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 3kmv_1_E DATA FIRST_RESID 7 DATA SEQUENCE PITKAKFQSY NYPNMYIRHA NFDARIDENV TPEMDSQWEL VPGLANSGDG DATA SEQUENCE YVSIQSVNYP GYYLRHSNYD LSLEKNDGTS LFAESATFKI VPGLADPSYI DATA SEQUENCE SFQSYNFPTR YIRHYNYLLR LDEIVTELDR QDATFKIISE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.367 177.300 0.111 0.000 1.155 7 P CA 0.000 63.171 63.100 0.118 0.000 0.800 7 P CB 0.000 31.769 31.700 0.115 0.000 0.726 8 I N 0.030 120.680 120.570 0.132 0.000 2.206 8 I HA 0.034 4.191 4.170 -0.022 0.000 0.239 8 I C 0.840 177.027 176.117 0.118 0.000 1.078 8 I CA 1.651 63.024 61.300 0.123 0.000 1.367 8 I CB -0.059 38.027 38.000 0.143 0.000 1.078 8 I HN 0.687 nan 8.210 nan 0.000 0.413 9 T N -1.867 112.772 114.554 0.142 0.000 2.769 9 T HA 0.358 4.695 4.350 -0.022 0.000 0.306 9 T C -0.827 173.955 174.700 0.136 0.000 1.400 9 T CA -0.990 61.185 62.100 0.124 0.000 1.007 9 T CB 2.550 71.498 68.868 0.133 0.000 1.392 9 T HN -0.011 nan 8.240 nan 0.000 0.500 10 K N 0.216 120.672 120.400 0.094 0.000 2.182 10 K HA 0.800 5.107 4.320 -0.022 0.000 0.262 10 K C -1.023 175.597 176.600 0.034 0.000 0.957 10 K CA -0.627 55.704 56.287 0.073 0.000 0.842 10 K CB 1.242 33.761 32.500 0.032 0.000 1.099 10 K HN 1.041 nan 8.250 nan 0.000 0.438 11 A N 3.285 126.096 122.820 -0.015 0.000 2.610 11 A HA 0.517 4.824 4.320 -0.022 0.000 0.291 11 A C -1.610 175.787 177.584 -0.312 0.000 1.086 11 A CA -0.974 50.971 52.037 -0.153 0.000 0.677 11 A CB 1.315 20.216 19.000 -0.165 0.000 1.278 11 A HN 0.698 nan 8.150 nan 0.000 0.414 12 K N -0.394 119.828 120.400 -0.296 0.000 2.258 12 K HA 0.745 5.052 4.320 -0.022 0.000 0.236 12 K C -1.750 174.647 176.600 -0.339 0.000 1.008 12 K CA -0.380 55.763 56.287 -0.241 0.000 0.869 12 K CB 1.318 33.801 32.500 -0.027 0.000 1.171 12 K HN 0.427 nan 8.250 nan 0.000 0.447 13 F N 1.298 121.535 119.950 0.480 0.000 2.445 13 F HA 0.258 4.770 4.527 -0.024 0.000 0.348 13 F C 0.116 176.187 175.800 0.451 0.000 1.125 13 F CA -0.697 57.540 58.000 0.396 0.000 0.983 13 F CB 1.734 40.838 39.000 0.173 0.000 1.198 13 F HN 0.321 nan 8.300 nan 0.000 0.436 14 Q N 2.006 122.129 119.800 0.540 0.000 2.257 14 Q HA 0.393 4.721 4.340 -0.022 0.000 0.255 14 Q C 0.037 176.232 176.000 0.325 0.000 0.920 14 Q CA -0.507 55.357 55.803 0.102 0.000 0.927 14 Q CB 1.651 30.398 28.738 0.016 0.000 1.229 14 Q HN 0.670 nan 8.270 nan 0.000 0.433 15 S N 2.927 118.725 115.700 0.164 0.000 2.549 15 S HA -0.077 4.380 4.470 -0.022 0.000 0.286 15 S C 0.639 175.239 174.600 -0.001 0.000 1.314 15 S CA -0.117 58.118 58.200 0.060 0.000 1.062 15 S CB 0.320 63.495 63.200 -0.042 0.000 0.865 15 S HN 0.756 nan 8.310 nan 0.000 0.498 16 Y N 5.311 125.476 120.300 -0.225 0.000 2.145 16 Y HA -0.158 4.378 4.550 -0.022 0.000 0.286 16 Y C 1.996 177.751 175.900 -0.242 0.000 1.145 16 Y CA 2.520 60.442 58.100 -0.297 0.000 1.148 16 Y CB -0.193 37.964 38.460 -0.506 0.000 0.981 16 Y HN 0.881 nan 8.280 nan 0.000 0.507 17 N N -2.075 116.556 118.700 -0.116 0.000 2.356 17 N HA -0.059 4.668 4.740 -0.022 0.000 0.178 17 N C -0.869 174.329 175.510 -0.520 0.000 1.075 17 N CA 0.456 53.335 53.050 -0.284 0.000 0.889 17 N CB -0.534 37.887 38.487 -0.110 0.000 0.999 17 N HN 0.362 nan 8.380 nan 0.000 0.464 18 Y N 1.119 121.322 120.300 -0.162 0.000 2.748 18 Y HA 0.416 4.954 4.550 -0.021 0.000 0.359 18 Y C -1.807 173.983 175.900 -0.182 0.000 1.030 18 Y CA -1.959 56.034 58.100 -0.179 0.000 1.169 18 Y CB 1.880 40.193 38.460 -0.244 0.000 1.127 18 Y HN -0.002 nan 8.280 nan 0.000 0.644 19 P HA -0.076 nan 4.420 nan 0.000 0.242 19 P C 0.340 177.573 177.300 -0.111 0.000 1.197 19 P CA 0.886 63.920 63.100 -0.109 0.000 0.765 19 P CB 0.313 31.953 31.700 -0.100 0.000 0.936 20 N N -0.874 117.794 118.700 -0.053 0.000 2.230 20 N HA 0.062 4.789 4.740 -0.022 0.000 0.202 20 N C 0.263 175.777 175.510 0.008 0.000 1.119 20 N CA 0.015 53.081 53.050 0.026 0.000 0.851 20 N CB -0.303 38.239 38.487 0.093 0.000 0.990 20 N HN 0.170 nan 8.380 nan 0.000 0.497 21 M N 0.316 119.815 119.600 -0.169 0.000 2.578 21 M HA 0.417 4.884 4.480 -0.022 0.000 0.321 21 M C -1.377 174.717 176.300 -0.344 0.000 1.182 21 M CA -0.715 54.530 55.300 -0.092 0.000 0.965 21 M CB 1.797 34.377 32.600 -0.034 0.000 1.694 21 M HN -0.144 nan 8.290 nan 0.000 0.461 22 Y N 0.417 120.826 120.300 0.181 0.000 2.553 22 Y HA 0.512 5.049 4.550 -0.022 0.000 0.347 22 Y C -0.243 175.807 175.900 0.251 0.000 1.019 22 Y CA -0.932 57.312 58.100 0.238 0.000 1.032 22 Y CB 1.430 40.004 38.460 0.190 0.000 1.284 22 Y HN 0.514 nan 8.280 nan 0.000 0.466 23 I N 3.938 124.768 120.570 0.432 0.000 2.668 23 I HA 0.110 4.267 4.170 -0.022 0.000 0.285 23 I C -0.183 176.254 176.117 0.532 0.000 1.168 23 I CA 0.406 61.901 61.300 0.325 0.000 1.424 23 I CB 0.256 38.312 38.000 0.094 0.000 1.377 23 I HN 0.644 nan 8.210 nan 0.000 0.560 24 R N 4.397 125.151 120.500 0.423 