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 2i02_1_A DATA FIRST_RESID 5 DATA SEQUENCE TDRTQEIQKL HELIKNIDYG XFTTVDDDGS LHSYPXSKSG DXXXEATLWF DATA SEQUENCE FTYAGSHKVT EIEHHEQVNV SFSSPEQQRY VSISGTSQLV KDRNKXRELW DATA SEQUENCE KPELQTWFPK GLDEPDIALL KVNINQVNYW DSTSSFKPQT ISF 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.716 174.700 0.027 0.000 1.109 5 T CA 0.000 62.114 62.100 0.024 0.000 1.349 5 T CB 0.000 68.880 68.868 0.021 0.000 0.612 6 D N 0.422 120.837 120.400 0.025 0.000 2.158 6 D HA -0.075 4.569 4.640 0.007 0.000 0.197 6 D C 2.146 178.476 176.300 0.050 0.000 0.995 6 D CA 2.032 56.047 54.000 0.024 0.000 0.846 6 D CB -0.076 40.730 40.800 0.010 0.000 0.941 6 D HN 0.402 nan 8.370 nan 0.000 0.456 7 R N -0.652 119.892 120.500 0.074 0.000 2.070 7 R HA -0.141 4.203 4.340 0.007 0.000 0.233 7 R C 2.271 178.660 176.300 0.148 0.000 1.137 7 R CA 2.291 58.480 56.100 0.148 0.000 0.945 7 R CB -0.601 29.784 30.300 0.142 0.000 0.845 7 R HN 0.350 nan 8.270 nan 0.000 0.430 8 T N -1.684 112.917 114.554 0.079 0.000 2.803 8 T HA -0.235 4.119 4.350 0.007 0.000 0.269 8 T C 1.884 176.617 174.700 0.055 0.000 1.052 8 T CA 1.526 63.656 62.100 0.050 0.000 1.136 8 T CB -0.592 68.288 68.868 0.021 0.000 0.864 8 T HN 0.290 nan 8.240 nan 0.000 0.467 9 Q N 1.427 121.259 119.800 0.054 0.000 1.993 9 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 9 Q C 2.355 178.394 176.000 0.066 0.000 0.984 9 Q CA 2.168 57.998 55.803 0.045 0.000 0.837 9 Q CB -0.908 27.849 28.738 0.030 0.000 0.902 9 Q HN 0.880 nan 8.270 nan 0.000 0.423 10 E N -0.041 120.212 120.200 0.089 0.000 2.114 10 E HA -0.212 4.142 4.350 0.007 0.000 0.199 10 E C 2.080 178.809 176.600 0.215 0.000 1.008 10 E CA 1.792 58.261 56.400 0.115 0.000 0.810 10 E CB -0.415 29.330 29.700 0.076 0.000 0.739 10 E HN 0.599 nan 8.360 nan 0.000 0.456 11 I N 0.579 121.297 120.570 0.247 0.000 2.286 11 I HA -0.305 3.869 4.170 0.007 0.000 0.248 11 I C 3.040 179.217 176.117 0.100 0.000 1.115 11 I CA 1.499 62.900 61.300 0.169 0.000 1.392 11 I CB -0.595 37.430 38.000 0.041 0.000 1.065 11 I HN 0.209 nan 8.210 nan 0.000 0.418 12 Q N 1.198 121.043 119.800 0.075 0.000 2.079 12 Q HA -0.270 4.074 4.340 0.007 0.000 0.200 12 Q C 2.140 178.178 176.000 0.063 0.000 0.974 12 Q CA 2.023 57.870 55.803 0.073 0.000 0.840 12 Q CB -0.648 28.116 28.738 0.042 0.000 0.898 12 Q HN 0.333 nan 8.270 nan 0.000 0.430 13 K N 0.201 120.614 120.400 0.021 0.000 2.063 13 K HA -0.092 4.232 4.320 0.007 0.000 0.208 13 K C 1.909 178.447 176.600 -0.103 0.000 1.048 13 K CA 1.567 57.818 56.287 -0.060 0.000 0.928 13 K CB -0.645 31.806 32.500 -0.081 0.000 0.713 13 K HN 0.452 nan 8.250 nan 0.000 0.442 14 L N 0.447 121.656 121.223 -0.022 0.000 2.042 14 L HA -0.155 4.189 4.340 0.007 0.000 0.210 14 L C 2.200 179.051 176.870 -0.031 0.000 1.076 14 L CA 2.302 57.130 54.840 -0.020 0.000 0.749 14 L CB -1.036 41.086 42.059 0.105 0.000 0.893 14 L HN 0.492 nan 8.230 nan 0.000 0.432 15 H N -0.255 118.770 119.070 -0.075 0.000 2.319 15 H HA -0.200 4.360 4.556 0.007 0.000 0.299 15 H C 2.223 177.487 175.328 -0.107 0.000 1.092 15 H CA 2.159 58.154 56.048 -0.089 0.000 1.302 15 H CB -0.203 29.521 29.762 -0.063 0.000 1.373 15 H HN 0.509 nan 8.280 nan 0.000 0.497 16 E N 0.540 120.626 120.200 -0.190 0.000 2.097 16 E HA -0.182 4.172 4.350 0.007 0.000 0.196 16 E C 2.398 178.851 176.600 -0.245 0.000 1.000 16 E CA 1.525 57.787 56.400 -0.230 0.000 0.804 16 E CB -0.305 29.315 29.700 -0.134 0.000 0.740 16 E HN 0.591 nan 8.360 nan 0.000 0.454 17 L N 0.528 121.609 121.223 -0.235 0.000 2.027 17 L HA -0.126 4.218 4.340 0.007 0.000 0.206 17 L C 2.633 179.370 176.870 -0.221 0.000 1.074 17 L CA 1.523 56.227 54.840 -0.226 0.000 0.745 17 L CB -0.307 41.595 42.059 -0.261 0.000 0.898 17 L HN 0.273 nan 8.230 nan 0.000 0.433 18 I N -4.429 115.971 120.570 -0.285 0.000 4.018 18 I HA 0.047 4.221 4.170 0.007 0.000 0.337 18 I C 2.180 178.085 176.117 -0.355 0.000 1.327 18 I CA 0.082 61.147 61.300 -0.392 0.000 1.100 18 I CB -0.093 37.508 38.000 -0.666 0.000 1.025 18 I HN 0.081 nan 8.210 nan 0.000 0.396 19 K N 2.486 122.681 120.400 -0.342 0.000 2.059 19 K HA -0.206 4.118 4.320 0.007 0.000 0.212 19 K C 0.770 177.247 176.600 -0.206 0.000 1.050 19 K CA 2.546 58.638 56.287 -0.326 0.000 0.927 19 K CB -0.232 31.960 32.500 -0.514 0.000 0.714 19 K HN 0.506 nan 8.250 nan 0.000 0.447 20 N N -0.148 118.445 118.700 -0.179 0.000 2.273 20 N HA 0.234 4.978 4.740 0.007 0.000 0.231 20 N C -1.059 174.399 175.510 -0.087 