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 3kce_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKAM SRSSGRVYYF NHITNASQWE RPSXXXXXXX XXXXXEPARV DATA SEQUENCE RCSHLLVKHS QSRRPSSWRQ EKITRTKEEA LELINGYIQK IKSGEEDFES DATA SEQUENCE LASQFSDCSS AKARGDLGAF SRGQMQKPFE DASFALRTGE MSGPVFTDSG DATA SEQUENCE IHIILRTE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.596 176.600 -0.007 0.000 0.988 6 K CA 0.000 56.291 56.287 0.007 0.000 0.838 6 K CB 0.000 32.505 32.500 0.009 0.000 1.064 7 L N 2.352 123.586 121.223 0.018 0.000 2.334 7 L HA 0.602 4.939 4.340 -0.004 0.000 0.275 7 L C -2.251 174.655 176.870 0.061 0.000 1.036 7 L CA -2.218 52.629 54.840 0.011 0.000 0.807 7 L CB 1.618 43.726 42.059 0.082 0.000 1.231 7 L HN 0.075 nan 8.230 nan 0.000 0.438 8 P HA 0.145 nan 4.420 nan 0.000 0.271 8 P C -2.541 174.901 177.300 0.237 0.000 1.233 8 P CA -1.011 62.183 63.100 0.156 0.000 0.789 8 P CB -0.374 31.431 31.700 0.176 0.000 0.951 9 P HA 0.018 nan 4.420 nan 0.000 0.260 9 P C 0.996 178.229 177.300 -0.112 0.000 1.172 9 P CA 1.709 64.823 63.100 0.024 0.000 0.760 9 P CB -0.131 31.575 31.700 0.010 0.000 0.773 10 G N 1.225 109.874 108.800 -0.251 0.000 2.241 10 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.244 10 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.244 10 G C -0.338 174.157 174.900 -0.675 0.000 0.998 10 G CA -0.600 44.072 45.100 -0.714 0.000 0.621 10 G HN 0.417 nan 8.290 nan 0.000 0.519 11 W N 2.125 123.266 121.300 -0.266 0.000 2.287 11 W HA 0.655 5.313 4.660 -0.004 0.000 0.313 11 W C 0.338 176.728 176.519 -0.216 0.000 1.267 11 W CA -0.390 56.820 57.345 -0.226 0.000 1.201 11 W CB 0.808 30.201 29.460 -0.112 0.000 1.196 11 W HN 0.006 nan 8.180 nan 0.000 0.536 12 E N 2.297 122.420 120.200 -0.128 0.000 2.343 12 E HA 0.268 4.615 4.350 -0.004 0.000 0.270 12 E C -1.175 175.383 176.600 -0.070 0.000 0.895 12 E CA -1.360 54.942 56.400 -0.163 0.000 0.767 12 E CB 2.284 31.758 29.700 -0.377 0.000 1.248 12 E HN 0.326 nan 8.360 nan 0.000 0.440 13 K N 0.637 121.017 120.400 -0.035 0.000 2.144 13 K HA 0.686 5.004 4.320 -0.004 0.000 0.270 13 K C -0.902 175.598 176.600 -0.167 0.000 1.005 13 K CA -0.244 55.904 56.287 -0.231 0.000 0.932 13 K CB 0.985 33.353 32.500 -0.219 0.000 1.021 13 K HN 0.585 nan 8.250 nan 0.000 0.462 14 A N 3.064 125.651 122.820 -0.387 0.000 2.583 14 A HA 0.623 4.941 4.320 -0.004 0.000 0.289 14 A C -1.762 175.667 177.584 -0.258 0.000 1.151 14 A CA -0.913 50.912 52.037 -0.354 0.000 0.695 14 A CB 1.464 20.101 19.000 -0.606 0.000 1.290 14 A HN 0.691 nan 8.150 nan 0.000 0.419 15 M N 1.035 120.628 119.600 -0.011 0.000 2.227 15 M HA 0.530 5.007 4.480 -0.004 0.000 0.335 15 M C 0.159 176.681 176.300 0.370 0.000 1.053 15 M CA -0.158 55.246 55.300 0.174 0.000 0.973 15 M CB 1.638 34.297 32.600 0.100 0.000 1.623 15 M HN 0.799 nan 8.290 nan 0.000 0.434 16 S N 3.265 119.225 115.700 0.433 0.000 2.516 16 S HA 0.176 4.643 4.470 -0.004 0.000 0.282 16 S C 1.164 175.863 174.600 0.164 0.000 1.286 16 S CA -0.030 58.337 58.200 0.279 0.000 1.066 16 S CB 0.350 63.790 63.200 0.400 0.000 0.884 16 S HN 0.896 nan 8.310 nan 0.000 0.491 17 R N 3.574 124.128 120.500 0.090 0.000 2.115 17 R HA -0.025 4.312 4.340 -0.004 0.000 0.230 17 R C 2.179 178.513 176.300 0.056 0.000 1.111 17 R CA 1.849 57.984 56.100 0.058 0.000 0.976 17 R CB -0.388 29.926 30.300 0.024 0.000 0.870 17 R HN 0.651 nan 8.270 nan 0.000 0.445 18 S N -0.650 115.090 115.700 0.067 0.000 2.336 18 S HA -0.068 4.400 4.470 -0.004 0.000 0.216 18 S C 1.705 176.346 174.600 0.068 0.000 1.032 18 S CA 1.426 59.665 58.200 0.065 0.000 0.973 18 S CB 0.132 63.377 63.200 0.074 0.000 0.888 18 S HN 0.593 nan 8.310 nan 0.000 0.455 19 S N -0.552 115.210 115.700 0.102 0.000 2.502 19 S HA 0.419 4.886 4.470 -0.004 0.000 0.215 19 S C 1.536 176.174 174.600 0.063 0.000 1.009 19 S CA 0.614 58.851 58.200 0.060 0.000 0.908 19 S CB 0.374 63.581 63.200 0.012 0.000 0.801 19 S HN 0.757 nan 8.310 nan 0.000 0.505 20 G N 1.577 110.441 108.800 0.107 0.000 2.184 20 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.264 20 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.264 20 G C 0.132 175.106 174.900 0.124 0.000 0.975 20 G CA 0.207 45.366 45.100 0.099 0.000 0.642 20 G HN 0.595 nan 8.290 nan 0.000 0.536 21 R N -0.022 120.579 120.500 0.167 0.000 2.441 21 R HA 0.501 4.839 4.340 -0.004 0.000 0.284 21 R C 0.777 177.303 176.300 0.376 0.000 1.070 21 R CA -0.505 55.710 56.100 0.193 0.000 1.047 21 R CB 0.838 31.152 30.300 0.024 0.000 1.016 21 R HN 0.061 nan 8.270 nan 0.000 0.477 22 V N 5.341 125.413 119.914 0.263 0.000 2.673 22 V HA 0.035 4.152 4.120 -0.004 0.000 0.303 22 V C -0.231 176.083 176.094 0.367 0.000 1.046 22 V CA 0.615 63.025 62.300 0.183 0.000 1.126 22 V CB 0.061 31.902 31.823 0.030 0.000 0.934 22 V HN 0.743 nan 8.190 nan 0.000 0.487 23 Y N 3.411 123.709 120.300 -0.004 0.000 2.705 23 Y HA 0.806 5.353 4.550 -0.005 0.000 0.332 23 Y C -1.664 174.079 175.900 -0.261 0.000 1.157 23 Y CA -1.803 56.281 58.100 -0.026 0.000 1.091 23 Y CB 1.580 39.908 38.460 -0.220 