0.000 2.799 24 R HA 0.555 4.882 4.340 -0.022 0.000 0.270 24 R C -1.149 175.381 176.300 0.383 0.000 1.010 24 R CA -1.047 55.297 56.100 0.407 0.000 0.916 24 R CB 0.810 31.202 30.300 0.155 0.000 1.228 24 R HN 0.621 nan 8.270 nan 0.000 0.469 25 H N -0.387 118.845 119.070 0.270 0.000 2.463 25 H HA 0.877 5.425 4.556 -0.014 0.000 0.332 25 H C -1.173 174.139 175.328 -0.025 0.000 1.127 25 H CA -0.780 55.347 56.048 0.131 0.000 1.238 25 H CB 2.063 31.892 29.762 0.112 0.000 1.478 25 H HN 0.938 nan 8.280 nan 0.000 0.499 26 A N 2.990 125.808 122.820 -0.002 0.000 2.456 26 A HA 0.420 4.727 4.320 -0.022 0.000 0.288 26 A C -0.472 177.080 177.584 -0.052 0.000 1.042 26 A CA -0.905 51.078 52.037 -0.090 0.000 0.738 26 A CB 0.434 19.398 19.000 -0.060 0.000 1.266 26 A HN 0.908 nan 8.150 nan 0.000 0.407 27 N N 0.851 119.470 118.700 -0.134 0.000 2.747 27 N HA -0.217 4.510 4.740 -0.022 0.000 0.249 27 N C 0.034 175.639 175.510 0.158 0.000 1.107 27 N CA 1.603 54.644 53.050 -0.016 0.000 0.707 27 N CB -1.647 36.878 38.487 0.063 0.000 1.054 27 N HN 1.311 nan 8.380 nan 0.000 0.555 28 F N -2.287 117.681 119.950 0.030 0.000 2.935 28 F HA -0.310 4.223 4.527 0.010 0.000 0.317 28 F C 0.628 176.479 175.800 0.086 0.000 0.699 28 F CA 1.143 59.163 58.000 0.033 0.000 1.127 28 F CB -1.259 37.746 39.000 0.009 0.000 1.491 28 F HN 0.124 nan 8.300 nan 0.000 0.337 29 D N 0.839 121.353 120.400 0.190 0.000 2.264 29 D HA 0.606 5.233 4.640 -0.022 0.000 0.249 29 D C 0.354 176.755 176.300 0.168 0.000 1.070 29 D CA 0.406 54.501 54.000 0.158 0.000 0.912 29 D CB 1.635 42.506 40.800 0.118 0.000 1.193 29 D HN 0.193 nan 8.370 nan 0.000 0.427 30 A N 2.266 125.177 122.820 0.153 0.000 2.304 30 A HA 0.682 4.989 4.320 -0.022 0.000 0.323 30 A C 0.102 177.766 177.584 0.133 0.000 1.195 30 A CA -0.617 51.511 52.037 0.152 0.000 0.826 30 A CB 0.920 19.969 19.000 0.082 0.000 1.184 30 A HN 0.677 nan 8.150 nan 0.000 0.496 31 R N 1.158 121.751 120.500 0.155 0.000 2.781 31 R HA 0.760 5.087 4.340 -0.022 0.000 0.268 31 R C -1.031 175.387 176.300 0.196 0.000 1.047 31 R CA -0.822 55.383 56.100 0.176 0.000 0.925 31 R CB 0.874 31.273 30.300 0.165 0.000 1.246 31 R HN 0.763 nan 8.270 nan 0.000 0.456 32 I N -1.900 118.803 120.570 0.223 0.000 2.750 32 I HA 0.699 4.856 4.170 -0.022 0.000 0.308 32 I C -1.055 175.218 176.117 0.259 0.000 1.016 32 I CA -0.734 60.693 61.300 0.212 0.000 1.098 32 I CB 2.192 40.264 38.000 0.118 0.000 1.279 32 I HN 0.426 nan 8.210 nan 0.000 0.454 33 D N 1.517 122.059 120.400 0.236 0.000 2.623 33 D HA 0.224 4.851 4.640 -0.022 0.000 0.241 33 D C -1.486 174.949 176.300 0.226 0.000 1.241 33 D CA -0.365 53.774 54.000 0.231 0.000 0.788 33 D CB 2.440 43.323 40.800 0.138 0.000 1.413 33 D HN 0.827 nan 8.370 nan 0.000 0.429 34 E N -0.161 120.158 120.200 0.200 0.000 2.250 34 E HA 0.418 4.755 4.350 -0.022 0.000 0.265 34 E C -0.319 176.364 176.600 0.137 0.000 1.033 34 E CA -0.599 55.919 56.400 0.197 0.000 0.888 34 E CB 0.816 30.611 29.700 0.159 0.000 1.151 34 E HN 0.233 nan 8.360 nan 0.000 0.412 35 N N -0.224 118.549 118.700 0.121 0.000 2.725 35 N HA -0.150 4.577 4.740 -0.022 0.000 0.251 35 N C -0.880 174.644 175.510 0.023 0.000 1.031 35 N CA 0.619 53.700 53.050 0.052 0.000 0.720 35 N CB -1.590 36.921 38.487 0.040 0.000 0.930 35 N HN 0.371 nan 8.380 nan 0.000 0.543 36 V N 1.108 121.036 119.914 0.024 0.000 2.425 36 V HA 0.064 4.171 4.120 -0.022 0.000 0.276 36 V C 0.908 176.964 176.094 -0.063 0.000 1.017 36 V CA 0.587 62.885 62.300 -0.005 0.000 1.062 36 V CB 0.744 32.563 31.823 -0.008 0.000 0.997 36 V HN 0.275 nan 8.190 nan 0.000 0.476 37 T N 8.337 122.850 114.554 -0.068 0.000 2.824 37 T HA 0.458 4.795 4.350 -0.022 0.000 0.282 37 T C -2.368 172.268 174.700 -0.107 0.000 0.993 37 T CA -0.953 61.099 62.100 -0.080 0.000 0.967 37 T CB 1.927 70.763 68.868 -0.054 0.000 0.960 37 T HN 0.514 nan 8.240 nan 0.000 0.441 38 P HA 0.169 nan 4.420 nan 0.000 0.272 38 P C 0.757 177.972 177.300 -0.142 0.000 1.230 38 P CA -0.294 62.736 63.100 -0.115 0.000 0.788 38 P CB 1.143 32.777 31.700 -0.111 0.000 0.949 39 E N 0.705 120.825 120.200 -0.132 0.000 2.160 39 E HA -0.202 4.135 4.350 -0.022 0.000 0.195 39 E C 1.448 177.928 176.600 -0.200 0.000 0.991 39 E CA 1.392 57.697 56.400 -0.158 0.000 0.810 39 E CB -0.295 29.317 29.700 -0.146 0.000 0.742 39 E HN 0.289 nan 8.360 nan 0.000 0.466 40 M N 1.069 120.554 119.600 -0.191 0.000 2.435 40 M HA -0.121 4.346 4.480 -0.022 0.000 0.262 40 M C 1.225 177.345 176.300 -0.299 0.000 1.065 40 M CA 0.984 56.149 55.300 -0.225 0.000 1.076 40 M CB -0.048 32.447 32.600 -0.174 0.000 1.403 40 M HN -0.044 nan 8.290 nan 0.000 0.454 41 D N -0.230 119.968 120.400 -0.338 0.000 2.309 41 D HA -0.069 4.558 4.640 -0.022 0.000 0.212 41 D C 1.750 177.785 176.300 -0.442 0.000 0.968 41 D CA 1.454 55.110 54.000 -0.573 0.000 0.882 41 D CB -0.153 40.286 40.800 -0.601 0.000 0.918 