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 1ulc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.051 176.300 -0.415 0.000 1.140 1 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 1 M CB 0.000 32.452 32.600 -0.246 0.000 1.302 2 L N 5.397 126.337 121.223 -0.472 0.000 2.334 2 L HA 0.817 5.157 4.340 0.000 0.000 0.277 2 L C -1.846 174.622 176.870 -0.671 0.000 1.075 2 L CA 0.240 54.825 54.840 -0.424 0.000 0.804 2 L CB 0.932 42.806 42.059 -0.307 0.000 1.174 2 L HN 0.735 nan 8.230 nan 0.000 0.438 3 Y N 2.084 122.271 120.300 -0.187 0.000 2.562 3 Y HA 0.440 4.991 4.550 0.000 0.000 0.345 3 Y C -0.800 175.030 175.900 -0.117 0.000 1.045 3 Y CA -0.655 57.354 58.100 -0.152 0.000 1.028 3 Y CB 1.773 40.194 38.460 -0.065 0.000 1.297 3 Y HN 0.552 nan 8.280 nan 0.000 0.463 4 H N 2.501 121.690 119.070 0.199 0.000 2.725 4 H HA 0.313 4.870 4.556 0.000 0.000 0.283 4 H C -1.253 174.157 175.328 0.135 0.000 1.110 4 H CA -0.852 55.237 56.048 0.069 0.000 1.289 4 H CB 1.187 30.988 29.762 0.066 0.000 1.400 4 H HN 0.308 nan 8.280 nan 0.000 0.493 5 L N 4.566 125.898 121.223 0.181 0.000 2.295 5 L HA 0.271 4.611 4.340 0.000 0.000 0.288 5 L C -1.194 175.837 176.870 0.268 0.000 1.079 5 L CA -0.078 54.897 54.840 0.225 0.000 0.830 5 L CB -0.763 41.365 42.059 0.115 0.000 1.200 5 L HN 0.320 nan 8.230 nan 0.000 0.438 6 F N 3.733 123.834 119.950 0.252 0.000 2.382 6 F HA 0.312 4.839 4.527 0.000 0.000 0.331 6 F C 0.661 176.587 175.800 0.211 0.000 1.121 6 F CA -0.134 58.003 58.000 0.229 0.000 1.183 6 F CB 1.006 40.068 39.000 0.102 0.000 1.207 6 F HN 0.236 nan 8.300 nan 0.000 0.555 7 V N 3.944 123.914 119.914 0.094 0.000 2.740 7 V HA 0.066 4.186 4.120 0.000 0.000 0.303 7 V C 0.108 176.054 176.094 -0.248 0.000 1.054 7 V CA -0.511 61.431 62.300 -0.597 0.000 1.106 7 V CB 0.153 31.561 31.823 -0.692 0.000 0.957 7 V HN 0.871 nan 8.190 nan 0.000 0.486 8 N N 4.110 122.626 118.700 -0.306 0.000 2.738 8 N HA -0.204 4.537 4.740 0.000 0.000 0.249 8 N C -0.388 175.094 175.510 -0.046 0.000 1.047 8 N CA 1.526 54.489 53.050 -0.145 0.000 0.707 8 N CB -1.354 37.054 38.487 -0.131 0.000 0.937 8 N HN 0.987 nan 8.380 nan 0.000 0.545 9 N N -0.808 117.899 118.700 0.011 0.000 3.449 9 N HA 0.339 5.079 4.740 0.000 0.000 0.312 9 N C -1.793 173.774 175.510 0.094 0.000 1.557 9 N CA -0.507 52.576 53.050 0.055 0.000 0.864 9 N CB 0.981 39.522 38.487 0.090 0.000 1.799 9 N HN 0.220 nan 8.380 nan 0.000 0.554 10 Q N -0.646 119.207 119.800 0.087 0.000 2.737 10 Q HA 0.600 4.940 4.340 0.000 0.000 0.307 10 Q C -1.773 174.254 176.000 0.046 0.000 0.905 10 Q CA -0.967 54.872 55.803 0.059 0.000 0.753 10 Q CB 2.103 30.845 28.738 0.007 0.000 1.463 10 Q HN 0.323 nan 8.270 nan 0.000 0.455 11 V N -1.997 117.894 119.914 -0.038 0.000 2.638 11 V HA 0.619 4.740 4.120 0.000 0.000 0.306 11 V C -0.880 175.115 176.094 -0.166 0.000 1.052 11 V CA -0.845 61.411 62.300 -0.073 0.000 0.885 11 V CB 1.556 33.300 31.823 -0.132 0.000 0.999 11 V HN 0.841 nan 8.190 nan 0.000 0.424 12 K N 4.928 125.283 120.400 -0.076 0.000 2.316 12 K HA 0.523 4.843 4.320 0.000 0.000 0.289 12 K C -0.467 176.092 176.600 -0.069 0.000 1.070 12 K CA -0.606 55.645 56.287 -0.059 0.000 0.928 12 K CB 0.736 33.240 32.500 0.008 0.000 1.039 12 K HN 0.851 nan 8.250 nan 0.000 0.480 13 L N 4.241 125.391 121.223 -0.121 0.000 2.453 13 L HA -0.028 4.313 4.340 0.000 0.000 0.272 13 L C 1.562 178.506 176.870 0.123 0.000 1.182 13 L CA -0.216 54.592 54.840 -0.053 0.000 0.858 13 L CB 0.771 42.813 42.059 -0.030 0.000 1.120 13 L HN 0.775 nan 8.230 nan 0.000 0.474 14 Q N 2.630 122.582 119.800 0.252 0.000 2.124 14 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 14 Q C -0.340 175.735 176.000 0.125 0.000 0.977 14 Q CA 1.620 57.527 55.803 0.172 0.000 0.850 14 Q CB 0.217 29.051 28.738 0.160 0.000 0.901 14 Q HN 0.727 nan 8.270 nan 0.000 0.429 15 N N -0.130 118.656 118.700 0.144 0.000 2.262 15 N HA 0.256 4.997 4.740 0.000 0.000 0.295 15 N C -1.790 173.804 175.510 0.140 0.000 1.161 15 N CA -0.767 52.354 53.050 0.117 0.000 0.767 15 N CB 1.439 39.988 38.487 0.104 0.000 1.499 15 N HN -0.103 nan 8.380 nan 0.000 0.476 16 D N 0.492 120.965 120.400 0.121 0.000 2.458 16 D HA 0.020 4.660 4.640 0.000 0.000 0.243 16 D C -0.819 175.602 176.300 0.201 0.000 1.146 16 D CA 0.246 54.338 54.000 0.152 0.000 0.877 16 D CB 0.227 41.094 40.800 0.111 0.000 1.176 16 D HN 0.271 nan 8.370 nan 0.000 0.461 17 F N 3.664 123.687 119.950 0.121 0.000 2.438 17 F HA 0.172 4.700 4.527 0.000 0.000 0.360 17 F C 0.750 176.638 175.800 0.145 0.000 1.118 17 F CA -0.122 57.973 58.000 0.159 0.000 1.164 17 F CB 0.017 39.169 39.000 0.254 0.000 1.131 17 F HN 0.246 nan 8.300 nan 0.000 0.527 18 K N 5.667 125.936 120.400 -0.218 0.000 2.126 18 K HA 0.690 5.010 4.320 0.000 0.000 0.245 18 K C -3.123 173.301 176.600 -0.293 0.000 1.068 18 K CA -2.374 53.821 56.287 -0.155 0.000 0.877 18 K CB 0.869 33.334 32.500 -0.059 0.000 1.406 18 K HN 0.114 nan 8.250 nan 0.000 0.490 19 P HA -0.016 nan 4.420 nan 0.000 0.264 19 P C -0.671 176.511 177.300 -0.198 0.000 1.183 19 P CA 0.825 63.807 63.100 -0.196 0.000 0.763 19 P CB 0.351 31.979 