 17 N HA -0.086 4.652 4.740 -0.002 0.000 0.186 17 N C 1.836 177.299 175.510 -0.079 0.000 1.023 17 N CA 1.612 54.650 53.050 -0.020 0.000 0.852 17 N CB -0.642 37.810 38.487 -0.058 0.000 0.998 17 N HN 0.481 nan 8.380 nan 0.000 0.424 18 A N 0.550 123.225 122.820 -0.242 0.000 1.902 18 A HA -0.198 4.120 4.320 -0.002 0.000 0.217 18 A C 2.216 179.703 177.584 -0.163 0.000 1.181 18 A CA 1.647 53.455 52.037 -0.380 0.000 0.623 18 A CB -0.655 17.782 19.000 -0.938 0.000 0.818 18 A HN 0.271 nan 8.150 nan 0.000 0.443 19 Q N -1.526 118.238 119.800 -0.060 0.000 2.119 19 Q HA -0.189 4.150 4.340 -0.002 0.000 0.201 19 Q C 1.799 177.812 176.000 0.022 0.000 0.972 19 Q CA 2.098 57.903 55.803 0.003 0.000 0.847 19 Q CB -0.629 28.134 28.738 0.040 0.000 0.903 19 Q HN 0.717 nan 8.270 nan 0.000 0.433 20 Y N 0.167 120.436 120.300 -0.051 0.000 2.128 20 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 20 Y C 1.747 177.628 175.900 -0.032 0.000 1.154 20 Y CA 2.065 60.146 58.100 -0.032 0.000 1.149 20 Y CB -0.219 38.216 38.460 -0.043 0.000 0.976 20 Y HN 0.171 nan 8.280 nan 0.000 0.505 21 I N -0.339 120.301 120.570 0.118 0.000 2.226 21 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 21 I C 2.592 178.664 176.117 -0.075 0.000 1.100 21 I CA 1.279 62.577 61.300 -0.003 0.000 1.374 21 I CB -0.474 37.472 38.000 -0.090 0.000 1.057 21 I HN 0.331 nan 8.210 nan 0.000 0.413 22 L N 0.849 122.029 121.223 -0.072 0.000 2.046 22 L HA -0.263 4.076 4.340 -0.002 0.000 0.208 22 L C 2.159 178.989 176.870 -0.068 0.000 1.077 22 L CA 2.038 56.844 54.840 -0.057 0.000 0.747 22 L CB -0.475 41.568 42.059 -0.027 0.000 0.896 22 L HN 0.387 nan 8.230 nan 0.000 0.432 23 N N -1.475 117.165 118.700 -0.099 0.000 2.120 23 N HA -0.274 4.465 4.740 -0.002 0.000 0.188 23 N C 1.822 177.242 175.510 -0.150 0.000 1.024 23 N CA 1.398 54.370 53.050 -0.131 0.000 0.852 23 N CB -0.247 38.132 38.487 -0.179 0.000 1.003 23 N HN 0.293 nan 8.380 nan 0.000 0.424 24 Y N 1.717 121.826 120.300 -0.318 0.000 2.145 24 Y HA -0.076 4.474 4.550 -0.001 0.000 0.286 24 Y C 1.933 177.704 175.900 -0.216 0.000 1.145 24 Y CA 1.335 59.267 58.100 -0.279 0.000 1.148 24 Y CB -0.182 38.101 38.460 -0.295 0.000 0.981 24 Y HN -0.010 nan 8.280 nan 0.000 0.507 25 L N -1.318 119.874 121.223 -0.052 0.000 2.240 25 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 25 L C 2.414 179.218 176.870 -0.109 0.000 1.106 25 L CA 0.920 55.609 54.840 -0.251 0.000 0.793 25 L CB -0.553 41.110 42.059 -0.660 0.000 0.927 25 L HN 0.073 nan 8.230 nan 0.000 0.446 26 S N -0.295 115.375 115.700 -0.051 0.000 2.383 26 S HA -0.180 4.289 4.470 -0.002 0.000 0.229 26 S C 2.111 176.703 174.600 -0.014 0.000 1.030 26 S CA 1.672 59.877 58.200 0.007 0.000 1.002 26 S CB -0.148 63.045 63.200 -0.013 0.000 0.829 26 S HN 0.391 nan 8.310 nan 0.000 0.467 27 S N 1.569 117.215 115.700 -0.090 0.000 2.515 27 S HA 0.098 4.567 4.470 -0.002 0.000 0.231 27 S C 1.065 175.622 174.600 -0.070 0.000 0.987 27 S CA 0.377 58.514 58.200 -0.106 0.000 0.936 27 S CB -0.120 62.963 63.200 -0.196 0.000 0.766 27 S HN 0.485 nan 8.310 nan 0.000 0.528 28 N N 0.387 119.071 118.700 -0.028 0.000 2.275 28 N HA 0.212 4.951 4.740 -0.002 0.000 0.236 28 N C 0.863 176.513 175.510 0.233 0.000 1.154 28 N CA 0.518 53.610 53.050 0.069 0.000 0.866 28 N CB 1.163 39.685 38.487 0.059 0.000 1.093 28 N HN 0.470 nan 8.380 nan 0.000 0.515 29 G N 0.360 109.274 108.800 0.190 0.000 2.176 29 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.232 29 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.232 29 G C -0.494 174.547 174.900 0.235 0.000 0.986 29 G CA -0.475 44.724 45.100 0.167 0.000 0.643 29 G HN 0.211 nan 8.290 nan 0.000 0.522 30 W N 2.087 123.385 121.300 -0.004 0.000 2.316 30 W HA 0.606 5.266 4.660 -0.001 0.000 0.321 30 W C 1.258 177.777 176.519 0.001 0.000 1.203 30 W CA 0.033 57.382 57.345 0.006 0.000 1.214 30 W CB 0.544 30.027 29.460 0.038 0.000 1.169 30 W HN 0.398 nan 8.180 nan 0.000 0.561 31 T N -0.846 113.819 114.554 0.184 0.000 2.860 31 T HA 0.100 4.449 4.350 -0.002 0.000 0.299 31 T C 1.161 175.965 174.700 0.173 0.000 1.045 31 T CA -0.488 61.686 62.100 0.124 0.000 1.071 31 T CB 1.201 70.091 68.868 0.037 0.000 0.985 31 T HN 0.593 nan 8.240 nan 0.000 0.537 32 K N 0.615 121.116 120.400 0.170 0.000 2.097 32 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 32 K C 2.293 179.065 176.600 0.286 0.000 1.049 32 K CA 1.487 57.907 56.287 0.222 0.000 0.933 32 K CB -0.153 32.476 32.500 0.216 0.000 0.717 32 K HN 0.658 nan 8.250 nan 0.000 0.442 33 Q N 0.077 120.002 119.800 0.208 0.000 2.050 33 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 33 Q C 2.023 178.026 176.000 0.006 0.000 0.980 33 Q CA 1.955 57.772 55.803 0.022 0.000 0.840 33 Q CB -0.291 28.376 28.738 -0.119 0.000 0.898 33 Q HN 0.423 nan 8.270 nan 0.000 0.424 34 A N 0.359 123.159 122.820 -0.034 0.000 1.902 34 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 34 A C 2.103 179.857 177.584 0.283 0.000 1.181 34 A CA 1.381 53.352 52.037 -0.110 0.000 0.623 34 