0.000 1.301 23 Y HN 0.399 nan 8.280 nan 0.000 0.488 24 Y N 1.784 122.203 120.300 0.199 0.000 2.425 24 Y HA 0.588 5.137 4.550 -0.003 0.000 0.344 24 Y C -0.832 175.392 175.900 0.539 0.000 0.969 24 Y CA -1.329 56.908 58.100 0.228 0.000 1.052 24 Y CB 1.901 40.455 38.460 0.156 0.000 1.215 24 Y HN 0.666 nan 8.280 nan 0.000 0.451 25 F N 0.476 120.637 119.950 0.352 0.000 2.603 25 F HA 0.656 5.180 4.527 -0.004 0.000 0.317 25 F C -1.255 174.521 175.800 -0.041 0.000 1.066 25 F CA -1.038 57.098 58.000 0.226 0.000 0.941 25 F CB 1.789 40.885 39.000 0.160 0.000 1.291 25 F HN 0.365 nan 8.300 nan 0.000 0.472 26 N N 1.039 119.395 118.700 -0.573 0.000 2.443 26 N HA 0.164 4.901 4.740 -0.004 0.000 0.269 26 N C -0.092 175.144 175.510 -0.457 0.000 0.985 26 N CA -0.422 52.043 53.050 -0.976 0.000 0.921 26 N CB 0.898 38.368 38.487 -1.695 0.000 1.195 26 N HN 1.011 nan 8.380 nan 0.000 0.492 27 H N 2.643 121.515 119.070 -0.330 0.000 2.551 27 H HA 0.239 4.793 4.556 -0.004 0.000 0.266 27 H C 1.185 176.479 175.328 -0.057 0.000 0.977 27 H CA 0.559 56.578 56.048 -0.049 0.000 1.163 27 H CB 0.215 29.982 29.762 0.008 0.000 1.381 27 H HN 0.491 nan 8.280 nan 0.000 0.581 28 I N 0.558 120.923 120.570 -0.342 0.000 2.628 28 I HA -0.077 4.090 4.170 -0.004 0.000 0.255 28 I C 2.001 178.043 176.117 -0.126 0.000 1.119 28 I CA 1.321 62.511 61.300 -0.183 0.000 1.448 28 I CB 0.002 37.855 38.000 -0.245 0.000 1.133 28 I HN 0.470 nan 8.210 nan 0.000 0.438 29 T N -3.471 110.955 114.554 -0.213 0.000 3.044 29 T HA 0.182 4.529 4.350 -0.004 0.000 0.250 29 T C 0.743 175.400 174.700 -0.072 0.000 1.081 29 T CA 0.160 62.170 62.100 -0.150 0.000 1.040 29 T CB -0.425 68.316 68.868 -0.212 0.000 0.962 29 T HN 0.355 nan 8.240 nan 0.000 0.506 30 N N 0.931 119.605 118.700 -0.044 0.000 2.713 30 N HA -0.160 4.577 4.740 -0.004 0.000 0.251 30 N C 0.114 175.647 175.510 0.038 0.000 1.117 30 N CA 0.087 53.170 53.050 0.056 0.000 0.770 30 N CB -1.412 37.150 38.487 0.124 0.000 1.137 30 N HN 0.800 nan 8.380 nan 0.000 0.566 31 A N 0.711 123.492 122.820 -0.065 0.000 2.407 31 A HA 0.591 4.908 4.320 -0.004 0.000 0.248 31 A C 0.602 178.261 177.584 0.125 0.000 1.082 31 A CA 0.537 52.578 52.037 0.008 0.000 0.785 31 A CB 0.527 19.516 19.000 -0.018 0.000 1.020 31 A HN 0.435 nan 8.150 nan 0.000 0.489 32 S N 1.335 117.170 115.700 0.225 0.000 2.540 32 S HA 0.732 5.199 4.470 -0.004 0.000 0.275 32 S C -0.972 173.762 174.600 0.223 0.000 1.123 32 S CA -0.749 57.648 58.200 0.329 0.000 0.907 32 S CB 1.543 64.883 63.200 0.232 0.000 1.081 32 S HN 1.138 nan 8.310 nan 0.000 0.476 33 Q N 0.711 120.677 119.800 0.276 0.000 2.522 33 Q HA 0.390 4.728 4.340 -0.004 0.000 0.285 33 Q C -0.955 175.133 176.000 0.147 0.000 0.982 33 Q CA -1.160 54.708 55.803 0.108 0.000 0.805 33 Q CB 0.447 29.294 28.738 0.182 0.000 1.457 33 Q HN 0.692 nan 8.270 nan 0.000 0.394 34 W N 0.734 122.199 121.300 0.276 0.000 2.418 34 W HA 0.026 4.683 4.660 -0.005 0.000 0.292 34 W C 0.126 176.833 176.519 0.313 0.000 1.213 34 W CA 0.365 57.882 57.345 0.286 0.000 1.283 34 W CB 0.447 30.007 29.460 0.166 0.000 1.119 34 W HN 0.594 nan 8.180 nan 0.000 0.542 35 E N 0.752 121.172 120.200 0.366 0.000 2.354 35 E HA 0.116 4.463 4.350 -0.004 0.000 0.269 35 E C 0.029 176.506 176.600 -0.205 0.000 1.036 35 E CA -0.480 55.994 56.400 0.123 0.000 0.876 35 E CB 0.465 30.190 29.700 0.042 0.000 1.009 35 E HN -0.103 nan 8.360 nan 0.000 0.416 36 R N 4.154 124.376 120.500 -0.464 0.000 2.484 36 R HA 0.075 4.413 4.340 -0.004 0.000 0.293 36 R C -1.911 173.921 176.300 -0.781 0.000 1.023 36 R CA -1.274 54.163 56.100 -1.106 0.000 1.037 36 R CB 0.178 30.042 30.300 -0.727 0.000 0.951 36 R HN 0.370 nan 8.270 nan 0.000 0.418 37 P HA 0.018 nan 4.420 nan 0.000 0.265 37 P C -0.299 176.662 177.300 -0.565 0.000 1.193 37 P CA 0.241 62.761 63.100 -0.968 0.000 0.765 37 P CB 0.751 31.377 31.700 -1.791 0.000 0.823 52 P HA 0.181 nan 4.420 nan 0.000 0.269 52 P C 0.344 177.755 177.300 0.185 0.000 1.209 52 P CA -0.019 63.141 63.100 0.100 0.000 0.776 52 P CB 1.244 32.969 31.700 0.041 0.000 0.876 53 A N 3.564 126.451 122.820 0.112 0.000 1.933 53 A HA -0.095 4.222 4.320 -0.004 0.000 0.218 53 A C 1.112 178.820 177.584 0.206 0.000 1.175 53 A CA 1.141 53.249 52.037 0.117 0.000 0.628 53 A CB -0.235 18.799 19.000 0.057 0.000 0.814 53 A HN 0.656 nan 8.150 nan 0.000 0.444 54 R N -1.696 118.876 120.500 0.120 0.000 2.744 54 R HA 0.533 4.870 4.340 -0.004 0.000 0.279 54 R C -1.241 174.902 176.300 -0.260 0.000 0.977 54 R CA -0.326 55.773 56.100 -0.003 0.000 0.906 54 R CB 2.588 32.866 30.300 -0.036 0.000 1.197 54 R HN 0.238 nan 8.270 nan 0.000 0.463 55 V N -1.173 118.352 119.914 -0.648 0.000 3.001 55 V HA 0.678 4.795 4.120 -0.004 0.000 0.314 55 V C -0.672 174.996 176.094 -0.711 0.000 1.099 55 V CA -1.069 60.779 62.300 -0.752 0.000 0.989 55 V CB 2.056 33.230 31.823 -1.082 0.000 1.040 55 V HN 0.739 nan 8.190 nan 0.000 0.434 56 R N 1.418 121.672 120.500 -0.411 0.000 2.445 56 R HA 0.794 5.131 4.340 -0.004 0.000 0.308 56 R C -1.570 174.657 176.300 -0.122 0.000 0.961 56 R CA -0.202 55.771 