31.700 -0.120 0.000 0.807 20 E N -0.989 119.079 120.200 -0.221 0.000 4.209 20 E HA -0.129 4.221 4.350 0.000 0.000 0.398 20 E C -0.089 176.380 176.600 -0.219 0.000 0.551 20 E CA 0.867 57.161 56.400 -0.177 0.000 1.443 20 E CB -1.947 27.690 29.700 -0.105 0.000 1.896 20 E HN 0.427 nan 8.360 nan 0.000 0.371 21 S N 0.703 116.177 115.700 -0.376 0.000 2.562 21 S HA 0.365 4.836 4.470 0.000 0.000 0.281 21 S C 0.318 174.720 174.600 -0.329 0.000 1.333 21 S CA -0.050 57.864 58.200 -0.476 0.000 1.052 21 S CB 1.511 64.071 63.200 -1.067 0.000 0.884 21 S HN 0.128 nan 8.310 nan 0.000 0.506 22 V N 2.104 122.073 119.914 0.091 0.000 2.588 22 V HA 0.735 4.856 4.120 0.000 0.000 0.304 22 V C -0.159 176.255 176.094 0.533 0.000 1.042 22 V CA -0.816 61.663 62.300 0.299 0.000 0.877 22 V CB 1.644 33.558 31.823 0.152 0.000 0.996 22 V HN 0.943 nan 8.190 nan 0.000 0.425 23 A N 3.613 126.722 122.820 0.481 0.000 2.304 23 A HA 0.886 5.206 4.320 0.000 0.000 0.314 23 A C -0.018 177.645 177.584 0.133 0.000 1.187 23 A CA -0.349 51.855 52.037 0.278 0.000 0.810 23 A CB 1.245 20.311 19.000 0.111 0.000 1.183 23 A HN 1.342 nan 8.150 nan 0.000 0.487 24 A N 3.839 126.721 122.820 0.104 0.000 2.322 24 A HA 0.638 4.959 4.320 0.000 0.000 0.327 24 A C -0.362 177.190 177.584 -0.054 0.000 1.394 24 A CA -0.279 51.778 52.037 0.032 0.000 0.921 24 A CB -0.255 18.801 19.000 0.093 0.000 1.153 24 A HN 0.735 nan 8.150 nan 0.000 0.523 25 I N 2.639 123.121 120.570 -0.147 0.000 2.331 25 I HA 0.390 4.561 4.170 0.000 0.000 0.292 25 I C 0.277 176.248 176.117 -0.243 0.000 0.998 25 I CA -0.155 60.992 61.300 -0.255 0.000 1.267 25 I CB 1.101 38.813 38.000 -0.480 0.000 1.386 25 I HN 0.606 nan 8.210 nan 0.000 0.476 26 R N 3.947 124.327 120.500 -0.202 0.000 2.575 26 R HA 0.449 4.789 4.340 0.000 0.000 0.293 26 R C -0.934 175.266 176.300 -0.168 0.000 0.983 26 R CA -0.610 55.386 56.100 -0.173 0.000 0.887 26 R CB 2.462 32.706 30.300 -0.093 0.000 1.184 26 R HN 0.599 nan 8.270 nan 0.000 0.445 27 S N 0.274 115.864 115.700 -0.184 0.000 2.578 27 S HA 0.174 4.645 4.470 0.000 0.000 0.283 27 S C 0.836 175.429 174.600 -0.011 0.000 1.195 27 S CA -0.604 57.543 58.200 -0.088 0.000 1.050 27 S CB 1.173 64.335 63.200 -0.062 0.000 1.012 27 S HN 0.663 nan 8.310 nan 0.000 0.511 28 S N 2.238 117.948 115.700 0.017 0.000 2.634 28 S HA 0.632 5.102 4.470 0.000 0.000 0.221 28 S C 0.277 174.916 174.600 0.066 0.000 0.952 28 S CA -0.025 58.189 58.200 0.024 0.000 0.930 28 S CB -0.285 62.913 63.200 -0.004 0.000 0.780 28 S HN 1.101 nan 8.310 nan 0.000 0.498 29 A N 0.752 123.645 122.820 0.122 0.000 2.586 29 A HA 0.723 5.043 4.320 0.000 0.000 0.290 29 A C -2.070 175.702 177.584 0.313 0.000 1.086 29 A CA -0.761 51.377 52.037 0.169 0.000 0.665 29 A CB 0.737 19.805 19.000 0.114 0.000 1.279 29 A HN 0.487 nan 8.150 nan 0.000 0.423 30 F N 1.820 121.840 119.950 0.116 0.000 2.659 30 F HA 0.464 4.991 4.527 0.000 0.000 0.342 30 F C -0.999 174.843 175.800 0.069 0.000 1.168 30 F CA -1.148 56.935 58.000 0.139 0.000 1.003 30 F CB 1.550 40.639 39.000 0.148 0.000 1.267 30 F HN 0.444 nan 8.300 nan 0.000 0.463 31 N N 4.582 122.996 118.700 -0.478 0.000 2.868 31 N HA 0.039 4.780 4.740 0.000 0.000 0.252 31 N C 1.165 176.238 175.510 -0.729 0.000 1.130 31 N CA 0.427 53.208 53.050 -0.448 0.000 1.026 31 N CB 1.152 39.476 38.487 -0.271 0.000 1.335 31 N HN 0.699 nan 8.380 nan 0.000 0.516 32 S N 1.544 116.770 115.700 -0.790 0.000 2.423 32 S HA -0.228 4.243 4.470 0.000 0.000 0.238 32 S C 1.243 175.671 174.600 -0.287 0.000 1.028 32 S CA 1.102 58.956 58.200 -0.577 0.000 1.000 32 S CB -0.116 63.008 63.200 -0.127 0.000 0.797 32 S HN 0.459 nan 8.310 nan 0.000 0.487 33 K N 1.552 121.809 120.400 -0.238 0.000 2.404 33 K HA 0.240 4.561 4.320 0.000 0.000 0.194 33 K C 1.210 177.697 176.600 -0.189 0.000 1.023 33 K CA 0.181 56.371 56.287 -0.161 0.000 1.094 33 K CB -0.000 32.431 32.500 -0.115 0.000 0.841 33 K HN 0.455 nan 8.250 nan 0.000 0.523 34 G N 0.757 109.397 108.800 -0.266 0.000 2.699 34 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 34 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 34 G C 0.269 175.018 174.900 -0.252 0.000 1.219 34 G CA -0.308 44.634 45.100 -0.265 0.000 0.866 34 G HN 0.227 nan 8.290 nan 0.000 0.572 35 G N -1.426 107.233 108.800 -0.236 0.000 2.702 35 G HA2 0.488 4.448 3.960 0.000 0.000 0.254 35 G HA3 0.488 4.448 3.960 0.000 0.000 0.254 35 G C 0.032 174.776 174.900 -0.260 0.000 1.380 35 G CA -0.341 44.625 45.100 -0.222 0.000 1.042 35 G HN 0.673 nan 8.290 nan 0.000 0.557 36 T N 1.120 115.541 114.554 -0.222 0.000 2.866 36 T HA 0.358 4.708 4.350 0.000 0.000 0.293 36 T C -0.063 174.505 174.700 -0.220 0.000 1.005 36 T CA 0.736 62.705 62.100 -0.219 0.000 1.162 36 T CB 0.135 68.905 68.868 -0.164 0.000 0.968 36 T HN 0.389 nan 8.240 nan 0.000 0.530 37 T N 3.806 118.219 114.554 -0.235 0.000 2.812 37 T HA 0.540 4.891 4.350 0.000 0.000 0.282 37 T C -0.325 174.266 174.700 -0.183 0.000 0.990 37 T CA -0.590 61.374 62.100 -0.227 0.000 0.960 37 T CB 1.356 70.049 68.868 -0.291 0.000 0.948 37 T HN 0.317 nan 8.240 nan 0.000 0.438 38 V N 3.600 123.380 119.914 -0.225 0.000 2.628 38 V HA 0.654 4.775 4.120 0.000 0.000 0.306 38 V C -1.106 174.805 176.094 -0.304 0.000 1.045 38 V CA -0.846 61.337 62.300 -0.195 0.000 0.905 38 V CB 1.691 33.476 31.823 -0.064 0.000 0.997 38 V HN 0.862 nan 8.190 nan 0.000 0.436 39 F N 2.914 122.879 119.950 0.025 0.000 2.539 39 F HA 0.528 5.055 4.527 0.000 0.000 0.328 39 F C 0.178 176.002 175.800 0.039 0.000 1.148 39 F CA -0.597 57.427 58.000 0.040 0.000 0.940 39 F CB 1.851 40.865 39.000 0.023 0.000 1.194 39 F HN 0.391 nan 8.300 nan 0.000 0.438 40 N N 3.008 121.837 118.700 0.216 0.000 2.314 40 N HA 0.411 5.151 4.740 0.000 0.000 0.304 40 N C -1.448 174.104 175.510 0.069 0.000 1.073 40 N CA -0.519 52.660 53.050 0.214 0.000 0.822 40 N CB 1.933 40.552 38.487 0.220 0.000 1.280 40 N HN 0.307 nan 8.380 nan 0.000 0.489 41 F N 1.908 121.849 119.950 -0.015 0.000 2.332 41 F HA 0.429 4.956 4.527 0.000 0.000 0.368 41 F C 0.210 176.020 175.800 0.016 0.000 1.110 41 F CA -0.575 57.382 58.000 -0.072 0.000 1.087 41 F CB 0.609 39.492 39.000 -0.195 0.000 1.235 41 F HN 0.120 nan 8.300 nan 0.000 0.470 42 L N 2.922 124.205 121.223 0.100 0.000 2.334 42 L HA 0.575 4.915 4.340 0.000 0.000 0.275 42 L C 0.498 177.436 176.870 0.114 0.000 1.036 42 L CA -0.763 54.138 54.840 0.102 0.000 0.807 42 L CB 1.571 43.659 42.059 0.048 0.000 1.231 42 L HN 0.573 nan 8.230 nan 0.000 0.438 43 S N 0.979 116.749 115.700 0.117 0.000 2.681 43 S HA 0.472 4.942 4.470 0.000 0.000 0.270 43 S C 1.112 175.758 174.600 0.076 0.000 1.209 43 S CA -0.134 58.134 58.200 0.114 0.000 0.988 43 S CB 1.434 64.703 63.200 0.115 0.000 1.006 43 S HN 0.694 nan 8.310 nan 0.000 0.558 44 A N 0.470 123.332 122.820 0.071 0.000 2.019 44 A HA 0.159 4.479 4.320 0.000 0.000 0.219 44 A C 1.934 179.542 177.584 0.039 0.000 1.164 44 A CA 1.434 53.501 52.037 0.051 0.000 0.644 44 A CB -1.549 17.481 19.000 0.050 0.000 0.805 44 A HN 1.172 nan 8.150 nan 0.000 0.449 45 G N -1.436 107.390 108.800 0.043 0.000 3.088 45 G HA2 0.315 4.275 3.960 0.000 0.000 0.212 45 G HA3 0.315 4.275 3.960 0.000 0.000 0.212 45 G C 0.259 175.174 174.900 0.024 0.000 1.173 45 G CA 0.481 45.599 45.100 0.031 0.000 0.779 45 G HN 0.598 nan 8.290 nan 0.000 0.540 46 E N -0.578 119.640 120.200 0.030 0.000 2.868 46 E HA -0.152 4.198 4.350 0.000 0.000 0.278 46 E C -0.505 176.106 176.600 0.020 0.000 1.009 46 E CA 0.130 56.544 56.400 0.022 0.000 0.856 46 E CB -1.540 28.163 29.700 0.006 0.000 1.428 46 E HN 0.434 nan 8.360 nan 0.000 0.423 47 N N 0.589 119.313 118.700 0.039 0.000 2.524 47 N HA 0.321 5.061 4.740 0.000 0.000 0.283 47 N C 0.190 175.745 175.510 0.074 0.000 1.142 47 N CA -0.116 52.957 53.050 0.039 0.000 0.984 47 N CB 0.711 39.234 38.487 0.060 0.000 1.155 47 N HN 0.103 nan 8.380 nan 0.000 0.467 48 I N 3.108 123.719 120.570 0.068 0.000 2.282 48 I HA 0.078 4.248 4.170 0.000 0.000 0.290 48 I C 1.461 177.702 176.117 0.208 0.000 1.090 48 I CA -0.199 61.184 61.300 0.139 0.000 1.231 48 I CB 0.422 38.497 38.000 0.126 0.000 1.434 48 I HN 0.348 nan 8.210 nan 0.000 0.487 49 L N 5.659 127.023 121.223 0.236 0.000 2.056 49 L HA 0.009 4.349 4.340 0.000 0.000 0.207 49 L C 0.439 177.483 176.870 0.290 0.000 1.078 49 L CA 1.132 56.153 54.840 0.302 0.000 0.749 49 L CB -0.154 42.118 42.059 0.356 0.000 0.901 49 L HN 0.449 nan 8.230 nan 0.000 0.433 50 L N -0.681 120.628 121.223 0.144 0.000 2.482 50 L HA 0.402 4.742 4.340 0.000 0.000 0.269 50 L C -1.031 175.904 176.870 0.109 0.000 0.967 50 L CA -0.433 54.363 54.840 -0.073 0.000 0.851 50 L CB 1.239 42.913 42.059 -0.641 0.000 1.242 50 L HN -0.019 nan 8.230 nan 0.000 0.404 51 H N 5.181 124.261 119.070 0.017 0.000 2.481 51 H HA 0.707 5.263 4.556 0.000 0.000 0.333 51 H C -1.245 174.026 175.328 -0.095 0.000 1.066 51 H CA -0.456 55.635 56.048 0.071 0.000 1.209 51 H CB 1.066 30.953 29.762 0.209 0.000 1.445 51 H HN 0.591 nan 8.280 nan 0.000 0.488 52 I N 4.382 124.644 120.570 -0.513 0.000 2.382 52 I HA 0.193 4.363 4.170 0.000 0.000 0.286 52 I C -0.318 175.421 176.117 -0.629 0.000 1.002 52 I CA -0.608 60.339 61.300 -0.589 0.000 1.135 52 I CB 1.664 39.547 38.000 -0.196 0.000 1.288 52 I HN 0.482 nan 8.210 nan 0.000 0.448 53 S N 7.685 122.996 115.700 -0.648 0.000 2.520 53 S HA 0.565 5.035 4.470 0.000 0.000 0.324 53 S C -0.398 174.060 174.600 -0.237 0.000 1.069 53 S CA -0.533 57.423 58.200 -0.407 0.000 1.121 53 S CB 0.217 63.234 63.200 -0.305 0.000 0.971 53 S HN 0.452 nan 8.310 nan 0.000 0.463 54 I N 5.868 126.360 120.570 -0.131 0.000 2.281 54 I HA 0.333 4.503 4.170 0.000 0.000 0.293 54 I C 0.374 176.365 176.117 -0.211 0.000 1.085 54 I CA -0.192 61.073 61.300 -0.059 0.000 1.257 54 I CB 0.412 38.463 38.000 0.085 0.000 1.430 54 I HN 0.390 nan 8.210 nan 0.000 0.489 55 R N 8.209 128.562 120.500 -0.246 0.000 2.278 55 R HA 0.257 4.597 4.340 0.000 0.000 0.322 55 R C -1.781 174.204 176.300 -0.526 0.000 1.058 55 R CA -1.483 54.432 56.100 -0.308 0.000 0.991 55 R CB 0.993 31.183 30.300 -0.183 0.000 1.140 55 R HN 0.387 nan 8.270 nan 0.000 0.518 56 P HA -0.143 nan 4.420 nan 0.000 0.214 56 P C 1.138 178.235 177.300 -0.337 0.000 1.162 56 P CA 1.258 63.781 63.100 -0.960 0.000 