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 1syx_1_C DATA FIRST_RESID 3 DATA SEQUENCE YMLPHLHNGW QVDQAILSEE DRVVVIRFGH DWDPTCMKMD EVLYSIAEKV DATA SEQUENCE KNFAVIYLVD ITEVPDFNKM YELYDPCTVM FFFRNKHIMI DLGTGNNNKI DATA SEQUENCE NWAMEDKQEM VDIIETVYRG ARKGRGLVVS PKDYS 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 176.026 175.900 0.210 0.000 1.272 3 Y CA 0.000 58.190 58.100 0.150 0.000 1.940 3 Y CB 0.000 38.545 38.460 0.141 0.000 1.050 4 M N 2.624 122.434 119.600 0.351 0.000 2.520 4 M HA 0.702 5.181 4.480 -0.002 0.000 0.283 4 M C -2.198 174.235 176.300 0.222 0.000 1.237 4 M CA -0.819 54.625 55.300 0.239 0.000 0.885 4 M CB 2.196 34.878 32.600 0.137 0.000 1.727 4 M HN 0.585 nan 8.290 nan 0.000 0.468 5 L N 3.673 125.010 121.223 0.191 0.000 2.426 5 L HA 0.436 4.775 4.340 -0.002 0.000 0.271 5 L C -1.922 174.993 176.870 0.076 0.000 1.169 5 L CA -1.655 53.224 54.840 0.066 0.000 0.836 5 L CB 0.401 42.446 42.059 -0.024 0.000 1.112 5 L HN 0.545 nan 8.230 nan 0.000 0.465 6 P HA 0.133 nan 4.420 nan 0.000 0.275 6 P C -1.110 176.212 177.300 0.038 0.000 1.228 6 P CA -0.009 63.142 63.100 0.084 0.000 0.786 6 P CB 0.678 32.389 31.700 0.019 0.000 0.927 7 H N 1.067 120.147 119.070 0.016 0.000 2.679 7 H HA 0.497 5.052 4.556 -0.002 0.000 0.367 7 H C -0.323 174.802 175.328 -0.338 0.000 1.162 7 H CA -0.860 55.099 56.048 -0.149 0.000 1.181 7 H CB 1.893 31.534 29.762 -0.202 0.000 1.693 7 H HN 0.257 nan 8.280 nan 0.000 0.538 8 L N 2.145 123.179 121.223 -0.316 0.000 2.341 8 L HA 0.259 4.598 4.340 -0.002 0.000 0.278 8 L C 0.496 177.158 176.870 -0.346 0.000 1.005 8 L CA -0.641 53.993 54.840 -0.343 0.000 0.818 8 L CB 1.786 43.668 42.059 -0.294 0.000 1.259 8 L HN 0.648 nan 8.230 nan 0.000 0.418 9 H N 1.473 120.591 119.070 0.081 0.000 2.755 9 H HA 0.236 4.791 4.556 -0.002 0.000 0.273 9 H C -0.634 174.762 175.328 0.114 0.000 1.055 9 H CA -0.105 56.004 56.048 0.102 0.000 1.191 9 H CB 0.598 30.416 29.762 0.092 0.000 1.536 9 H HN 0.717 nan 8.280 nan 0.000 0.529 10 N N -2.093 116.727 118.700 0.199 0.000 2.927 10 N HA 0.152 4.891 4.740 -0.002 0.000 0.248 10 N C 1.119 176.749 175.510 0.201 0.000 1.443 10 N CA -0.189 52.978 53.050 0.194 0.000 0.870 10 N CB 0.332 38.944 38.487 0.208 0.000 1.444 10 N HN -0.124 nan 8.380 nan 0.000 0.519 11 G N -0.386 108.520 108.800 0.177 0.000 2.469 11 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 11 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 11 G C 0.732 175.777 174.900 0.242 0.000 1.136 11 G CA 0.886 46.085 45.100 0.165 0.000 0.759 11 G HN 0.651 nan 8.290 nan 0.000 0.562 12 W N 1.111 122.434 121.300 0.038 0.000 2.381 12 W HA -0.015 4.644 4.660 -0.002 0.000 0.301 12 W C 2.729 179.253 176.519 0.009 0.000 1.205 12 W CA 1.514 58.872 57.345 0.022 0.000 1.285 12 W CB -0.174 29.290 29.460 0.006 0.000 1.133 12 W HN 0.287 nan 8.180 nan 0.000 0.521 13 Q N -0.280 119.494 119.800 -0.044 0.000 2.124 13 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 13 Q C 2.112 177.912 176.000 -0.333 0.000 0.977 13 Q CA 2.232 57.855 55.803 -0.300 0.000 0.850 13 Q CB -0.502 28.172 28.738 -0.108 0.000 0.901 13 Q HN 0.219 nan 8.270 nan 0.000 0.429 14 V N 1.301 121.122 119.914 -0.156 0.000 2.358 14 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 14 V C 1.569 177.514 176.094 -0.248 0.000 1.047 14 V CA 1.852 64.021 62.300 -0.218 0.000 1.035 14 V CB -0.489 31.307 31.823 -0.045 0.000 0.658 14 V HN 0.324 nan 8.190 nan 0.000 0.452 15 D N -0.359 119.993 120.400 -0.080 0.000 2.123 15 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 15 D C 2.361 178.518 176.300 -0.238 0.000 0.992 15 D CA 1.108 55.049 54.000 -0.099 0.000 0.833 15 D CB -0.216 40.593 40.800 0.015 0.000 0.954 15 D HN 0.364 nan 8.370 nan 0.000 0.455 16 Q N 0.291 119.859 119.800 -0.388 0.000 2.119 16 Q HA -0.002 4.337 4.340 -0.002 0.000 0.201 16 Q C 2.196 177.987 176.000 -0.349 0.000 0.972 16 Q CA 1.050 56.596 55.803 -0.428 0.000 0.847 16 Q CB -0.474 27.844 28.738 -0.699 0.000 0.903 16 Q HN 0.263 nan 8.270 nan 0.000 0.433 17 A N 0.804 123.372 122.820 -0.420 0.000 1.873 17 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 17 A C 2.189 179.604 177.584 -0.281 0.000 1.186 17 A CA 1.077 52.853 52.037 -0.435 0.000 0.616 17 A CB -0.655 17.829 19.000 -0.859 0.000 0.823 17 A HN 0.307 nan 8.150 nan 0.000 0.442 18 I N -0.901 119.475 120.570 -0.323 0.000 2.286 18 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 18 I C 2.256 178.274 176.117 -0.165 0.000 1.115 18 I CA 0.838 61.974 61.300 -0.274 0.000 1.392 18 I CB -0.198 37.505 38.000 -0.495 0.000 1.065 18 I HN 0.277 nan 8.210 nan 0.000 0.418 19 L N 0.573 121.696 121.223 -0.166 0.000 2.275 19 L HA -0.117 4.222 4.340 -0.002 0.000 0.215 19 L C 2.494 179.301 176.870 -0.104 0.000 1.119 19 L CA 