0.000 1.134 20 N CA -0.195 52.785 53.050 -0.116 0.000 0.856 20 N CB 0.647 39.078 38.487 -0.094 0.000 1.068 20 N HN 0.089 nan 8.380 nan 0.000 0.510 21 I N -0.427 120.082 120.570 -0.101 0.000 2.389 21 I HA 0.276 4.450 4.170 0.007 0.000 0.288 21 I C 1.012 177.127 176.117 -0.003 0.000 0.999 21 I CA -0.354 60.938 61.300 -0.014 0.000 1.129 21 I CB 1.605 39.642 38.000 0.061 0.000 1.288 21 I HN 0.136 nan 8.210 nan 0.000 0.444 22 D N 5.515 125.879 120.400 -0.060 0.000 2.149 22 D HA -0.011 4.633 4.640 0.007 0.000 0.206 22 D C 0.113 176.253 176.300 -0.266 0.000 0.967 22 D CA 1.295 55.117 54.000 -0.296 0.000 0.848 22 D CB 0.058 40.456 40.800 -0.669 0.000 0.998 22 D HN 0.423 nan 8.370 nan 0.000 0.474 23 Y N -0.913 119.539 120.300 0.253 0.000 2.393 23 Y HA 0.604 5.158 4.550 0.006 0.000 0.341 23 Y C 0.829 176.845 175.900 0.193 0.000 0.988 23 Y CA -1.340 56.885 58.100 0.208 0.000 1.078 23 Y CB 2.277 40.796 38.460 0.098 0.000 1.203 23 Y HN 0.226 nan 8.280 nan 0.000 0.453 27 T N 4.135 118.676 114.554 -0.021 0.000 2.823 27 T HA 0.733 5.087 4.350 0.007 0.000 0.279 27 T C -0.183 174.568 174.700 0.086 0.000 0.998 27 T CA -0.423 61.721 62.100 0.072 0.000 0.994 27 T CB 1.652 70.504 68.868 -0.026 0.000 0.960 27 T HN 0.669 nan 8.240 nan 0.000 0.448 28 T N -0.944 113.741 114.554 0.217 0.000 2.907 28 T HA 0.791 5.145 4.350 0.007 0.000 0.290 28 T C -0.716 174.051 174.700 0.113 0.000 1.066 28 T CA -0.797 61.430 62.100 0.212 0.000 1.012 28 T CB 1.215 70.285 68.868 0.336 0.000 1.184 28 T HN 0.310 nan 8.240 nan 0.000 0.522 29 V N 1.435 121.399 119.914 0.083 0.000 2.555 29 V HA 0.526 4.650 4.120 0.007 0.000 0.302 29 V C -0.252 175.860 176.094 0.031 0.000 1.038 29 V CA -0.800 61.478 62.300 -0.037 0.000 0.887 29 V CB 1.562 33.238 31.823 -0.245 0.000 0.991 29 V HN 1.000 nan 8.190 nan 0.000 0.434 30 D N 1.667 122.090 120.400 0.038 0.000 2.432 30 D HA 0.227 4.871 4.640 0.007 0.000 0.258 30 D C 0.706 177.058 176.300 0.085 0.000 1.146 30 D CA -0.473 53.600 54.000 0.121 0.000 1.015 30 D CB 1.756 42.711 40.800 0.258 0.000 1.107 30 D HN 0.541 nan 8.370 nan 0.000 0.529 31 D N -0.379 120.103 120.400 0.136 0.000 2.218 31 D HA -0.150 4.494 4.640 0.007 0.000 0.204 31 D C 0.932 177.277 176.300 0.075 0.000 0.976 31 D CA 0.855 54.932 54.000 0.129 0.000 0.853 31 D CB -0.020 40.888 40.800 0.180 0.000 0.939 31 D HN 0.490 nan 8.370 nan 0.000 0.481 32 D N -1.134 119.310 120.400 0.073 0.000 2.328 32 D HA 0.091 4.735 4.640 0.007 0.000 0.226 32 D C 1.520 177.822 176.300 0.003 0.000 1.066 32 D CA 0.753 54.778 54.000 0.041 0.000 0.861 32 D CB -0.107 40.727 40.800 0.056 0.000 0.912 32 D HN 0.192 nan 8.370 nan 0.000 0.521 33 G N 0.144 108.930 108.800 -0.023 0.000 2.199 33 G HA2 -0.291 3.673 3.960 0.007 0.000 0.254 33 G HA3 -0.291 3.673 3.960 0.007 0.000 0.254 33 G C 0.413 175.253 174.900 -0.100 0.000 0.982 33 G CA 0.419 45.477 45.100 -0.070 0.000 0.632 33 G HN 0.843 nan 8.290 nan 0.000 0.529 34 S N -0.096 115.541 115.700 -0.105 0.000 2.592 34 S HA 0.757 5.231 4.470 0.007 0.000 0.271 34 S C -0.172 174.211 174.600 -0.362 0.000 1.326 34 S CA -0.543 57.530 58.200 -0.211 0.000 1.024 34 S CB 2.101 65.189 63.200 -0.187 0.000 0.921 34 S HN 0.620 nan 8.310 nan 0.000 0.527 35 L N 2.411 123.391 121.223 -0.406 0.000 2.307 35 L HA 0.524 4.868 4.340 0.007 0.000 0.284 35 L C -0.374 176.200 176.870 -0.494 0.000 1.023 35 L CA -0.152 54.484 54.840 -0.341 0.000 0.810 35 L CB 1.341 43.296 42.059 -0.173 0.000 1.231 35 L HN 0.828 nan 8.230 nan 0.000 0.423 36 H N 0.276 119.324 119.070 -0.036 0.000 2.637 36 H HA 0.665 5.225 4.556 0.007 0.000 0.363 36 H C -0.853 174.315 175.328 -0.265 0.000 1.131 36 H CA -0.581 55.363 56.048 -0.173 0.000 1.183 36 H CB 2.140 31.795 29.762 -0.180 0.000 1.637 36 H HN 0.495 nan 8.280 nan 0.000 0.531 37 S N 1.855 117.388 115.700 -0.279 0.000 2.532 37 S HA 0.582 5.056 4.470 0.007 0.000 0.301 37 S C -1.708 172.635 174.600 -0.428 0.000 1.083 37 S CA -0.609 57.459 58.200 -0.220 0.000 1.025 37 S CB 0.506 63.651 63.200 -0.093 0.000 1.056 37 S HN 0.488 nan 8.310 nan 0.000 0.494 38 Y N 2.524 122.856 120.300 0.054 0.000 2.421 38 Y HA 0.455 5.009 4.550 0.007 0.000 0.339 38 Y C -2.073 173.800 175.900 -0.045 0.000 0.996 38 Y CA -1.815 56.282 58.100 -0.005 0.000 1.046 38 Y CB 1.216 39.655 38.460 -0.036 0.000 1.226 38 Y HN 0.497 nan 8.280 nan 0.000 0.445 42 K N 2.599 123.197 120.400 0.330 0.000 2.298 42 K HA 0.659 4.983 4.320 0.007 0.000 0.280 42 K C -0.433 176.161 176.600 -0.010 0.000 1.032 42 K CA -0.327 55.988 56.287 0.047 0.000 0.958 42 K CB 1.055 33.618 32.500 0.105 0.000 0.978 42 K HN 0.301 nan 8.250 nan 0.000 0.472 43 S N 1.290 116.943 115.700 -0.078 0.000 2.537 43 S HA 0.712 5.186 4.470 0.007 0.000 0.301 43 S C -0.331 174.256 174.600 -0.022 0.000 1.092 43 S CA 0.093 58.297 58.200 0.007 0.000 1.048 43 S CB 1.452 64.725 63.200 0.121 0.000 1.053 43 S HN 1.101 nan 8.310 nan 0.000 0.501 44 G N 1.312 110.099 108.800 -0.021 0.000 2.860 44 G HA2 0.208 4.172 3.960 0.007 0.000 0.553 44 G HA3 0.208 4.172 3.960 0.007 0.000 0.553 44 G C -0.655 174.240 174.900 -0.008 0.000 1.439 44 G CA -0.287 44.794 45.100 -0.032 0.000 0.879 44 G HN 1.021 nan 8.290 nan 0.000 0.545 50 A N 1.223 123.845 122.820 -0.330 0.000 3.118 50 A HA 0.475 4.799 4.320 0.007 0.000 0.256 50 A C -0.266 177.144 177.584 -0.290 0.000 1.667 50 A CA 0.329 52.063 52.037 -0.505 0.000 1.338 50 A CB -0.410 17.908 19.000 -1.137 0.000 1.127 50 A HN 0.274 nan 8.150 nan 0.000 0.634 51 T N 0.815 115.262 114.554 -0.180 0.000 2.933 51 T HA 0.595 4.949 4.350 0.007 0.000 0.305 51 T C -0.647 173.951 174.700 -0.170 0.000 1.092 51 T CA -0.319 61.659 62.100 -0.203 0.000 1.008 51 T CB 1.290 70.013 68.868 -0.242 0.000 1.102 51 T HN 0.332 nan 8.240 nan 0.000 0.469 52 L N 1.531 122.613 121.223 -0.235 0.000 2.333 52 L HA 0.741 5.085 4.340 0.007 0.000 0.269 52 L C -1.323 175.286 176.870 -0.435 0.000 1.010 52 L CA -0.888 53.835 54.840 -0.195 0.000 0.818 52 L CB 2.023 44.078 42.059 -0.007 0.000 1.306 52 L HN 0.620 nan 8.230 nan 0.000 0.430 53 W N 1.218 122.284 121.300 -0.389 0.000 2.883 53 W HA 0.655 5.319 4.660 0.007 0.000 0.335 53 W C -1.123 174.998 176.519 -0.663 0.000 1.083 53 W CA -0.187 56.944 57.345 -0.356 0.000 1.233 53 W CB 1.758 31.050 29.460 -0.278 0.000 1.412 53 W HN 0.047 nan 8.180 nan 0.000 0.490 54 F N 1.959 122.007 119.950 0.164 0.000 2.578 54 F HA 0.514 5.045 4.527 0.006 0.000 0.311 54 F C -0.494 175.283 175.800 -0.038 0.000 1.094 54 F CA -1.233 56.827 58.000 0.100 0.000 0.923 54 F CB 1.110 40.155 39.000 0.074 0.000 1.230 54 F HN 0.002 nan 8.300 nan 0.000 0.450 55 F N 1.057 121.115 119.950 0.179 0.000 2.429 55 F HA 0.542 5.073 4.527 0.007 0.000 0.348 55 F C 0.732 176.577 175.800 0.075 0.000 1.109 55 F CA 0.293 58.268 58.000 -0.043 0.000 1.232 55 F CB 1.368 40.124 39.000 -0.408 0.000 1.157 55 F HN 0.432 nan 8.300 nan 0.000 0.564 56 T N 1.678 116.335 114.554 0.173 0.000 2.754 56 T HA 0.478 4.832 4.350 0.007 0.000 0.296 56 T C -1.693 173.064 174.700 0.096 0.000 1.205 56 T CA -0.599 61.613 62.100 0.187 0.000 1.009 56 T CB 0.600 69.484 68.868 0.028 0.000 1.368 56 T HN 0.232 nan 8.240 nan 0.000 0.509 57 Y N 0.970 121.439 120.300 0.282 0.000 2.320 57 Y HA 0.579 5.132 4.550 0.007 0.000 0.334 57 Y C 1.277 177.238 175.900 0.100 0.000 1.055 57 Y CA -0.396 57.831 58.100 0.213 0.000 1.143 57 Y CB 1.376 39.936 38.460 0.166 0.000 1.193 57 Y HN 0.782 nan 8.280 nan 0.000 0.477 58 A N 2.350 125.307 122.820 0.228 0.000 2.015 58 A HA -0.033 4.291 4.320 0.007 0.000 0.219 58 A C 2.119 179.764 177.584 0.101 0.000 1.163 58 A CA 1.596 53.707 52.037 0.124 0.000 0.646 58 A CB -0.872 18.188 19.000 0.101 0.000 0.806 58 A HN 1.005 nan 8.150 nan 0.000 0.448 59 G N 0.089 108.966 108.800 0.129 0.000 2.985 59 G HA2 0.257 4.221 3.960 0.007 0.000 0.209 59 G HA3 0.257 4.221 3.960 0.007 0.000 0.209 59 G C 0.791 175.735 174.900 0.073 0.000 1.165 59 G CA 0.613 45.763 45.100 0.082 0.000 0.776 59 G HN 0.676 nan 8.290 nan 0.000 0.541 60 S N -1.022 114.732 115.700 0.090 0.000 2.584 60 S HA 0.071 4.545 4.470 0.007 0.000 0.270 60 S C 1.149 175.770 174.600 0.035 0.000 1.346 60 S CA -0.055 58.180 58.200 0.059 0.000 1.018 60 S CB 1.101 64.325 63.200 0.039 0.000 0.899 60 S HN 0.341 nan 8.310 nan 0.000 0.542 61 H N 2.214 121.255 119.070 -0.049 0.000 2.389 61 H HA -0.068 4.492 4.556 0.007 0.000 0.299 61 H C 2.052 177.352 175.328 -0.047 0.000 1.081 61 H CA 2.262 58.292 56.048 -0.030 0.000 1.345 61 H CB -0.111 29.653 29.762 0.003 0.000 1.393 61 H HN 0.853 nan 8.280 nan 0.000 0.520 62 K N -0.304 119.965 120.400 -0.217 0.000 2.147 62 K HA -0.087 4.237 4.320 0.007 0.000 0.205 62 K C 1.894 178.383 176.600 -0.185 0.000 1.049 62 K CA 1.656 57.767 56.287 -0.294 0.000 0.936 62 K CB -0.465 31.645 32.500 -0.650 0.000 0.722 62 K HN 0.164 nan 8.250 nan 0.000 0.446 63 V N 2.564 122.387 119.914 -0.152 0.000 2.358 63 V HA -0.239 3.885 4.120 0.007 0.000 0.246 63 V C 2.872 178.909 176.094 -0.095 0.000 1.047 63 V CA 2.279 64.527 62.300 -0.087 