56.100 -0.212 0.000 0.862 56 R CB 1.490 31.730 30.300 -0.100 0.000 1.144 56 R HN 0.991 nan 8.270 nan 0.000 0.447 57 C N 1.549 120.900 119.300 0.085 0.000 2.898 57 C HA 0.583 5.040 4.460 -0.004 0.000 0.304 57 C C -0.368 174.751 174.990 0.214 0.000 1.237 57 C CA -0.589 58.509 59.018 0.134 0.000 1.529 57 C CB 2.401 30.286 27.740 0.242 0.000 2.021 57 C HN 0.864 nan 8.230 nan 0.000 0.474 58 S N -0.270 115.524 115.700 0.158 0.000 2.681 58 S HA 0.794 5.261 4.470 -0.004 0.000 0.299 58 S C -0.785 174.126 174.600 0.518 0.000 1.113 58 S CA -0.501 57.892 58.200 0.322 0.000 1.013 58 S CB 1.170 64.550 63.200 0.299 0.000 1.076 58 S HN 0.990 nan 8.310 nan 0.000 0.534 59 H N -1.041 118.358 119.070 0.548 0.000 3.008 59 H HA 0.760 5.313 4.556 -0.005 0.000 0.354 59 H C -1.639 173.987 175.328 0.495 0.000 1.252 59 H CA -1.186 55.244 56.048 0.635 0.000 1.117 59 H CB 0.973 31.141 29.762 0.677 0.000 1.857 59 H HN 0.517 nan 8.280 nan 0.000 0.547 60 L N 2.845 124.140 121.223 0.121 0.000 2.376 60 L HA 0.457 4.794 4.340 -0.004 0.000 0.275 60 L C -1.733 175.021 176.870 -0.194 0.000 0.987 60 L CA -1.262 53.452 54.840 -0.210 0.000 0.828 60 L CB 1.516 43.423 42.059 -0.253 0.000 1.249 60 L HN 0.664 nan 8.230 nan 0.000 0.409 61 L N 6.196 127.214 121.223 -0.342 0.000 2.296 61 L HA 0.611 4.948 4.340 -0.004 0.000 0.286 61 L C -1.162 175.610 176.870 -0.164 0.000 1.023 61 L CA -0.179 54.486 54.840 -0.293 0.000 0.812 61 L CB 1.801 43.678 42.059 -0.303 0.000 1.223 61 L HN 0.361 nan 8.230 nan 0.000 0.421 62 V N 5.630 125.463 119.914 -0.134 0.000 2.378 62 V HA 0.448 4.566 4.120 -0.004 0.000 0.288 62 V C 0.172 176.204 176.094 -0.104 0.000 1.016 62 V CA -0.832 61.430 62.300 -0.064 0.000 0.840 62 V CB 1.193 33.029 31.823 0.022 0.000 0.994 62 V HN 0.724 nan 8.190 nan 0.000 0.431 63 K N 3.156 123.480 120.400 -0.126 0.000 2.090 63 K HA 0.635 4.952 4.320 -0.004 0.000 0.250 63 K C -0.492 176.038 176.600 -0.117 0.000 1.004 63 K CA -0.534 55.633 56.287 -0.200 0.000 0.919 63 K CB 1.001 33.394 32.500 -0.179 0.000 1.045 63 K HN 0.985 nan 8.250 nan 0.000 0.471 64 H N -3.203 115.851 119.070 -0.027 0.000 2.943 64 H HA 0.170 4.723 4.556 -0.005 0.000 0.323 64 H C 0.617 175.941 175.328 -0.006 0.000 1.296 64 H CA -0.661 55.379 56.048 -0.015 0.000 1.155 64 H CB 0.667 30.431 29.762 0.004 0.000 1.882 64 H HN 0.472 nan 8.280 nan 0.000 0.553 65 S N -0.951 114.871 115.700 0.205 0.000 2.420 65 S HA -0.242 4.225 4.470 -0.004 0.000 0.237 65 S C 1.140 175.829 174.600 0.148 0.000 1.023 65 S CA 1.676 59.949 58.200 0.121 0.000 0.991 65 S CB -0.485 62.764 63.200 0.083 0.000 0.792 65 S HN 0.707 nan 8.310 nan 0.000 0.488 66 Q N 0.928 120.935 119.800 0.346 0.000 2.319 66 Q HA 0.289 4.626 4.340 -0.004 0.000 0.202 66 Q C -0.139 175.942 176.000 0.135 0.000 0.896 66 Q CA -0.236 55.722 55.803 0.260 0.000 0.942 66 Q CB 0.359 29.268 28.738 0.285 0.000 1.083 66 Q HN 0.464 nan 8.270 nan 0.000 0.510 67 S N 0.570 116.190 115.700 -0.134 0.000 2.558 67 S HA 0.017 4.484 4.470 -0.004 0.000 0.288 67 S C 1.465 176.026 174.600 -0.063 0.000 1.318 67 S CA 0.300 58.369 58.200 -0.219 0.000 1.056 67 S CB 1.064 64.066 63.200 -0.330 0.000 0.853 67 S HN 0.543 nan 8.310 nan 0.000 0.505 68 R N 3.112 123.593 120.500 -0.032 0.000 2.117 68 R HA -0.110 4.227 4.340 -0.004 0.000 0.243 68 R C 0.892 177.183 176.300 -0.015 0.000 1.143 68 R CA 1.683 57.779 56.100 -0.006 0.000 0.968 68 R CB -0.848 29.455 30.300 0.005 0.000 0.863 68 R HN 0.759 nan 8.270 nan 0.000 0.444 69 R N 0.697 121.178 120.500 -0.032 0.000 2.487 69 R HA 0.235 4.572 4.340 -0.004 0.000 0.288 69 R C -2.612 173.660 176.300 -0.046 0.000 1.394 69 R CA -1.866 54.218 56.100 -0.028 0.000 1.155 69 R CB 2.103 32.392 30.300 -0.018 0.000 1.156 69 R HN 0.216 nan 8.270 nan 0.000 0.553 70 P HA 0.039 nan 4.420 nan 0.000 0.226 70 P C -0.717 176.554 177.300 -0.048 0.000 1.783 70 P CA 0.262 63.329 63.100 -0.055 0.000 0.980 70 P CB 0.458 32.139 31.700 -0.032 0.000 1.967 71 S N 0.245 115.913 115.700 -0.053 0.000 2.543 71 S HA 0.652 5.119 4.470 -0.004 0.000 0.274 71 S C -0.982 173.586 174.600 -0.054 0.000 1.149 71 S CA -0.264 57.909 58.200 -0.046 0.000 0.866 71 S CB 1.186 64.373 63.200 -0.023 0.000 1.111 71 S HN 0.324 nan 8.310 nan 0.000 0.457 72 S N 3.441 119.096 115.700 -0.075 0.000 2.688 72 S HA 0.506 4.973 4.470 -0.004 0.000 0.275 72 S C 0.847 175.415 174.600 -0.053 0.000 1.175 72 S CA -0.493 57.661 58.200 -0.076 0.000 0.818 72 S CB 0.180 63.259 63.200 -0.201 0.000 1.157 72 S HN 1.285 nan 8.310 nan 0.000 0.482 73 W N 1.065 122.355 121.300 -0.017 0.000 2.387 73 W HA -0.009 4.648 4.660 -0.005 0.000 0.272 73 W C 1.134 177.645 176.519 -0.013 0.000 1.224 73 W CA 0.911 58.247 57.345 -0.016 0.000 1.210 73 W CB -0.812 28.635 29.460 -0.022 0.000 1.125 73 W HN 0.658 nan 8.180 nan 0.000 0.572 74 R N 0.487 120.478 120.500 -0.849 0.000 2.127 74 R HA 0.065 4.402 4.340 -0.004 0.000 0.217 74 R C 0.609 176.710 176.300 -0.332 0.000 1.074 74 R CA 0.803 56.405 56.100 -0.829 0.000 0.991 74 R CB 0.014 29.713 30.300 -1.001 0.000 0.895 74 R HN 0.172 nan 8.270 nan 