1.757 56.527 54.840 -0.117 0.000 0.790 19 L CB -0.570 41.423 42.059 -0.109 0.000 0.919 19 L HN 0.307 nan 8.230 nan 0.000 0.443 20 S N -2.471 113.164 115.700 -0.110 0.000 2.548 20 S HA 0.138 4.607 4.470 -0.002 0.000 0.215 20 S C 0.497 175.065 174.600 -0.053 0.000 0.976 20 S CA -0.319 57.832 58.200 -0.082 0.000 0.908 20 S CB -0.159 62.986 63.200 -0.092 0.000 0.781 20 S HN 0.284 nan 8.310 nan 0.000 0.519 21 E N 1.651 121.818 120.200 -0.056 0.000 2.092 21 E HA 0.327 4.676 4.350 -0.002 0.000 0.271 21 E C -0.108 176.415 176.600 -0.129 0.000 0.919 21 E CA -0.334 56.041 56.400 -0.042 0.000 0.760 21 E CB 1.457 31.168 29.700 0.018 0.000 1.106 21 E HN 0.211 nan 8.360 nan 0.000 0.408 22 E N 1.101 121.240 120.200 -0.102 0.000 2.318 22 E HA -0.013 4.336 4.350 -0.002 0.000 0.193 22 E C -0.058 176.450 176.600 -0.153 0.000 0.998 22 E CA 0.721 57.025 56.400 -0.160 0.000 0.859 22 E CB 0.480 30.138 29.700 -0.070 0.000 0.812 22 E HN 0.402 nan 8.360 nan 0.000 0.492 23 D N -0.015 120.407 120.400 0.038 0.000 2.620 23 D HA 0.162 4.801 4.640 -0.002 0.000 0.260 23 D C -0.102 176.517 176.300 0.532 0.000 1.367 23 D CA -0.026 54.150 54.000 0.294 0.000 0.805 23 D CB 1.290 42.226 40.800 0.226 0.000 1.096 23 D HN -0.072 nan 8.370 nan 0.000 0.488 24 R N 0.300 121.084 120.500 0.473 0.000 2.698 24 R HA 0.428 4.767 4.340 -0.002 0.000 0.275 24 R C -0.641 176.016 176.300 0.594 0.000 1.001 24 R CA -0.811 55.591 56.100 0.503 0.000 0.896 24 R CB 2.767 33.191 30.300 0.205 0.000 1.218 24 R HN -0.205 nan 8.270 nan 0.000 0.462 25 V N 2.865 123.145 119.914 0.609 0.000 2.585 25 V HA 0.033 4.152 4.120 -0.002 0.000 0.296 25 V C 0.298 176.587 176.094 0.325 0.000 1.035 25 V CA -0.063 62.550 62.300 0.522 0.000 1.084 25 V CB 1.109 33.176 31.823 0.406 0.000 0.953 25 V HN 0.410 nan 8.190 nan 0.000 0.483 26 V N 6.496 126.611 119.914 0.335 0.000 2.385 26 V HA 0.232 4.351 4.120 -0.002 0.000 0.269 26 V C 0.110 176.355 176.094 0.253 0.000 1.043 26 V CA -0.322 62.133 62.300 0.260 0.000 0.906 26 V CB 1.411 33.376 31.823 0.235 0.000 0.995 26 V HN 0.609 nan 8.190 nan 0.000 0.467 27 V N 6.771 126.745 119.914 0.100 0.000 2.347 27 V HA 0.443 4.562 4.120 -0.002 0.000 0.280 27 V C -0.025 175.969 176.094 -0.167 0.000 1.021 27 V CA -0.400 61.859 62.300 -0.068 0.000 0.847 27 V CB 1.394 33.172 31.823 -0.075 0.000 0.990 27 V HN 0.584 nan 8.190 nan 0.000 0.444 28 I N 5.392 125.798 120.570 -0.274 0.000 2.362 28 I HA 0.494 4.663 4.170 -0.002 0.000 0.289 28 I C 0.165 175.918 176.117 -0.606 0.000 0.994 28 I CA -0.553 60.467 61.300 -0.467 0.000 1.158 28 I CB 1.682 39.287 38.000 -0.659 0.000 1.315 28 I HN 0.503 nan 8.210 nan 0.000 0.451 29 R N 6.883 127.058 120.500 -0.541 0.000 2.198 29 R HA 0.412 4.751 4.340 -0.002 0.000 0.339 29 R C -1.579 174.445 176.300 -0.461 0.000 1.020 29 R CA -0.451 55.392 56.100 -0.428 0.000 0.864 29 R CB 0.451 30.567 30.300 -0.307 0.000 1.105 29 R HN 0.333 nan 8.270 nan 0.000 0.463 30 F N 3.022 122.858 119.950 -0.190 0.000 2.410 30 F HA 0.541 5.067 4.527 -0.002 0.000 0.349 30 F C 1.310 176.988 175.800 -0.205 0.000 1.117 30 F CA 0.452 58.348 58.000 -0.175 0.000 1.104 30 F CB 2.017 40.937 39.000 -0.134 0.000 1.122 30 F HN 0.766 nan 8.300 nan 0.000 0.483 31 G N 2.277 111.011 108.800 -0.110 0.000 2.564 31 G HA2 0.170 4.129 3.960 -0.002 0.000 0.139 31 G HA3 0.170 4.129 3.960 -0.002 0.000 0.139 31 G C -1.684 172.799 174.900 -0.695 0.000 1.147 31 G CA -0.820 44.100 45.100 -0.301 0.000 1.031 31 G HN 0.553 nan 8.290 nan 0.000 0.482 32 H N -0.138 118.724 119.070 -0.347 0.000 2.996 32 H HA 0.359 4.914 4.556 -0.002 0.000 0.368 32 H C -0.307 174.751 175.328 -0.450 0.000 1.185 32 H CA -0.517 55.212 56.048 -0.532 0.000 1.160 32 H CB 2.408 31.352 29.762 -1.362 0.000 1.820 32 H HN 0.402 nan 8.280 nan 0.000 0.547 33 D N 1.227 121.567 120.400 -0.100 0.000 2.218 33 D HA -0.124 4.515 4.640 -0.002 0.000 0.204 33 D C 1.868 178.194 176.300 0.043 0.000 0.976 33 D CA 1.123 55.134 54.000 0.018 0.000 0.853 33 D CB 0.110 40.992 40.800 0.136 0.000 0.939 33 D HN 0.644 nan 8.370 nan 0.000 0.481 34 W N 0.732 122.104 121.300 0.121 0.000 3.047 34 W HA 0.158 4.817 4.660 -0.002 0.000 0.250 34 W C -0.177 176.381 176.519 0.064 0.000 1.314 34 W CA -0.535 56.853 57.345 0.072 0.000 1.540 34 W CB -0.757 28.731 29.460 0.047 0.000 1.127 34 W HN -0.141 nan 8.180 nan 0.000 0.679 35 D N 2.948 123.220 120.400 -0.214 0.000 2.312 35 D HA 0.092 4.731 4.640 -0.002 0.000 0.252 35 D C -1.011 175.285 176.300 -0.007 0.000 1.150 35 D CA -1.758 52.144 54.000 -0.164 0.000 0.870 35 D CB 1.838 42.394 40.800 -0.407 0.000 1.153 35 D HN -0.308 nan 8.370 nan 0.000 0.457 36 P HA -0.180 nan 4.420 nan 0.000 0.216 36 P C 1.048 178.366 177.300 0.030 0.000 1.150 36 P CA 1.235 64.370 63.100 0.059 0.000 0.843 36 P CB 0.106 