A CB -0.746 18.116 19.000 -0.229 0.000 0.818 34 A HN 0.359 nan 8.150 nan 0.000 0.443 35 I N -0.642 120.128 120.570 0.332 0.000 2.226 35 I HA -0.318 3.851 4.170 -0.002 0.000 0.245 35 I C 2.427 178.632 176.117 0.147 0.000 1.100 35 I CA 1.177 62.631 61.300 0.258 0.000 1.374 35 I CB -0.444 37.645 38.000 0.148 0.000 1.057 35 I HN 0.370 nan 8.210 nan 0.000 0.413 36 C N 0.844 120.254 119.300 0.184 0.000 2.435 36 C HA -0.028 4.431 4.460 -0.002 0.000 0.279 36 C C 2.981 178.074 174.990 0.172 0.000 1.321 36 C CA 0.764 59.910 59.018 0.214 0.000 1.752 36 C CB -1.693 26.251 27.740 0.340 0.000 1.959 36 C HN 0.670 nan 8.230 nan 0.000 0.500 37 G N 0.338 109.228 108.800 0.150 0.000 2.446 37 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.217 37 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.217 37 G C 1.621 176.540 174.900 0.031 0.000 1.168 37 G CA 1.144 46.342 45.100 0.163 0.000 0.771 37 G HN 0.548 nan 8.290 nan 0.000 0.551 38 M N -0.160 119.380 119.600 -0.099 0.000 2.132 38 M HA 0.136 4.614 4.480 -0.002 0.000 0.263 38 M C 2.446 178.544 176.300 -0.336 0.000 1.065 38 M CA 1.100 56.037 55.300 -0.606 0.000 1.122 38 M CB -0.154 32.072 32.600 -0.623 0.000 1.365 38 M HN 0.192 nan 8.290 nan 0.000 0.411 39 L N -0.254 120.880 121.223 -0.149 0.000 2.079 39 L HA -0.150 4.188 4.340 -0.002 0.000 0.210 39 L C 2.565 179.454 176.870 0.030 0.000 1.081 39 L CA 1.335 56.093 54.840 -0.137 0.000 0.752 39 L CB -1.323 40.617 42.059 -0.200 0.000 0.896 39 L HN 0.523 nan 8.230 nan 0.000 0.433 40 G N -0.528 108.369 108.800 0.162 0.000 2.432 40 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.219 40 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.219 40 G C 1.421 176.384 174.900 0.105 0.000 1.135 40 G CA 0.634 45.863 45.100 0.216 0.000 0.767 40 G HN 0.367 nan 8.290 nan 0.000 0.550 41 N N 0.166 118.880 118.700 0.024 0.000 2.135 41 N HA -0.022 4.717 4.740 -0.002 0.000 0.186 41 N C 2.375 177.881 175.510 -0.007 0.000 1.027 41 N CA 0.990 54.058 53.050 0.030 0.000 0.849 41 N CB -0.210 38.328 38.487 0.084 0.000 1.002 41 N HN 0.290 nan 8.380 nan 0.000 0.425 42 M N 1.090 120.641 119.600 -0.081 0.000 2.213 42 M HA -0.202 4.277 4.480 -0.002 0.000 0.263 42 M C 2.351 178.624 176.300 -0.045 0.000 1.062 42 M CA 1.318 56.554 55.300 -0.105 0.000 1.105 42 M CB -0.255 32.236 32.600 -0.181 0.000 1.385 42 M HN 0.176 nan 8.290 nan 0.000 0.417 43 Q N 0.044 119.856 119.800 0.020 0.000 2.061 43 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 43 Q C 1.915 177.949 176.000 0.057 0.000 0.984 43 Q CA 2.132 57.989 55.803 0.090 0.000 0.846 43 Q CB 0.050 28.940 28.738 0.254 0.000 0.902 43 Q HN 0.399 nan 8.270 nan 0.000 0.421 44 S N 0.476 116.201 115.700 0.042 0.000 2.383 44 S HA -0.104 4.365 4.470 -0.002 0.000 0.227 44 S C 1.641 176.253 174.600 0.020 0.000 1.026 44 S CA 1.054 59.267 58.200 0.021 0.000 0.981 44 S CB -0.126 63.086 63.200 0.020 0.000 0.818 44 S HN 0.405 nan 8.310 nan 0.000 0.472 45 E N 1.310 121.516 120.200 0.010 0.000 2.072 45 E HA -0.046 4.303 4.350 -0.002 0.000 0.191 45 E C 1.721 178.334 176.600 0.022 0.000 0.985 45 E CA 1.468 57.868 56.400 0.000 0.000 0.801 45 E CB -0.152 29.521 29.700 -0.045 0.000 0.750 45 E HN 0.632 nan 8.360 nan 0.000 0.452 46 S N -1.557 114.151 115.700 0.013 0.000 2.998 46 S HA 0.009 4.478 4.470 -0.002 0.000 0.256 46 S C 0.473 175.109 174.600 0.060 0.000 0.970 46 S CA 0.499 58.711 58.200 0.020 0.000 1.238 46 S CB -0.119 63.019 63.200 -0.103 0.000 1.170 46 S HN 0.116 nan 8.310 nan 0.000 0.663 47 T N 1.964 116.570 114.554 0.085 0.000 3.852 47 T HA -0.264 4.085 4.350 -0.002 0.000 0.361 47 T C 0.523 175.223 174.700 -0.001 0.000 0.759 47 T CA 0.786 62.932 62.100 0.076 0.000 1.899 47 T CB -3.057 65.896 68.868 0.142 0.000 1.822 47 T HN 1.507 nan 8.240 nan 0.000 0.778 48 I N -2.509 118.028 120.570 -0.054 0.000 6.532 48 I HA -0.235 3.933 4.170 -0.002 0.000 0.126 48 I C 0.301 176.350 176.117 -0.112 0.000 1.811 48 I CA 0.898 62.123 61.300 -0.124 0.000 2.115 48 I CB -1.931 35.951 38.000 -0.197 0.000 3.474 48 I HN 0.654 nan 8.210 nan 0.000 0.192 49 N N 2.359 120.993 118.700 -0.109 0.000 2.479 49 N HA 0.364 5.103 4.740 -0.002 0.000 0.261 49 N C -1.592 173.804 175.510 -0.191 0.000 0.979 49 N CA -2.275 50.707 53.050 -0.113 0.000 0.930 49 N CB 1.816 40.251 38.487 -0.086 0.000 1.172 49 N HN -0.161 nan 8.380 nan 0.000 0.499 50 P HA 0.056 nan 4.420 nan 0.000 0.225 50 P C 0.900 177.990 177.300 -0.351 0.000 1.148 50 P CA 0.719 63.674 63.100 -0.242 0.000 0.779 50 P CB 0.249 31.864 31.700 -0.142 0.000 0.780 51 G N -1.161 107.511 108.800 -0.214 0.000 3.042 51 G HA2 0.085 4.044 3.960 -0.002 0.000 0.212 51 G HA3 0.085 4.044 3.960 -0.002 0.000 0.212 51 G C 0.117 174.948 174.900 -0.115 0.000 1.166 51 G CA -0.111 44.944 45.100 -0.076 0.000 0.767 51 G HN 0.247 nan 8.290 nan 0.000 0.546 52 L N 0.770 121.782 121.223 -0.350 0.000 2.276 52 L HA 0.590 4.928 4.340 -0.002 0.000 0.286 52 L C -0.761 176.006 176.870 -0.173 0.000 1.061 52 L CA -1.115 53.620 54.840 -0.174 0.000 0.807 