41 D HN 0.519 nan 8.370 nan 0.000 0.503 42 S N -1.140 114.371 115.700 -0.316 0.000 2.554 42 S HA 0.152 4.610 4.470 -0.022 0.000 0.226 42 S C 0.533 174.901 174.600 -0.387 0.000 0.980 42 S CA -0.538 57.569 58.200 -0.155 0.000 0.939 42 S CB 0.321 63.516 63.200 -0.008 0.000 0.832 42 S HN 0.033 nan 8.310 nan 0.000 0.486 43 Q N 0.582 119.995 119.800 -0.645 0.000 2.271 43 Q HA 0.540 4.867 4.340 -0.022 0.000 0.258 43 Q C -1.701 173.833 176.000 -0.776 0.000 0.936 43 Q CA -0.490 55.005 55.803 -0.513 0.000 0.909 43 Q CB 1.227 29.779 28.738 -0.311 0.000 1.253 43 Q HN 0.557 nan 8.270 nan 0.000 0.440 44 W N 0.712 121.989 121.300 -0.040 0.000 2.950 44 W HA 0.381 5.024 4.660 -0.028 0.000 0.340 44 W C -0.121 176.439 176.519 0.069 0.000 1.139 44 W CA -0.659 56.723 57.345 0.062 0.000 1.188 44 W CB 1.583 31.168 29.460 0.208 0.000 1.426 44 W HN 0.317 nan 8.180 nan 0.000 0.531 45 E N 2.557 122.980 120.200 0.370 0.000 2.129 45 E HA 0.339 4.676 4.350 -0.022 0.000 0.268 45 E C -0.995 175.813 176.600 0.346 0.000 0.900 45 E CA -0.630 55.931 56.400 0.269 0.000 0.755 45 E CB 1.380 31.186 29.700 0.178 0.000 1.117 45 E HN 0.409 nan 8.360 nan 0.000 0.410 46 L N 4.060 125.489 121.223 0.344 0.000 2.319 46 L HA 0.282 4.609 4.340 -0.022 0.000 0.280 46 L C 0.361 177.396 176.870 0.274 0.000 1.099 46 L CA -0.537 54.513 54.840 0.351 0.000 0.828 46 L CB 0.763 43.036 42.059 0.357 0.000 1.150 46 L HN 0.259 nan 8.230 nan 0.000 0.442 47 V N 1.740 121.826 119.914 0.287 0.000 3.074 47 V HA 0.672 4.779 4.120 -0.022 0.000 0.314 47 V C -2.650 173.567 176.094 0.205 0.000 1.117 47 V CA -2.829 59.614 62.300 0.238 0.000 1.014 47 V CB 1.647 33.634 31.823 0.273 0.000 1.057 47 V HN 0.462 nan 8.190 nan 0.000 0.438 48 P HA 0.213 nan 4.420 nan 0.000 0.267 48 P C 0.382 177.742 177.300 0.101 0.000 1.200 48 P CA 0.721 63.895 63.100 0.124 0.000 0.772 48 P CB 0.218 31.973 31.700 0.090 0.000 0.855 49 G N 2.360 111.212 108.800 0.085 0.000 2.305 49 G HA2 -0.031 3.916 3.960 -0.022 0.000 0.243 49 G HA3 -0.031 3.916 3.960 -0.022 0.000 0.243 49 G C 1.053 175.889 174.900 -0.106 0.000 1.288 49 G CA -0.325 44.772 45.100 -0.004 0.000 0.901 49 G HN 0.522 nan 8.290 nan 0.000 0.516 50 L N 2.124 123.257 121.223 -0.150 0.000 2.131 50 L HA -0.140 4.187 4.340 -0.022 0.000 0.210 50 L C 2.945 179.685 176.870 -0.218 0.000 1.092 50 L CA 1.615 56.349 54.840 -0.176 0.000 0.759 50 L CB -0.153 41.780 42.059 -0.211 0.000 0.903 50 L HN 0.655 nan 8.230 nan 0.000 0.435 51 A N -1.746 120.859 122.820 -0.360 0.000 2.115 51 A HA 0.066 4.373 4.320 -0.022 0.000 0.211 51 A C 0.786 178.038 177.584 -0.554 0.000 1.169 51 A CA 0.226 51.981 52.037 -0.469 0.000 0.787 51 A CB 0.131 18.706 19.000 -0.709 0.000 0.858 51 A HN 0.361 nan 8.150 nan 0.000 0.474 52 N N -0.442 117.924 118.700 -0.557 0.000 2.478 52 N HA 0.117 4.844 4.740 -0.022 0.000 0.291 52 N C -0.003 175.451 175.510 -0.093 0.000 1.090 52 N CA 0.594 53.418 53.050 -0.377 0.000 0.911 52 N CB 1.803 39.893 38.487 -0.662 0.000 1.546 52 N HN 0.047 nan 8.380 nan 0.000 0.500 53 S N 0.526 116.220 115.700 -0.010 0.000 2.575 53 S HA 0.285 4.742 4.470 -0.022 0.000 0.215 53 S C 0.965 175.627 174.600 0.103 0.000 0.966 53 S CA -0.028 58.202 58.200 0.051 0.000 0.911 53 S CB 0.352 63.569 63.200 0.027 0.000 0.780 53 S HN 0.511 nan 8.310 nan 0.000 0.514 54 G N 0.477 109.365 108.800 0.146 0.000 2.671 54 G HA2 0.461 4.408 3.960 -0.022 0.000 0.275 54 G HA3 0.461 4.408 3.960 -0.022 0.000 0.275 54 G C -0.359 174.616 174.900 0.125 0.000 1.368 54 G CA -0.371 44.806 45.100 0.128 0.000 1.044 54 G HN 0.184 nan 8.290 nan 0.000 0.543 55 D N -2.281 118.142 120.400 0.038 0.000 2.811 55 D HA -0.070 4.557 4.640 -0.022 0.000 0.231 55 D C 1.387 177.528 176.300 -0.266 0.000 1.157 55 D CA 2.355 56.313 54.000 -0.070 0.000 0.716 55 D CB -1.134 39.660 40.800 -0.009 0.000 1.077 55 D HN 1.797 nan 8.370 nan 0.000 0.428 56 G N -2.072 106.640 108.800 -0.146 0.000 2.179 56 G HA2 -0.356 3.591 3.960 -0.022 0.000 0.260 56 G HA3 -0.356 3.591 3.960 -0.022 0.000 0.260 56 G C 0.122 174.926 174.900 -0.159 0.000 0.977 56 G CA 0.238 45.245 45.100 -0.155 0.000 0.641 56 G HN 0.530 nan 8.290 nan 0.000 0.533 57 Y N 0.111 120.454 120.300 0.073 0.000 2.304 57 Y HA 0.499 5.037 4.550 -0.021 0.000 0.328 57 Y C 0.915 176.863 175.900 0.080 0.000 1.123 57 Y CA -0.252 57.890 58.100 0.069 0.000 1.218 57 Y CB 1.521 39.975 38.460 -0.009 0.000 1.207 57 Y HN 0.542 nan 8.280 nan 0.000 0.495 58 V N -1.083 119.021 119.914 0.316 0.000 3.130 58 V HA 0.804 4.911 4.120 -0.022 0.000 0.310 58 V C -0.587 175.679 176.094 0.287 0.000 1.158 58 V CA -0.799 61.666 62.300 0.275 0.000 1.029 58 V CB 2.031 34.032 31.823 0.298 0.000 1.057 58 V HN 0.645 nan 8.190 nan 0.000 0.436 59 S N 1.347 117.217 115.700 0.284 0.000 2.600 59 S HA 0.801 5.258 4.470 -0.022 0.000 0.300 59 S C -0.655 174.215 174.600 0.450 0.000 1.087 59 S CA -0.616 57.792 