31.853 31.700 0.078 0.000 0.787 37 T N -0.511 114.055 114.554 0.020 0.000 2.737 37 T HA -0.117 4.232 4.350 -0.002 0.000 0.265 37 T C 2.061 176.748 174.700 -0.020 0.000 1.038 37 T CA 1.488 63.596 62.100 0.014 0.000 1.144 37 T CB -1.247 67.637 68.868 0.026 0.000 0.866 37 T HN 0.127 nan 8.240 nan 0.000 0.434 38 C N 1.339 120.609 119.300 -0.049 0.000 2.413 38 C HA -0.055 4.404 4.460 -0.002 0.000 0.276 38 C C 2.824 177.782 174.990 -0.052 0.000 1.248 38 C CA 0.700 59.673 59.018 -0.075 0.000 1.742 38 C CB -1.215 26.456 27.740 -0.115 0.000 2.017 38 C HN 0.545 nan 8.230 nan 0.000 0.481 39 M N 0.376 119.960 119.600 -0.027 0.000 2.082 39 M HA -0.236 4.243 4.480 -0.002 0.000 0.258 39 M C 2.234 178.529 176.300 -0.008 0.000 1.069 39 M CA 1.958 57.254 55.300 -0.007 0.000 1.102 39 M CB -0.429 32.181 32.600 0.017 0.000 1.336 39 M HN 0.369 nan 8.290 nan 0.000 0.404 40 K N -0.614 119.785 120.400 -0.003 0.000 2.097 40 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 40 K C 1.863 178.453 176.600 -0.016 0.000 1.050 40 K CA 1.302 57.590 56.287 0.002 0.000 0.938 40 K CB -0.189 32.321 32.500 0.016 0.000 0.718 40 K HN 0.158 nan 8.250 nan 0.000 0.442 41 M N 1.458 121.032 119.600 -0.043 0.000 2.156 41 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 41 M C 0.857 177.117 176.300 -0.066 0.000 1.067 41 M CA 1.756 57.010 55.300 -0.078 0.000 1.131 41 M CB -0.085 32.443 32.600 -0.121 0.000 1.368 41 M HN -0.025 nan 8.290 nan 0.000 0.416 42 D N 0.090 120.457 120.400 -0.056 0.000 2.144 42 D HA -0.185 4.454 4.640 -0.002 0.000 0.199 42 D C 1.971 178.279 176.300 0.014 0.000 0.984 42 D CA 1.109 55.085 54.000 -0.040 0.000 0.834 42 D CB -0.368 40.408 40.800 -0.040 0.000 0.955 42 D HN 0.466 nan 8.370 nan 0.000 0.465 43 E N 0.623 120.833 120.200 0.017 0.000 2.077 43 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 43 E C 2.183 178.836 176.600 0.088 0.000 0.989 43 E CA 0.421 56.859 56.400 0.062 0.000 0.800 43 E CB 0.026 29.748 29.700 0.036 0.000 0.746 43 E HN 0.082 nan 8.360 nan 0.000 0.452 44 V N 1.248 121.181 119.914 0.032 0.000 2.307 44 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 44 V C 2.618 178.711 176.094 -0.003 0.000 1.045 44 V CA 1.352 63.658 62.300 0.011 0.000 1.024 44 V CB -0.417 31.395 31.823 -0.019 0.000 0.651 44 V HN 0.249 nan 8.190 nan 0.000 0.449 45 L N -1.295 119.918 121.223 -0.016 0.000 2.083 45 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 45 L C 2.468 179.324 176.870 -0.024 0.000 1.083 45 L CA 1.967 56.779 54.840 -0.047 0.000 0.752 45 L CB -0.699 41.309 42.059 -0.085 0.000 0.899 45 L HN 0.452 nan 8.230 nan 0.000 0.433 46 Y N 1.043 121.294 120.300 -0.081 0.000 2.145 46 Y HA -0.294 4.255 4.550 -0.002 0.000 0.286 46 Y C 2.843 178.707 175.900 -0.059 0.000 1.145 46 Y CA 1.727 59.789 58.100 -0.064 0.000 1.148 46 Y CB -0.305 38.135 38.460 -0.033 0.000 0.981 46 Y HN 0.235 nan 8.280 nan 0.000 0.507 47 S N 0.169 115.809 115.700 -0.100 0.000 2.489 47 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 47 S C 1.753 176.240 174.600 -0.188 0.000 0.995 47 S CA 0.972 59.058 58.200 -0.191 0.000 0.934 47 S CB -1.076 62.117 63.200 -0.011 0.000 0.771 47 S HN 0.701 nan 8.310 nan 0.000 0.522 48 I N -1.920 118.559 120.570 -0.152 0.000 3.941 48 I HA 0.507 4.676 4.170 -0.002 0.000 0.321 48 I C 2.205 178.204 176.117 -0.197 0.000 1.284 48 I CA 0.260 61.474 61.300 -0.143 0.000 1.226 48 I CB -0.327 37.618 38.000 -0.093 0.000 1.045 48 I HN 0.193 nan 8.210 nan 0.000 0.420 49 A N 1.787 124.468 122.820 -0.231 0.000 1.892 49 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 49 A C 2.301 179.725 177.584 -0.266 0.000 1.188 49 A CA 1.926 53.813 52.037 -0.250 0.000 0.631 49 A CB -0.587 18.270 19.000 -0.239 0.000 0.822 49 A HN 0.483 nan 8.150 nan 0.000 0.447 50 E N -0.257 119.784 120.200 -0.264 0.000 2.077 50 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 50 E C 2.031 178.507 176.600 -0.207 0.000 0.989 50 E CA 1.383 57.642 56.400 -0.234 0.000 0.800 50 E CB -0.263 29.299 29.700 -0.230 0.000 0.746 50 E HN 0.652 nan 8.360 nan 0.000 0.452 51 K N 0.229 120.516 120.400 -0.189 0.000 2.063 51 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 51 K C 2.035 178.512 176.600 -0.205 0.000 1.048 51 K CA 1.620 57.822 56.287 -0.143 0.000 0.928 51 K CB 0.010 32.451 32.500 -0.098 0.000 0.713 51 K HN 0.128 nan 8.250 nan 0.000 0.442 52 V N -0.810 118.880 119.914 -0.374 0.000 3.649 52 V HA 0.034 4.153 4.120 -0.002 0.000 0.275 52 V C 1.630 177.182 176.094 -0.903 0.000 1.281 52 V CA 0.704 62.477 62.300 -0.878 0.000 1.143 52 V CB -0.258 31.056 31.823 -0.848 0.000 0.892 52 V HN 0.269 nan 8.190 nan 0.000 0.441 53 K N 0.889 121.006 120.400 -0.471 0.000 2.218 53 K HA -0.239 4.080 4.320 -0.002 0.000 0.205 53 K C 1.648 178.083 176.600 -0.275 