52 L CB 0.869 42.823 42.059 -0.175 0.000 1.177 52 L HN 0.126 nan 8.230 nan 0.000 0.429 53 W N 3.847 125.210 121.300 0.105 0.000 2.438 53 W HA 0.370 5.026 4.660 -0.008 0.000 0.324 53 W C 0.065 176.655 176.519 0.118 0.000 1.119 53 W CA -0.257 57.223 57.345 0.225 0.000 1.221 53 W CB 0.826 30.435 29.460 0.249 0.000 1.253 53 W HN 0.451 nan 8.180 nan 0.000 0.555 54 Q N 2.550 122.568 119.800 0.363 0.000 2.304 54 Q HA -0.131 4.208 4.340 -0.002 0.000 0.301 54 Q C 0.495 176.642 176.000 0.246 0.000 1.063 54 Q CA 1.272 57.228 55.803 0.255 0.000 0.947 54 Q CB -0.106 28.765 28.738 0.220 0.000 1.201 54 Q HN 0.761 nan 8.270 nan 0.000 0.389 55 N N 2.492 121.323 118.700 0.217 0.000 2.778 55 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 55 N C -0.454 175.157 175.510 0.168 0.000 1.069 55 N CA 0.534 53.697 53.050 0.188 0.000 0.831 55 N CB -1.138 37.431 38.487 0.137 0.000 1.142 55 N HN 0.735 nan 8.380 nan 0.000 0.573 56 L N -1.914 119.408 121.223 0.164 0.000 4.001 56 L HA -0.237 4.102 4.340 -0.002 0.000 0.413 56 L C -0.099 176.827 176.870 0.093 0.000 1.185 56 L CA 0.763 55.668 54.840 0.109 0.000 0.963 56 L CB -1.274 40.799 42.059 0.025 0.000 1.976 56 L HN 0.319 nan 8.230 nan 0.000 0.939 57 D N 1.803 122.279 120.400 0.126 0.000 2.522 57 D HA 0.146 4.785 4.640 -0.002 0.000 0.218 57 D C 0.585 176.751 176.300 -0.223 0.000 1.149 57 D CA -0.064 53.938 54.000 0.004 0.000 0.981 57 D CB 0.379 41.212 40.800 0.056 0.000 1.041 57 D HN 0.320 nan 8.370 nan 0.000 0.518 58 E N 1.163 121.102 120.200 -0.435 0.000 2.417 58 E HA 0.264 4.613 4.350 -0.002 0.000 0.261 58 E C 1.068 176.987 176.600 -1.134 0.000 1.000 58 E CA 0.644 56.372 56.400 -1.119 0.000 0.919 58 E CB 0.221 29.597 29.700 -0.540 0.000 0.955 58 E HN 0.627 nan 8.360 nan 0.000 0.455 59 G N 4.095 111.703 108.800 -1.986 0.000 2.175 59 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.244 59 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.244 59 G C 0.146 174.707 174.900 -0.564 0.000 0.982 59 G CA 0.154 44.648 45.100 -1.010 0.000 0.641 59 G HN 0.611 nan 8.290 nan 0.000 0.527 60 N N 1.523 119.936 118.700 -0.478 0.000 2.521 60 N HA 0.369 5.107 4.740 -0.002 0.000 0.236 60 N C 1.596 177.260 175.510 0.257 0.000 1.067 60 N CA 0.637 53.662 53.050 -0.042 0.000 0.939 60 N CB 0.706 39.202 38.487 0.016 0.000 1.201 60 N HN 0.387 nan 8.380 nan 0.000 0.511 61 T N -1.010 113.671 114.554 0.211 0.000 3.148 61 T HA -0.064 4.285 4.350 -0.002 0.000 0.253 61 T C 1.530 176.339 174.700 0.182 0.000 1.134 61 T CA 0.682 62.946 62.100 0.274 0.000 1.051 61 T CB -0.247 68.698 68.868 0.129 0.000 0.959 61 T HN 0.332 nan 8.240 nan 0.000 0.525 62 S N 0.311 116.101 115.700 0.150 0.000 2.527 62 S HA 0.300 4.769 4.470 -0.002 0.000 0.222 62 S C 0.699 175.387 174.600 0.146 0.000 0.985 62 S CA -0.470 57.801 58.200 0.119 0.000 0.921 62 S CB -0.436 62.813 63.200 0.082 0.000 0.772 62 S HN 0.530 nan 8.310 nan 0.000 0.529 63 L N 0.315 121.662 121.223 0.206 0.000 2.491 63 L HA 0.657 4.996 4.340 -0.002 0.000 0.264 63 L C 1.084 178.111 176.870 0.261 0.000 1.053 63 L CA -1.013 53.956 54.840 0.214 0.000 0.858 63 L CB 0.321 42.517 42.059 0.228 0.000 1.519 63 L HN 0.257 nan 8.230 nan 0.000 0.508 64 G N -0.387 108.556 108.800 0.237 0.000 2.483 64 G HA2 0.358 4.317 3.960 -0.002 0.000 0.248 64 G HA3 0.358 4.317 3.960 -0.002 0.000 0.248 64 G C -1.438 173.626 174.900 0.272 0.000 1.248 64 G CA 0.104 45.337 45.100 0.222 0.000 0.838 64 G HN 0.356 nan 8.290 nan 0.000 0.566 65 F N 0.879 120.856 119.950 0.045 0.000 2.601 65 F HA 0.615 5.144 4.527 0.003 0.000 0.309 65 F C 0.454 176.263 175.800 0.015 0.000 1.089 65 F CA 0.721 58.635 58.000 -0.143 0.000 0.940 65 F CB 1.739 40.463 39.000 -0.460 0.000 1.273 65 F HN 1.361 nan 8.300 nan 0.000 0.450 66 G N 3.964 112.043 108.800 -1.202 0.000 2.725 66 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.220 66 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.220 66 G C 0.371 175.036 174.900 -0.391 0.000 1.357 66 G CA -0.311 44.279 45.100 -0.849 0.000 0.866 66 G HN 1.015 nan 8.290 nan 0.000 0.548 67 L N -0.175 120.882 121.223 -0.276 0.000 2.043 67 L HA -0.114 4.224 4.340 -0.002 0.000 0.212 67 L C 2.838 179.508 176.870 -0.334 0.000 1.075 67 L CA 2.444 57.118 54.840 -0.276 0.000 0.752 67 L CB -0.636 41.292 42.059 -0.218 0.000 0.891 67 L HN 1.023 nan 8.230 nan 0.000 0.432 68 V N -4.973 114.596 119.914 -0.575 0.000 3.483 68 V HA 0.193 4.312 4.120 -0.002 0.000 0.301 68 V C 0.466 176.319 176.094 -0.402 0.000 1.389 68 V CA -0.475 61.523 62.300 -0.502 0.000 1.101 68 V CB 0.184 31.639 31.823 -0.613 0.000 0.971 68 V HN 0.471 nan 8.190 nan 0.000 0.434 69 Q N 0.094 119.701 119.800 -0.322 0.000 2.454 69 Q HA -0.189 4.150 4.340 -0.002 0.000 0.341 69 Q C -0.526 175.451 176.000 -0.038 0.000 1.437 69 Q CA 0.855 56.595 55.803 -0.105 0.000 0.935 69 Q CB -1.437 27.278 28.738 -0.038 0.000 1.164 69 Q HN 0.864 nan 8.270 nan 0.000 0.373 70 W N 0.948 122.278 121.300 0.050 0.000 2.443 70 W HA 0.039 4.700 4.660 0.000 0.000 0.335 70 W C 