0.000 0.450 75 Q N 0.027 119.683 119.800 -0.239 0.000 2.331 75 Q HA 0.036 4.373 4.340 -0.004 0.000 0.249 75 Q C -0.428 175.518 176.000 -0.090 0.000 0.913 75 Q CA -0.158 55.563 55.803 -0.137 0.000 0.874 75 Q CB 2.010 30.664 28.738 -0.141 0.000 1.384 75 Q HN 0.042 nan 8.270 nan 0.000 0.427 76 E N 3.182 123.352 120.200 -0.050 0.000 2.077 76 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 76 E C -0.140 176.442 176.600 -0.030 0.000 0.989 76 E CA 1.023 57.407 56.400 -0.028 0.000 0.800 76 E CB 0.400 30.092 29.700 -0.012 0.000 0.746 76 E HN 0.321 nan 8.360 nan 0.000 0.452 77 K N 1.241 121.622 120.400 -0.032 0.000 2.389 77 K HA 0.195 4.512 4.320 -0.004 0.000 0.261 77 K C -0.944 175.634 176.600 -0.037 0.000 1.014 77 K CA -0.507 55.763 56.287 -0.028 0.000 0.920 77 K CB 0.739 33.228 32.500 -0.018 0.000 1.149 77 K HN 0.028 nan 8.250 nan 0.000 0.444 78 I N 5.406 125.951 120.570 -0.041 0.000 2.379 78 I HA 0.009 4.177 4.170 -0.004 0.000 0.290 78 I C 1.391 177.497 176.117 -0.019 0.000 1.063 78 I CA 0.106 61.380 61.300 -0.043 0.000 1.351 78 I CB 0.923 38.886 38.000 -0.061 0.000 1.410 78 I HN 0.795 nan 8.210 nan 0.000 0.505 79 T N 3.212 117.758 114.554 -0.013 0.000 2.990 79 T HA 0.074 4.421 4.350 -0.004 0.000 0.250 79 T C 0.954 175.661 174.700 0.013 0.000 1.041 79 T CA -0.454 61.647 62.100 0.000 0.000 1.010 79 T CB 0.105 68.969 68.868 -0.007 0.000 1.003 79 T HN 0.641 nan 8.240 nan 0.000 0.499 80 R N 2.554 123.061 120.500 0.011 0.000 2.698 80 R HA 0.296 4.633 4.340 -0.004 0.000 0.266 80 R C 0.288 176.616 176.300 0.047 0.000 1.026 80 R CA -0.011 56.098 56.100 0.016 0.000 1.102 80 R CB -0.439 29.863 30.300 0.003 0.000 0.978 80 R HN 0.257 nan 8.270 nan 0.000 0.436 81 T N -1.043 113.521 114.554 0.018 0.000 2.860 81 T HA 0.060 4.408 4.350 -0.004 0.000 0.299 81 T C 1.105 175.790 174.700 -0.025 0.000 1.045 81 T CA -0.421 61.679 62.100 0.000 0.000 1.071 81 T CB 1.304 70.158 68.868 -0.023 0.000 0.985 81 T HN 0.836 nan 8.240 nan 0.000 0.537 82 K N 0.703 121.002 120.400 -0.169 0.000 2.127 82 K HA -0.252 4.065 4.320 -0.004 0.000 0.208 82 K C 2.183 178.715 176.600 -0.113 0.000 1.047 82 K CA 2.121 58.179 56.287 -0.382 0.000 0.927 82 K CB -0.225 31.942 32.500 -0.554 0.000 0.716 82 K HN 0.862 nan 8.250 nan 0.000 0.450 83 E N 0.374 120.533 120.200 -0.069 0.000 2.072 83 E HA -0.226 4.122 4.350 -0.004 0.000 0.191 83 E C 1.632 178.214 176.600 -0.029 0.000 0.985 83 E CA 1.460 57.842 56.400 -0.031 0.000 0.801 83 E CB 0.031 29.711 29.700 -0.033 0.000 0.750 83 E HN 0.462 nan 8.360 nan 0.000 0.452 84 E N 0.163 120.342 120.200 -0.035 0.000 2.106 84 E HA -0.142 4.205 4.350 -0.004 0.000 0.192 84 E C 2.006 178.576 176.600 -0.051 0.000 0.984 84 E CA 0.786 57.159 56.400 -0.045 0.000 0.806 84 E CB -0.089 29.588 29.700 -0.039 0.000 0.750 84 E HN 0.358 nan 8.360 nan 0.000 0.458 85 A N 1.238 124.048 122.820 -0.016 0.000 1.883 85 A HA -0.188 4.129 4.320 -0.004 0.000 0.217 85 A C 2.166 179.726 177.584 -0.040 0.000 1.186 85 A CA 1.136 53.172 52.037 -0.001 0.000 0.624 85 A CB -0.562 18.504 19.000 0.109 0.000 0.822 85 A HN 0.240 nan 8.150 nan 0.000 0.444 86 L N 0.122 121.335 121.223 -0.016 0.000 2.046 86 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 86 L C 2.154 178.988 176.870 -0.061 0.000 1.077 86 L CA 2.415 57.245 54.840 -0.016 0.000 0.747 86 L CB -0.700 41.409 42.059 0.083 0.000 0.896 86 L HN 0.535 nan 8.230 nan 0.000 0.432 87 E N -0.577 119.577 120.200 -0.076 0.000 2.085 87 E HA -0.255 4.093 4.350 -0.004 0.000 0.194 87 E C 2.266 178.741 176.600 -0.209 0.000 0.994 87 E CA 1.682 58.014 56.400 -0.114 0.000 0.801 87 E CB -0.301 29.337 29.700 -0.104 0.000 0.743 87 E HN 0.501 nan 8.360 nan 0.000 0.453 88 L N 0.693 121.758 121.223 -0.263 0.000 1.994 88 L HA -0.212 4.125 4.340 -0.004 0.000 0.208 88 L C 2.448 178.914 176.870 -0.673 0.000 1.071 88 L CA 0.708 55.242 54.840 -0.510 0.000 0.745 88 L CB -0.345 41.483 42.059 -0.384 0.000 0.892 88 L HN 0.229 nan 8.230 nan 0.000 0.431 89 I N 0.249 120.645 120.570 -0.290 0.000 2.163 89 I HA -0.316 3.852 4.170 -0.004 0.000 0.243 89 I C 2.264 178.330 176.117 -0.085 0.000 1.085 89 I CA 1.577 62.819 61.300 -0.096 0.000 1.347 89 I CB -1.195 36.780 38.000 -0.042 0.000 1.044 89 I HN 0.409 nan 8.210 nan 0.000 0.408 90 N N 1.198 119.835 118.700 -0.105 0.000 2.104 90 N HA -0.132 4.605 4.740 -0.004 0.000 0.190 90 N C 1.960 177.422 175.510 -0.081 0.000 1.024 90 N CA 1.580 54.593 53.050 -0.062 0.000 0.853 90 N CB -0.794 37.661 38.487 -0.054 0.000 1.008 90 N HN 0.430 nan 8.380 nan 0.000 0.424 91 G N -0.043 108.644 108.800 -0.188 0.000 2.446 91 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.217 91 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.217 91 G C 1.396 176.248 174.900 -0.079 0.000 1.168 91 G CA 0.593 45.577 45.100 -0.193 0.000 0.771 91 G HN 0.405 nan 8.290 nan 0.000 0.551 92 Y N 0.245 120.526 120.300 -0.031 0.000 2.200 92 Y HA 0.015 4.563 4.550 -0.005 0.000 0.290 92 Y C 2.813 178.736 175.900 0.038 0.000 1.137 92 Y CA 0.196 58.294 58.100 -0.003 0.000 1.163 92 Y CB -0.120 38.334 