0.000 1.046 53 K CA 2.090 58.175 56.287 -0.337 0.000 0.933 53 K CB -0.633 31.728 32.500 -0.232 0.000 0.728 53 K HN 0.478 nan 8.250 nan 0.000 0.454 54 N N 0.563 119.119 118.700 -0.240 0.000 2.244 54 N HA -0.111 4.628 4.740 -0.002 0.000 0.183 54 N C 1.261 176.746 175.510 -0.042 0.000 1.016 54 N CA 1.522 54.529 53.050 -0.073 0.000 0.866 54 N CB -0.030 38.489 38.487 0.053 0.000 0.980 54 N HN 0.583 nan 8.380 nan 0.000 0.430 55 F N -2.265 117.533 119.950 -0.254 0.000 2.798 55 F HA 0.691 5.217 4.527 -0.001 0.000 0.328 55 F C 0.057 175.750 175.800 -0.178 0.000 1.098 55 F CA -0.851 56.894 58.000 -0.425 0.000 1.172 55 F CB 0.301 38.639 39.000 -1.102 0.000 1.072 55 F HN -0.146 nan 8.300 nan 0.000 0.555 56 A N 0.826 123.415 122.820 -0.385 0.000 2.547 56 A HA 0.709 5.028 4.320 -0.002 0.000 0.297 56 A C -1.848 175.603 177.584 -0.221 0.000 1.056 56 A CA -0.681 51.224 52.037 -0.220 0.000 0.688 56 A CB 1.673 20.497 19.000 -0.293 0.000 1.282 56 A HN 0.288 nan 8.150 nan 0.000 0.400 57 V N 3.012 122.844 119.914 -0.136 0.000 2.680 57 V HA 0.780 4.899 4.120 -0.002 0.000 0.309 57 V C -1.216 174.698 176.094 -0.300 0.000 1.052 57 V CA -0.743 61.407 62.300 -0.250 0.000 0.908 57 V CB 1.554 33.244 31.823 -0.223 0.000 1.001 57 V HN 0.727 nan 8.190 nan 0.000 0.431 58 I N 6.983 127.280 120.570 -0.455 0.000 2.418 58 I HA 0.497 4.666 4.170 -0.002 0.000 0.287 58 I C -1.375 174.403 176.117 -0.565 0.000 1.008 58 I CA -0.389 60.677 61.300 -0.390 0.000 1.104 58 I CB 1.671 39.507 38.000 -0.274 0.000 1.264 58 I HN 0.557 nan 8.210 nan 0.000 0.438 59 Y N 5.823 125.972 120.300 -0.251 0.000 2.446 59 Y HA 0.620 5.169 4.550 -0.002 0.000 0.345 59 Y C -0.334 175.319 175.900 -0.411 0.000 0.984 59 Y CA -0.919 56.996 58.100 -0.309 0.000 1.058 59 Y CB 1.792 40.077 38.460 -0.292 0.000 1.220 59 Y HN 0.255 nan 8.280 nan 0.000 0.455 60 L N 3.741 124.763 121.223 -0.336 0.000 2.317 60 L HA 0.730 5.069 4.340 -0.002 0.000 0.281 60 L C -0.973 175.707 176.870 -0.317 0.000 1.024 60 L CA -1.125 53.452 54.840 -0.438 0.000 0.810 60 L CB 1.430 43.080 42.059 -0.682 0.000 1.240 60 L HN 0.327 nan 8.230 nan 0.000 0.427 61 V N 1.775 121.531 119.914 -0.263 0.000 2.447 61 V HA 0.158 4.277 4.120 -0.002 0.000 0.292 61 V C -0.305 175.769 176.094 -0.033 0.000 1.021 61 V CA -0.665 61.561 62.300 -0.123 0.000 0.850 61 V CB 1.940 33.673 31.823 -0.149 0.000 1.005 61 V HN 0.731 nan 8.190 nan 0.000 0.426 62 D N 4.714 125.127 120.400 0.021 0.000 2.358 62 D HA 0.124 4.763 4.640 -0.002 0.000 0.258 62 D C 1.177 177.474 176.300 -0.005 0.000 1.223 62 D CA -0.198 53.783 54.000 -0.032 0.000 0.886 62 D CB 1.252 42.126 40.800 0.123 0.000 1.120 62 D HN 0.699 nan 8.370 nan 0.000 0.482 63 I N 1.023 121.489 120.570 -0.173 0.000 3.564 63 I HA -0.014 4.155 4.170 -0.002 0.000 0.294 63 I C 1.141 177.320 176.117 0.102 0.000 1.289 63 I CA -0.086 61.211 61.300 -0.006 0.000 1.325 63 I CB 0.103 38.082 38.000 -0.035 0.000 1.039 63 I HN 0.094 nan 8.210 nan 0.000 0.474 64 T N 0.319 114.990 114.554 0.195 0.000 2.953 64 T HA -0.041 4.308 4.350 -0.002 0.000 0.247 64 T C 1.693 176.513 174.700 0.199 0.000 1.029 64 T CA 0.929 63.200 62.100 0.286 0.000 1.144 64 T CB 0.035 69.174 68.868 0.450 0.000 0.870 64 T HN 0.445 nan 8.240 nan 0.000 0.446 65 E N 0.902 121.222 120.200 0.200 0.000 2.077 65 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 65 E C -0.175 176.515 176.600 0.150 0.000 0.989 65 E CA 0.895 57.400 56.400 0.174 0.000 0.800 65 E CB 0.268 30.092 29.700 0.206 0.000 0.746 65 E HN 0.191 nan 8.360 nan 0.000 0.452 66 V N 2.456 122.462 119.914 0.154 0.000 2.320 66 V HA 0.200 4.319 4.120 -0.002 0.000 0.268 66 V C -2.197 173.980 176.094 0.138 0.000 1.021 66 V CA -0.943 61.450 62.300 0.155 0.000 0.813 66 V CB 1.275 33.232 31.823 0.223 0.000 1.054 66 V HN 0.147 nan 8.190 nan 0.000 0.444 67 P HA 0.180 nan 4.420 nan 0.000 0.262 67 P C 0.399 177.651 177.300 -0.079 0.000 1.304 67 P CA 0.053 63.170 63.100 0.029 0.000 0.859 67 P CB 0.458 32.183 31.700 0.042 0.000 1.310 68 D N -0.441 119.839 120.400 -0.200 0.000 2.309 68 D HA -0.102 4.537 4.640 -0.002 0.000 0.212 68 D C 0.641 176.474 176.300 -0.779 0.000 0.968 68 D CA 1.269 54.948 54.000 -0.536 0.000 0.882 68 D CB -0.596 39.729 40.800 -0.792 0.000 0.918 68 D HN 0.315 nan 8.370 nan 0.000 0.503 69 F N -0.698 119.156 119.950 -0.161 0.000 2.706 69 F HA 0.257 4.783 4.527 -0.002 0.000 0.313 69 F C 1.566 177.161 175.800 -0.342 0.000 1.096 69 F CA -0.517 57.302 58.000 -0.301 0.000 1.219 69 F CB 0.076 38.912 39.000 -0.273 0.000 1.051 69 F HN -0.240 nan 8.300 nan 0.000 0.568 70 N N 1.355 119.975 118.700 -0.133 0.000 2.104 70 N HA -0.192 4.547 4.740 -0.002 0.000 0.190 70 N C 1.933 177.350 175.510 -0.156 0.000 1.024 70 N CA 1.357 54.310 53.050 -0.161 0.000 0.853 70 N CB -0.190 