58.200 0.347 0.000 0.965 59 S CB 1.590 64.911 63.200 0.201 0.000 1.089 59 S HN 0.738 nan 8.310 nan 0.000 0.496 60 I N 2.128 122.992 120.570 0.489 0.000 2.437 60 I HA 0.332 4.489 4.170 -0.022 0.000 0.279 60 I C -0.157 176.234 176.117 0.455 0.000 1.028 60 I CA -0.260 61.254 61.300 0.357 0.000 1.142 60 I CB 1.273 39.238 38.000 -0.059 0.000 1.266 60 I HN 0.476 nan 8.210 nan 0.000 0.461 61 Q N 4.193 124.239 119.800 0.410 0.000 2.241 61 Q HA 0.336 4.663 4.340 -0.022 0.000 0.254 61 Q C -0.033 176.169 176.000 0.337 0.000 0.917 61 Q CA -0.369 55.465 55.803 0.050 0.000 0.919 61 Q CB 1.764 30.395 28.738 -0.178 0.000 1.237 61 Q HN 0.651 nan 8.270 nan 0.000 0.434 62 S N 2.300 118.133 115.700 0.223 0.000 2.549 62 S HA 0.038 4.495 4.470 -0.022 0.000 0.286 62 S C 0.979 175.524 174.600 -0.092 0.000 1.314 62 S CA -0.524 57.648 58.200 -0.048 0.000 1.062 62 S CB 0.765 63.895 63.200 -0.117 0.000 0.865 62 S HN 0.585 nan 8.310 nan 0.000 0.498 63 V N 4.624 124.418 119.914 -0.200 0.000 2.323 63 V HA -0.105 4.003 4.120 -0.022 0.000 0.244 63 V C 2.259 178.272 176.094 -0.135 0.000 1.041 63 V CA 1.937 64.154 62.300 -0.138 0.000 1.025 63 V CB -0.890 30.835 31.823 -0.162 0.000 0.656 63 V HN 0.989 nan 8.190 nan 0.000 0.451 64 N N -1.185 117.428 118.700 -0.145 0.000 2.463 64 N HA -0.105 4.622 4.740 -0.022 0.000 0.181 64 N C 0.257 175.540 175.510 -0.378 0.000 1.078 64 N CA 0.722 53.655 53.050 -0.194 0.000 0.902 64 N CB -0.241 38.156 38.487 -0.151 0.000 0.970 64 N HN 0.542 nan 8.380 nan 0.000 0.451 65 Y N 1.240 121.409 120.300 -0.220 0.000 2.837 65 Y HA 0.462 4.988 4.550 -0.039 0.000 0.356 65 Y C -2.327 173.538 175.900 -0.059 0.000 1.035 65 Y CA -2.541 55.391 58.100 -0.281 0.000 1.165 65 Y CB 1.222 39.275 38.460 -0.680 0.000 1.147 65 Y HN -0.037 nan 8.280 nan 0.000 0.628 66 P HA 0.108 nan 4.420 nan 0.000 0.269 66 P C 0.993 178.418 177.300 0.208 0.000 1.209 66 P CA 1.127 64.271 63.100 0.073 0.000 0.776 66 P CB 1.135 32.852 31.700 0.029 0.000 0.876 67 G N 0.686 109.544 108.800 0.098 0.000 2.179 67 G HA2 -0.246 3.701 3.960 -0.022 0.000 0.260 67 G HA3 -0.246 3.701 3.960 -0.022 0.000 0.260 67 G C -0.415 174.557 174.900 0.120 0.000 0.977 67 G CA -0.172 45.008 45.100 0.133 0.000 0.641 67 G HN 0.505 nan 8.290 nan 0.000 0.533 68 Y N -0.863 119.405 120.300 -0.053 0.000 2.409 68 Y HA 0.715 5.251 4.550 -0.023 0.000 0.339 68 Y C 0.258 176.137 175.900 -0.036 0.000 1.033 68 Y CA -1.095 57.077 58.100 0.120 0.000 1.094 68 Y CB 1.507 40.059 38.460 0.152 0.000 1.210 68 Y HN 0.140 nan 8.280 nan 0.000 0.456 69 Y N 1.236 121.840 120.300 0.507 0.000 2.581 69 Y HA 0.454 4.984 4.550 -0.033 0.000 0.345 69 Y C -0.702 175.382 175.900 0.306 0.000 1.036 69 Y CA -1.303 57.055 58.100 0.430 0.000 1.042 69 Y CB 1.457 40.178 38.460 0.433 0.000 1.289 69 Y HN 0.301 nan 8.280 nan 0.000 0.471 70 L N 3.237 124.644 121.223 0.307 0.000 2.410 70 L HA 0.401 4.728 4.340 -0.022 0.000 0.273 70 L C 0.045 177.004 176.870 0.148 0.000 1.152 70 L CA 0.219 55.113 54.840 0.090 0.000 0.855 70 L CB 0.506 42.405 42.059 -0.266 0.000 1.129 70 L HN 0.547 nan 8.230 nan 0.000 0.463 71 R N 1.870 122.411 120.500 0.069 0.000 2.698 71 R HA 0.366 4.693 4.340 -0.022 0.000 0.275 71 R C -1.278 175.030 176.300 0.015 0.000 1.001 71 R CA -0.893 55.174 56.100 -0.054 0.000 0.896 71 R CB 1.938 31.996 30.300 -0.403 0.000 1.218 71 R HN 0.765 nan 8.270 nan 0.000 0.462 72 H N -0.042 119.041 119.070 0.022 0.000 2.463 72 H HA 0.662 5.208 4.556 -0.018 0.000 0.332 72 H C -1.256 174.027 175.328 -0.077 0.000 1.127 72 H CA -0.520 55.531 56.048 0.005 0.000 1.238 72 H CB 1.734 31.538 29.762 0.070 0.000 1.478 72 H HN 0.553 nan 8.280 nan 0.000 0.499 73 S N 2.541 118.236 115.700 -0.009 0.000 2.543 73 S HA 0.273 4.730 4.470 -0.022 0.000 0.271 73 S C -0.688 173.856 174.600 -0.093 0.000 1.148 73 S CA -1.099 57.045 58.200 -0.095 0.000 0.914 73 S CB 0.931 64.067 63.200 -0.108 0.000 1.096 73 S HN 0.910 nan 8.310 nan 0.000 0.471 74 N N 1.204 119.780 118.700 -0.206 0.000 2.710 74 N HA -0.229 4.498 4.740 -0.022 0.000 0.249 74 N C -0.564 174.847 175.510 -0.165 0.000 1.059 74 N CA 1.409 54.315 53.050 -0.240 0.000 0.720 74 N CB -1.732 36.704 38.487 -0.086 0.000 0.983 74 N HN 0.975 nan 8.380 nan 0.000 0.544 75 Y N -3.436 116.837 120.300 -0.045 0.000 4.538 75 Y HA -0.286 4.253 4.550 -0.019 0.000 0.225 75 Y C 0.652 176.523 175.900 -0.049 0.000 1.074 75 Y CA 1.032 59.067 58.100 -0.109 0.000 1.942 75 Y CB -1.665 36.677 38.460 -0.197 0.000 1.618 75 Y HN 0.287 nan 8.280 nan 0.000 0.642 76 D N 0.456 120.905 120.400 0.081 0.000 2.177 76 D HA 0.387 5.014 4.640 -0.022 0.000 0.247 76 D C -0.310 176.044 176.300 0.091 0.000 1.063 76 D CA -0.324 53.718 54.000 0.070 0.000 0.867 76 D CB 0.961 41.789 40.800 0.046 0.000 1.168 76 D HN -0.033 nan 8.370 nan 0.000 0.445 77 L N 2.715 123.988 121.223 0.082 0.000 2.312 77 L HA 0.349 4.676 4.340 -0.022 