38.460 -0.010 0.000 0.988 92 Y HN 0.103 nan 8.280 nan 0.000 0.518 93 I N 0.242 120.925 120.570 0.189 0.000 2.208 93 I HA -0.365 3.802 4.170 -0.004 0.000 0.245 93 I C 2.327 178.512 176.117 0.114 0.000 1.097 93 I CA 1.494 62.883 61.300 0.148 0.000 1.363 93 I CB -0.444 37.620 38.000 0.108 0.000 1.051 93 I HN 0.359 nan 8.210 nan 0.000 0.413 94 Q N 0.554 120.401 119.800 0.078 0.000 2.096 94 Q HA -0.239 4.098 4.340 -0.004 0.000 0.204 94 Q C 2.231 178.280 176.000 0.082 0.000 0.982 94 Q CA 1.506 57.347 55.803 0.064 0.000 0.850 94 Q CB -0.106 28.651 28.738 0.032 0.000 0.901 94 Q HN 0.469 nan 8.270 nan 0.000 0.422 95 K N 0.240 120.701 120.400 0.101 0.000 2.148 95 K HA -0.085 4.232 4.320 -0.004 0.000 0.204 95 K C 1.997 178.667 176.600 0.117 0.000 1.050 95 K CA 0.862 57.215 56.287 0.109 0.000 0.942 95 K CB -0.004 32.577 32.500 0.135 0.000 0.724 95 K HN 0.206 nan 8.250 nan 0.000 0.446 96 I N 1.184 121.837 120.570 0.139 0.000 2.286 96 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 96 I C 2.134 178.325 176.117 0.123 0.000 1.104 96 I CA 1.258 62.647 61.300 0.147 0.000 1.397 96 I CB -0.077 38.043 38.000 0.199 0.000 1.072 96 I HN 0.063 nan 8.210 nan 0.000 0.417 97 K N 0.502 120.970 120.400 0.114 0.000 2.097 97 K HA -0.121 4.196 4.320 -0.004 0.000 0.205 97 K C 2.239 178.892 176.600 0.090 0.000 1.050 97 K CA 1.748 58.095 56.287 0.100 0.000 0.938 97 K CB -0.192 32.364 32.500 0.094 0.000 0.718 97 K HN 0.381 nan 8.250 nan 0.000 0.442 98 S N -0.520 115.230 115.700 0.084 0.000 2.489 98 S HA 0.011 4.478 4.470 -0.004 0.000 0.228 98 S C 1.541 176.183 174.600 0.069 0.000 0.995 98 S CA 0.846 59.090 58.200 0.074 0.000 0.934 98 S CB 0.046 63.286 63.200 0.067 0.000 0.771 98 S HN 0.455 nan 8.310 nan 0.000 0.522 99 G N 1.163 110.009 108.800 0.076 0.000 2.176 99 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.253 99 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.253 99 G C 0.563 175.503 174.900 0.066 0.000 0.979 99 G CA 0.597 45.739 45.100 0.070 0.000 0.641 99 G HN 0.598 nan 8.290 nan 0.000 0.530 100 E N 0.056 120.297 120.200 0.068 0.000 2.118 100 E HA -0.084 4.264 4.350 -0.004 0.000 0.195 100 E C 0.556 177.198 176.600 0.070 0.000 0.992 100 E CA 1.357 57.796 56.400 0.065 0.000 0.804 100 E CB 0.019 29.759 29.700 0.066 0.000 0.741 100 E HN 0.598 nan 8.360 nan 0.000 0.458 101 E N 1.182 121.431 120.200 0.082 0.000 2.340 101 E HA 0.133 4.480 4.350 -0.004 0.000 0.273 101 E C -1.321 175.330 176.600 0.085 0.000 0.891 101 E CA -0.650 55.798 56.400 0.081 0.000 0.757 101 E CB 1.765 31.524 29.700 0.099 0.000 1.231 101 E HN 0.166 nan 8.360 nan 0.000 0.439 102 D N 0.159 120.604 120.400 0.074 0.000 2.294 102 D HA 0.078 4.716 4.640 -0.004 0.000 0.250 102 D C 0.846 177.213 176.300 0.112 0.000 1.058 102 D CA -0.663 53.400 54.000 0.105 0.000 0.950 102 D CB 0.747 41.607 40.800 0.100 0.000 1.158 102 D HN 0.377 nan 8.370 nan 0.000 0.453 103 F N 0.704 120.676 119.950 0.035 0.000 2.091 103 F HA -0.237 4.288 4.527 -0.003 0.000 0.299 103 F C 1.835 177.641 175.800 0.010 0.000 1.103 103 F CA 1.897 59.916 58.000 0.032 0.000 1.228 103 F CB 0.026 39.051 39.000 0.043 0.000 0.984 103 F HN 0.355 nan 8.300 nan 0.000 0.477 104 E N -0.256 120.048 120.200 0.173 0.000 2.110 104 E HA -0.189 4.158 4.350 -0.004 0.000 0.193 104 E C 2.434 178.982 176.600 -0.087 0.000 0.988 104 E CA 1.361 57.803 56.400 0.070 0.000 0.804 104 E CB -0.500 29.273 29.700 0.121 0.000 0.745 104 E HN 0.396 nan 8.360 nan 0.000 0.458 105 S N -0.135 115.518 115.700 -0.077 0.000 2.371 105 S HA -0.055 4.412 4.470 -0.004 0.000 0.224 105 S C 1.858 176.333 174.600 -0.209 0.000 1.029 105 S CA 0.650 58.783 58.200 -0.112 0.000 0.978 105 S CB -0.162 63.005 63.200 -0.054 0.000 0.833 105 S HN 0.196 nan 8.310 nan 0.000 0.466 106 L N 1.141 122.235 121.223 -0.215 0.000 2.093 106 L HA 0.013 4.350 4.340 -0.004 0.000 0.208 106 L C 3.060 179.689 176.870 -0.402 0.000 1.085 106 L CA 1.127 55.804 54.840 -0.272 0.000 0.755 106 L CB -0.764 41.141 42.059 -0.257 0.000 0.904 106 L HN 0.442 nan 8.230 nan 0.000 0.435 107 A N -0.427 122.105 122.820 -0.480 0.000 1.898 107 A HA -0.168 4.149 4.320 -0.004 0.000 0.216 107 A C 2.519 179.974 177.584 -0.216 0.000 1.181 107 A CA 1.954 53.743 52.037 -0.414 0.000 0.620 107 A CB -0.546 18.155 19.000 -0.497 0.000 0.819 107 A HN 0.357 nan 8.150 nan 0.000 0.442 108 S N -0.219 115.355 115.700 -0.210 0.000 2.368 108 S HA -0.204 4.263 4.470 -0.004 0.000 0.225 108 S C 2.092 176.598 174.600 -0.157 0.000 1.030 108 S CA 1.699 59.801 58.200 -0.163 0.000 0.999 108 S CB -0.282 62.820 63.200 -0.163 0.000 0.844 108 S HN 0.727 nan 8.310 nan 0.000 0.459 109 Q N -0.895 118.676 119.800 -0.381 0.000 2.163 109 Q HA 0.148 4.486 4.340 -0.004 0.000 0.198 109 Q C 0.947 176.578 176.000 -0.614 0.000 0.954 109 Q CA 0.994 56.394 55.803 -0.673 0.000 0.851 109 Q CB 0.044 27.932 28.738 -1.415 0.000 0.928 109 Q HN 0.608 nan 8.270 nan 0.000 0.459 110 F N -1.217 118.687 119.950 -0.077 0.000 2.767 110 F HA 0.243 4.767 4.527 -0.005 0.000 0.323 110 F C 0.756 176.458 175.800 -0.163 0.000 