38.282 38.487 -0.025 0.000 1.008 70 N HN 0.345 nan 8.380 nan 0.000 0.424 71 K N 0.541 120.901 120.400 -0.066 0.000 2.021 71 K HA 0.019 4.338 4.320 -0.002 0.000 0.205 71 K C 2.118 178.674 176.600 -0.075 0.000 1.047 71 K CA 0.697 56.985 56.287 0.002 0.000 0.943 71 K CB -0.184 32.313 32.500 -0.005 0.000 0.725 71 K HN 0.022 nan 8.250 nan 0.000 0.439 72 M N -0.158 119.328 119.600 -0.190 0.000 2.108 72 M HA -0.229 4.250 4.480 -0.002 0.000 0.257 72 M C 0.780 176.913 176.300 -0.278 0.000 1.071 72 M CA 1.875 56.985 55.300 -0.315 0.000 1.093 72 M CB 0.003 32.264 32.600 -0.565 0.000 1.345 72 M HN 0.320 nan 8.290 nan 0.000 0.403 73 Y N -0.835 119.389 120.300 -0.127 0.000 2.481 73 Y HA 0.226 4.775 4.550 -0.002 0.000 0.247 73 Y C -0.060 175.686 175.900 -0.257 0.000 1.151 73 Y CA -0.637 57.347 58.100 -0.194 0.000 1.238 73 Y CB 0.607 38.903 38.460 -0.274 0.000 1.179 73 Y HN 0.234 nan 8.280 nan 0.000 0.524 74 E N 1.235 121.311 120.200 -0.207 0.000 2.257 74 E HA -0.209 4.140 4.350 -0.002 0.000 0.217 74 E C -0.902 175.126 176.600 -0.953 0.000 1.248 74 E CA 0.057 56.157 56.400 -0.500 0.000 0.691 74 E CB -1.453 28.236 29.700 -0.018 0.000 1.185 74 E HN 0.454 nan 8.360 nan 0.000 0.377 75 L N 1.468 122.032 121.223 -1.097 0.000 2.399 75 L HA 0.155 4.494 4.340 -0.002 0.000 0.257 75 L C 0.534 177.078 176.870 -0.542 0.000 1.236 75 L CA 0.184 54.641 54.840 -0.638 0.000 1.144 75 L CB -0.362 41.438 42.059 -0.431 0.000 1.379 75 L HN 0.310 nan 8.230 nan 0.000 0.414 76 Y N -1.999 118.324 120.300 0.038 0.000 2.500 76 Y HA 0.188 4.737 4.550 -0.002 0.000 0.246 76 Y C 0.726 176.665 175.900 0.064 0.000 1.146 76 Y CA -1.066 57.067 58.100 0.054 0.000 1.230 76 Y CB 0.773 39.262 38.460 0.048 0.000 1.214 76 Y HN 0.383 nan 8.280 nan 0.000 0.526 77 D N 2.213 122.697 120.400 0.140 0.000 2.313 77 D HA 0.073 4.712 4.640 -0.002 0.000 0.247 77 D C -1.555 174.803 176.300 0.096 0.000 1.094 77 D CA -1.251 52.819 54.000 0.116 0.000 0.925 77 D CB 1.282 42.138 40.800 0.094 0.000 1.188 77 D HN -0.016 nan 8.370 nan 0.000 0.430 78 P HA -0.124 nan 4.420 nan 0.000 0.216 78 P C 0.566 177.880 177.300 0.023 0.000 1.154 78 P CA 0.926 64.066 63.100 0.066 0.000 0.865 78 P CB 0.306 32.038 31.700 0.054 0.000 0.789 79 C N -0.981 118.327 119.300 0.013 0.000 2.431 79 C HA 0.616 5.075 4.460 -0.002 0.000 0.321 79 C C -0.908 174.065 174.990 -0.028 0.000 1.202 79 C CA -0.096 58.905 59.018 -0.029 0.000 1.398 79 C CB 0.578 28.288 27.740 -0.050 0.000 2.047 79 C HN 0.104 nan 8.230 nan 0.000 0.465 80 T N 5.038 119.572 114.554 -0.032 0.000 2.937 80 T HA 0.477 4.826 4.350 -0.002 0.000 0.297 80 T C -0.918 173.733 174.700 -0.082 0.000 0.991 80 T CA -0.354 61.729 62.100 -0.028 0.000 0.990 80 T CB 1.425 70.316 68.868 0.038 0.000 0.991 80 T HN 0.554 nan 8.240 nan 0.000 0.440 81 V N 4.984 124.768 119.914 -0.215 0.000 2.417 81 V HA 0.605 4.724 4.120 -0.002 0.000 0.291 81 V C -0.218 175.573 176.094 -0.505 0.000 1.024 81 V CA -0.568 61.497 62.300 -0.392 0.000 0.861 81 V CB 1.468 33.014 31.823 -0.462 0.000 0.985 81 V HN 0.848 nan 8.190 nan 0.000 0.436 82 M N 4.526 123.775 119.600 -0.587 0.000 2.591 82 M HA 0.654 5.133 4.480 -0.002 0.000 0.306 82 M C -1.582 174.213 176.300 -0.841 0.000 1.190 82 M CA -0.301 54.639 55.300 -0.600 0.000 0.889 82 M CB 2.763 35.154 32.600 -0.349 0.000 1.728 82 M HN 0.457 nan 8.290 nan 0.000 0.458 83 F N 1.296 121.000 119.950 -0.409 0.000 2.482 83 F HA 0.666 5.192 4.527 -0.001 0.000 0.331 83 F C -0.908 174.573 175.800 -0.532 0.000 1.115 83 F CA -0.524 57.296 58.000 -0.299 0.000 0.955 83 F CB 1.256 40.159 39.000 -0.161 0.000 1.136 83 F HN 0.295 nan 8.300 nan 0.000 0.452 84 F N 2.531 122.633 119.950 0.254 0.000 2.563 84 F HA 0.622 5.148 4.527 -0.002 0.000 0.316 84 F C -0.984 174.998 175.800 0.304 0.000 1.076 84 F CA -1.222 56.908 58.000 0.217 0.000 0.921 84 F CB 2.219 41.285 39.000 0.110 0.000 1.209 84 F HN 0.318 nan 8.300 nan 0.000 0.462 85 F N 2.230 122.333 119.950 0.254 0.000 2.607 85 F HA 0.483 5.009 4.527 -0.001 0.000 0.322 85 F C -0.048 175.829 175.800 0.128 0.000 1.176 85 F CA -0.947 57.151 58.000 0.163 0.000 0.977 85 F CB 1.214 40.271 39.000 0.095 0.000 1.242 85 F HN 0.541 nan 8.300 nan 0.000 0.465 86 R N 5.311 125.502 120.500 -0.516 0.000 3.188 86 R HA -0.347 3.992 4.340 -0.002 0.000 0.247 86 R C 0.633 176.891 176.300 -0.069 0.000 0.918 86 R CA 1.083 56.981 56.100 -0.337 0.000 0.629 86 R CB -1.678 28.395 30.300 -0.378 0.000 1.087 86 R HN 0.975 nan 8.270 nan 0.000 0.462 87 N N -0.984 117.715 118.700 -0.001 0.000 2.900 87 N HA -0.215 4.524 4.740 -0.002 0.000 0.240 87 N C -0.842 174.786 175.510 0.198 0.000 0.953 87 N CA 1.530 54.619 53.050 0.066 0.000 0.950 87 N CB -0.047 38.452 38.487 0.021 0.000 1.102 87 N HN 0.380 nan 8.380 nan 0.000 0.593 88 K N 1.126 121.675 