0.000 1.035 63 V CB -0.707 31.091 31.823 -0.042 0.000 0.658 63 V HN 0.744 nan 8.190 nan 0.000 0.452 64 T N -1.367 113.100 114.554 -0.145 0.000 2.788 64 T HA -0.244 4.110 4.350 0.007 0.000 0.268 64 T C 1.619 176.179 174.700 -0.233 0.000 1.044 64 T CA 1.857 63.841 62.100 -0.195 0.000 1.139 64 T CB -0.378 68.381 68.868 -0.181 0.000 0.867 64 T HN 0.610 nan 8.240 nan 0.000 0.454 65 E N 0.921 120.979 120.200 -0.236 0.000 2.051 65 E HA -0.006 4.348 4.350 0.007 0.000 0.192 65 E C 2.236 178.858 176.600 0.037 0.000 0.991 65 E CA 1.426 57.770 56.400 -0.092 0.000 0.799 65 E CB -0.352 29.323 29.700 -0.042 0.000 0.748 65 E HN 0.536 nan 8.360 nan 0.000 0.449 66 I N 1.490 122.082 120.570 0.037 0.000 2.361 66 I HA -0.227 3.947 4.170 0.007 0.000 0.251 66 I C 2.234 178.392 176.117 0.067 0.000 1.133 66 I CA 0.922 62.272 61.300 0.083 0.000 1.413 66 I CB -0.169 37.880 38.000 0.082 0.000 1.073 66 I HN 0.072 nan 8.210 nan 0.000 0.424 67 E N -0.152 120.066 120.200 0.031 0.000 2.204 67 E HA -0.201 4.153 4.350 0.007 0.000 0.194 67 E C 1.826 178.529 176.600 0.170 0.000 0.989 67 E CA 1.230 57.661 56.400 0.052 0.000 0.824 67 E CB -0.157 29.540 29.700 -0.005 0.000 0.756 67 E HN 0.706 nan 8.360 nan 0.000 0.477 68 H N -1.939 117.160 119.070 0.048 0.000 2.486 68 H HA 0.058 4.618 4.556 0.007 0.000 0.287 68 H C 0.311 175.707 175.328 0.113 0.000 1.010 68 H CA 0.187 56.276 56.048 0.068 0.000 1.324 68 H CB 0.589 30.394 29.762 0.073 0.000 1.446 68 H HN 0.004 nan 8.280 nan 0.000 0.537 69 H N 0.621 119.777 119.070 0.143 0.000 3.036 69 H HA 0.059 4.618 4.556 0.006 0.000 0.295 69 H C 0.603 175.970 175.328 0.064 0.000 1.124 69 H CA -0.432 55.665 56.048 0.082 0.000 1.507 69 H CB 0.769 30.573 29.762 0.072 0.000 1.591 69 H HN 0.353 nan 8.280 nan 0.000 0.510 70 E N 2.255 122.359 120.200 -0.160 0.000 2.274 70 E HA -0.111 4.243 4.350 0.007 0.000 0.194 70 E C -0.144 176.406 176.600 -0.084 0.000 0.996 70 E CA 0.390 56.744 56.400 -0.076 0.000 0.840 70 E CB 0.241 29.897 29.700 -0.073 0.000 0.772 70 E HN 0.484 nan 8.360 nan 0.000 0.491 71 Q N 1.485 121.161 119.800 -0.205 0.000 2.311 71 Q HA 0.267 4.611 4.340 0.007 0.000 0.272 71 Q C -0.166 175.857 176.000 0.038 0.000 1.012 71 Q CA 0.043 55.799 55.803 -0.078 0.000 0.891 71 Q CB 1.686 30.380 28.738 -0.072 0.000 1.201 71 Q HN 0.305 nan 8.270 nan 0.000 0.391 72 V N -0.930 118.961 119.914 -0.038 0.000 3.167 72 V HA 0.692 4.816 4.120 0.007 0.000 0.310 72 V C -1.083 174.907 176.094 -0.174 0.000 1.207 72 V CA -1.053 61.164 62.300 -0.138 0.000 1.059 72 V CB 2.573 34.176 31.823 -0.367 0.000 1.079 72 V HN 0.828 nan 8.190 nan 0.000 0.446 73 N N 0.154 118.704 118.700 -0.250 0.000 2.238 73 N HA 0.660 5.404 4.740 0.007 0.000 0.302 73 N C -1.834 173.486 175.510 -0.317 0.000 1.072 73 N CA -0.227 52.710 53.050 -0.187 0.000 0.792 73 N CB 2.428 40.869 38.487 -0.077 0.000 1.425 73 N HN 0.707 nan 8.380 nan 0.000 0.478 74 V N 2.110 121.903 119.914 -0.202 0.000 2.444 74 V HA 0.402 4.526 4.120 0.007 0.000 0.294 74 V C 0.091 176.111 176.094 -0.123 0.000 1.022 74 V CA -0.785 61.383 62.300 -0.220 0.000 0.850 74 V CB 1.156 32.919 31.823 -0.101 0.000 0.992 74 V HN 0.760 nan 8.190 nan 0.000 0.426 75 S N 4.146 119.721 115.700 -0.209 0.000 2.549 75 S HA 0.856 5.330 4.470 0.007 0.000 0.297 75 S C -1.115 173.316 174.600 -0.283 0.000 1.115 75 S CA -0.532 57.621 58.200 -0.077 0.000 1.059 75 S CB 1.376 64.585 63.200 0.016 0.000 1.046 75 S HN 0.347 nan 8.310 nan 0.000 0.506 76 F N 1.416 121.464 119.950 0.162 0.000 2.507 76 F HA 0.586 5.117 4.527 0.006 0.000 0.328 76 F C 0.269 176.137 175.800 0.113 0.000 1.136 76 F CA -0.376 57.705 58.000 0.135 0.000 0.930 76 F CB 2.417 41.487 39.000 0.117 0.000 1.166 76 F HN 0.811 nan 8.300 nan 0.000 0.436 77 S N 0.974 116.808 115.700 0.224 0.000 2.536 77 S HA 0.760 5.234 4.470 0.007 0.000 0.287 77 S C -0.741 173.848 174.600 -0.018 0.000 1.101 77 S CA -0.892 57.347 58.200 0.066 0.000 0.950 77 S CB 1.888 65.198 63.200 0.183 0.000 1.056 77 S HN 0.507 nan 8.310 nan 0.000 0.481 78 S N 2.219 117.792 115.700 -0.213 0.000 2.571 78 S HA 0.493 4.967 4.470 0.007 0.000 0.238 78 S C -2.400 172.077 174.600 -0.205 0.000 1.153 78 S CA -1.259 56.867 58.200 -0.124 0.000 1.141 78 S CB 0.965 64.136 63.200 -0.048 0.000 1.133 78 S HN 0.424 nan 8.310 nan 0.000 0.464 79 P HA -0.134 nan 4.420 nan 0.000 0.216 79 P C 1.148 178.462 177.300 0.024 0.000 1.153 79 P CA 1.241 64.338 63.100 -0.005 0.000 0.858 79 P CB 0.195 31.934 31.700 0.065 0.000 0.789 80 E N -0.609 119.602 