0.874 56 P CB 0.220 31.520 31.700 -0.667 0.000 0.784 57 G N -0.370 108.294 108.800 -0.228 0.000 2.807 57 G HA2 -0.169 3.792 3.960 0.000 0.000 0.207 57 G HA3 -0.169 3.792 3.960 0.000 0.000 0.207 57 G C 1.237 176.090 174.900 -0.079 0.000 1.151 57 G CA 0.205 45.237 45.100 -0.114 0.000 0.800 57 G HN 0.383 nan 8.290 nan 0.000 0.523 58 E N -0.426 119.719 120.200 -0.091 0.000 2.676 58 E HA 0.043 4.393 4.350 0.000 0.000 0.225 58 E C 0.656 177.252 176.600 -0.008 0.000 0.944 58 E CA -0.330 56.042 56.400 -0.047 0.000 1.156 58 E CB 0.135 29.797 29.700 -0.063 0.000 1.117 58 E HN 0.182 nan 8.360 nan 0.000 0.523 59 N N 0.779 119.482 118.700 0.006 0.000 2.705 59 N HA -0.190 4.551 4.740 0.000 0.000 0.255 59 N C -1.707 173.889 175.510 0.143 0.000 1.008 59 N CA 0.958 54.092 53.050 0.141 0.000 0.742 59 N CB -0.932 37.641 38.487 0.144 0.000 0.906 59 N HN 0.117 nan 8.380 nan 0.000 0.541 60 V N 0.885 120.856 119.914 0.094 0.000 3.147 60 V HA 0.612 4.733 4.120 0.000 0.000 0.299 60 V C -1.004 175.124 176.094 0.058 0.000 1.302 60 V CA -0.925 61.431 62.300 0.094 0.000 1.015 60 V CB 1.897 33.751 31.823 0.051 0.000 1.086 60 V HN 0.184 nan 8.190 nan 0.000 0.437 61 I N 5.153 125.773 120.570 0.083 0.000 2.406 61 I HA 0.566 4.736 4.170 0.000 0.000 0.290 61 I C -0.714 175.378 176.117 -0.041 0.000 0.999 61 I CA -0.906 60.394 61.300 -0.000 0.000 1.124 61 I CB 1.967 39.997 38.000 0.049 0.000 1.289 61 I HN 0.323 nan 8.210 nan 0.000 0.441 62 V N 6.506 126.300 119.914 -0.200 0.000 2.435 62 V HA 0.446 4.566 4.120 0.000 0.000 0.290 62 V C -0.579 175.314 176.094 -0.334 0.000 1.030 62 V CA -0.559 61.664 62.300 -0.127 0.000 0.881 62 V CB 1.490 33.257 31.823 -0.094 0.000 0.983 62 V HN 0.358 nan 8.190 nan 0.000 0.445 63 F N 3.562 123.535 119.950 0.039 0.000 2.458 63 F HA 0.690 5.217 4.527 0.000 0.000 0.336 63 F C 0.395 176.262 175.800 0.111 0.000 1.114 63 F CA -0.278 57.705 58.000 -0.029 0.000 0.987 63 F CB 1.751 40.707 39.000 -0.074 0.000 1.130 63 F HN 0.489 nan 8.300 nan 0.000 0.458 64 N N 0.059 118.908 118.700 0.249 0.000 3.179 64 N HA 0.572 5.312 4.740 0.000 0.000 0.250 64 N C -1.720 174.106 175.510 0.527 0.000 1.507 64 N CA -0.518 52.791 53.050 0.433 0.000 0.883 64 N CB 2.291 40.925 38.487 0.246 0.000 1.435 64 N HN 0.473 nan 8.380 nan 0.000 0.532 65 S N -0.562 115.510 115.700 0.621 0.000 2.607 65 S HA 0.854 5.325 4.470 0.000 0.000 0.273 65 S C -1.381 173.441 174.600 0.370 0.000 1.148 65 S CA -0.805 57.696 58.200 0.500 0.000 0.833 65 S CB 2.588 66.062 63.200 0.457 0.000 1.130 65 S HN 0.746 nan 8.310 nan 0.000 0.470 66 R N 0.371 120.945 120.500 0.122 0.000 2.833 66 R HA 0.412 4.752 4.340 0.000 0.000 0.259 66 R C -2.066 174.170 176.300 -0.107 0.000 1.047 66 R CA -0.864 55.177 56.100 -0.100 0.000 0.916 66 R CB 0.049 30.027 30.300 -0.537 0.000 1.259 66 R HN 0.506 nan 8.270 nan 0.000 0.482 67 L N 3.070 124.238 121.223 -0.091 0.000 2.436 67 L HA 0.230 4.570 4.340 0.000 0.000 0.265 67 L C 1.929 178.734 176.870 -0.108 0.000 1.168 67 L CA -0.405 54.399 54.840 -0.060 0.000 0.815 67 L CB 0.728 42.767 42.059 -0.034 0.000 1.109 67 L HN 0.900 nan 8.230 nan 0.000 0.462 68 K N 1.568 121.926 120.400 -0.069 0.000 2.117 68 K HA -0.244 4.076 4.320 0.000 0.000 0.215 68 K C 0.620 177.156 176.600 -0.107 0.000 1.053 68 K CA 2.224 58.465 56.287 -0.077 0.000 0.935 68 K CB 0.048 32.524 32.500 -0.040 0.000 0.719 68 K HN 0.642 nan 8.250 nan 0.000 0.460 69 N N -0.113 118.531 118.700 -0.093 0.000 2.416 69 N HA 0.154 4.894 4.740 0.000 0.000 0.267 69 N C -0.329 175.118 175.510 -0.106 0.000 1.294 69 N CA 0.152 53.144 53.050 -0.097 0.000 0.891 69 N CB 1.528 39.979 38.487 -0.061 0.000 1.238 69 N HN 0.241 nan 8.380 nan 0.000 0.508 70 G N -0.526 108.188 108.800 -0.144 0.000 2.667 70 G HA2 0.728 4.688 3.960 0.000 0.000 0.310 70 G HA3 0.728 4.688 3.960 0.000 0.000 0.310 70 G C -0.645 174.132 174.900 -0.206 0.000 1.259 70 G CA -0.451 44.571 45.100 -0.131 0.000 1.019 70 G HN 0.170 nan 8.290 nan 0.000 0.496 71 A N -1.083 121.656 122.820 -0.135 0.000 2.271 71 A HA 0.649 4.969 4.320 0.000 0.000 0.288 71 A C -0.611 176.908 177.584 -0.108 0.000 1.094 71 A CA -0.641 51.318 52.037 -0.130 0.000 0.828 71 A CB 0.351 19.347 19.000 -0.007 0.000 1.091 71 A HN 0.610 nan 8.150 nan 0.000 0.493 72 W N -0.077 121.232 121.300 0.015 0.000 2.126 72 W HA 0.441 5.101 4.660 0.000 0.000 0.346 72 W C 1.035 177.587 176.519 0.055 0.000 1.279 72 W CA 0.662 58.024 57.345 0.028 0.000 1.259 72 W CB 0.701 30.169 29.460 0.014 0.000 1.133 72 W HN 0.920 nan 8.180 nan 0.000 0.592 73 G N 1.273 110.309 108.800 0.395 0.000 2.736 73 G HA2 0.554 4.514 3.960 0.000 0.000 0.229 73 G HA3 0.554 4.514 3.960 0.000 0.000 0.229 73 G C -2.493 172.545 174.900 0.231 0.000 1.380 73 G CA -1.101 44.152 45.100 0.255 0.000 1.040 73 G HN 0.252 nan 8.290 nan 0.000 0.568 74 P HA 0.231 nan 4.420 nan 0.000 0.279 74 P C -0.709 176.700 177.300 0.182 0.000 1.239 74 P CA -0.049 63.141 63.100 0.151 0.000 0.789 74 P CB 1.420 33.189 31.700 0.115 0.000 0.933 75 E N 1.610 121.897 120.200 0.145 0.000 2.313 75 E HA 0.174 4.524 4.350 0.000 0.000 0.276 75 E C -0.235 176.483 176.600 