120.400 0.248 0.000 2.213 88 K HA 0.112 4.431 4.320 -0.002 0.000 0.270 88 K C -0.407 176.427 176.600 0.389 0.000 1.002 88 K CA -0.537 55.924 56.287 0.290 0.000 0.868 88 K CB 1.236 33.850 32.500 0.190 0.000 1.093 88 K HN 0.169 nan 8.250 nan 0.000 0.454 89 H N 3.708 122.950 119.070 0.286 0.000 3.046 89 H HA 0.029 4.584 4.556 -0.002 0.000 0.303 89 H C -0.463 174.832 175.328 -0.055 0.000 1.002 89 H CA 0.057 56.082 56.048 -0.039 0.000 1.460 89 H CB 0.150 29.923 29.762 0.018 0.000 1.493 89 H HN 0.317 nan 8.280 nan 0.000 0.559 90 I N 7.400 127.734 120.570 -0.393 0.000 2.321 90 I HA 0.133 4.302 4.170 -0.002 0.000 0.291 90 I C 0.420 176.254 176.117 -0.472 0.000 0.998 90 I CA -0.412 60.701 61.300 -0.313 0.000 1.227 90 I CB 0.716 38.655 38.000 -0.102 0.000 1.368 90 I HN 0.653 nan 8.210 nan 0.000 0.466 91 M N 6.713 126.065 119.600 -0.413 0.000 2.250 91 M HA 0.489 4.968 4.480 -0.002 0.000 0.344 91 M C -0.282 175.936 176.300 -0.136 0.000 1.150 91 M CA -0.103 55.029 55.300 -0.281 0.000 1.147 91 M CB 1.321 33.811 32.600 -0.183 0.000 1.498 91 M HN 0.323 nan 8.290 nan 0.000 0.461 92 I N 1.059 121.596 120.570 -0.054 0.000 2.466 92 I HA 0.200 4.369 4.170 -0.002 0.000 0.289 92 I C -0.530 175.607 176.117 0.032 0.000 1.026 92 I CA -0.821 60.463 61.300 -0.027 0.000 1.078 92 I CB 1.881 39.867 38.000 -0.023 0.000 1.249 92 I HN 0.539 nan 8.210 nan 0.000 0.429 93 D N 6.839 127.254 120.400 0.025 0.000 2.359 93 D HA 0.207 4.846 4.640 -0.002 0.000 0.250 93 D C 0.433 176.795 176.300 0.103 0.000 1.264 93 D CA 0.130 54.163 54.000 0.055 0.000 0.911 93 D CB 0.959 41.775 40.800 0.027 0.000 1.056 93 D HN 0.449 nan 8.370 nan 0.000 0.499 94 L N 2.454 123.779 121.223 0.170 0.000 2.607 94 L HA 0.266 4.604 4.340 -0.002 0.000 0.228 94 L C 1.839 178.852 176.870 0.238 0.000 1.123 94 L CA 0.199 55.220 54.840 0.301 0.000 0.890 94 L CB 0.185 42.512 42.059 0.447 0.000 1.103 94 L HN 0.647 nan 8.230 nan 0.000 0.468 95 G N 0.280 109.157 108.800 0.129 0.000 2.143 95 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.248 95 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.248 95 G C 0.866 175.802 174.900 0.059 0.000 0.991 95 G CA 0.708 45.852 45.100 0.072 0.000 0.689 95 G HN 0.391 nan 8.290 nan 0.000 0.522 96 T N -3.072 111.529 114.554 0.079 0.000 3.069 96 T HA 0.476 4.825 4.350 -0.002 0.000 0.252 96 T C 2.321 177.047 174.700 0.043 0.000 1.053 96 T CA 1.553 63.676 62.100 0.037 0.000 0.964 96 T CB 0.567 69.446 68.868 0.019 0.000 1.005 96 T HN 2.132 nan 8.240 nan 0.000 0.532 97 G N 1.604 110.438 108.800 0.055 0.000 2.253 97 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.251 97 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.251 97 G C 0.038 174.980 174.900 0.069 0.000 0.998 97 G CA 0.039 45.171 45.100 0.053 0.000 0.621 97 G HN 0.757 nan 8.290 nan 0.000 0.524 98 N N 0.957 119.712 118.700 0.091 0.000 2.511 98 N HA 0.391 5.130 4.740 -0.002 0.000 0.249 98 N C 0.570 176.153 175.510 0.121 0.000 0.971 98 N CA -0.582 52.532 53.050 0.106 0.000 0.938 98 N CB 0.614 39.172 38.487 0.118 0.000 1.131 98 N HN 0.110 nan 8.380 nan 0.000 0.505 99 N N 2.291 121.050 118.700 0.099 0.000 2.398 99 N HA 0.052 4.790 4.740 -0.002 0.000 0.188 99 N C 0.495 176.056 175.510 0.086 0.000 1.122 99 N CA 0.086 53.186 53.050 0.084 0.000 0.866 99 N CB 0.261 38.778 38.487 0.048 0.000 0.970 99 N HN 0.518 nan 8.380 nan 0.000 0.462 100 N N 1.087 119.864 118.700 0.130 0.000 2.376 100 N HA -0.027 4.712 4.740 -0.002 0.000 0.177 100 N C 0.273 175.881 175.510 0.164 0.000 1.024 100 N CA 0.828 54.005 53.050 0.212 0.000 0.893 100 N CB 0.539 39.144 38.487 0.197 0.000 0.980 100 N HN 0.447 nan 8.380 nan 0.000 0.439 101 K N -0.360 120.102 120.400 0.103 0.000 2.597 101 K HA 0.343 4.662 4.320 -0.002 0.000 0.282 101 K C -1.434 175.183 176.600 0.029 0.000 0.975 101 K CA -0.593 55.712 56.287 0.030 0.000 0.867 101 K CB 1.099 33.583 32.500 -0.026 0.000 1.465 101 K HN -0.213 nan 8.250 nan 0.000 0.417 102 I N 2.104 122.602 120.570 -0.120 0.000 2.297 102 I HA 0.144 4.313 4.170 -0.002 0.000 0.291 102 I C 0.474 176.414 176.117 -0.294 0.000 1.033 102 I CA -0.543 60.525 61.300 -0.387 0.000 1.253 102 I CB 0.578 38.199 38.000 -0.631 0.000 1.396 102 I HN 0.748 nan 8.210 nan 0.000 0.476 103 N N 5.398 124.074 118.700 -0.041 0.000 2.282 103 N HA 0.169 4.908 4.740 -0.002 0.000 0.240 103 N C -0.685 174.954 175.510 0.215 0.000 1.182 103 N CA -0.761 52.338 53.050 0.082 0.000 0.874 103 N CB 0.443 39.015 38.487 0.141 0.000 1.126 103 N HN 0.633 nan 8.380 nan 0.000 0.516 104 W N -0.833 120.438 121.300 -0.048 0.000 2.950 104 W HA 0.773 5.432 4.660 -0.002 0.000 0.340 104 W C -1.285 175.201 176.519 -0.054 0.000 1.139 104 W CA -1.565 55.754 57.345 -0.043 0.000 1.188 104 W CB 0.949 30.382 29.460 -0.045 0.000 1.426 