120.200 0.019 0.000 2.153 80 E HA -0.198 4.156 4.350 0.007 0.000 0.194 80 E C 1.657 178.276 176.600 0.031 0.000 0.988 80 E CA 0.945 57.363 56.400 0.031 0.000 0.811 80 E CB -0.267 29.449 29.700 0.026 0.000 0.746 80 E HN 0.473 nan 8.360 nan 0.000 0.466 81 Q N -0.057 119.750 119.800 0.012 0.000 2.280 81 Q HA 0.058 4.402 4.340 0.007 0.000 0.201 81 Q C -0.502 175.525 176.000 0.046 0.000 0.890 81 Q CA -0.107 55.703 55.803 0.012 0.000 0.947 81 Q CB 0.580 29.307 28.738 -0.018 0.000 1.081 81 Q HN 0.175 nan 8.270 nan 0.000 0.502 82 Q N 0.935 120.791 119.800 0.094 0.000 2.452 82 Q HA -0.228 4.116 4.340 0.007 0.000 0.318 82 Q C -0.692 175.475 176.000 0.278 0.000 1.386 82 Q CA 0.772 56.743 55.803 0.280 0.000 0.872 82 Q CB -1.538 27.418 28.738 0.364 0.000 1.151 82 Q HN 0.469 nan 8.270 nan 0.000 0.417 83 R N -1.232 119.268 120.500 0.000 0.000 2.629 83 R HA 0.662 5.006 4.340 0.007 0.000 0.266 83 R C -1.782 174.330 176.300 -0.313 0.000 1.051 83 R CA -0.925 55.200 56.100 0.042 0.000 0.895 83 R CB 1.210 31.547 30.300 0.061 0.000 1.246 83 R HN 0.040 nan 8.270 nan 0.000 0.459 84 Y N 0.774 121.304 120.300 0.385 0.000 2.373 84 Y HA 0.546 5.100 4.550 0.006 0.000 0.336 84 Y C -0.689 175.518 175.900 0.511 0.000 0.979 84 Y CA -0.895 57.422 58.100 0.362 0.000 1.080 84 Y CB 2.881 41.497 38.460 0.261 0.000 1.190 84 Y HN 0.352 nan 8.280 nan 0.000 0.446 85 V N 2.100 122.337 119.914 0.537 0.000 2.638 85 V HA 0.526 4.650 4.120 0.007 0.000 0.306 85 V C -0.616 175.763 176.094 0.476 0.000 1.052 85 V CA -0.811 61.798 62.300 0.515 0.000 0.885 85 V CB 1.992 34.046 31.823 0.386 0.000 0.999 85 V HN 0.728 nan 8.190 nan 0.000 0.424 86 S N 5.532 121.514 115.700 0.470 0.000 2.456 86 S HA 0.720 5.194 4.470 0.007 0.000 0.316 86 S C -0.762 173.995 174.600 0.262 0.000 1.089 86 S CA -0.489 57.916 58.200 0.341 0.000 1.101 86 S CB 0.441 63.870 63.200 0.381 0.000 0.995 86 S HN 0.563 nan 8.310 nan 0.000 0.468 87 I N 4.386 125.087 120.570 0.218 0.000 2.354 87 I HA 0.286 4.460 4.170 0.007 0.000 0.286 87 I C -0.098 176.080 176.117 0.102 0.000 1.007 87 I CA -0.413 61.000 61.300 0.188 0.000 1.167 87 I CB 1.819 39.971 38.000 0.254 0.000 1.320 87 I HN 0.485 nan 8.210 nan 0.000 0.458 88 S N 4.248 120.003 115.700 0.092 0.000 2.457 88 S HA 0.802 5.276 4.470 0.007 0.000 0.289 88 S C 0.294 174.922 174.600 0.046 0.000 1.163 88 S CA -0.580 57.649 58.200 0.048 0.000 1.078 88 S CB 1.711 64.942 63.200 0.051 0.000 0.987 88 S HN 0.874 nan 8.310 nan 0.000 0.482 89 G N 1.160 109.963 108.800 0.005 0.000 2.682 89 G HA2 0.708 4.672 3.960 0.007 0.000 0.303 89 G HA3 0.708 4.672 3.960 0.007 0.000 0.303 89 G C -1.044 173.839 174.900 -0.029 0.000 1.341 89 G CA -0.658 44.442 45.100 0.000 0.000 0.784 89 G HN 0.719 nan 8.290 nan 0.000 0.497 90 T N -2.354 112.181 114.554 -0.032 0.000 2.856 90 T HA 0.726 5.080 4.350 0.007 0.000 0.283 90 T C -0.388 174.295 174.700 -0.029 0.000 1.008 90 T CA -0.559 61.517 62.100 -0.039 0.000 0.997 90 T CB 1.800 70.640 68.868 -0.046 0.000 0.992 90 T HN 0.865 nan 8.240 nan 0.000 0.454 91 S N 1.374 117.075 115.700 0.002 0.000 2.532 91 S HA 0.664 5.138 4.470 0.007 0.000 0.301 91 S C -1.201 173.411 174.600 0.020 0.000 1.083 91 S CA -0.736 57.489 58.200 0.043 0.000 1.025 91 S CB 1.043 64.353 63.200 0.183 0.000 1.056 91 S HN 0.991 nan 8.310 nan 0.000 0.494 92 Q N 2.447 122.247 119.800 -0.001 0.000 2.379 92 Q HA 0.601 4.945 4.340 0.007 0.000 0.278 92 Q C -1.583 174.422 176.000 0.008 0.000 1.068 92 Q CA -1.076 54.726 55.803 -0.001 0.000 0.816 92 Q CB 1.422 30.148 28.738 -0.021 0.000 1.387 92 Q HN 0.509 nan 8.270 nan 0.000 0.413 93 L N 2.150 123.386 121.223 0.021 0.000 2.360 93 L HA 0.466 4.810 4.340 0.007 0.000 0.276 93 L C -1.338 175.560 176.870 0.046 0.000 1.121 93 L CA 0.038 54.896 54.840 0.032 0.000 0.845 93 L CB 1.339 43.415 42.059 0.028 0.000 1.143 93 L HN 0.612 nan 8.230 nan 0.000 0.452 94 V N 6.025 125.981 119.914 0.071 0.000 2.540 94 V HA 0.401 4.525 4.120 0.007 0.000 0.302 94 V C 0.330 176.465 176.094 0.068 0.000 1.035 94 V CA -0.668 61.691 62.300 0.099 0.000 0.873 94 V CB 1.618 33.571 31.823 0.217 0.000 0.992 94 V HN 0.771 nan 8.190 nan 0.000 0.428 95 K N 1.357 121.788 120.400 0.051 0.000 2.455 95 K HA 0.187 4.511 4.320 0.007 0.000 0.206 95 K C 0.136 176.747 176.600 0.018 0.000 1.027 95 K CA -0.317 55.990 56.287 0.033 0.000 1.113 95 K CB 0.466 32.986 32.500 0.033 0.000 0.850 95 K HN 0.647 nan 8.250 nan 0.000 0.503 96 D N 2.075 122.483 120.400 0.014 0.000 2.349 96 D HA -0.005 4.639 