0.197 0.000 1.031 75 E CA -0.252 56.244 56.400 0.160 0.000 0.857 75 E CB 0.837 30.586 29.700 0.081 0.000 1.040 75 E HN 0.414 nan 8.360 nan 0.000 0.408 76 E N 2.932 123.309 120.200 0.295 0.000 2.129 76 E HA 0.278 4.628 4.350 0.000 0.000 0.268 76 E C -0.590 176.227 176.600 0.362 0.000 0.900 76 E CA -0.372 56.212 56.400 0.306 0.000 0.755 76 E CB 1.398 31.327 29.700 0.381 0.000 1.117 76 E HN 0.232 nan 8.360 nan 0.000 0.410 77 R N 2.198 122.853 120.500 0.257 0.000 2.856 77 R HA 0.746 5.086 4.340 0.000 0.000 0.258 77 R C -0.167 176.276 176.300 0.237 0.000 1.066 77 R CA -0.751 55.498 56.100 0.249 0.000 1.045 77 R CB 1.412 31.799 30.300 0.146 0.000 1.178 77 R HN 0.505 nan 8.270 nan 0.000 0.499 78 I N -3.348 117.357 120.570 0.224 0.000 2.882 78 I HA 0.433 4.603 4.170 0.000 0.000 0.298 78 I C -2.917 173.282 176.117 0.137 0.000 1.462 78 I CA -3.004 58.404 61.300 0.180 0.000 1.000 78 I CB 2.469 40.604 38.000 0.226 0.000 1.340 78 I HN 0.278 nan 8.210 nan 0.000 0.462 79 P HA 0.046 nan 4.420 nan 0.000 0.268 79 P C -0.491 176.850 177.300 0.069 0.000 1.204 79 P CA 0.166 63.314 63.100 0.080 0.000 0.768 79 P CB 0.246 31.973 31.700 0.044 0.000 0.842 80 Y N 5.058 125.348 120.300 -0.016 0.000 2.286 80 Y HA 0.133 4.683 4.550 0.000 0.000 0.293 80 Y C 0.998 176.883 175.900 -0.025 0.000 1.124 80 Y CA 0.647 58.730 58.100 -0.028 0.000 1.178 80 Y CB -0.645 37.835 38.460 0.034 0.000 1.010 80 Y HN 0.378 nan 8.280 nan 0.000 0.536 81 A N 2.091 124.802 122.820 -0.183 0.000 2.561 81 A HA 0.022 4.342 4.320 0.000 0.000 0.234 81 A C 0.570 177.998 177.584 -0.261 0.000 1.055 81 A CA 0.380 52.271 52.037 -0.244 0.000 0.756 81 A CB -0.721 18.242 19.000 -0.062 0.000 0.986 81 A HN 0.678 nan 8.150 nan 0.000 0.505 82 E N 0.632 120.689 120.200 -0.238 0.000 2.197 82 E HA -0.264 4.086 4.350 0.000 0.000 0.184 82 E C -0.157 176.382 176.600 -0.103 0.000 1.439 82 E CA 1.262 57.568 56.400 -0.157 0.000 0.688 82 E CB -1.093 28.497 29.700 -0.183 0.000 1.090 82 E HN 0.623 nan 8.360 nan 0.000 0.341 83 K N -0.030 120.218 120.400 -0.254 0.000 2.424 83 K HA 0.246 4.566 4.320 0.000 0.000 0.200 83 K C 0.318 176.605 176.600 -0.522 0.000 1.279 83 K CA 0.610 56.617 56.287 -0.466 0.000 0.918 83 K CB 0.426 32.281 32.500 -1.074 0.000 1.287 83 K HN 0.217 nan 8.250 nan 0.000 0.502 84 F N 1.694 121.566 119.950 -0.130 0.000 2.422 84 F HA 0.424 4.952 4.527 0.000 0.000 0.333 84 F C 0.722 176.346 175.800 -0.292 0.000 1.095 84 F CA -0.919 56.968 58.000 -0.188 0.000 1.038 84 F CB 1.271 40.218 39.000 -0.089 0.000 1.156 84 F HN -0.276 nan 8.300 nan 0.000 0.483 85 R N 5.072 125.457 120.500 -0.191 0.000 2.337 85 R HA 0.406 4.746 4.340 0.000 0.000 0.319 85 R C -2.970 173.220 176.300 -0.183 0.000 0.954 85 R CA -1.925 54.055 56.100 -0.200 0.000 0.840 85 R CB 1.313 31.386 30.300 -0.378 0.000 1.164 85 R HN 0.304 nan 8.270 nan 0.000 0.472 86 P HA 0.148 nan 4.420 nan 0.000 0.274 86 P C -2.182 175.129 177.300 0.018 0.000 1.237 86 P CA -1.012 62.047 63.100 -0.067 0.000 0.793 86 P CB 1.010 32.729 31.700 0.032 0.000 0.977 87 P HA 0.107 nan 4.420 nan 0.000 0.261 87 P C -0.190 177.174 177.300 0.107 0.000 1.268 87 P CA 0.488 63.660 63.100 0.120 0.000 0.833 87 P CB 0.264 32.023 31.700 0.099 0.000 1.231 88 N N 2.004 120.730 118.700 0.044 0.000 2.886 88 N HA 0.211 4.952 4.740 0.000 0.000 0.285 88 N C -2.550 172.944 175.510 -0.026 0.000 1.706 88 N CA -1.494 51.566 53.050 0.016 0.000 0.904 88 N CB 0.933 39.417 38.487 -0.005 0.000 1.224 88 N HN 0.230 nan 8.380 nan 0.000 0.488 89 P HA 0.033 nan 4.420 nan 0.000 0.269 89 P C -0.412 176.809 177.300 -0.132 0.000 1.215 89 P CA 0.140 63.223 63.100 -0.028 0.000 0.780 89 P CB 1.271 33.027 31.700 0.092 0.000 0.898 90 S N 0.898 116.565 115.700 -0.055 0.000 2.618 90 S HA 0.777 5.248 4.470 0.000 0.000 0.277 90 S C -0.847 173.749 174.600 -0.007 0.000 1.138 90 S CA -0.855 57.274 58.200 -0.119 0.000 0.844 90 S CB 1.202 64.339 63.200 -0.105 0.000 1.127 90 S HN 0.335 nan 8.310 nan 0.000 0.474 91 I N 1.121 121.617 120.570 -0.125 0.000 2.569 91 I HA 0.460 4.630 4.170 0.000 0.000 0.290 91 I C -0.968 175.034 176.117 -0.191 0.000 1.088 91 I CA -0.540 60.681 61.300 -0.132 0.000 1.047 91 I CB 2.670 40.580 38.000 -0.149 0.000 1.237 91 I HN 0.657 nan 8.210 nan 0.000 0.421 92 T N 5.037 119.466 114.554 -0.207 0.000 2.840 92 T HA 0.501 4.851 4.350 0.000 0.000 0.287 92 T C -0.476 174.142 174.700 -0.137 0.000 0.991 92 T CA -0.459 61.564 62.100 -0.129 0.000 0.964 92 T CB 1.973 70.784 68.868 -0.095 0.000 0.954 92 T HN 0.186 nan 8.240 nan 0.000 0.438 93 V N 5.242 125.122 119.914 -0.057 0.000 2.417 93 V HA 0.571 4.691 4.120 0.000 0.000 0.291 93 V C -0.313 175.869 176.094 0.146 0.000 1.024 93 V CA -0.760 61.504 62.300 -0.061 0.000 0.861 93 V CB 1.437 33.088 31.823 -0.286 0.000 0.985 93 V HN 0.794 nan 8.190 nan 0.000 0.436 94 I N 3.474 124.102 120.570 0.097 0.000 2.436 94 I HA 0.372 4.542 4.170 0.000 0.000 0.289 94 I C -0.669 175.412 176.117 -0.060 0.000 1.010 94 I CA -0.502 60.798 61.300 -0.000 0.000 1.098 94 I CB 2.146 40.031 38.000 -0.191 0.000 1.266 94 I HN 0.528 nan 8.210 nan 0.000 0.434 95 D N 5.778 126.089 