104 W HN -0.108 nan 8.180 nan 0.000 0.531 105 A N 5.035 127.889 122.820 0.057 0.000 2.539 105 A HA 0.488 4.807 4.320 -0.002 0.000 0.306 105 A C -0.141 177.458 177.584 0.024 0.000 1.392 105 A CA -0.589 51.424 52.037 -0.040 0.000 1.060 105 A CB -0.842 18.170 19.000 0.019 0.000 1.134 105 A HN 0.783 nan 8.150 nan 0.000 0.542 106 M N 1.086 120.592 119.600 -0.157 0.000 2.113 106 M HA 0.509 4.988 4.480 -0.002 0.000 0.352 106 M C -0.343 175.956 176.300 -0.001 0.000 1.170 106 M CA 0.197 55.498 55.300 0.002 0.000 1.053 106 M CB 0.921 33.480 32.600 -0.069 0.000 1.601 106 M HN 0.457 nan 8.290 nan 0.000 0.459 107 E N 0.823 121.058 120.200 0.059 0.000 2.465 107 E HA 0.086 4.435 4.350 -0.002 0.000 0.195 107 E C -0.626 176.004 176.600 0.051 0.000 1.028 107 E CA -0.074 56.352 56.400 0.042 0.000 0.899 107 E CB 0.403 30.133 29.700 0.050 0.000 1.032 107 E HN 0.694 nan 8.360 nan 0.000 0.468 108 D N 1.192 121.633 120.400 0.069 0.000 2.393 108 D HA 0.042 4.681 4.640 -0.002 0.000 0.232 108 D C 0.556 176.886 176.300 0.051 0.000 1.192 108 D CA 0.074 54.117 54.000 0.072 0.000 0.882 108 D CB 0.708 41.574 40.800 0.110 0.000 1.038 108 D HN -0.015 nan 8.370 nan 0.000 0.499 109 K N 2.149 122.569 120.400 0.033 0.000 2.009 109 K HA -0.236 4.083 4.320 -0.002 0.000 0.210 109 K C 1.741 178.353 176.600 0.020 0.000 1.049 109 K CA 1.211 57.508 56.287 0.017 0.000 0.929 109 K CB 0.094 32.599 32.500 0.008 0.000 0.714 109 K HN 0.222 nan 8.250 nan 0.000 0.440 110 Q N 1.307 121.123 119.800 0.026 0.000 2.124 110 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 110 Q C 1.628 177.653 176.000 0.041 0.000 0.977 110 Q CA 1.623 57.443 55.803 0.027 0.000 0.850 110 Q CB -0.026 28.726 28.738 0.023 0.000 0.901 110 Q HN 0.294 nan 8.270 nan 0.000 0.429 111 E N -1.030 119.207 120.200 0.061 0.000 2.085 111 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 111 E C 1.719 178.368 176.600 0.081 0.000 0.994 111 E CA 1.425 57.881 56.400 0.094 0.000 0.801 111 E CB -0.085 29.710 29.700 0.159 0.000 0.743 111 E HN 0.321 nan 8.360 nan 0.000 0.453 112 M N -0.066 119.567 119.600 0.054 0.000 2.175 112 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 112 M C 1.902 178.223 176.300 0.034 0.000 1.063 112 M CA 1.112 56.431 55.300 0.031 0.000 1.119 112 M CB 0.072 32.674 32.600 0.003 0.000 1.377 112 M HN -0.045 nan 8.290 nan 0.000 0.415 113 V N 0.709 120.645 119.914 0.036 0.000 2.295 113 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 113 V C 1.909 178.048 176.094 0.074 0.000 1.049 113 V CA 2.184 64.521 62.300 0.062 0.000 1.024 113 V CB -1.011 30.846 31.823 0.056 0.000 0.648 113 V HN 0.423 nan 8.190 nan 0.000 0.447 114 D N -0.196 120.227 120.400 0.039 0.000 2.144 114 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 114 D C 2.053 178.344 176.300 -0.016 0.000 0.984 114 D CA 1.231 55.237 54.000 0.010 0.000 0.834 114 D CB -0.162 40.644 40.800 0.010 0.000 0.955 114 D HN 0.407 nan 8.370 nan 0.000 0.465 115 I N 0.715 121.274 120.570 -0.017 0.000 2.142 115 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 115 I C 2.407 178.403 176.117 -0.203 0.000 1.078 115 I CA 0.789 62.029 61.300 -0.101 0.000 1.343 115 I CB -0.094 37.854 38.000 -0.087 0.000 1.046 115 I HN -0.071 nan 8.210 nan 0.000 0.405 116 I N 0.405 120.904 120.570 -0.118 0.000 2.208 116 I HA -0.333 3.836 4.170 -0.002 0.000 0.245 116 I C 2.584 178.745 176.117 0.073 0.000 1.097 116 I CA 1.576 62.841 61.300 -0.058 0.000 1.363 116 I CB -0.431 37.633 38.000 0.107 0.000 1.051 116 I HN 0.327 nan 8.210 nan 0.000 0.413 117 E N 0.544 120.801 120.200 0.095 0.000 2.110 117 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 117 E C 2.035 178.583 176.600 -0.087 0.000 0.988 117 E CA 1.823 58.180 56.400 -0.071 0.000 0.804 117 E CB 0.093 29.683 29.700 -0.183 0.000 0.745 117 E HN 0.438 nan 8.360 nan 0.000 0.458 118 T N 0.393 114.886 114.554 -0.102 0.000 2.737 118 T HA -0.117 4.232 4.350 -0.002 0.000 0.265 118 T C 1.961 176.565 174.700 -0.160 0.000 1.038 118 T CA 1.244 63.269 62.100 -0.124 0.000 1.144 118 T CB -0.232 68.565 68.868 -0.117 0.000 0.866 118 T HN 0.022 nan 8.240 nan 0.000 0.434 119 V N 0.715 120.503 119.914 -0.210 0.000 2.287 119 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 119 V C 2.047 178.011 176.094 -0.217 0.000 1.053 119 V CA 1.817 63.966 62.300 -0.252 0.000 1.027 119 V CB -0.783 30.795 31.823 -0.407 0.000 0.646 119 V HN 0.493 nan 8.190 nan 0.000 0.447 120 Y N 1.353 121.492 120.300 -0.268 0.000 2.097 120 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 120 Y C 2.761 178.414 175.900 -0.410 0.000 1.152 120 Y CA 2.020 59.909 58.100 -0.351 0.000 1.136 120 Y CB -0.280 38.085 38.460 -0.158 0.000 0.975 120 Y HN 0.095 nan 8.280 nan 0.000 0.498 121 R N -0.427 119.915 120.500 -0.264 0.000 2.081 