4.640 0.007 0.000 0.266 96 D C 0.876 177.157 176.300 -0.032 0.000 1.293 96 D CA 0.197 54.191 54.000 -0.010 0.000 0.926 96 D CB 0.740 41.531 40.800 -0.015 0.000 1.090 96 D HN -0.016 nan 8.370 nan 0.000 0.502 97 R N 3.523 124.010 120.500 -0.022 0.000 2.120 97 R HA -0.105 4.239 4.340 0.007 0.000 0.234 97 R C 1.384 177.663 176.300 -0.035 0.000 1.123 97 R CA 0.640 56.726 56.100 -0.023 0.000 0.975 97 R CB -0.326 29.962 30.300 -0.020 0.000 0.866 97 R HN 0.555 nan 8.270 nan 0.000 0.446 98 N N 1.215 119.887 118.700 -0.046 0.000 2.084 98 N HA -0.125 4.619 4.740 0.007 0.000 0.190 98 N C 1.067 176.522 175.510 -0.091 0.000 1.030 98 N CA 0.839 53.855 53.050 -0.056 0.000 0.849 98 N CB -0.159 38.295 38.487 -0.054 0.000 1.012 98 N HN 0.084 nan 8.380 nan 0.000 0.423 102 E N 1.491 121.696 120.200 0.007 0.000 2.085 102 E HA -0.122 4.232 4.350 0.007 0.000 0.194 102 E C 1.411 178.009 176.600 -0.003 0.000 0.994 102 E CA 1.254 57.634 56.400 -0.033 0.000 0.801 102 E CB 0.165 29.789 29.700 -0.126 0.000 0.743 102 E HN 0.262 nan 8.360 nan 0.000 0.453 103 L N 0.109 121.350 121.223 0.031 0.000 2.477 103 L HA 0.086 4.430 4.340 0.007 0.000 0.220 103 L C 1.308 178.368 176.870 0.316 0.000 1.106 103 L CA -0.406 54.484 54.840 0.083 0.000 0.851 103 L CB -0.096 41.911 42.059 -0.088 0.000 0.994 103 L HN 0.271 nan 8.230 nan 0.000 0.462 104 W N 4.493 125.914 121.300 0.202 0.000 2.257 104 W HA 0.069 4.733 4.660 0.007 0.000 0.337 104 W C -0.144 176.360 176.519 -0.025 0.000 1.321 104 W CA 0.469 57.809 57.345 -0.010 0.000 1.267 104 W CB 0.506 29.903 29.460 -0.104 0.000 1.187 104 W HN 0.062 nan 8.180 nan 0.000 0.565 105 K N 5.547 125.318 120.400 -1.048 0.000 2.426 105 K HA 0.416 4.740 4.320 0.007 0.000 0.251 105 K C -2.498 173.459 176.600 -1.072 0.000 0.941 105 K CA -1.724 54.110 56.287 -0.754 0.000 0.808 105 K CB 2.165 34.452 32.500 -0.355 0.000 1.265 105 K HN -0.007 nan 8.250 nan 0.000 0.432 106 P HA -0.186 nan 4.420 nan 0.000 0.217 106 P C 0.247 177.441 177.300 -0.178 0.000 1.148 106 P CA 1.359 64.362 63.100 -0.160 0.000 0.828 106 P CB 0.185 31.875 31.700 -0.015 0.000 0.783 107 E N -0.551 119.533 120.200 -0.193 0.000 2.209 107 E HA -0.130 4.224 4.350 0.007 0.000 0.196 107 E C 1.772 178.355 176.600 -0.029 0.000 0.993 107 E CA 0.793 57.150 56.400 -0.071 0.000 0.819 107 E CB -1.019 28.687 29.700 0.010 0.000 0.745 107 E HN 0.280 nan 8.360 nan 0.000 0.477 108 L N 0.633 121.728 121.223 -0.214 0.000 2.465 108 L HA -0.121 4.223 4.340 0.007 0.000 0.224 108 L C 2.446 179.477 176.870 0.268 0.000 1.145 108 L CA 0.641 55.495 54.840 0.023 0.000 0.834 108 L CB -0.274 41.426 42.059 -0.598 0.000 0.944 108 L HN 0.214 nan 8.230 nan 0.000 0.451 109 Q N -0.092 119.811 119.800 0.173 0.000 2.291 109 Q HA -0.191 4.153 4.340 0.007 0.000 0.206 109 Q C 1.866 177.901 176.000 0.058 0.000 0.976 109 Q CA 1.660 57.639 55.803 0.293 0.000 0.875 109 Q CB 0.072 28.954 28.738 0.240 0.000 0.927 109 Q HN 0.439 nan 8.270 nan 0.000 0.450 110 T N -0.403 114.030 114.554 -0.201 0.000 2.699 110 T HA -0.175 4.179 4.350 0.007 0.000 0.268 110 T C 0.781 175.102 174.700 -0.633 0.000 1.036 110 T CA 1.396 63.135 62.100 -0.602 0.000 1.147 110 T CB -0.168 67.914 68.868 -1.309 0.000 0.862 110 T HN 0.520 nan 8.240 nan 0.000 0.446 111 W N -0.504 120.804 121.300 0.012 0.000 3.107 111 W HA 0.370 5.034 4.660 0.007 0.000 0.293 111 W C -0.297 175.928 176.519 -0.491 0.000 1.239 111 W CA -0.475 56.733 57.345 -0.229 0.000 1.653 111 W CB 0.130 29.400 29.460 -0.316 0.000 1.068 111 W HN 0.159 nan 8.180 nan 0.000 0.615 112 F N 0.757 120.920 119.950 0.354 0.000 2.622 112 F HA 0.306 4.836 4.527 0.006 0.000 0.338 112 F C -1.871 174.071 175.800 0.237 0.000 1.334 112 F CA -2.092 56.102 58.000 0.323 0.000 1.179 112 F CB 0.455 39.637 39.000 0.303 0.000 1.471 112 F HN -0.330 nan 8.300 nan 0.000 0.576 113 P HA -0.177 nan 4.420 nan 0.000 0.216 113 P C 0.921 178.298 177.300 0.128 0.000 1.150 113 P CA 1.629 64.819 63.100 0.150 0.000 0.837 113 P CB 0.205 31.955 31.700 0.084 0.000 0.786 114 K N -0.777 119.695 120.400 0.121 0.000 2.458 114 K HA 0.216 4.540 4.320 0.007 0.000 0.194 114 K C 1.344 177.909 176.600 -0.058 0.000 1.024 114 K CA 0.365 56.676 56.287 0.040 0.000 1.108 114 K CB -0.412 32.112 32.500 0.041 0.000 0.846 114 K HN 0.116 nan 8.250 nan 0.000 0.518 115 G N 2.143 110.909 108.800 -0.057 0.000 2.634 115 G HA2 -0.365 3.599 3.960 0.007 0.000 0.309 115 G HA3 -0.365 3.599 3.960 0.007 0.000 0.309 115 G C 0.665 175.185 174.900 -0.633 0.000 1.265 