120.400 -0.149 0.000 2.365 95 D HA 0.106 4.747 4.640 0.000 0.000 0.237 95 D C 0.357 176.432 176.300 -0.374 0.000 1.190 95 D CA 0.048 53.906 54.000 -0.236 0.000 0.867 95 D CB 0.619 41.224 40.800 -0.324 0.000 1.050 95 D HN 0.473 nan 8.370 nan 0.000 0.491 96 H N 2.962 121.960 119.070 -0.119 0.000 2.537 96 H HA 0.196 4.752 4.556 0.000 0.000 0.295 96 H C 1.581 176.837 175.328 -0.120 0.000 1.054 96 H CA 0.543 56.541 56.048 -0.083 0.000 1.156 96 H CB 0.751 30.504 29.762 -0.014 0.000 1.468 96 H HN 0.766 nan 8.280 nan 0.000 0.551 97 G N 2.111 110.843 108.800 -0.114 0.000 4.526 97 G HA2 -0.391 3.569 3.960 0.000 0.000 0.217 97 G HA3 -0.391 3.569 3.960 0.000 0.000 0.217 97 G C 1.194 176.017 174.900 -0.129 0.000 1.428 97 G CA 0.537 45.568 45.100 -0.114 0.000 0.928 97 G HN 0.521 nan 8.290 nan 0.000 0.639 98 D N 1.705 122.057 120.400 -0.081 0.000 2.354 98 D HA 0.159 4.800 4.640 0.000 0.000 0.209 98 D C 1.180 177.428 176.300 -0.085 0.000 1.015 98 D CA 1.244 55.199 54.000 -0.075 0.000 0.867 98 D CB 0.070 40.841 40.800 -0.049 0.000 0.933 98 D HN 1.043 nan 8.370 nan 0.000 0.520 99 R N -1.860 118.581 120.500 -0.098 0.000 2.728 99 R HA 0.502 4.842 4.340 0.000 0.000 0.274 99 R C -1.641 174.621 176.300 -0.063 0.000 1.030 99 R CA -0.883 55.192 56.100 -0.041 0.000 0.876 99 R CB 0.192 30.545 30.300 0.089 0.000 1.259 99 R HN -0.141 nan 8.270 nan 0.000 0.468 100 F N 0.215 120.287 119.950 0.203 0.000 2.483 100 F HA 0.445 4.972 4.527 0.000 0.000 0.329 100 F C 0.294 176.173 175.800 0.132 0.000 1.064 100 F CA -0.676 57.406 58.000 0.137 0.000 0.986 100 F CB 2.099 41.133 39.000 0.056 0.000 1.218 100 F HN 0.380 nan 8.300 nan 0.000 0.484 101 Q N 2.384 122.345 119.800 0.268 0.000 2.330 101 Q HA 0.572 4.912 4.340 0.000 0.000 0.269 101 Q C -1.794 174.113 176.000 -0.155 0.000 1.022 101 Q CA -0.794 54.992 55.803 -0.029 0.000 0.796 101 Q CB 1.609 30.462 28.738 0.191 0.000 1.271 101 Q HN 0.595 nan 8.270 nan 0.000 0.450 102 I N 3.465 123.832 120.570 -0.338 0.000 2.382 102 I HA 0.454 4.624 4.170 0.000 0.000 0.286 102 I C -0.290 175.510 176.117 -0.530 0.000 1.002 102 I CA -0.255 60.811 61.300 -0.390 0.000 1.135 102 I CB 1.693 39.492 38.000 -0.335 0.000 1.288 102 I HN 0.398 nan 8.210 nan 0.000 0.448 103 R N 5.173 125.378 120.500 -0.493 0.000 2.494 103 R HA 0.661 5.002 4.340 0.000 0.000 0.305 103 R C -0.968 175.031 176.300 -0.502 0.000 0.959 103 R CA -0.544 55.310 56.100 -0.410 0.000 0.864 103 R CB 1.450 31.627 30.300 -0.205 0.000 1.159 103 R HN 0.397 nan 8.270 nan 0.000 0.446 104 F N 0.398 120.281 119.950 -0.112 0.000 2.476 104 F HA 0.206 4.733 4.527 0.000 0.000 0.358 104 F C 1.779 177.457 175.800 -0.205 0.000 1.091 104 F CA -0.568 57.330 58.000 -0.170 0.000 1.131 104 F CB 0.494 39.281 39.000 -0.355 0.000 1.653 104 F HN 0.458 nan 8.300 nan 0.000 0.518 105 D N -1.122 119.234 120.400 -0.072 0.000 2.149 105 D HA -0.073 4.568 4.640 0.000 0.000 0.201 105 D C -0.251 175.798 176.300 -0.419 0.000 0.972 105 D CA 1.663 55.454 54.000 -0.348 0.000 0.835 105 D CB 0.029 40.472 40.800 -0.595 0.000 0.966 105 D HN 0.258 nan 8.370 nan 0.000 0.476 106 Y N -0.658 119.614 120.300 -0.047 0.000 2.630 106 Y HA 0.472 5.023 4.550 0.000 0.000 0.337 106 Y C 1.120 177.000 175.900 -0.032 0.000 1.051 106 Y CA -0.819 57.249 58.100 -0.054 0.000 1.121 106 Y CB 1.967 40.371 38.460 -0.093 0.000 1.299 106 Y HN 0.048 nan 8.280 nan 0.000 0.498 107 G N 0.632 109.532 108.800 0.166 0.000 2.814 107 G HA2 -0.104 3.856 3.960 0.000 0.000 0.677 107 G HA3 -0.104 3.856 3.960 0.000 0.000 0.677 107 G C -0.341 174.605 174.900 0.076 0.000 1.429 107 G CA -0.594 44.560 45.100 0.090 0.000 0.868 107 G HN 0.932 nan 8.290 nan 0.000 0.553 108 T N -1.057 113.534 114.554 0.061 0.000 2.788 108 T HA 0.632 4.982 4.350 0.000 0.000 0.287 108 T C 1.024 175.736 174.700 0.020 0.000 1.007 108 T CA 0.354 62.485 62.100 0.051 0.000 1.005 108 T CB 1.129 70.037 68.868 0.067 0.000 1.012 108 T HN 1.381 nan 8.240 nan 0.000 0.530 109 S N 0.397 116.075 115.700 -0.037 0.000 2.593 109 S HA 0.401 4.871 4.470 0.000 0.000 0.269 109 S C -0.005 174.407 174.600 -0.313 0.000 1.334 109 S CA -0.626 57.436 58.200 -0.230 0.000 1.015 109 S CB -0.082 62.889 63.200 -0.382 0.000 0.912 109 S HN 0.541 nan 8.310 nan 0.000 0.541 110 I N 1.722 122.031 120.570 -0.435 0.000 2.377 110 I HA 0.333 4.504 4.170 0.000 0.000 0.293 110 I C -0.936 174.821 176.117 -0.599 0.000 0.987 110 I CA -0.258 60.812 61.300 -0.383 0.000 1.185 110 I CB 0.690 38.441 38.000 -0.416 0.000 1.341 110 I HN 0.489 nan 8.210 nan 0.000 0.455 111 Y N 5.586 125.837 120.300 -0.080 0.000 2.328 111 Y HA 0.437 4.987 4.550 0.000 0.000 0.337 111 Y C -0.826 175.096 175.900 0.037 0.000 0.966 111 Y CA -0.568 57.527 58.100 -0.008 0.000 1.136 111 Y CB 1.229 39.681 38.460 -0.014 0.000 1.170 111 Y HN 0.421 nan 8.280 nan 0.000 0.470 112 Y N 3.889 124.230 120.300 0.067 0.000 2.345 112 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 112 Y C -0.337 175.676 175.900 0.188 0.000 0.959 112 Y CA -1.191 56.968 58.100 0.097 0.000 1.204 112 Y CB 0.604 39.117 38.460 0.089 0.000 1.135 112 Y HN 0.647 nan 8.280 nan 0.000 0.477 113 N N 