0.488 177.063 176.519 0.094 0.000 1.382 70 W CA 0.620 58.014 57.345 0.083 0.000 1.305 70 W CB 0.309 29.845 29.460 0.126 0.000 1.283 70 W HN 0.082 nan 8.180 nan 0.000 0.567 71 T N 5.706 120.401 114.554 0.234 0.000 2.890 71 T HA 0.242 4.591 4.350 -0.002 0.000 0.295 71 T C -2.009 172.772 174.700 0.134 0.000 0.993 71 T CA -1.102 61.099 62.100 0.168 0.000 0.979 71 T CB 2.041 70.973 68.868 0.107 0.000 0.967 71 T HN 0.114 nan 8.240 nan 0.000 0.441 72 P HA 0.301 nan 4.420 nan 0.000 0.271 72 P C 0.872 178.288 177.300 0.194 0.000 1.218 72 P CA -0.424 62.765 63.100 0.148 0.000 0.780 72 P CB 0.815 32.579 31.700 0.107 0.000 0.901 73 A N 3.125 126.078 122.820 0.221 0.000 1.997 73 A HA -0.234 4.084 4.320 -0.002 0.000 0.221 73 A C 2.236 179.892 177.584 0.120 0.000 1.172 73 A CA 2.418 54.593 52.037 0.230 0.000 0.645 73 A CB -1.637 17.465 19.000 0.169 0.000 0.813 73 A HN 0.699 nan 8.150 nan 0.000 0.454 74 S N 0.210 115.951 115.700 0.067 0.000 2.419 74 S HA -0.268 4.201 4.470 -0.002 0.000 0.235 74 S C 1.560 176.162 174.600 0.003 0.000 1.019 74 S CA 1.508 59.704 58.200 -0.006 0.000 0.982 74 S CB -1.082 62.120 63.200 0.004 0.000 0.789 74 S HN 0.751 nan 8.310 nan 0.000 0.490 75 N N 0.137 118.880 118.700 0.071 0.000 2.137 75 N HA -0.180 4.559 4.740 -0.002 0.000 0.190 75 N C 1.627 177.135 175.510 -0.003 0.000 1.017 75 N CA 1.809 54.900 53.050 0.069 0.000 0.859 75 N CB -0.250 38.329 38.487 0.153 0.000 1.002 75 N HN 0.721 nan 8.380 nan 0.000 0.428 76 Y N 0.823 121.018 120.300 -0.175 0.000 2.343 76 Y HA 0.182 4.732 4.550 -0.001 0.000 0.294 76 Y C 1.982 177.786 175.900 -0.159 0.000 1.122 76 Y CA 0.460 58.335 58.100 -0.375 0.000 1.173 76 Y CB 0.000 37.997 38.460 -0.771 0.000 1.077 76 Y HN -0.089 nan 8.280 nan 0.000 0.542 77 I N 1.092 121.406 120.570 -0.427 0.000 2.226 77 I HA -0.336 3.832 4.170 -0.002 0.000 0.245 77 I C 1.788 177.660 176.117 -0.409 0.000 1.100 77 I CA 1.867 62.822 61.300 -0.575 0.000 1.374 77 I CB -0.634 37.032 38.000 -0.558 0.000 1.057 77 I HN 0.377 nan 8.210 nan 0.000 0.413 78 N N -0.036 118.514 118.700 -0.251 0.000 2.094 78 N HA -0.286 4.453 4.740 -0.002 0.000 0.191 78 N C 1.728 177.125 175.510 -0.188 0.000 1.023 78 N CA 1.698 54.642 53.050 -0.175 0.000 0.857 78 N CB -0.288 38.143 38.487 -0.093 0.000 1.013 78 N HN 0.420 nan 8.380 nan 0.000 0.426 79 W N 1.891 122.950 121.300 -0.402 0.000 2.355 79 W HA -0.088 4.572 4.660 0.000 0.000 0.309 79 W C 2.471 178.728 176.519 -0.437 0.000 1.206 79 W CA 1.757 58.833 57.345 -0.448 0.000 1.284 79 W CB -0.405 28.707 29.460 -0.579 0.000 1.145 79 W HN 0.012 nan 8.180 nan 0.000 0.502 80 A N 0.882 123.422 122.820 -0.466 0.000 1.883 80 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 80 A C 1.910 179.221 177.584 -0.453 0.000 1.186 80 A CA 2.108 53.803 52.037 -0.571 0.000 0.624 80 A CB -1.207 17.515 19.000 -0.464 0.000 0.822 80 A HN 0.447 nan 8.150 nan 0.000 0.444 81 N N 0.468 118.966 118.700 -0.336 0.000 2.069 81 N HA -0.117 4.621 4.740 -0.002 0.000 0.191 81 N C 1.941 177.298 175.510 -0.257 0.000 1.031 81 N CA 1.784 54.691 53.050 -0.238 0.000 0.852 81 N CB -0.586 37.785 38.487 -0.193 0.000 1.018 81 N HN 0.459 nan 8.380 nan 0.000 0.423 82 S N 0.749 116.267 115.700 -0.303 0.000 2.423 82 S HA -0.038 4.431 4.470 -0.002 0.000 0.231 82 S C 1.540 175.933 174.600 -0.344 0.000 1.014 82 S CA 0.781 58.815 58.200 -0.277 0.000 0.965 82 S CB -0.001 63.054 63.200 -0.242 0.000 0.785 82 S HN 0.341 nan 8.310 nan 0.000 0.495 83 Q N 0.024 119.501 119.800 -0.538 0.000 2.403 83 Q HA 0.201 4.540 4.340 -0.002 0.000 0.203 83 Q C 1.272 177.060 176.000 -0.352 0.000 0.932 83 Q CA 0.455 55.928 55.803 -0.549 0.000 0.945 83 Q CB 0.074 28.202 28.738 -1.017 0.000 1.045 83 Q HN 0.621 nan 8.270 nan 0.000 0.511 84 G N 1.331 109.962 108.800 -0.282 0.000 2.198 84 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 84 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 84 G C -0.088 174.717 174.900 -0.158 0.000 1.025 84 G CA 0.205 45.198 45.100 -0.178 0.000 0.769 84 G HN 0.265 nan 8.290 nan 0.000 0.507 85 L N 0.796 121.896 121.223 -0.206 0.000 2.331 85 L HA 0.525 4.863 4.340 -0.002 0.000 0.275 85 L C -1.671 175.150 176.870 -0.082 0.000 1.022 85 L CA -2.509 52.252 54.840 -0.133 0.000 0.812 85 L CB 1.731 43.697 42.059 -0.156 0.000 1.257 85 L HN -0.080 nan 8.230 nan 0.000 0.435 86 P HA -0.006 nan 4.420 nan 0.000 0.271 86 P C -0.215 177.087 177.300 0.002 0.000 1.226 86 P CA -0.142 62.940 63.100 -0.030 0.000 0.765 86 P CB 0.401 32.071 31.700 -0.051 0.000 0.835 87 Y N 2.922 123.203 120.300 -0.031 0.000 2.263 87 Y HA 0.037 4.580 4.550 -0.012 0.000 0.292 87 Y C 1.061 177.125 175.900 0.272 0.000 1.130 87 Y CA 0.733 58.847 58.100 0.023 0.000 1.179 87 Y CB -0.253 38.091 38.460 -0.192 0.000 0.998 87 Y HN 0.131 nan 8.280 nan 0.000 0.532 88 K N 2.600 122.606 120.400 -0.656 0.000 2.222 88 K HA 0.118 4.437 4.320 -0.002 0.000 0.243 88 K C -1.096 175.451 176.600 -0.088 0.000 1.160 88 K CA -0.117 55.998 56.287 -0.285 0.000 1.090 88 K CB -0.517 31.680 32.500 -0.504 0.000 1.694 88 K HN 0.458 nan 8.250 nan 0.000 0.361 89 N N 4.087 122.803 118.700 0.025 0.000 2.521 89 N HA -0.004 4.735 4.740 -0.002 0.000 0.269 89 N C 0.259 175.761 175.510 -0.014 0.000 1.079 89 N CA -0.305 52.736 53.050 -0.015 0.000 0.980 89 N CB 1.307 39.788 38.487 -0.009 0.000 1.667 89 N HN 0.323 nan 8.380 nan 0.000 0.498 90 M N 2.933 122.472 119.600 -0.101 0.000 2.073 90 M HA -0.107 4.372 4.480 -0.002 0.000 0.258 90 M C 0.745 176.967 176.300 -0.130 0.000 1.070 90 M CA 2.146 57.352 55.300 -0.155 0.000 1.103 90 M CB -0.415 31.990 32.600 -0.324 0.000 1.321 90 M HN 0.561 nan 8.290 nan 0.000 0.405 91 D N -0.533 119.802 120.400 -0.107 0.000 2.144 91 D HA -0.098 4.541 4.640 -0.002 0.000 0.199 91 D C 2.065 178.370 176.300 0.009 0.000 0.984 91 D CA 1.593 55.524 54.000 -0.115 0.000 0.834 91 D CB -0.343 40.479 40.800 0.036 0.000 0.955 91 D HN 0.406 nan 8.370 nan 0.000 0.465 92 S N 0.472 116.230 115.700 0.097 0.000 2.382 92 S HA -0.134 4.335 4.470 -0.002 0.000 0.228 92 S C 1.771 176.561 174.600 0.317 0.000 1.027 92 S CA 0.889 59.236 58.200 0.246 0.000 0.991 92 S CB -0.114 63.247 63.200 0.269 0.000 0.823 92 S HN 0.390 nan 8.310 nan 0.000 0.469 93 E N 0.897 121.188 120.200 0.153 0.000 2.107 93 E HA 0.006 4.355 4.350 -0.002 0.000 0.191 93 E C 1.966 178.643 176.600 0.128 0.000 0.982 93 E CA 0.616 57.028 56.400 0.020 0.000 0.809 93 E CB -0.227 29.477 29.700 0.008 0.000 0.756 93 E HN 0.413 nan 8.360 nan 0.000 0.459 94 L N 1.010 122.236 121.223 0.006 0.000 2.083 94 L HA -0.183 4.155 4.340 -0.002 0.000 0.209 94 L C 2.309 179.244 176.870 0.107 0.000 1.083 94 L CA 1.221 56.023 54.840 -0.062 0.000 0.752 94 L CB -0.323 41.455 42.059 -0.469 0.000 0.899 94 L HN 0.028 nan 8.230 nan 0.000 0.433 95 K N -0.162 120.348 120.400 0.183 0.000 2.097 95 K HA -0.226 4.093 4.320 -0.002 0.000 0.206 95 K C 2.224 179.004 176.600 0.301 0.000 1.049 95 K CA 1.231 57.727 56.287 0.348 0.000 0.933 95 K CB -0.149 32.623 32.500 0.453 0.000 0.717 95 K HN 0.029 nan 8.250 nan 0.000 0.442 96 R N 1.672 122.216 120.500 0.074 0.000 2.081 96 R HA -0.067 4.272 4.340 -0.002 0.000 0.235 96 R C 1.819 178.187 176.300 0.114 0.000 1.131 96 R CA 1.430 57.275 56.100 -0.425 0.000 0.960 96 R CB -0.496 29.464 30.300 -0.568 0.000 0.856 96 R HN 0.184 nan 8.270 nan 0.000 0.436 97 I N -0.176 120.597 120.570 0.338 0.000 2.315 97 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 97 I C 2.107 178.476 176.117 0.420 0.000 1.117 97 I CA 1.218 62.818 61.300 0.500 0.000 1.404 97 I CB -0.233 38.026 38.000 0.432 0.000 1.071 97 I HN 0.150 nan 8.210 nan 0.000 0.419 98 I N -0.399 120.377 120.570 0.343 0.000 2.226 98 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 98 I C 2.454 178.739 176.117 0.280 0.000 1.100 98 I CA 1.577 63.068 61.300 0.318 0.000 1.374 98 I CB -0.352 37.836 38.000 0.312 0.000 1.057 98 I HN 0.398 nan 8.210 nan 0.000 0.413 99 W N 2.197 123.562 121.300 0.109 0.000 2.338 99 W HA -0.230 4.432 4.660 0.003 0.000 0.304 99 W C 2.332 178.880 176.519 0.047 0.000 1.212 99 W CA 1.713 59.104 57.345 0.077 0.000 1.264 99 W CB -0.019 29.447 29.460 0.010 0.000 1.142 99 W HN 0.070 nan 8.180 nan 0.000 0.512 100 E N -0.358 120.094 120.200 0.420 0.000 2.072 100 E HA -0.235 4.113 4.350 -0.002 0.000 0.191 100 E C 2.111 178.757 176.600 0.076 0.000 0.985 100 E CA 1.886 58.497 56.400 0.351 0.000 0.801 100 E CB -0.546 29.553 29.700 0.664 0.000 0.750 100 E HN 0.137 nan 8.360 nan 0.000 0.452 101 V N 2.183 121.990 119.914 -0.179 0.000 2.255 101 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 101 V C 1.947 177.878 176.094 -0.272 0.000 1.051 101 V CA 1.785 63.752 62.300 -0.555 0.000 1.018 101 V CB -0.520 30.917 31.823 -0.643 0.000 0.641 101 V HN 0.327 nan 8.190 nan 0.000 0.445 102 N N 0.582 119.169 118.700 -0.189 0.000 2.223 102 N HA -0.116 4.623 4.740 -0.002 0.000 0.185 102 N C 1.190 176.549 175.510 -0.251 0.000 1.016 102 N CA 1.540 54.480 53.050 -0.184 0.000 0.863 102 N CB -0.249 38.163 38.487 -0.125 0.000 0.983 102 N HN 0.630 nan 8.380 nan 0.000 0.429 103 N N 0.520 118.993 118.700 -0.378 0.000 2.214 103 N HA 0.032 4.771 4.740 -0.002 0.000 0.214 103 N C -0.547 174.821 175.510 -0.236 0.000 1.132 103 N CA -0.185 52.606 53.050 -0.432 0.000 0.856 103 N CB 0.299 38.221 38.487 -0.941 0.000 1.020 103 N HN -0.015 nan 8.380 nan 0.000 0.509 104 N N 0.880 119.511 118.700 -0.115 0.000 2.705 104 N HA -0.229 4.510 4.740 -0.002 0.000 0.255 104 N C -1.042 174.518 175.510 0.083 0.000 1.008 104 N CA 0.612 53.679 53.050 0.027 0.000 0.742 104 N CB -0.973 37.525 38.487 0.018 0.000 0.906 104 N HN 0.420 nan 8.380 nan 0.000 0.541 105 A N 0.080 122.972 122.820 0.120 0.000 2.281 105 A HA 0.692 5.011 4.320 -0.002 0.000 0.329 105 A C 1.146 178.887 177.584 0.260 0.000 1.122 105 A CA 0.838 52.987 52.037 0.188 0.000 0.850 105 A CB 0.960 20.125 19.000 0.275 0.000 1.207 105 A HN 0.603 nan 8.150 nan 0.000 0.495 106 Q N -0.866 119.011 119.800 0.129 0.000 3.458 106 Q HA -0.173 4.166 4.340 -0.002 0.000 0.210 106 Q C 0.080 175.983 176.000 -0.162 