115 G CA 0.202 44.966 45.100 -0.560 0.000 0.998 115 G HN 0.253 nan 8.290 nan 0.000 0.551 116 L N 1.112 121.834 121.223 -0.835 0.000 2.551 116 L HA 0.083 4.427 4.340 0.007 0.000 0.228 116 L C 1.759 178.482 176.870 -0.244 0.000 1.153 116 L CA 0.955 55.487 54.840 -0.513 0.000 0.851 116 L CB -0.271 41.488 42.059 -0.500 0.000 0.959 116 L HN 0.366 nan 8.230 nan 0.000 0.451 117 D N -0.465 119.815 120.400 -0.199 0.000 2.340 117 D HA -0.021 4.623 4.640 0.007 0.000 0.220 117 D C 0.648 176.938 176.300 -0.017 0.000 1.039 117 D CA 0.318 54.265 54.000 -0.089 0.000 0.866 117 D CB 0.117 40.871 40.800 -0.076 0.000 0.913 117 D HN 0.150 nan 8.370 nan 0.000 0.523 118 E N 1.656 121.865 120.200 0.015 0.000 2.480 118 E HA -0.042 4.312 4.350 0.007 0.000 0.258 118 E C -1.278 175.398 176.600 0.127 0.000 0.984 118 E CA -0.983 55.500 56.400 0.139 0.000 0.930 118 E CB 1.038 30.917 29.700 0.299 0.000 0.936 118 E HN 0.152 nan 8.360 nan 0.000 0.466 119 P HA -0.123 nan 4.420 nan 0.000 0.220 119 P C 0.575 177.955 177.300 0.134 0.000 1.148 119 P CA 1.094 64.253 63.100 0.098 0.000 0.803 119 P CB 0.465 32.210 31.700 0.075 0.000 0.782 120 D N -1.350 119.187 120.400 0.228 0.000 2.440 120 D HA 0.136 4.780 4.640 0.007 0.000 0.216 120 D C 0.438 176.928 176.300 0.318 0.000 1.150 120 D CA -0.468 53.695 54.000 0.272 0.000 0.832 120 D CB -0.297 40.686 40.800 0.305 0.000 0.992 120 D HN 0.066 nan 8.370 nan 0.000 0.502 121 I N 0.671 121.380 120.570 0.231 0.000 2.575 121 I HA 0.417 4.591 4.170 0.007 0.000 0.285 121 I C -0.150 176.009 176.117 0.071 0.000 1.085 121 I CA -0.111 61.241 61.300 0.086 0.000 1.403 121 I CB 0.691 38.682 38.000 -0.014 0.000 1.409 121 I HN 0.034 nan 8.210 nan 0.000 0.557 122 A N 7.100 129.950 122.820 0.050 0.000 2.534 122 A HA 0.769 5.093 4.320 0.007 0.000 0.300 122 A C -1.736 175.838 177.584 -0.018 0.000 1.223 122 A CA -0.709 51.351 52.037 0.038 0.000 0.666 122 A CB 1.125 20.157 19.000 0.053 0.000 1.316 122 A HN 0.616 nan 8.150 nan 0.000 0.468 123 L N 0.064 121.266 121.223 -0.035 0.000 2.342 123 L HA 0.591 4.935 4.340 0.007 0.000 0.271 123 L C -1.097 175.807 176.870 0.056 0.000 1.008 123 L CA -0.503 54.304 54.840 -0.054 0.000 0.818 123 L CB 1.836 43.884 42.059 -0.020 0.000 1.296 123 L HN 0.571 nan 8.230 nan 0.000 0.427 124 L N 3.053 124.328 121.223 0.087 0.000 2.287 124 L HA 0.461 4.805 4.340 0.007 0.000 0.287 124 L C -0.172 176.735 176.870 0.061 0.000 1.022 124 L CA -0.407 54.489 54.840 0.095 0.000 0.814 124 L CB 1.544 43.658 42.059 0.092 0.000 1.217 124 L HN 0.500 nan 8.230 nan 0.000 0.420 125 K N 3.077 123.380 120.400 -0.162 0.000 2.183 125 K HA 0.536 4.860 4.320 0.007 0.000 0.274 125 K C -1.251 175.168 176.600 -0.302 0.000 1.009 125 K CA -0.549 55.351 56.287 -0.644 0.000 0.888 125 K CB 1.590 33.554 32.500 -0.893 0.000 1.078 125 K HN 0.336 nan 8.250 nan 0.000 0.459 126 V N 4.414 124.160 119.914 -0.280 0.000 2.334 126 V HA 0.157 4.281 4.120 0.007 0.000 0.281 126 V C -0.634 175.358 176.094 -0.171 0.000 1.016 126 V CA -1.050 61.198 62.300 -0.087 0.000 0.832 126 V CB 1.057 32.947 31.823 0.110 0.000 0.999 126 V HN 0.768 nan 8.190 nan 0.000 0.439 127 N N 4.468 123.084 118.700 -0.140 0.000 2.420 127 N HA 0.392 5.136 4.740 0.007 0.000 0.262 127 N C -0.339 175.141 175.510 -0.049 0.000 1.144 127 N CA -0.084 52.896 53.050 -0.117 0.000 0.952 127 N CB 0.654 39.085 38.487 -0.093 0.000 1.081 127 N HN 0.596 nan 8.380 nan 0.000 0.480 128 I N 2.117 122.663 120.570 -0.041 0.000 2.441 128 I HA 0.057 4.231 4.170 0.007 0.000 0.287 128 I C 0.895 177.109 176.117 0.161 0.000 1.049 128 I CA 0.027 61.367 61.300 0.066 0.000 1.381 128 I CB 0.816 38.873 38.000 0.096 0.000 1.409 128 I HN 0.638 nan 8.210 nan 0.000 0.523 129 N N 3.626 122.423 118.700 0.162 0.000 2.499 129 N HA 0.062 4.806 4.740 0.007 0.000 0.182 129 N C 0.054 175.662 175.510 0.163 0.000 1.034 129 N CA -0.055 53.092 53.050 0.161 0.000 0.882 129 N CB 0.450 38.983 38.487 0.077 0.000 1.125 129 N HN 0.575 nan 8.380 nan 0.000 0.436 130 Q N 0.857 120.734 119.800 0.129 0.000 2.340 130 Q HA 0.463 4.807 4.340 0.007 0.000 0.276 130 Q C -2.120 173.936 176.000 0.094 0.000 1.048 130 Q CA -0.517 55.319 55.803 0.056 0.000 0.832 130 Q CB 2.489 31.240 28.738 0.023 0.000 1.373 130 Q HN -0.138 nan 8.270 nan 0.000 0.409 131 V N 3.747 123.699 119.914 0.063 0.000 2.487 131 V HA 0.506 4.630 4.120 0.007 0.000 0.298 131 V C -0.710 175.433 176.094 0.082 0.000 1.028 131 V CA -0.857 61.521 62.300 0.129 0.000 0.860 131 V CB 1.832 33.761 31.823 