0.000 0.281 77 L C 0.671 177.587 176.870 0.077 0.000 1.070 77 L CA -0.101 54.783 54.840 0.073 0.000 0.805 77 L CB 0.784 42.843 42.059 0.001 0.000 1.174 77 L HN 0.542 nan 8.230 nan 0.000 0.434 78 S N 3.302 119.055 115.700 0.088 0.000 2.697 78 S HA 0.677 5.134 4.470 -0.022 0.000 0.289 78 S C -0.979 173.728 174.600 0.179 0.000 1.149 78 S CA -0.845 57.436 58.200 0.135 0.000 0.850 78 S CB 2.141 65.422 63.200 0.136 0.000 1.151 78 S HN 0.338 nan 8.310 nan 0.000 0.491 79 L N 1.412 122.794 121.223 0.265 0.000 2.265 79 L HA 0.620 4.947 4.340 -0.022 0.000 0.289 79 L C -0.590 176.551 176.870 0.451 0.000 1.033 79 L CA 0.241 55.287 54.840 0.343 0.000 0.814 79 L CB 0.476 42.689 42.059 0.256 0.000 1.203 79 L HN 0.789 nan 8.230 nan 0.000 0.423 80 E N 3.897 124.365 120.200 0.445 0.000 2.336 80 E HA 0.295 4.632 4.350 -0.022 0.000 0.267 80 E C -1.344 175.438 176.600 0.303 0.000 0.906 80 E CA -1.124 55.512 56.400 0.394 0.000 0.781 80 E CB 2.421 32.343 29.700 0.369 0.000 1.261 80 E HN 0.379 nan 8.360 nan 0.000 0.436 81 K N 2.142 122.415 120.400 -0.212 0.000 2.276 81 K HA 0.081 4.388 4.320 -0.022 0.000 0.285 81 K C -0.073 176.159 176.600 -0.612 0.000 1.062 81 K CA -0.446 55.398 56.287 -0.738 0.000 0.918 81 K CB 0.466 32.351 32.500 -1.024 0.000 1.055 81 K HN 0.326 nan 8.250 nan 0.000 0.477 82 N N 3.329 121.561 118.700 -0.779 0.000 2.359 82 N HA -0.129 4.598 4.740 -0.022 0.000 0.261 82 N C -0.335 174.697 175.510 -0.797 0.000 1.267 82 N CA 0.380 52.554 53.050 -1.461 0.000 0.864 82 N CB 0.653 38.699 38.487 -0.734 0.000 1.063 82 N HN 0.609 nan 8.380 nan 0.000 0.474 83 D N 1.853 121.803 120.400 -0.749 0.000 2.440 83 D HA 0.198 4.825 4.640 -0.022 0.000 0.216 83 D C 1.087 177.246 176.300 -0.235 0.000 1.150 83 D CA 0.173 53.968 54.000 -0.343 0.000 0.832 83 D CB -0.449 40.225 40.800 -0.209 0.000 0.992 83 D HN 0.637 nan 8.370 nan 0.000 0.502 84 G N 0.563 109.200 108.800 -0.271 0.000 2.184 84 G HA2 -0.292 3.655 3.960 -0.022 0.000 0.264 84 G HA3 -0.292 3.655 3.960 -0.022 0.000 0.264 84 G C 0.535 175.383 174.900 -0.086 0.000 0.975 84 G CA 0.692 45.700 45.100 -0.152 0.000 0.642 84 G HN 0.791 nan 8.290 nan 0.000 0.536 85 T N -1.288 113.235 114.554 -0.052 0.000 2.899 85 T HA 0.633 4.970 4.350 -0.022 0.000 0.284 85 T C 1.756 176.468 174.700 0.020 0.000 1.004 85 T CA 0.705 62.802 62.100 -0.005 0.000 1.043 85 T CB 1.586 70.463 68.868 0.015 0.000 1.013 85 T HN 0.851 nan 8.240 nan 0.000 0.518 86 S N 1.315 117.013 115.700 -0.003 0.000 2.402 86 S HA -0.121 4.337 4.470 -0.022 0.000 0.229 86 S C 1.895 176.490 174.600 -0.008 0.000 1.021 86 S CA 0.617 58.810 58.200 -0.011 0.000 0.974 86 S CB -0.778 62.409 63.200 -0.022 0.000 0.800 86 S HN 0.586 nan 8.310 nan 0.000 0.484 87 L N 1.109 122.330 121.223 -0.003 0.000 2.042 87 L HA 0.078 4.405 4.340 -0.022 0.000 0.210 87 L C 2.026 178.865 176.870 -0.052 0.000 1.076 87 L CA 1.486 56.307 54.840 -0.031 0.000 0.749 87 L CB -1.099 40.945 42.059 -0.026 0.000 0.893 87 L HN 0.311 nan 8.230 nan 0.000 0.432 88 F N 0.241 120.125 119.950 -0.110 0.000 2.046 88 F HA -0.218 4.306 4.527 -0.005 0.000 0.297 88 F C 2.357 178.061 175.800 -0.160 0.000 1.123 88 F CA 2.095 60.020 58.000 -0.126 0.000 1.199 88 F CB -0.561 38.369 39.000 -0.116 0.000 0.972 88 F HN 0.155 nan 8.300 nan 0.000 0.474 89 A N 0.030 122.913 122.820 0.104 0.000 1.908 89 A HA -0.230 4.077 4.320 -0.022 0.000 0.218 89 A C 2.033 179.502 177.584 -0.191 0.000 1.181 89 A CA 1.998 54.014 52.037 -0.034 0.000 0.627 89 A CB -0.971 17.989 19.000 -0.067 0.000 0.818 89 A HN 0.593 nan 8.150 nan 0.000 0.445 90 E N 0.184 120.303 120.200 -0.134 0.000 2.150 90 E HA -0.114 4.223 4.350 -0.022 0.000 0.193 90 E C 1.962 178.479 176.600 -0.139 0.000 0.985 90 E CA 1.290 57.655 56.400 -0.057 0.000 0.814 90 E CB -0.142 29.584 29.700 0.043 0.000 0.752 90 E HN 0.764 nan 8.360 nan 0.000 0.466 91 S N -0.501 115.012 115.700 -0.311 0.000 2.575 91 S HA 0.302 4.759 4.470 -0.022 0.000 0.215 91 S C 1.261 175.571 174.600 -0.482 0.000 0.966 91 S CA 0.119 58.001 58.200 -0.530 0.000 0.911 91 S CB 0.873 63.580 63.200 -0.822 0.000 0.780 91 S HN 0.190 nan 8.310 nan 0.000 0.514 92 A N 0.585 123.120 122.820 -0.475 0.000 2.589 92 A HA 0.534 4.841 4.320 -0.022 0.000 0.283 92 A C 0.293 177.670 177.584 -0.345 0.000 1.187 92 A CA -0.372 51.470 52.037 -0.326 0.000 0.957 92 A CB 0.316 19.055 19.000 -0.435 0.000 1.175 92 A HN 0.352 nan 8.150 nan 0.000 0.532 93 T N 0.207 114.359 114.554 -0.671 0.000 2.841 93 T HA 0.707 5.044 4.350 -0.022 0.000 0.283 93 T C -1.203 173.030 174.700 -0.778 0.000 1.000 93 T CA -0.022 61.779 62.100 -0.498 0.000 0.977 93 T CB 0.896 69.477 68.868 -0.480 0.000 0.979 93 T HN 0.155 nan 8.240 nan 0.000 0.446 94 F N 1.179 121.267 119.950 0.230 0.000 2.599 94 F HA 0.558 5.070 4.527 -0.025 0.000 0.311 94 F C 0.126 176.159 175.800 0.388 0.000 1.076 94 F CA -1.197 56.987 58.000 0.307 