0.000 2.737 106 Q CA 2.319 58.066 55.803 -0.093 0.000 0.294 106 Q CB -1.429 27.142 28.738 -0.278 0.000 0.233 106 Q HN 0.872 nan 8.270 nan 0.000 0.500 107 W N 2.359 123.526 121.300 -0.221 0.000 2.253 107 W HA 0.489 5.147 4.660 -0.003 0.000 0.322 107 W C -0.323 176.094 176.519 -0.169 0.000 1.342 107 W CA 0.173 57.346 57.345 -0.287 0.000 1.218 107 W CB 0.004 29.329 29.460 -0.225 0.000 1.205 107 W HN 0.328 nan 8.180 nan 0.000 0.551 108 I N 6.121 126.450 120.570 -0.401 0.000 2.433 108 I HA 0.025 4.194 4.170 -0.002 0.000 0.292 108 I C 0.289 176.206 176.117 -0.333 0.000 1.001 108 I CA -0.797 60.365 61.300 -0.229 0.000 1.119 108 I CB 1.579 39.447 38.000 -0.220 0.000 1.289 108 I HN 0.305 nan 8.210 nan 0.000 0.438 109 N N 7.118 125.802 118.700 -0.027 0.000 2.605 109 N HA 0.208 4.947 4.740 -0.002 0.000 0.258 109 N C 0.205 175.698 175.510 -0.028 0.000 1.156 109 N CA 0.198 53.286 53.050 0.065 0.000 1.008 109 N CB 0.390 39.002 38.487 0.208 0.000 1.354 109 N HN 0.613 nan 8.380 nan 0.000 0.509 110 L N 1.666 122.815 121.223 -0.123 0.000 2.616 110 L HA 0.281 4.620 4.340 -0.002 0.000 0.229 110 L C 1.142 177.979 176.870 -0.054 0.000 1.110 110 L CA 0.105 54.884 54.840 -0.101 0.000 0.884 110 L CB 0.260 42.224 42.059 -0.158 0.000 1.115 110 L HN 0.183 nan 8.230 nan 0.000 0.481 111 R N -0.074 120.416 120.500 -0.016 0.000 2.629 111 R HA 0.114 4.453 4.340 -0.002 0.000 0.408 111 R C -0.358 175.985 176.300 0.071 0.000 1.057 111 R CA -0.070 56.044 56.100 0.022 0.000 1.119 111 R CB -0.032 30.282 30.300 0.023 0.000 1.403 111 R HN 0.020 nan 8.270 nan 0.000 0.576 112 D N 1.198 121.644 120.400 0.076 0.000 2.708 112 D HA -0.219 4.420 4.640 -0.002 0.000 0.236 112 D C -0.717 175.659 176.300 0.126 0.000 1.146 112 D CA 0.981 55.033 54.000 0.087 0.000 0.662 112 D CB -0.670 40.163 40.800 0.056 0.000 1.059 112 D HN 0.346 nan 8.370 nan 0.000 0.428 113 M N 0.823 120.548 119.600 0.208 0.000 2.271 113 M HA 0.309 4.788 4.480 -0.002 0.000 0.285 113 M C -0.313 176.214 176.300 0.379 0.000 1.059 113 M CA -0.476 54.979 55.300 0.259 0.000 0.940 113 M CB 1.615 34.406 32.600 0.318 0.000 1.636 113 M HN 0.118 nan 8.290 nan 0.000 0.460 114 T N 1.103 115.748 114.554 0.151 0.000 2.849 114 T HA 0.270 4.618 4.350 -0.002 0.000 0.284 114 T C 0.765 175.152 174.700 -0.521 0.000 1.004 114 T CA -0.541 61.531 62.100 -0.046 0.000 1.021 114 T CB 0.692 69.526 68.868 -0.057 0.000 1.013 114 T HN 0.585 nan 8.240 nan 0.000 0.527 115 F N 1.370 120.492 119.950 -1.379 0.000 2.161 115 F HA 0.030 4.555 4.527 -0.003 0.000 0.300 115 F C 2.228 177.614 175.800 -0.689 0.000 1.089 115 F CA 1.135 58.229 58.000 -1.510 0.000 1.282 115 F CB -0.726 37.648 39.000 -1.042 0.000 1.010 115 F HN 0.659 nan 8.300 nan 0.000 0.485 116 K N -0.103 120.131 120.400 -0.276 0.000 2.097 116 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 116 K C 1.952 178.436 176.600 -0.193 0.000 1.050 116 K CA 1.539 57.677 56.287 -0.248 0.000 0.938 116 K CB -0.188 32.202 32.500 -0.182 0.000 0.718 116 K HN 0.319 nan 8.250 nan 0.000 0.442 117 E N -0.073 120.045 120.200 -0.135 0.000 2.051 117 E HA -0.232 4.116 4.350 -0.002 0.000 0.192 117 E C 1.827 178.375 176.600 -0.086 0.000 0.991 117 E CA 1.247 57.597 56.400 -0.083 0.000 0.799 117 E CB -0.195 29.493 29.700 -0.019 0.000 0.748 117 E HN 0.309 nan 8.360 nan 0.000 0.449 118 Y N 1.960 122.149 120.300 -0.186 0.000 2.081 118 Y HA -0.260 4.289 4.550 -0.002 0.000 0.280 118 Y C 2.206 177.992 175.900 -0.190 0.000 1.163 118 Y CA 2.145 60.172 58.100 -0.121 0.000 1.135 118 Y CB -0.265 38.107 38.460 -0.148 0.000 0.970 118 Y HN 0.091 nan 8.280 nan 0.000 0.498 119 I N -2.087 118.297 120.570 -0.311 0.000 2.916 119 I HA -0.103 4.066 4.170 -0.002 0.000 0.267 119 I C 1.302 177.193 176.117 -0.377 0.000 1.263 119 I CA 1.296 62.220 61.300 -0.625 0.000 1.471 119 I CB -0.249 36.934 38.000 -1.363 0.000 1.089 119 I HN -0.014 nan 8.210 nan 0.000 0.468 120 K N 1.079 121.317 120.400 -0.270 0.000 2.358 120 K HA 0.299 4.618 4.320 -0.002 0.000 0.197 120 K C 0.651 177.169 176.600 -0.137 0.000 1.025 120 K CA 0.063 56.254 56.287 -0.161 0.000 1.104 120 K CB 0.233 32.656 32.500 -0.127 0.000 0.855 120 K HN 0.296 nan 8.250 nan 0.000 0.531 121 S N 1.373 116.956 115.700 -0.195 0.000 2.564 121 S HA 0.089 4.558 4.470 -0.002 0.000 0.278 121 S C 0.860 175.382 174.600 -0.129 0.000 1.333 121 S CA -0.085 58.019 58.200 -0.161 0.000 1.048 121 S CB 0.554 63.628 63.200 -0.210 0.000 0.900 121 S HN 0.399 nan 8.310 nan 0.000 0.505 122 T N 1.609 116.113 114.554 -0.083 0.000 3.215 122 T HA 0.349 4.698 4.350 -0.002 0.000 0.271 122 T C 0.261 174.916 174.700 -0.074 0.000 1.012 122 T CA -0.555 61.506 62.100 -0.065 0.000 0.899 122 T CB -0.175 68.675 68.868 -0.030 0.000 1.089 122 T HN 0.514 nan 8.240 nan 0.000 0.552 123 K N 2.425 122.778 120.400 -0.079 0.000 2.234 123 K HA 0.255 4.574 4.320 -0.002 0.000 0.251 123 K C 0.880 177.416 176.600 -0.105 0.000 1.011 123 K CA 0.055 56.301 56.287 -0.067 0.000 0.889 123 K CB 0.199 32.677 32.500 -0.038 0.000 1.011 123 K HN 