0.176 0.000 0.991 131 V HN 0.707 nan 8.190 nan 0.000 0.427 132 N N 4.108 122.854 118.700 0.077 0.000 2.372 132 N HA 0.606 5.350 4.740 0.007 0.000 0.291 132 N C -1.294 174.157 175.510 -0.098 0.000 1.024 132 N CA -0.295 52.662 53.050 -0.155 0.000 0.873 132 N CB 2.578 40.954 38.487 -0.185 0.000 1.206 132 N HN 0.788 nan 8.380 nan 0.000 0.486 133 Y N -1.156 118.879 120.300 -0.442 0.000 2.553 133 Y HA 0.694 5.249 4.550 0.008 0.000 0.347 133 Y C -1.598 174.113 175.900 -0.315 0.000 1.019 133 Y CA -1.254 56.760 58.100 -0.143 0.000 1.032 133 Y CB 1.604 40.079 38.460 0.026 0.000 1.284 133 Y HN 0.326 nan 8.280 nan 0.000 0.466 134 W N 3.579 125.064 121.300 0.308 0.000 2.554 134 W HA 0.402 5.064 4.660 0.003 0.000 0.324 134 W C -1.473 175.264 176.519 0.363 0.000 1.018 134 W CA -0.612 56.899 57.345 0.277 0.000 1.243 134 W CB 2.264 31.931 29.460 0.344 0.000 1.345 134 W HN 0.827 nan 8.180 nan 0.000 0.441 135 D N -1.129 119.409 120.400 0.230 0.000 2.643 135 D HA 0.153 4.797 4.640 0.007 0.000 0.283 135 D C 0.870 176.704 176.300 -0.776 0.000 1.242 135 D CA -0.466 53.470 54.000 -0.107 0.000 0.863 135 D CB 0.677 41.537 40.800 0.099 0.000 1.382 135 D HN 0.148 nan 8.370 nan 0.000 0.444 136 S N -0.641 114.640 115.700 -0.698 0.000 2.383 136 S HA -0.257 4.217 4.470 0.007 0.000 0.229 136 S C 1.916 176.331 174.600 -0.308 0.000 1.030 136 S CA 2.352 60.189 58.200 -0.605 0.000 1.002 136 S CB -1.535 61.561 63.200 -0.174 0.000 0.829 136 S HN 0.817 nan 8.310 nan 0.000 0.467 137 T N 0.963 115.413 114.554 -0.172 0.000 2.759 137 T HA -0.122 4.232 4.350 0.007 0.000 0.269 137 T C 1.868 176.520 174.700 -0.080 0.000 1.042 137 T CA 1.771 63.822 62.100 -0.080 0.000 1.140 137 T CB -1.081 67.775 68.868 -0.019 0.000 0.864 137 T HN 0.696 nan 8.240 nan 0.000 0.455 138 S N 0.271 115.906 115.700 -0.109 0.000 2.631 138 S HA 0.252 4.726 4.470 0.007 0.000 0.217 138 S C 0.968 175.509 174.600 -0.098 0.000 0.958 138 S CA 0.368 58.507 58.200 -0.101 0.000 0.920 138 S CB -0.807 62.312 63.200 -0.134 0.000 0.776 138 S HN 0.549 nan 8.310 nan 0.000 0.517 139 S N 0.651 116.265 115.700 -0.145 0.000 3.477 139 S HA -0.220 4.254 4.470 0.007 0.000 0.357 139 S C 0.204 174.873 174.600 0.115 0.000 1.083 139 S CA 0.797 58.969 58.200 -0.045 0.000 1.042 139 S CB -2.549 60.675 63.200 0.039 0.000 0.911 139 S HN 0.912 nan 8.310 nan 0.000 0.490 140 F N -1.871 118.168 119.950 0.150 0.000 3.069 140 F HA -0.260 4.268 4.527 0.002 0.000 0.285 140 F C 0.731 176.695 175.800 0.273 0.000 0.827 140 F CA 1.195 59.340 58.000 0.242 0.000 1.108 140 F CB -2.099 37.028 39.000 0.212 0.000 1.252 140 F HN 0.223 nan 8.300 nan 0.000 0.483 141 K N -0.068 120.463 120.400 0.217 0.000 2.110 141 K HA 0.499 4.823 4.320 0.007 0.000 0.263 141 K C -2.106 174.402 176.600 -0.152 0.000 0.975 141 K CA -1.613 54.746 56.287 0.121 0.000 0.895 141 K CB 0.994 33.514 32.500 0.034 0.000 1.060 141 K HN -0.105 nan 8.250 nan 0.000 0.448 142 P HA 0.089 nan 4.420 nan 0.000 0.271 142 P C -0.861 176.014 177.300 -0.710 0.000 1.226 142 P CA -0.029 62.539 63.100 -0.887 0.000 0.765 142 P CB 0.589 32.011 31.700 -0.464 0.000 0.835 143 Q N 1.837 121.045 119.800 -0.986 0.000 2.301 143 Q HA 0.559 4.903 4.340 0.007 0.000 0.267 143 Q C -0.292 175.248 176.000 -0.766 0.000 1.035 143 Q CA -0.324 54.952 55.803 -0.878 0.000 0.856 143 Q CB 2.304 30.252 28.738 -1.315 0.000 1.337 143 Q HN 0.357 nan 8.270 nan 0.000 0.450 144 T N 1.398 115.701 114.554 -0.419 0.000 2.893 144 T HA 0.670 5.024 4.350 0.007 0.000 0.293 144 T C -0.208 174.410 174.700 -0.137 0.000 1.027 144 T CA -0.452 61.501 62.100 -0.244 0.000 0.988 144 T CB 1.042 69.788 68.868 -0.204 0.000 1.043 144 T HN 0.353 nan 8.240 nan 0.000 0.461 145 I N 1.799 122.304 120.570 -0.109 0.000 2.465 145 I HA 0.511 4.685 4.170 0.007 0.000 0.291 145 I C -0.162 175.742 176.117 -0.354 0.000 1.014 145 I CA -0.560 60.604 61.300 -0.226 0.000 1.093 145 I CB 2.077 39.947 38.000 -0.217 0.000 1.267 145 I HN 0.488 nan 8.210 nan 0.000 0.431 146 S N 4.971 120.408 115.700 -0.438 0.000 2.500 146 S HA 0.706 5.180 4.470 0.007 0.000 0.301 146 S C -0.799 173.492 174.600 -0.515 0.000 1.092 146 S CA -0.444 57.536 58.200 -0.367 0.000 1.030 146 S CB 1.164 64.264 63.200 -0.167 0.000 1.031 146 S HN 0.259 nan 8.310 nan 0.000 0.483 147 F N 0.000 119.953 119.950 0.005 0.000 2.286 147 F HA 0.000 4.532 4.527 0.008 0.000 0.279 147 F CA 0.000 58.001 58.000 0.001 0.000 1.383 147 F CB 0.000 39.001 39.000 0.001 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574