121 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 121 R C 2.587 178.692 176.300 -0.324 0.000 1.131 121 R CA 1.148 57.063 56.100 -0.308 0.000 0.960 121 R CB -0.972 29.235 30.300 -0.153 0.000 0.856 121 R HN 0.534 nan 8.270 nan 0.000 0.436 122 G N 0.893 109.531 108.800 -0.269 0.000 2.433 122 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 122 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 122 G C 1.583 176.328 174.900 -0.258 0.000 1.186 122 G CA 0.771 45.739 45.100 -0.219 0.000 0.779 122 G HN 0.402 nan 8.290 nan 0.000 0.543 123 A N 0.412 123.014 122.820 -0.364 0.000 1.933 123 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 123 A C 2.357 179.714 177.584 -0.379 0.000 1.175 123 A CA 1.713 53.537 52.037 -0.356 0.000 0.628 123 A CB -0.444 18.268 19.000 -0.481 0.000 0.814 123 A HN 0.333 nan 8.150 nan 0.000 0.444 124 R N -0.209 119.895 120.500 -0.661 0.000 2.127 124 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 124 R C 0.970 177.162 176.300 -0.180 0.000 1.134 124 R CA 1.448 57.300 56.100 -0.412 0.000 0.975 124 R CB -0.122 29.808 30.300 -0.617 0.000 0.865 124 R HN 0.435 nan 8.270 nan 0.000 0.447 125 K N -0.750 119.538 120.400 -0.186 0.000 2.469 125 K HA 0.115 4.434 4.320 -0.002 0.000 0.201 125 K C 0.547 177.106 176.600 -0.067 0.000 1.028 125 K CA 0.529 56.752 56.287 -0.107 0.000 1.170 125 K CB 0.948 33.382 32.500 -0.110 0.000 0.874 125 K HN 0.373 nan 8.250 nan 0.000 0.507 126 G N 2.190 110.962 108.800 -0.048 0.000 2.162 126 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.260 126 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.260 126 G C -0.050 174.838 174.900 -0.019 0.000 0.976 126 G CA -0.149 44.946 45.100 -0.008 0.000 0.655 126 G HN 0.263 nan 8.290 nan 0.000 0.533 127 R N 0.118 120.585 120.500 -0.054 0.000 2.543 127 R HA 0.422 4.761 4.340 -0.002 0.000 0.277 127 R C 1.407 177.679 176.300 -0.047 0.000 1.074 127 R CA 0.423 56.490 56.100 -0.056 0.000 1.076 127 R CB 0.991 31.242 30.300 -0.082 0.000 0.993 127 R HN 0.313 nan 8.270 nan 0.000 0.459 128 G N 1.793 110.570 108.800 -0.038 0.000 3.126 128 G HA2 0.147 4.106 3.960 -0.002 0.000 0.224 128 G HA3 0.147 4.106 3.960 -0.002 0.000 0.224 128 G C -0.152 174.699 174.900 -0.082 0.000 1.142 128 G CA 0.070 45.144 45.100 -0.043 0.000 0.759 128 G HN 0.391 nan 8.290 nan 0.000 0.550 129 L N -0.089 121.088 121.223 -0.076 0.000 2.445 129 L HA 0.854 5.193 4.340 -0.002 0.000 0.262 129 L C -1.520 175.301 176.870 -0.082 0.000 0.974 129 L CA -0.971 53.821 54.840 -0.081 0.000 0.822 129 L CB 2.531 44.558 42.059 -0.053 0.000 1.339 129 L HN -0.144 nan 8.230 nan 0.000 0.409 130 V N 4.022 123.883 119.914 -0.089 0.000 3.078 130 V HA 0.659 4.778 4.120 -0.002 0.000 0.311 130 V C -1.046 175.010 176.094 -0.063 0.000 1.138 130 V CA -0.584 61.661 62.300 -0.090 0.000 1.007 130 V CB 2.854 34.598 31.823 -0.132 0.000 1.045 130 V HN 0.606 nan 8.190 nan 0.000 0.432 131 V N 3.481 123.364 119.914 -0.051 0.000 2.427 131 V HA 0.448 4.567 4.120 -0.002 0.000 0.286 131 V C 0.338 176.420 176.094 -0.020 0.000 1.034 131 V CA -0.413 61.873 62.300 -0.024 0.000 0.893 131 V CB 1.860 33.669 31.823 -0.022 0.000 0.982 131 V HN 1.017 nan 8.190 nan 0.000 0.452 132 S N 4.774 120.488 115.700 0.024 0.000 2.549 132 S HA 0.263 4.732 4.470 -0.002 0.000 0.279 132 S C -1.594 173.020 174.600 0.024 0.000 1.321 132 S CA -0.882 57.352 58.200 0.056 0.000 1.054 132 S CB 1.028 64.349 63.200 0.202 0.000 0.899 132 S HN 0.576 nan 8.310 nan 0.000 0.497 133 P HA -0.106 nan 4.420 nan 0.000 0.217 133 P C 0.206 177.467 177.300 -0.065 0.000 1.151 133 P CA 1.323 64.408 63.100 -0.026 0.000 0.849 133 P CB 0.172 31.862 31.700 -0.017 0.000 0.787 134 K N 0.273 120.607 120.400 -0.110 0.000 2.182 134 K HA 0.141 4.460 4.320 -0.002 0.000 0.262 134 K C -0.604 175.726 176.600 -0.449 0.000 0.957 134 K CA -0.717 55.395 56.287 -0.292 0.000 0.842 134 K CB 0.752 33.013 32.500 -0.399 0.000 1.099 134 K HN -0.219 nan 8.250 nan 0.000 0.438 135 D N 3.156 123.344 120.400 -0.355 0.000 2.343 135 D HA 0.017 4.656 4.640 -0.002 0.000 0.255 135 D C -0.645 175.411 176.300 -0.406 0.000 1.187 135 D CA 0.112 53.954 54.000 -0.265 0.000 0.875 135 D CB 0.401 41.119 40.800 -0.136 0.000 1.136 135 D HN 0.442 nan 8.370 nan 0.000 0.469 136 Y N 2.923 123.224 120.300 0.002 0.000 2.955 136 Y HA 0.115 4.664 4.550 -0.001 0.000 0.386 136 Y C 1.261 177.079 175.900 -0.136 0.000 1.069 136 Y CA -0.177 57.879 58.100 -0.075 0.000 1.764 136 Y CB -0.587 37.815 38.460 -0.098 0.000 1.646 136 Y HN 0.517 nan 8.280 nan 0.000 0.486 137 S N 0.000 115.680 115.700 -0.034 0.000 2.498 137 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 137 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 137 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517