0.495 nan 8.250 nan 0.000 0.505 124 T N -1.329 113.168 114.554 -0.095 0.000 2.900 124 T HA 0.061 4.410 4.350 -0.002 0.000 0.307 124 T C -1.977 172.638 174.700 -0.142 0.000 1.065 124 T CA -1.506 60.504 62.100 -0.150 0.000 1.105 124 T CB 0.813 69.619 68.868 -0.103 0.000 0.979 124 T HN 0.244 nan 8.240 nan 0.000 0.544 125 P HA -0.120 nan 4.420 nan 0.000 0.216 125 P C 1.736 179.037 177.300 0.001 0.000 1.153 125 P CA 1.000 64.038 63.100 -0.103 0.000 0.858 125 P CB 0.027 31.645 31.700 -0.136 0.000 0.789 126 R N 0.413 120.908 120.500 -0.009 0.000 2.080 126 R HA -0.197 4.142 4.340 -0.002 0.000 0.236 126 R C 2.058 178.386 176.300 0.047 0.000 1.137 126 R CA 1.957 58.073 56.100 0.026 0.000 0.943 126 R CB -0.482 29.825 30.300 0.012 0.000 0.846 126 R HN 0.211 nan 8.270 nan 0.000 0.431 127 E N 0.349 120.568 120.200 0.032 0.000 2.051 127 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 127 E C 2.157 178.828 176.600 0.118 0.000 0.991 127 E CA 1.463 57.897 56.400 0.056 0.000 0.799 127 E CB -0.142 29.578 29.700 0.033 0.000 0.748 127 E HN 0.365 nan 8.360 nan 0.000 0.449 128 L N 0.698 121.997 121.223 0.127 0.000 2.093 128 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 128 L C 2.644 179.752 176.870 0.397 0.000 1.085 128 L CA 0.805 55.815 54.840 0.285 0.000 0.755 128 L CB -0.562 41.563 42.059 0.110 0.000 0.904 128 L HN 0.157 nan 8.230 nan 0.000 0.435 129 A N -0.051 122.913 122.820 0.240 0.000 1.892 129 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 129 A C 2.248 179.950 177.584 0.195 0.000 1.188 129 A CA 1.960 54.122 52.037 0.209 0.000 0.631 129 A CB -0.401 18.679 19.000 0.134 0.000 0.822 129 A HN 0.300 nan 8.150 nan 0.000 0.447 130 M N -0.695 118.991 119.600 0.143 0.000 2.254 130 M HA 0.071 4.550 4.480 -0.002 0.000 0.265 130 M C 2.070 178.416 176.300 0.076 0.000 1.066 130 M CA 0.812 56.166 55.300 0.090 0.000 1.123 130 M CB -1.302 31.333 32.600 0.058 0.000 1.388 130 M HN 0.422 nan 8.290 nan 0.000 0.425 131 I N -0.975 119.680 120.570 0.141 0.000 2.202 131 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 131 I C 2.343 178.441 176.117 -0.030 0.000 1.091 131 I CA 1.211 62.578 61.300 0.110 0.000 1.368 131 I CB -0.485 37.693 38.000 0.298 0.000 1.058 131 I HN 0.078 nan 8.210 nan 0.000 0.410 132 F N 1.166 121.078 119.950 -0.063 0.000 2.134 132 F HA -0.257 4.268 4.527 -0.003 0.000 0.299 132 F C 2.251 177.910 175.800 -0.236 0.000 1.097 132 F CA 1.437 59.276 58.000 -0.268 0.000 1.264 132 F CB -0.187 38.695 39.000 -0.196 0.000 1.001 132 F HN -0.039 nan 8.300 nan 0.000 0.479 133 L N 0.871 122.130 121.223 0.059 0.000 1.990 133 L HA -0.171 4.168 4.340 -0.002 0.000 0.213 133 L C 2.352 179.115 176.870 -0.178 0.000 1.072 133 L CA 2.404 57.230 54.840 -0.023 0.000 0.755 133 L CB -1.392 40.682 42.059 0.025 0.000 0.889 133 L HN 0.130 nan 8.230 nan 0.000 0.432 134 A N -2.052 120.643 122.820 -0.209 0.000 1.968 134 A HA -0.061 4.257 4.320 -0.002 0.000 0.217 134 A C 2.280 179.606 177.584 -0.429 0.000 1.169 134 A CA 1.650 53.533 52.037 -0.255 0.000 0.638 134 A CB -0.534 18.354 19.000 -0.187 0.000 0.812 134 A HN 0.555 nan 8.150 nan 0.000 0.446 135 S N -2.736 112.539 115.700 -0.708 0.000 2.475 135 S HA 0.110 4.579 4.470 -0.002 0.000 0.224 135 S C 1.644 175.537 174.600 -1.178 0.000 1.042 135 S CA 0.816 58.320 58.200 -1.159 0.000 0.935 135 S CB -0.276 61.667 63.200 -2.096 0.000 0.801 135 S HN 0.688 nan 8.310 nan 0.000 0.509 136 Y N 1.708 121.261 120.300 -1.246 0.000 2.472 136 Y HA 0.271 4.819 4.550 -0.003 0.000 0.288 136 Y C 2.116 177.628 175.900 -0.647 0.000 1.154 136 Y CA 0.667 58.136 58.100 -1.050 0.000 1.238 136 Y CB 0.060 37.500 38.460 -1.700 0.000 1.287 136 Y HN -0.019 nan 8.280 nan 0.000 0.524 137 E N 0.831 120.863 120.200 -0.280 0.000 2.033 137 E HA -0.042 4.306 4.350 -0.002 0.000 0.189 137 E C 0.170 176.676 176.600 -0.157 0.000 0.979 137 E CA 1.045 57.382 56.400 -0.105 0.000 0.802 137 E CB -0.172 29.525 29.700 -0.005 0.000 0.763 137 E HN 0.345 nan 8.360 nan 0.000 0.449 138 R N 1.277 121.673 120.500 -0.173 0.000 3.264 138 R HA -0.114 4.225 4.340 -0.002 0.000 0.251 138 R C -2.110 174.134 176.300 -0.092 0.000 0.971 138 R CA 0.248 56.259 56.100 -0.149 0.000 0.658 138 R CB -1.972 28.216 30.300 -0.186 0.000 1.095 138 R HN 0.290 nan 8.270 nan 0.000 0.443 139 P HA 0.137 nan 4.420 nan 0.000 0.274 139 P C 0.787 178.067 177.300 -0.033 0.000 1.246 139 P CA 0.262 63.340 63.100 -0.037 0.000 0.795 139 P CB 0.745 32.432 31.700 -0.021 0.000 1.006 140 A N 1.578 124.386 122.820 -0.020 0.000 1.892 140 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 140 A C 1.271 178.844 177.584 -0.019 0.000 1.188 140 A CA 1.745 53.772 52.037 -0.017 0.000 0.631 140 A CB -1.188 17.808 19.000 -0.007 0.000 0.822 140 A HN 0.722 nan 8.150 nan 0.000 0.447 141 N N 0.009 118.699 118.700 -0.016 0.000 2.420 141 N HA 0.255 4.993 4.740 -0.002 0.000 0.249 141 N C -1.910 173.588 175.510 -0.021 0.000 1.033 141 N CA -2.351 50.689 53.050 -0.016 0.000 0.944 141 N CB 1.366 39.847 38.487 -0.011 0.000 1.113 