5.229 123.833 118.700 -0.160 0.000 2.492 113 N HA 0.082 4.823 4.740 0.000 0.000 0.260 113 N C -0.811 174.636 175.510 -0.106 0.000 1.215 113 N CA -0.177 52.808 53.050 -0.108 0.000 0.923 113 N CB 0.680 39.088 38.487 -0.132 0.000 1.092 113 N HN 0.506 nan 8.380 nan 0.000 0.448 114 K N 1.919 122.321 120.400 0.004 0.000 2.382 114 K HA 0.073 4.393 4.320 0.000 0.000 0.275 114 K C 0.680 177.323 176.600 0.072 0.000 1.009 114 K CA 0.322 56.670 56.287 0.102 0.000 0.970 114 K CB 0.984 33.479 32.500 -0.009 0.000 0.934 114 K HN 0.532 nan 8.250 nan 0.000 0.479 115 R N 1.511 122.109 120.500 0.163 0.000 2.342 115 R HA 0.251 4.591 4.340 0.000 0.000 0.204 115 R C 0.219 176.597 176.300 0.129 0.000 0.882 115 R CA 0.179 56.352 56.100 0.121 0.000 1.041 115 R CB 0.527 30.922 30.300 0.157 0.000 1.188 115 R HN 0.451 nan 8.270 nan 0.000 0.598 116 I N 3.183 123.855 120.570 0.171 0.000 2.437 116 I HA 0.153 4.323 4.170 0.000 0.000 0.279 116 I C -0.593 175.603 176.117 0.133 0.000 1.028 116 I CA -0.720 60.665 61.300 0.141 0.000 1.142 116 I CB 1.650 39.747 38.000 0.161 0.000 1.266 116 I HN -0.087 nan 8.210 nan 0.000 0.461 117 K N 6.605 127.058 120.400 0.088 0.000 2.166 117 K HA 0.381 4.701 4.320 0.000 0.000 0.273 117 K C -0.642 176.005 176.600 0.077 0.000 1.095 117 K CA -0.111 56.219 56.287 0.071 0.000 0.985 117 K CB 0.021 32.544 32.500 0.039 0.000 1.172 117 K HN 0.543 nan 8.250 nan 0.000 0.401 118 E N 1.994 122.258 120.200 0.107 0.000 2.390 118 E HA 0.228 4.578 4.350 0.000 0.000 0.280 118 E C -1.050 175.641 176.600 0.152 0.000 0.992 118 E CA -1.120 55.347 56.400 0.111 0.000 0.790 118 E CB 1.452 31.221 29.700 0.114 0.000 1.248 118 E HN 0.359 nan 8.360 nan 0.000 0.447 119 N N 0.324 119.110 118.700 0.144 0.000 2.463 119 N HA 0.453 5.193 4.740 0.000 0.000 0.270 119 N C -0.733 174.924 175.510 0.245 0.000 1.205 119 N CA -0.325 52.841 53.050 0.194 0.000 0.974 119 N CB 1.093 39.666 38.487 0.144 0.000 1.197 119 N HN 0.524 nan 8.380 nan 0.000 0.504 120 A N -0.206 122.824 122.820 0.350 0.000 2.331 120 A HA 0.588 4.908 4.320 0.000 0.000 0.283 120 A C 0.609 178.327 177.584 0.222 0.000 1.142 120 A CA -0.211 52.021 52.037 0.325 0.000 0.812 120 A CB 0.354 19.639 19.000 0.475 0.000 1.074 120 A HN 0.727 nan 8.150 nan 0.000 0.497 121 A N 1.437 124.335 122.820 0.129 0.000 2.229 121 A HA 0.669 4.989 4.320 0.000 0.000 0.211 121 A C 0.861 178.448 177.584 0.005 0.000 1.193 121 A CA 1.060 53.143 52.037 0.076 0.000 0.879 121 A CB -0.021 19.016 19.000 0.063 0.000 0.911 121 A HN 2.151 nan 8.150 nan 0.000 0.492 122 A N -0.649 122.150 122.820 -0.036 0.000 2.612 122 A HA 0.700 5.020 4.320 0.000 0.000 0.293 122 A C -1.452 175.983 177.584 -0.249 0.000 1.075 122 A CA -0.416 51.540 52.037 -0.135 0.000 0.680 122 A CB 0.681 19.634 19.000 -0.079 0.000 1.279 122 A HN 0.230 nan 8.150 nan 0.000 0.411 123 I N 1.074 121.436 120.570 -0.347 0.000 2.436 123 I HA 0.610 4.780 4.170 0.000 0.000 0.289 123 I C 0.431 176.424 176.117 -0.207 0.000 1.010 123 I CA -0.515 60.493 61.300 -0.487 0.000 1.098 123 I CB 1.865 39.426 38.000 -0.733 0.000 1.266 123 I HN 0.814 nan 8.210 nan 0.000 0.434 124 A N 5.735 128.495 122.820 -0.099 0.000 2.299 124 A HA 0.778 5.098 4.320 0.000 0.000 0.332 124 A C -1.654 176.025 177.584 0.158 0.000 1.131 124 A CA -0.375 51.685 52.037 0.039 0.000 0.844 124 A CB 1.446 20.470 19.000 0.040 0.000 1.251 124 A HN 0.618 nan 8.150 nan 0.000 0.486 125 Y N 1.959 122.231 120.300 -0.046 0.000 2.332 125 Y HA 0.478 5.028 4.550 0.000 0.000 0.325 125 Y C -1.459 174.324 175.900 -0.196 0.000 1.054 125 Y CA -1.943 56.031 58.100 -0.210 0.000 1.119 125 Y CB 1.340 39.756 38.460 -0.074 0.000 1.168 125 Y HN 0.678 nan 8.280 nan 0.000 0.439 126 N N 4.151 122.742 118.700 -0.183 0.000 2.249 126 N HA 0.874 5.615 4.740 0.000 0.000 0.296 126 N C -1.680 173.657 175.510 -0.289 0.000 1.051 126 N CA -0.407 52.499 53.050 -0.240 0.000 0.815 126 N CB 2.202 40.633 38.487 -0.093 0.000 1.487 126 N HN 0.777 nan 8.380 nan 0.000 0.475 127 A N 0.860 123.496 122.820 -0.306 0.000 2.594 127 A HA 0.268 4.588 4.320 0.000 0.000 0.301 127 A C 0.052 177.498 177.584 -0.229 0.000 1.022 127 A CA -0.499 51.381 52.037 -0.262 0.000 0.738 127 A CB 0.720 19.538 19.000 -0.305 0.000 1.263 127 A HN 0.610 nan 8.150 nan 0.000 0.409 128 E N 0.502 120.598 120.200 -0.174 0.000 2.060 128 E HA -0.067 4.283 4.350 0.000 0.000 0.189 128 E C 0.348 176.861 176.600 -0.145 0.000 0.974 128 E CA 1.123 57.438 56.400 -0.142 0.000 0.808 128 E CB 0.166 29.799 29.700 -0.111 0.000 0.768 128 E HN 0.555 nan 8.360 nan 0.000 0.453 129 N N 0.719 119.325 118.700 -0.157 0.000 2.918 129 N HA 0.045 4.785 4.740 0.000 0.000 0.270 129 N C -1.250 174.144 175.510 -0.193 0.000 1.536 129 N CA -0.067 52.890 53.050 -0.154 0.000 0.877 129 N CB 0.913 39.318 38.487 -0.138 0.000 1.190 129 N HN -0.144 nan 8.380 nan 0.000 0.492 130 S N 1.235 116.815 115.700 -0.200 0.000 2.553 130 S HA -0.074 4.396 4.470 0.000 0.000 0.293 130 S C 1.172 175.608 174.600 -0.273 0.000 1.296 130 S CA -0.167 57.903 58.200 -0.217 0.000 1.046 130 S CB 0.277 63.396 63.200 -0.136 0.000 0.810 130 S HN 0.536 nan 8.310 nan 