1.091 110 F CA -0.672 57.226 58.000 -0.171 0.000 1.192 110 F CB 0.923 39.714 39.000 -0.349 0.000 1.056 110 F HN -0.221 nan 8.300 nan 0.000 0.571 111 S N 1.056 116.775 115.700 0.031 0.000 2.533 111 S HA 0.006 4.473 4.470 -0.004 0.000 0.282 111 S C 0.761 175.389 174.600 0.048 0.000 1.304 111 S CA -0.330 57.867 58.200 -0.005 0.000 1.063 111 S CB 0.329 63.496 63.200 -0.055 0.000 0.881 111 S HN 0.149 nan 8.310 nan 0.000 0.493 112 D N 2.791 123.151 120.400 -0.068 0.000 2.319 112 D HA 0.113 4.750 4.640 -0.004 0.000 0.230 112 D C 0.160 176.475 176.300 0.024 0.000 1.094 112 D CA 0.151 54.072 54.000 -0.131 0.000 0.856 112 D CB -0.138 40.570 40.800 -0.153 0.000 0.915 112 D HN 0.395 nan 8.370 nan 0.000 0.517 113 C N -0.161 119.223 119.300 0.139 0.000 2.391 113 C HA 0.293 4.750 4.460 -0.004 0.000 0.339 113 C C 2.130 177.313 174.990 0.322 0.000 1.205 113 C CA -0.436 58.708 59.018 0.209 0.000 1.937 113 C CB 1.186 29.059 27.740 0.222 0.000 2.341 113 C HN 0.148 nan 8.230 nan 0.000 0.516 114 S N 1.627 117.464 115.700 0.229 0.000 2.442 114 S HA -0.146 4.321 4.470 -0.004 0.000 0.236 114 S C 1.953 176.542 174.600 -0.018 0.000 1.007 114 S CA 1.592 59.835 58.200 0.071 0.000 0.965 114 S CB -0.198 63.026 63.200 0.040 0.000 0.773 114 S HN 1.021 nan 8.310 nan 0.000 0.504 115 S N 1.944 117.693 115.700 0.081 0.000 2.500 115 S HA 0.018 4.486 4.470 -0.004 0.000 0.239 115 S C 1.901 176.525 174.600 0.038 0.000 0.989 115 S CA 0.691 58.940 58.200 0.083 0.000 0.951 115 S CB -0.472 62.849 63.200 0.201 0.000 0.759 115 S HN 0.505 nan 8.310 nan 0.000 0.523 116 A N 2.768 125.599 122.820 0.018 0.000 1.958 116 A HA -0.171 4.146 4.320 -0.004 0.000 0.221 116 A C 2.172 179.654 177.584 -0.170 0.000 1.178 116 A CA 1.663 53.679 52.037 -0.037 0.000 0.642 116 A CB -0.506 18.564 19.000 0.116 0.000 0.816 116 A HN 0.449 nan 8.150 nan 0.000 0.453 117 K N -0.264 119.974 120.400 -0.269 0.000 2.362 117 K HA 0.066 4.383 4.320 -0.004 0.000 0.200 117 K C 1.205 177.724 176.600 -0.136 0.000 1.046 117 K CA 1.037 57.165 56.287 -0.265 0.000 0.952 117 K CB -0.547 31.770 32.500 -0.305 0.000 0.753 117 K HN 0.466 nan 8.250 nan 0.000 0.466 118 A N 0.932 123.709 122.820 -0.072 0.000 2.708 118 A HA 0.252 4.570 4.320 -0.004 0.000 0.293 118 A C -0.145 177.452 177.584 0.022 0.000 1.303 118 A CA -0.452 51.573 52.037 -0.020 0.000 0.949 118 A CB -0.252 18.751 19.000 0.006 0.000 1.121 118 A HN 0.300 nan 8.150 nan 0.000 0.542 119 R N -1.512 118.987 120.500 -0.001 0.000 3.641 119 R HA -0.244 4.093 4.340 -0.004 0.000 0.286 119 R C 1.136 177.513 176.300 0.128 0.000 1.153 119 R CA 0.830 56.949 56.100 0.032 0.000 0.775 119 R CB -2.280 28.052 30.300 0.053 0.000 1.215 119 R HN 1.736 nan 8.270 nan 0.000 0.474 120 G N -0.094 108.780 108.800 0.123 0.000 2.179 120 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.260 120 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.260 120 G C -0.109 174.990 174.900 0.332 0.000 0.977 120 G CA 0.242 45.494 45.100 0.253 0.000 0.641 120 G HN 0.570 nan 8.290 nan 0.000 0.533 121 D N 0.249 120.782 120.400 0.222 0.000 2.417 121 D HA 0.390 5.028 4.640 -0.004 0.000 0.250 121 D C 1.575 177.976 176.300 0.169 0.000 1.166 121 D CA -0.076 54.036 54.000 0.188 0.000 0.881 121 D CB 0.290 41.161 40.800 0.119 0.000 1.164 121 D HN 0.165 nan 8.370 nan 0.000 0.467 122 L N 3.155 124.489 121.223 0.184 0.000 2.616 122 L HA 0.343 4.680 4.340 -0.004 0.000 0.229 122 L C 1.506 178.466 176.870 0.150 0.000 1.110 122 L CA 0.170 55.089 54.840 0.132 0.000 0.884 122 L CB -0.671 41.434 42.059 0.077 0.000 1.115 122 L HN 0.769 nan 8.230 nan 0.000 0.481 123 G N 0.658 109.548 108.800 0.151 0.000 2.698 123 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.233 123 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.233 123 G C -0.244 174.769 174.900 0.187 0.000 1.352 123 G CA -0.373 44.805 45.100 0.129 0.000 0.879 123 G HN 0.423 nan 8.290 nan 0.000 0.567 124 A N -0.443 122.449 122.820 0.121 0.000 2.295 124 A HA 1.054 5.372 4.320 -0.004 0.000 0.318 124 A C -0.239 177.452 177.584 0.178 0.000 1.134 124 A CA 0.585 52.644 52.037 0.036 0.000 0.827 124 A CB 0.648 19.628 19.000 -0.034 0.000 1.136 124 A HN 2.218 nan 8.150 nan 0.000 0.493 125 F N -0.508 119.464 119.950 0.037 0.000 2.693 125 F HA 0.726 5.251 4.527 -0.002 0.000 0.309 125 F C -0.119 175.791 175.800 0.183 0.000 1.129 125 F CA -0.474 57.579 58.000 0.089 0.000 0.948 125 F CB 0.920 39.975 39.000 0.092 0.000 1.315 125 F HN 0.666 nan 8.300 nan 0.000 0.447 126 S N 0.571 116.507 115.700 0.393 0.000 2.739 126 S HA 0.661 5.128 4.470 -0.004 0.000 0.306 126 S C -0.488 174.350 174.600 0.397 0.000 1.115 126 S CA -1.218 57.206 58.200 0.374 0.000 0.985 126 S CB 1.488 64.799 63.200 0.184 0.000 1.133 126 S HN 0.838 nan 8.310 nan 0.000 0.541 127 R N -0.130 120.409 120.500 0.065 0.000 2.623 127 R HA 0.406 4.744 4.340 -0.004 0.000 0.271 127 R C 1.224 177.536 176.300 0.021 0.000 1.043 127 R CA 1.081 57.129 56.100 -0.087 0.000 1.083 127 R CB -0.055 30.016 30.300 -0.382 0.000 0.974 127 R HN 1.287 nan 8.270 nan 0.000 0.436 128 