141 N HN 0.072 nan 8.380 nan 0.000 0.502 142 P HA 0.028 nan 4.420 nan 0.000 0.236 142 P C -0.795 176.492 177.300 -0.021 0.000 1.177 142 P CA 0.498 63.580 63.100 -0.030 0.000 0.773 142 P CB 0.144 31.822 31.700 -0.037 0.000 0.878 143 N N 1.142 119.832 118.700 -0.016 0.000 2.868 143 N HA 0.156 4.894 4.740 -0.002 0.000 0.252 143 N C -0.230 175.274 175.510 -0.009 0.000 1.130 143 N CA -0.090 52.953 53.050 -0.012 0.000 1.026 143 N CB 0.049 38.529 38.487 -0.012 0.000 1.335 143 N HN 0.126 nan 8.380 nan 0.000 0.516 144 Q N 1.294 121.091 119.800 -0.005 0.000 3.075 144 Q HA 0.153 4.491 4.340 -0.002 0.000 0.318 144 Q C -1.864 174.140 176.000 0.006 0.000 0.907 144 Q CA -1.547 54.256 55.803 -0.001 0.000 0.882 144 Q CB 1.386 30.125 28.738 0.002 0.000 1.386 144 Q HN 0.398 nan 8.270 nan 0.000 0.408 145 P HA -0.275 nan 4.420 nan 0.000 0.221 145 P C 1.193 178.498 177.300 0.009 0.000 1.145 145 P CA 1.294 64.399 63.100 0.007 0.000 0.795 145 P CB 0.230 31.931 31.700 0.002 0.000 0.775 146 E N 1.565 121.766 120.200 0.001 0.000 2.147 146 E HA -0.253 4.096 4.350 -0.002 0.000 0.199 146 E C 1.872 178.479 176.600 0.012 0.000 1.005 146 E CA 1.243 57.641 56.400 -0.004 0.000 0.810 146 E CB -0.698 28.993 29.700 -0.015 0.000 0.736 146 E HN 0.251 nan 8.360 nan 0.000 0.460 147 R N 0.298 120.814 120.500 0.027 0.000 2.096 147 R HA -0.073 4.266 4.340 -0.002 0.000 0.235 147 R C 2.643 178.984 176.300 0.068 0.000 1.127 147 R CA 1.304 57.436 56.100 0.054 0.000 0.968 147 R CB -0.482 29.855 30.300 0.062 0.000 0.861 147 R HN 0.415 nan 8.270 nan 0.000 0.440 148 G N 0.856 109.688 108.800 0.054 0.000 2.403 148 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 148 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 148 G C 0.813 175.742 174.900 0.048 0.000 1.154 148 G CA 0.572 45.706 45.100 0.056 0.000 0.784 148 G HN 0.175 nan 8.290 nan 0.000 0.538 149 D N 0.722 121.140 120.400 0.029 0.000 2.104 149 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 149 D C 2.664 178.977 176.300 0.021 0.000 0.994 149 D CA 1.004 55.015 54.000 0.017 0.000 0.830 149 D CB -0.270 40.526 40.800 -0.007 0.000 0.959 149 D HN 0.384 nan 8.370 nan 0.000 0.452 150 Q N 0.409 120.216 119.800 0.012 0.000 2.124 150 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 150 Q C 2.242 178.314 176.000 0.120 0.000 0.977 150 Q CA 1.389 57.187 55.803 -0.008 0.000 0.850 150 Q CB -0.134 28.636 28.738 0.054 0.000 0.901 150 Q HN 0.225 nan 8.270 nan 0.000 0.429 151 A N 1.339 124.267 122.820 0.179 0.000 1.883 151 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 151 A C 1.964 179.677 177.584 0.215 0.000 1.186 151 A CA 1.428 53.606 52.037 0.235 0.000 0.624 151 A CB -0.347 18.747 19.000 0.156 0.000 0.822 151 A HN 0.209 nan 8.150 nan 0.000 0.444 152 E N -1.251 119.027 120.200 0.130 0.000 2.110 152 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 152 E C 1.809 178.483 176.600 0.123 0.000 0.988 152 E CA 1.393 57.863 56.400 0.117 0.000 0.804 152 E CB -0.533 29.204 29.700 0.062 0.000 0.745 152 E HN 0.807 nan 8.360 nan 0.000 0.458 153 Y N 0.124 120.368 120.300 -0.093 0.000 2.128 153 Y HA -0.258 4.290 4.550 -0.002 0.000 0.284 153 Y C 2.037 177.792 175.900 -0.242 0.000 1.154 153 Y CA 1.863 59.809 58.100 -0.258 0.000 1.149 153 Y CB -0.649 37.519 38.460 -0.487 0.000 0.976 153 Y HN 0.023 nan 8.280 nan 0.000 0.505 154 W N -1.508 119.970 121.300 0.297 0.000 2.381 154 W HA -0.221 4.439 4.660 -0.001 0.000 0.301 154 W C 2.398 178.975 176.519 0.097 0.000 1.205 154 W CA 1.371 58.825 57.345 0.182 0.000 1.285 154 W CB -1.068 28.501 29.460 0.181 0.000 1.133 154 W HN 0.122 nan 8.180 nan 0.000 0.521 155 Y N 1.548 121.966 120.300 0.197 0.000 2.193 155 Y HA -0.334 4.214 4.550 -0.002 0.000 0.285 155 Y C 2.573 178.488 175.900 0.026 0.000 1.166 155 Y CA 2.233 60.393 58.100 0.100 0.000 1.181 155 Y CB -0.239 38.264 38.460 0.071 0.000 0.976 155 Y HN -0.134 nan 8.280 nan 0.000 0.520 156 K N -0.379 120.031 120.400 0.018 0.000 2.167 156 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 156 K C 1.266 177.761 176.600 -0.174 0.000 1.052 156 K CA 1.238 57.457 56.287 -0.113 0.000 0.956 156 K CB -0.006 32.420 32.500 -0.123 0.000 0.735 156 K HN 0.342 nan 8.250 nan 0.000 0.451 157 N N 0.086 118.671 118.700 -0.190 0.000 2.254 157 N HA 0.095 4.834 4.740 -0.002 0.000 0.190 157 N C -0.081 175.433 175.510 0.006 0.000 1.107 157 N CA 0.171 53.117 53.050 -0.173 0.000 0.869 157 N CB 0.702 38.943 38.487 -0.410 0.000 0.983 157 N HN 0.089 nan 8.380 nan 0.000 0.487 158 L N 0.333 121.587 121.223 0.052 0.000 2.332 158 L HA 0.387 4.725 4.340 -0.002 0.000 0.269 158 L C 0.446 177.300 176.870 -0.027 0.000 1.016 158 L CA -0.533 54.345 54.840 0.062 0.000 0.809 158 L CB 1.681 43.809 42.059 0.116 0.000 1.280 158 L HN -0.165 nan 8.230 nan 0.000 0.447 159 S N 0.000 115.688 115.700 -0.020 0.000 2.498 159 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 159 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 159 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517