0.000 0.505 131 L N 4.763 125.710 121.223 -0.461 0.000 2.446 131 L HA 0.436 4.776 4.340 0.000 0.000 0.219 131 L C -0.013 176.490 176.870 -0.611 0.000 1.116 131 L CA 1.152 55.568 54.840 -0.707 0.000 0.844 131 L CB -0.467 40.950 42.059 -1.070 0.000 0.970 131 L HN 0.679 nan 8.230 nan 0.000 0.457 132 F N -2.297 117.673 119.950 0.032 0.000 2.746 132 F HA 0.445 4.972 4.527 0.000 0.000 0.378 132 F C 1.076 176.943 175.800 0.113 0.000 1.165 132 F CA -0.992 57.068 58.000 0.100 0.000 1.089 132 F CB 0.614 39.704 39.000 0.151 0.000 1.439 132 F HN -0.270 nan 8.300 nan 0.000 0.516 133 S N -0.556 115.346 115.700 0.337 0.000 2.681 133 S HA 0.542 5.012 4.470 0.000 0.000 0.270 133 S C -0.515 174.219 174.600 0.222 0.000 1.209 133 S CA -0.560 57.751 58.200 0.185 0.000 0.988 133 S CB 1.511 64.766 63.200 0.092 0.000 1.006 133 S HN 0.546 nan 8.310 nan 0.000 0.558 134 S N 1.876 117.631 115.700 0.092 0.000 2.736 134 S HA 0.574 5.044 4.470 0.000 0.000 0.285 134 S C -2.584 171.903 174.600 -0.189 0.000 1.163 134 S CA -1.168 57.059 58.200 0.045 0.000 1.025 134 S CB 0.810 64.060 63.200 0.083 0.000 1.030 134 S HN 0.772 nan 8.310 nan 0.000 0.486 135 P HA 0.520 nan 4.420 nan 0.000 0.302 135 P C -0.684 176.502 177.300 -0.189 0.000 1.307 135 P CA -0.546 62.228 63.100 -0.543 0.000 0.754 135 P CB 0.506 31.490 31.700 -1.193 0.000 1.298 136 V N -4.311 115.539 119.914 -0.107 0.000 2.715 136 V HA 0.524 4.644 4.120 0.000 0.000 0.310 136 V C 0.048 176.107 176.094 -0.057 0.000 1.054 136 V CA -0.628 61.612 62.300 -0.100 0.000 0.928 136 V CB 1.028 32.739 31.823 -0.187 0.000 1.007 136 V HN 0.477 nan 8.190 nan 0.000 0.437 137 T N 3.217 117.749 114.554 -0.036 0.000 2.832 137 T HA 0.569 4.920 4.350 0.000 0.000 0.296 137 T C -0.243 174.455 174.700 -0.003 0.000 0.968 137 T CA -0.087 62.045 62.100 0.054 0.000 1.107 137 T CB 1.051 69.946 68.868 0.044 0.000 0.916 137 T HN 0.721 nan 8.240 nan 0.000 0.517 138 V N 4.262 124.203 119.914 0.045 0.000 2.482 138 V HA 0.354 4.474 4.120 0.000 0.000 0.295 138 V C -0.461 175.682 176.094 0.082 0.000 1.026 138 V CA -0.934 61.384 62.300 0.031 0.000 0.856 138 V CB 1.887 33.720 31.823 0.018 0.000 1.001 138 V HN 0.854 nan 8.190 nan 0.000 0.424 139 D N 3.839 124.258 120.400 0.032 0.000 2.441 139 D HA 0.387 5.028 4.640 0.000 0.000 0.231 139 D C -0.636 175.638 176.300 -0.044 0.000 1.073 139 D CA -0.099 53.874 54.000 -0.044 0.000 0.850 139 D CB 2.551 43.311 40.800 -0.067 0.000 1.062 139 D HN 0.282 nan 8.370 nan 0.000 0.524 140 V N 4.065 123.991 119.914 0.020 0.000 2.439 140 V HA 0.190 4.310 4.120 0.000 0.000 0.282 140 V C 0.340 176.401 176.094 -0.055 0.000 1.039 140 V CA -0.483 61.898 62.300 0.136 0.000 0.913 140 V CB 1.384 33.408 31.823 0.336 0.000 0.983 140 V HN 0.474 nan 8.190 nan 0.000 0.460 141 H N 2.972 122.145 119.070 0.172 0.000 2.573 141 H HA 0.337 4.894 4.556 0.000 0.000 0.351 141 H C 0.993 176.355 175.328 0.056 0.000 1.163 141 H CA -0.065 56.037 56.048 0.089 0.000 1.205 141 H CB 2.260 32.054 29.762 0.054 0.000 1.605 141 H HN 0.726 nan 8.280 nan 0.000 0.525 142 G N 1.554 110.441 108.800 0.146 0.000 2.623 142 G HA2 0.159 4.119 3.960 0.000 0.000 0.214 142 G HA3 0.159 4.119 3.960 0.000 0.000 0.214 142 G C 0.445 175.357 174.900 0.020 0.000 1.138 142 G CA 0.426 45.561 45.100 0.058 0.000 0.794 142 G HN 0.541 nan 8.290 nan 0.000 0.535 143 L N -3.883 117.373 121.223 0.055 0.000 3.020 143 L HA 0.469 4.809 4.340 0.000 0.000 0.273 143 L C -1.192 175.666 176.870 -0.020 0.000 1.018 143 L CA -1.314 53.525 54.840 -0.002 0.000 0.950 143 L CB 1.090 43.143 42.059 -0.010 0.000 1.510 143 L HN -0.215 nan 8.230 nan 0.000 0.404 144 L N 3.611 124.798 121.223 -0.061 0.000 2.584 144 L HA 0.263 4.603 4.340 0.000 0.000 0.272 144 L C -1.722 175.082 176.870 -0.110 0.000 1.195 144 L CA -0.588 54.186 54.840 -0.110 0.000 0.920 144 L CB 0.409 42.429 42.059 -0.066 0.000 1.173 144 L HN 0.649 nan 8.230 nan 0.000 0.489 145 P HA 0.359 nan 4.420 nan 0.000 0.279 145 P C -2.667 174.589 177.300 -0.073 0.000 1.282 145 P CA -1.471 61.562 63.100 -0.111 0.000 0.788 145 P CB -0.418 31.186 31.700 -0.160 0.000 1.139 146 P HA 0.219 nan 4.420 nan 0.000 0.271 146 P C -0.525 176.755 177.300 -0.033 0.000 1.216 146 P CA 0.232 63.316 63.100 -0.028 0.000 0.776 146 P CB 0.265 31.956 31.700 -0.014 0.000 0.881 147 L N 4.789 125.994 121.223 -0.029 0.000 2.325 147 L HA 0.499 4.839 4.340 0.000 0.000 0.279 147 L C -1.477 175.383 176.870 -0.017 0.000 1.054 147 L CA -1.889 52.934 54.840 -0.027 0.000 0.804 147 L CB 0.441 42.485 42.059 -0.026 0.000 1.200 147 L HN 0.317 nan 8.230 nan 0.000 0.436 148 P HA 0.338 nan 4.420 nan 0.000 0.278 148 P C -2.276 175.019 177.300 -0.008 0.000 1.258 148 P CA -1.412 61.682 63.100 -0.009 0.000 0.811 148 P CB 0.424 32.119 31.700 -0.007 0.000 1.063 149 P HA -0.027 nan 4.420 nan 0.000 0.219 149 P C -0.658 176.640 177.300 -0.003 0.000 1.146 149 P CA 1.587 64.685 63.100 -0.004 0.000 0.808 149 P CB -0.008 31.691 31.700 -0.002 0.000 0.779 150 A N 0.000 122.818 122.820 -0.003 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 150 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486