G N 1.342 110.165 108.800 0.038 0.000 2.141 128 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.231 128 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.231 128 G C 0.557 175.490 174.900 0.055 0.000 0.984 128 G CA 0.249 45.370 45.100 0.035 0.000 0.660 128 G HN 0.646 nan 8.290 nan 0.000 0.525 129 Q N -1.329 118.527 119.800 0.094 0.000 2.511 129 Q HA 0.386 4.723 4.340 -0.004 0.000 0.236 129 Q C 1.266 177.253 176.000 -0.022 0.000 0.893 129 Q CA 0.296 56.135 55.803 0.059 0.000 0.947 129 Q CB 0.303 29.116 28.738 0.126 0.000 1.110 129 Q HN 0.483 nan 8.270 nan 0.000 0.591 130 M N 0.982 120.564 119.600 -0.030 0.000 2.573 130 M HA 0.277 4.754 4.480 -0.004 0.000 0.309 130 M C -0.154 176.123 176.300 -0.038 0.000 1.202 130 M CA -0.359 54.858 55.300 -0.139 0.000 0.975 130 M CB 0.930 33.380 32.600 -0.250 0.000 1.600 130 M HN 0.065 nan 8.290 nan 0.000 0.479 131 Q N 0.809 120.566 119.800 -0.071 0.000 2.310 131 Q HA -0.115 4.222 4.340 -0.004 0.000 0.315 131 Q C 0.629 176.676 176.000 0.078 0.000 1.081 131 Q CA 0.453 56.259 55.803 0.005 0.000 0.981 131 Q CB 0.592 29.330 28.738 -0.001 0.000 1.184 131 Q HN 0.426 nan 8.270 nan 0.000 0.389 132 K N 3.602 124.047 120.400 0.076 0.000 2.032 132 K HA -0.151 4.167 4.320 -0.004 0.000 0.209 132 K C -0.960 175.707 176.600 0.112 0.000 1.048 132 K CA 1.769 58.108 56.287 0.088 0.000 0.927 132 K CB -0.908 31.629 32.500 0.063 0.000 0.712 132 K HN 0.412 nan 8.250 nan 0.000 0.441 133 P HA -0.113 nan 4.420 nan 0.000 0.217 133 P C 1.066 178.433 177.300 0.113 0.000 1.150 133 P CA 0.960 64.133 63.100 0.122 0.000 0.832 133 P CB -0.048 31.746 31.700 0.156 0.000 0.787 134 F N 1.075 121.002 119.950 -0.039 0.000 2.075 134 F HA -0.172 4.352 4.527 -0.004 0.000 0.297 134 F C 2.435 178.253 175.800 0.029 0.000 1.113 134 F CA 1.699 59.635 58.000 -0.107 0.000 1.218 134 F CB -0.410 38.420 39.000 -0.283 0.000 0.984 134 F HN -0.100 nan 8.300 nan 0.000 0.472 135 E N -0.060 120.322 120.200 0.304 0.000 2.058 135 E HA -0.263 4.084 4.350 -0.004 0.000 0.194 135 E C 1.795 178.596 176.600 0.335 0.000 0.997 135 E CA 1.823 58.467 56.400 0.407 0.000 0.801 135 E CB -0.279 29.617 29.700 0.327 0.000 0.746 135 E HN 0.368 nan 8.360 nan 0.000 0.450 136 D N 0.239 120.744 120.400 0.175 0.000 2.117 136 D HA -0.120 4.517 4.640 -0.004 0.000 0.197 136 D C 1.860 178.203 176.300 0.072 0.000 0.987 136 D CA 1.489 55.560 54.000 0.118 0.000 0.829 136 D CB -0.384 40.455 40.800 0.064 0.000 0.961 136 D HN 0.330 nan 8.370 nan 0.000 0.460 137 A N 0.444 123.263 122.820 -0.001 0.000 1.902 137 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 137 A C 2.441 179.959 177.584 -0.110 0.000 1.181 137 A CA 1.894 53.878 52.037 -0.088 0.000 0.623 137 A CB -0.597 18.318 19.000 -0.142 0.000 0.818 137 A HN 0.159 nan 8.150 nan 0.000 0.443 138 S N -0.812 114.815 115.700 -0.122 0.000 2.359 138 S HA -0.126 4.341 4.470 -0.004 0.000 0.224 138 S C 1.513 176.000 174.600 -0.188 0.000 1.035 138 S CA 1.586 59.692 58.200 -0.157 0.000 1.018 138 S CB -0.520 62.680 63.200 0.001 0.000 0.876 138 S HN 0.556 nan 8.310 nan 0.000 0.448 139 F N 1.220 121.140 119.950 -0.050 0.000 2.661 139 F HA 0.175 4.699 4.527 -0.006 0.000 0.298 139 F C 2.194 177.961 175.800 -0.056 0.000 1.137 139 F CA 0.485 58.452 58.000 -0.056 0.000 1.454 139 F CB -0.224 38.760 39.000 -0.027 0.000 1.103 139 F HN 0.186 nan 8.300 nan 0.000 0.577 140 A N -0.335 122.525 122.820 0.067 0.000 2.132 140 A HA 0.201 4.518 4.320 -0.004 0.000 0.213 140 A C 1.005 178.583 177.584 -0.010 0.000 1.154 140 A CA -0.008 52.030 52.037 0.002 0.000 0.753 140 A CB -0.504 18.447 19.000 -0.082 0.000 0.826 140 A HN 0.160 nan 8.150 nan 0.000 0.469 141 L N 0.607 121.804 121.223 -0.044 0.000 2.439 141 L HA 0.293 4.630 4.340 -0.004 0.000 0.269 141 L C 0.558 177.414 176.870 -0.024 0.000 1.179 141 L CA -0.422 54.402 54.840 -0.028 0.000 0.828 141 L CB 0.426 42.435 42.059 -0.082 0.000 1.106 141 L HN 0.232 nan 8.230 nan 0.000 0.467 142 R N 0.242 120.749 120.500 0.011 0.000 2.596 142 R HA 0.349 4.687 4.340 -0.004 0.000 0.267 142 R C -0.416 175.854 176.300 -0.050 0.000 1.026 142 R CA -0.564 55.525 56.100 -0.019 0.000 1.087 142 R CB 0.835 31.137 30.300 0.003 0.000 1.132 142 R HN 0.495 nan 8.270 nan 0.000 0.531 143 T N 1.120 115.635 114.554 -0.064 0.000 2.905 143 T HA 0.264 4.612 4.350 -0.004 0.000 0.299 143 T C 1.214 175.878 174.700 -0.059 0.000 1.024 143 T CA 1.435 63.490 62.100 -0.076 0.000 1.151 143 T CB 0.318 69.145 68.868 -0.068 0.000 0.987 143 T HN 0.787 nan 8.240 nan 0.000 0.535 144 G N 3.056 111.814 108.800 -0.070 0.000 2.241 144 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.244 144 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.244 144 G C -0.033 174.836 174.900 -0.052 0.000 0.998 144 G CA -0.111 44.954 45.100 -0.058 0.000 0.621 144 G HN 0.693 nan 8.290 nan 0.000 0.519 145 E N 0.226 120.400 120.200 -0.042 0.000 2.319 145 E HA 0.626 4.974 4.350 -0.004 0.000 0.268 145 E C 0.152 176.725 176.600 -0.045 0.000 1.050 145 E CA -0.358 56.036 56.400 -0.009 0.000 0.878 145 E CB 1.294 31.021 