0.000 0.937 94 F CB 2.018 41.178 39.000 0.268 0.000 1.282 94 F HN 0.250 nan 8.300 nan 0.000 0.460 95 K N 2.661 123.356 120.400 0.492 0.000 2.213 95 K HA 0.590 4.897 4.320 -0.022 0.000 0.270 95 K C -1.002 175.697 176.600 0.164 0.000 1.002 95 K CA -0.400 56.005 56.287 0.198 0.000 0.868 95 K CB 0.884 33.382 32.500 -0.004 0.000 1.093 95 K HN 0.663 nan 8.250 nan 0.000 0.454 96 I N 6.080 126.690 120.570 0.066 0.000 2.337 96 I HA 0.079 4.236 4.170 -0.022 0.000 0.291 96 I C 0.104 176.197 176.117 -0.041 0.000 1.046 96 I CA -0.534 60.731 61.300 -0.059 0.000 1.324 96 I CB 0.960 38.901 38.000 -0.099 0.000 1.409 96 I HN 0.384 nan 8.210 nan 0.000 0.494 97 V N 4.884 124.785 119.914 -0.021 0.000 3.103 97 V HA 0.681 4.788 4.120 -0.022 0.000 0.318 97 V C -2.679 173.410 176.094 -0.007 0.000 1.114 97 V CA -2.803 59.505 62.300 0.013 0.000 1.020 97 V CB 1.305 33.186 31.823 0.097 0.000 1.085 97 V HN 0.405 nan 8.190 nan 0.000 0.446 98 P HA 0.191 nan 4.420 nan 0.000 0.265 98 P C 0.359 177.640 177.300 -0.030 0.000 1.187 98 P CA 0.844 63.939 63.100 -0.008 0.000 0.766 98 P CB 0.145 31.840 31.700 -0.008 0.000 0.820 99 G N 2.529 111.316 108.800 -0.021 0.000 2.380 99 G HA2 0.014 3.961 3.960 -0.022 0.000 0.242 99 G HA3 0.014 3.961 3.960 -0.022 0.000 0.242 99 G C 1.030 175.824 174.900 -0.178 0.000 1.298 99 G CA -0.409 44.642 45.100 -0.081 0.000 0.878 99 G HN 0.516 nan 8.290 nan 0.000 0.542 100 L N 1.962 123.031 121.223 -0.257 0.000 2.201 100 L HA -0.069 4.258 4.340 -0.022 0.000 0.212 100 L C 2.908 179.595 176.870 -0.306 0.000 1.105 100 L CA 1.357 56.022 54.840 -0.292 0.000 0.775 100 L CB -0.175 41.650 42.059 -0.390 0.000 0.913 100 L HN 0.648 nan 8.230 nan 0.000 0.440 101 A N -1.808 120.751 122.820 -0.436 0.000 2.147 101 A HA 0.004 4.311 4.320 -0.022 0.000 0.211 101 A C 0.288 177.562 177.584 -0.517 0.000 1.160 101 A CA 0.403 52.115 52.037 -0.542 0.000 0.781 101 A CB 0.159 18.647 19.000 -0.854 0.000 0.842 101 A HN 0.339 nan 8.150 nan 0.000 0.475 102 D N -1.617 118.535 120.400 -0.414 0.000 2.614 102 D HA 0.130 4.757 4.640 -0.022 0.000 0.203 102 D C -2.855 173.436 176.300 -0.015 0.000 1.312 102 D CA -0.839 53.057 54.000 -0.173 0.000 0.889 102 D CB 1.615 42.333 40.800 -0.137 0.000 1.615 102 D HN -0.077 nan 8.370 nan 0.000 0.567 103 P HA -0.014 nan 4.420 nan 0.000 0.245 103 P C 0.893 178.231 177.300 0.064 0.000 1.212 103 P CA 0.307 63.418 63.100 0.019 0.000 0.774 103 P CB 0.184 31.883 31.700 -0.001 0.000 0.999 104 S N -2.722 113.053 115.700 0.125 0.000 2.558 104 S HA 0.041 4.498 4.470 -0.022 0.000 0.217 104 S C 0.804 175.449 174.600 0.074 0.000 0.975 104 S CA -0.308 57.945 58.200 0.088 0.000 0.912 104 S CB -0.833 62.408 63.200 0.068 0.000 0.776 104 S HN 0.070 nan 8.310 nan 0.000 0.526 105 Y N 1.347 121.659 120.300 0.019 0.000 2.564 105 Y HA 0.669 5.205 4.550 -0.022 0.000 0.347 105 Y C 0.525 176.420 175.900 -0.007 0.000 1.284 105 Y CA -1.530 56.596 58.100 0.042 0.000 1.449 105 Y CB 0.606 39.103 38.460 0.061 0.000 1.606 105 Y HN 0.210 nan 8.280 nan 0.000 0.594 106 I N -2.187 118.498 120.570 0.192 0.000 3.002 106 I HA 0.792 4.949 4.170 -0.022 0.000 0.310 106 I C -1.030 175.071 176.117 -0.027 0.000 1.087 106 I CA -0.567 60.733 61.300 -0.000 0.000 1.017 106 I CB 2.459 40.374 38.000 -0.141 0.000 1.226 106 I HN 0.296 nan 8.210 nan 0.000 0.443 107 S N 1.667 117.299 115.700 -0.114 0.000 2.595 107 S HA 0.663 5.120 4.470 -0.022 0.000 0.281 107 S C -1.227 173.332 174.600 -0.067 0.000 1.117 107 S CA -0.393 57.814 58.200 0.012 0.000 0.873 107 S CB 1.552 64.774 63.200 0.037 0.000 1.108 107 S HN 0.460 nan 8.310 nan 0.000 0.477 108 F N 2.055 122.152 119.950 0.246 0.000 2.347 108 F HA 0.424 4.940 4.527 -0.018 0.000 0.366 108 F C 0.521 176.479 175.800 0.264 0.000 1.107 108 F CA -0.472 57.615 58.000 0.144 0.000 1.058 108 F CB 1.154 40.036 39.000 -0.197 0.000 1.236 108 F HN 0.430 nan 8.300 nan 0.000 0.456 109 Q N 2.203 122.210 119.800 0.345 0.000 2.243 109 Q HA 0.293 4.620 4.340 -0.022 0.000 0.252 109 Q C 0.108 176.241 176.000 0.222 0.000 0.909 109 Q CA -0.452 55.299 55.803 -0.087 0.000 0.922 109 Q CB 1.473 30.140 28.738 -0.118 0.000 1.215 109 Q HN 0.635 nan 8.270 nan 0.000 0.427 110 S N 2.731 118.505 115.700 0.123 0.000 2.562 110 S HA -0.047 4.411 4.470 -0.022 0.000 0.281 110 S C 0.557 175.218 174.600 0.102 0.000 1.333 110 S CA -0.248 58.055 58.200 0.172 0.000 1.052 110 S CB 0.380 63.670 63.200 0.150 0.000 0.884 110 S HN 0.744 nan 8.310 nan 0.000 0.506 111 Y N 5.304 125.532 120.300 -0.120 0.000 2.200 111 Y HA -0.099 4.438 4.550 -0.022 0.000 0.290 111 Y C 1.914 177.737 175.900 -0.129 0.000 1.137 111 Y CA 2.401 60.419 58.100 -0.137 0.000 1.163 111 Y CB -0.265 37.975 38.460 -0.366 0.000 0.988 111 Y HN 0.866 nan 8.280 nan 0.000 0.518 112 N N -1.195 117.398 118.700 -0.177 0.000 2.373 112 N HA -0.023 4.704 4.740 -0.022 0.000 0.181 112 N C -0.742 174.489 