29.700 0.045 0.000 1.066 145 E HN 0.362 nan 8.360 nan 0.000 0.406 146 M N 1.851 121.444 119.600 -0.011 0.000 2.456 146 M HA 0.249 4.726 4.480 -0.004 0.000 0.324 146 M C -0.320 175.988 176.300 0.014 0.000 1.124 146 M CA -0.503 54.781 55.300 -0.027 0.000 0.959 146 M CB 1.612 34.211 32.600 -0.002 0.000 1.692 146 M HN 0.635 nan 8.290 nan 0.000 0.444 147 S N 2.871 118.569 115.700 -0.004 0.000 2.624 147 S HA 0.687 5.154 4.470 -0.004 0.000 0.263 147 S C 0.389 175.017 174.600 0.047 0.000 1.287 147 S CA -0.330 57.869 58.200 -0.002 0.000 0.990 147 S CB 1.016 64.196 63.200 -0.033 0.000 0.950 147 S HN 0.868 nan 8.310 nan 0.000 0.561 148 G N -0.036 108.790 108.800 0.043 0.000 2.504 148 G HA2 0.515 4.473 3.960 -0.004 0.000 0.257 148 G HA3 0.515 4.473 3.960 -0.004 0.000 0.257 148 G C -2.907 172.032 174.900 0.066 0.000 1.451 148 G CA -1.729 43.412 45.100 0.068 0.000 1.059 148 G HN 0.614 nan 8.290 nan 0.000 0.550 149 P HA 0.284 nan 4.420 nan 0.000 0.267 149 P C -0.685 176.614 177.300 -0.001 0.000 1.209 149 P CA -0.090 62.990 63.100 -0.034 0.000 0.763 149 P CB 1.177 32.834 31.700 -0.072 0.000 0.816 150 V N 5.566 125.467 119.914 -0.022 0.000 2.409 150 V HA 0.380 4.497 4.120 -0.004 0.000 0.291 150 V C -0.281 175.881 176.094 0.114 0.000 1.020 150 V CA -0.414 61.958 62.300 0.119 0.000 0.848 150 V CB 0.754 32.636 31.823 0.099 0.000 0.990 150 V HN 0.327 nan 8.190 nan 0.000 0.430 151 F N 3.288 123.367 119.950 0.215 0.000 2.408 151 F HA 0.692 5.216 4.527 -0.005 0.000 0.344 151 F C 0.807 176.752 175.800 0.242 0.000 1.112 151 F CA -0.261 57.879 58.000 0.233 0.000 1.096 151 F CB 1.945 41.038 39.000 0.156 0.000 1.129 151 F HN 0.601 nan 8.300 nan 0.000 0.486 152 T N -2.116 112.696 114.554 0.430 0.000 2.831 152 T HA 0.298 4.646 4.350 -0.004 0.000 0.287 152 T C 0.400 175.259 174.700 0.264 0.000 1.070 152 T CA -0.844 61.449 62.100 0.321 0.000 1.010 152 T CB 1.540 70.606 68.868 0.330 0.000 1.264 152 T HN 0.342 nan 8.240 nan 0.000 0.532 153 D N 0.585 121.093 120.400 0.180 0.000 2.309 153 D HA -0.013 4.624 4.640 -0.004 0.000 0.212 153 D C 1.906 178.254 176.300 0.079 0.000 0.968 153 D CA 0.973 55.049 54.000 0.127 0.000 0.882 153 D CB -0.176 40.675 40.800 0.085 0.000 0.918 153 D HN 0.497 nan 8.370 nan 0.000 0.503 154 S N -0.738 115.021 115.700 0.099 0.000 2.470 154 S HA 0.308 4.775 4.470 -0.004 0.000 0.225 154 S C 1.238 175.775 174.600 -0.105 0.000 1.006 154 S CA 0.591 58.802 58.200 0.019 0.000 0.934 154 S CB 0.820 64.066 63.200 0.078 0.000 0.778 154 S HN 0.509 nan 8.310 nan 0.000 0.517 155 G N 0.580 109.343 108.800 -0.061 0.000 2.347 155 G HA2 0.185 4.142 3.960 -0.004 0.000 0.224 155 G HA3 0.185 4.142 3.960 -0.004 0.000 0.224 155 G C -1.805 173.068 174.900 -0.045 0.000 1.318 155 G CA -0.979 44.016 45.100 -0.176 0.000 1.016 155 G HN 0.178 nan 8.290 nan 0.000 0.469 156 I N 1.620 122.098 120.570 -0.155 0.000 2.433 156 I HA 0.476 4.644 4.170 -0.004 0.000 0.292 156 I C -0.410 175.589 176.117 -0.196 0.000 1.001 156 I CA -0.846 60.323 61.300 -0.218 0.000 1.119 156 I CB 1.900 39.693 38.000 -0.344 0.000 1.289 156 I HN 0.416 nan 8.210 nan 0.000 0.438 157 H N 6.095 125.179 119.070 0.022 0.000 2.569 157 H HA 0.578 5.131 4.556 -0.004 0.000 0.357 157 H C -0.805 174.602 175.328 0.132 0.000 1.153 157 H CA -0.740 55.415 56.048 0.178 0.000 1.193 157 H CB 2.775 32.790 29.762 0.423 0.000 1.602 157 H HN 0.364 nan 8.280 nan 0.000 0.523 158 I N 3.593 124.354 120.570 0.318 0.000 2.354 158 I HA 0.260 4.427 4.170 -0.004 0.000 0.292 158 I C -0.056 176.298 176.117 0.395 0.000 0.989 158 I CA -0.408 61.077 61.300 0.308 0.000 1.188 158 I CB 1.291 39.498 38.000 0.346 0.000 1.342 158 I HN 0.263 nan 8.210 nan 0.000 0.457 159 I N 6.761 127.446 120.570 0.192 0.000 2.406 159 I HA 0.349 4.517 4.170 -0.004 0.000 0.290 159 I C -0.861 175.192 176.117 -0.106 0.000 0.999 159 I CA -0.770 60.564 61.300 0.056 0.000 1.124 159 I CB 2.011 39.876 38.000 -0.225 0.000 1.289 159 I HN 0.345 nan 8.210 nan 0.000 0.441 160 L N 7.082 128.137 121.223 -0.279 0.000 2.305 160 L HA 0.471 4.809 4.340 -0.004 0.000 0.284 160 L C -0.080 176.641 176.870 -0.247 0.000 1.013 160 L CA -0.253 54.332 54.840 -0.426 0.000 0.819 160 L CB 1.153 42.625 42.059 -0.979 0.000 1.227 160 L HN 0.548 nan 8.230 nan 0.000 0.417 161 R N 2.387 122.774 120.500 -0.189 0.000 2.234 161 R HA 0.286 4.623 4.340 -0.004 0.000 0.324 161 R C 0.514 176.727 176.300 -0.144 0.000 1.054 161 R CA 0.676 56.678 56.100 -0.163 0.000 0.912 161 R CB 0.811 31.008 30.300 -0.172 0.000 1.030 161 R HN 0.898 nan 8.270 nan 0.000 0.455 162 T N -0.121 114.357 114.554 -0.125 0.000 3.023 162 T HA 0.217 4.565 4.350 -0.004 0.000 0.249 162 T C 0.313 174.958 174.700 -0.090 0.000 1.050 162 T CA 0.099 62.142 62.100 -0.096 0.000 1.088 162 T CB 0.355 69.184 68.868 -0.064 0.000 0.946 162 T HN 0.619 nan 8.240 nan 0.000 0.480 163 E N 0.000 120.129 120.200 -0.119 0.000 2.725 163 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 163 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 163 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440