175.510 -0.465 0.000 1.082 112 N CA 0.309 53.138 53.050 -0.368 0.000 0.885 112 N CB -0.616 37.743 38.487 -0.213 0.000 0.977 112 N HN 0.264 nan 8.380 nan 0.000 0.462 113 F N 0.488 120.381 119.950 -0.095 0.000 2.451 113 F HA 0.451 4.964 4.527 -0.024 0.000 0.367 113 F C -1.837 173.890 175.800 -0.121 0.000 1.100 113 F CA -2.117 55.833 58.000 -0.083 0.000 1.171 113 F CB 2.356 41.323 39.000 -0.054 0.000 1.405 113 F HN -0.150 nan 8.300 nan 0.000 0.482 114 P HA -0.053 nan 4.420 nan 0.000 0.242 114 P C 1.392 178.645 177.300 -0.078 0.000 1.197 114 P CA 0.928 63.994 63.100 -0.058 0.000 0.765 114 P CB 0.078 31.747 31.700 -0.051 0.000 0.936 115 T N -4.645 109.900 114.554 -0.014 0.000 3.069 115 T HA 0.233 4.570 4.350 -0.022 0.000 0.252 115 T C 0.767 175.483 174.700 0.027 0.000 1.053 115 T CA -0.201 61.923 62.100 0.039 0.000 0.964 115 T CB -0.009 68.907 68.868 0.080 0.000 1.005 115 T HN -0.042 nan 8.240 nan 0.000 0.532 116 R N 0.027 120.465 120.500 -0.104 0.000 2.732 116 R HA 0.670 4.997 4.340 -0.022 0.000 0.278 116 R C -1.502 174.629 176.300 -0.281 0.000 0.976 116 R CA -0.739 55.325 56.100 -0.060 0.000 0.963 116 R CB 1.367 31.631 30.300 -0.060 0.000 1.150 116 R HN 0.285 nan 8.270 nan 0.000 0.478 117 Y N 0.391 120.742 120.300 0.084 0.000 2.545 117 Y HA 0.401 4.939 4.550 -0.021 0.000 0.348 117 Y C 0.292 176.259 175.900 0.111 0.000 1.002 117 Y CA -1.013 57.170 58.100 0.139 0.000 1.039 117 Y CB 1.545 40.078 38.460 0.121 0.000 1.271 117 Y HN 0.305 nan 8.280 nan 0.000 0.467 118 I N 3.675 124.406 120.570 0.268 0.000 2.618 118 I HA 0.185 4.342 4.170 -0.022 0.000 0.284 118 I C -0.369 175.935 176.117 0.311 0.000 1.146 118 I CA 0.210 61.583 61.300 0.122 0.000 1.425 118 I CB 0.314 38.191 38.000 -0.204 0.000 1.383 118 I HN 0.605 nan 8.210 nan 0.000 0.562 119 R N 3.839 124.485 120.500 0.244 0.000 2.707 119 R HA 0.470 4.797 4.340 -0.022 0.000 0.272 119 R C -1.029 175.442 176.300 0.285 0.000 1.011 119 R CA -1.078 55.192 56.100 0.282 0.000 0.893 119 R CB 0.585 30.955 30.300 0.118 0.000 1.233 119 R HN 0.631 nan 8.270 nan 0.000 0.464 120 H N -0.562 118.665 119.070 0.262 0.000 2.580 120 H HA 0.388 4.930 4.556 -0.022 0.000 0.322 120 H C -1.354 174.058 175.328 0.140 0.000 1.082 120 H CA -0.706 55.456 56.048 0.189 0.000 1.383 120 H CB 0.969 30.823 29.762 0.153 0.000 1.450 120 H HN 0.678 nan 8.280 nan 0.000 0.505 121 Y N 5.725 126.064 120.300 0.065 0.000 2.587 121 Y HA 0.191 4.729 4.550 -0.021 0.000 0.328 121 Y C -0.137 175.797 175.900 0.056 0.000 0.980 121 Y CA -0.480 57.620 58.100 0.000 0.000 1.272 121 Y CB -0.344 38.127 38.460 0.018 0.000 1.094 121 Y HN 1.042 nan 8.280 nan 0.000 0.503 122 N N 2.102 120.732 118.700 -0.117 0.000 1.241 122 N HA -0.417 4.310 4.740 -0.022 0.000 0.135 122 N C 0.534 176.014 175.510 -0.050 0.000 0.723 122 N CA 2.363 55.345 53.050 -0.112 0.000 0.950 122 N CB -1.029 37.438 38.487 -0.033 0.000 1.215 122 N HN 0.723 nan 8.380 nan 0.000 0.520 123 Y N 1.407 121.740 120.300 0.056 0.000 2.517 123 Y HA 0.368 4.905 4.550 -0.022 0.000 0.281 123 Y C 1.110 177.082 175.900 0.121 0.000 1.125 123 Y CA 0.039 58.169 58.100 0.050 0.000 1.283 123 Y CB 0.209 38.680 38.460 0.018 0.000 1.042 123 Y HN 0.173 nan 8.280 nan 0.000 0.547 124 L N 1.207 122.615 121.223 0.309 0.000 2.417 124 L HA 0.179 4.506 4.340 -0.022 0.000 0.268 124 L C -0.384 176.626 176.870 0.234 0.000 1.158 124 L CA -0.190 54.796 54.840 0.243 0.000 0.819 124 L CB 0.615 42.806 42.059 0.219 0.000 1.112 124 L HN -0.001 nan 8.230 nan 0.000 0.458 125 L N 3.744 125.071 121.223 0.174 0.000 2.295 125 L HA 0.544 4.871 4.340 -0.022 0.000 0.285 125 L C -0.016 176.915 176.870 0.101 0.000 1.035 125 L CA -0.346 54.580 54.840 0.143 0.000 0.806 125 L CB 1.129 43.227 42.059 0.065 0.000 1.214 125 L HN 0.640 nan 8.230 nan 0.000 0.426 126 R N 2.890 123.450 120.500 0.101 0.000 2.836 126 R HA 0.581 4.908 4.340 -0.022 0.000 0.269 126 R C -1.527 174.808 176.300 0.057 0.000 1.010 126 R CA -1.144 54.997 56.100 0.067 0.000 0.930 126 R CB 2.569 32.890 30.300 0.036 0.000 1.218 126 R HN 0.295 nan 8.270 nan 0.000 0.473 127 L N 1.950 123.195 121.223 0.037 0.000 2.301 127 L HA 0.405 4.732 4.340 -0.022 0.000 0.278 127 L C -1.360 175.464 176.870 -0.077 0.000 1.022 127 L CA -0.001 54.834 54.840 -0.007 0.000 0.854 127 L CB 0.793 42.785 42.059 -0.112 0.000 1.226 127 L HN 0.460 nan 8.230 nan 0.000 0.429 128 D N 2.979 123.362 120.400 -0.029 0.000 2.490 128 D HA 0.329 4.956 4.640 -0.022 0.000 0.232 128 D C -0.672 175.626 176.300 -0.004 0.000 1.053 128 D CA -0.494 53.457 54.000 -0.082 0.000 0.914 128 D CB 1.693 42.480 40.800 -0.023 0.000 1.431 128 D HN 0.456 nan 8.370 nan 0.000 0.483 129 E N 0.385 120.553 120.200 -0.052 0.000 2.373 129 E HA 0.219 4.556 4.350 -0.022 0.000 0.267 129 E C -0.225 176.398 176.600 0.038 0.000 1.032 129 E CA -0.212 56.202 56.400 0.024 0.000 0.889 129 E CB 0.988 30.676 29.700 -0.020 0.000 0.984 129 E HN 0.182 nan 8.360 nan 0.000 0.425 130 I N 3.784 124.391 120.570 0.063 0.000 2.382 130 I HA 0.082 4.239 4.170 -0.022 0.000 0.285 130 I C 0.579 176.676 176.117 -0.034 0.000 1.007 130 I CA -0.122 61.174 61.300 -0.008 0.000 1.142 130 I CB 1.171 39.124 38.000 -0.079 0.000 1.289 130 I HN 0.427 nan 8.210 nan 0.000 0.453 131 V N 4.245 124.136 119.914 -0.039 0.000 2.854 131 V HA 0.057 4.164 4.120 -0.022 0.000 0.236 131 V C 1.144 177.208 176.094 -0.051 0.000 1.157 131 V CA 0.884 63.162 62.300 -0.036 0.000 1.187 131 V CB 0.534 32.343 31.823 -0.024 0.000 0.949 131 V HN 0.797 nan 8.190 nan 0.000 0.488 132 T N -2.072 112.448 114.554 -0.056 0.000 2.897 132 T HA 0.334 4.671 4.350 -0.022 0.000 0.278 132 T C 0.845 175.496 174.700 -0.082 0.000 0.981 132 T CA 0.167 62.231 62.100 -0.060 0.000 0.973 132 T CB 1.972 70.809 68.868 -0.053 0.000 1.092 132 T HN 0.158 nan 8.240 nan 0.000 0.543 133 E N 0.072 120.225 120.200 -0.078 0.000 2.077 133 E HA -0.069 4.268 4.350 -0.022 0.000 0.193 133 E C 1.852 178.390 176.600 -0.104 0.000 0.989 133 E CA 1.347 57.691 56.400 -0.093 0.000 0.800 133 E CB -0.813 28.842 29.700 -0.075 0.000 0.746 133 E HN 0.686 nan 8.360 nan 0.000 0.452 134 L N 0.557 121.727 121.223 -0.087 0.000 2.141 134 L HA -0.155 4.172 4.340 -0.022 0.000 0.209 134 L C 1.953 178.748 176.870 -0.126 0.000 1.094 134 L CA 1.207 55.991 54.840 -0.094 0.000 0.763 134 L CB -0.452 41.559 42.059 -0.079 0.000 0.908 134 L HN 0.143 nan 8.230 nan 0.000 0.437 135 D N 0.222 120.554 120.400 -0.115 0.000 2.104 135 D HA -0.179 4.448 4.640 -0.022 0.000 0.194 135 D C 2.322 178.528 176.300 -0.157 0.000 0.994 135 D CA 1.205 55.134 54.000 -0.118 0.000 0.830 135 D CB -0.147 40.605 40.800 -0.080 0.000 0.959 135 D HN 0.244 nan 8.370 nan 0.000 0.452 136 R N 0.371 120.765 120.500 -0.176 0.000 2.091 136 R HA -0.121 4.206 4.340 -0.022 0.000 0.238 136 R C 2.426 178.553 176.300 -0.289 0.000 1.136 136 R CA 1.122 57.078 56.100 -0.240 0.000 0.959 136 R CB -0.222 29.935 30.300 -0.238 0.000 0.856 136 R HN 0.382 nan 8.270 nan 0.000 0.437 137 Q N 0.250 119.904 119.800 -0.244 0.000 2.124 137 Q HA -0.150 4.177 4.340 -0.022 0.000 0.202 137 Q C 1.346 177.231 176.000 -0.192 0.000 0.977 137 Q CA 1.178 56.852 55.803 -0.216 0.000 0.850 137 Q CB 0.001 28.716 28.738 -0.038 0.000 0.901 137 Q HN 0.314 nan 8.270 nan 0.000 0.429 138 D N 0.095 120.358 120.400 -0.229 0.000 2.310 138 D HA -0.064 4.564 4.640 -0.022 0.000 0.212 138 D C 0.850 177.001 176.300 -0.249 0.000 0.965 138 D CA 0.808 54.572 54.000 -0.393 0.000 0.879 138 D CB 0.133 40.609 40.800 -0.539 0.000 0.921 138 D HN 0.228 nan 8.370 nan 0.000 0.510 139 A N -0.259 122.435 122.820 -0.209 0.000 2.465 139 A HA 0.234 4.541 4.320 -0.022 0.000 0.255 139 A C 0.589 178.087 177.584 -0.143 0.000 1.274 139 A CA -0.121 51.891 52.037 -0.041 0.000 0.920 139 A CB 0.360 19.323 19.000 -0.061 0.000 1.033 139 A HN -0.033 nan 8.150 nan 0.000 0.516 140 T N 0.137 114.416 114.554 -0.458 0.000 2.823 140 T HA 0.694 5.031 4.350 -0.022 0.000 0.279 140 T C -1.096 173.259 174.700 -0.575 0.000 0.998 140 T CA 0.028 61.899 62.100 -0.381 0.000 0.994 140 T CB 0.838 69.384 68.868 -0.537 0.000 0.960 140 T HN 0.154 nan 8.240 nan 0.000 0.448 141 F N 0.985 121.064 119.950 0.215 0.000 2.626 141 F HA 0.561 5.077 4.527 -0.019 0.000 0.311 141 F C 0.097 176.179 175.800 0.470 0.000 1.088 141 F CA -1.235 56.978 58.000 0.355 0.000 0.949 141 F CB 2.035 41.260 39.000 0.376 0.000 1.322 141 F HN 0.263 nan 8.300 nan 0.000 0.461 142 K N 2.323 123.125 120.400 0.669 0.000 2.185 142 K HA 0.615 4.922 4.320 -0.022 0.000 0.269 142 K C -1.004 175.853 176.600 0.428 0.000 0.987 142 K CA -0.418 56.124 56.287 0.426 0.000 0.865 142 K CB 0.873 33.544 32.500 0.284 0.000 1.090 142 K HN 0.613 nan 8.250 nan 0.000 0.450 143 I N 5.588 126.355 120.570 0.328 0.000 2.396 143 I HA 0.119 4.276 4.170 -0.022 0.000 0.289 143 I C -0.094 176.131 176.117 0.180 0.000 1.056 143 I CA -0.480 61.020 61.300 0.332 0.000 1.365 143 I CB 0.658 38.835 38.000 0.295 0.000 1.407 143 I HN 0.404 nan 8.210 nan 0.000 0.509 144 I N 5.853 126.506 120.570 0.137 0.000 2.330 144 I HA 0.218 4.375 4.170 -0.022 0.000 0.286 144 I C 0.304 176.439 176.117 0.029 0.000 1.025 144 I CA -0.112 61.245 61.300 0.095 0.000 1.197 144 I CB 0.872 38.958 38.000 0.144 0.000 1.358 144 I HN 0.470 nan 8.210 nan 0.000 0.467 145 S N 6.162 121.883 115.700 0.035 0.000 2.580 145 S HA 0.429 4.886 4.470 -0.022 0.000 0.274 145 S C 0.231 174.834 174.600 0.005 0.000 1.329 145 S CA -0.553 57.661 58.200 0.025 0.000 1.036 145 S CB 1.569 64.793 63.200 0.038 0.000 0.919 145 S HN 0.499 nan 8.310 nan 0.000 0.515 146 E N 0.000 120.199 120.200 -0.002 0.000 2.725 146 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 146 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 146 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440