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 1ii4_1_A DATA FIRST_RESID 21 DATA SEQUENCE FPPGHFKDPK RLYCKNGGFF LRIHPDGRVD GVREKSDPHI KLQLQAEERG DATA SEQUENCE VVSIKGVSAN RYLAMKEDGR LLASKSVTDE CFFFERLESN NYNTYRSRKY DATA SEQUENCE TSWYVALKRT GQYKLGSKTG PGQKAILFLP MSAK 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 21 F HA 0.000 nan 4.527 nan 0.000 0.279 21 F C 0.000 175.818 175.800 0.031 0.000 0.967 21 F CA 0.000 58.018 58.000 0.030 0.000 1.383 21 F CB 0.000 39.024 39.000 0.041 0.000 1.145 22 P HA 0.182 nan 4.420 nan 0.000 0.265 22 P C -1.623 175.758 177.300 0.135 0.000 1.187 22 P CA -0.745 62.426 63.100 0.119 0.000 0.766 22 P CB 0.220 31.977 31.700 0.095 0.000 0.820 23 P HA -0.186 nan 4.420 nan 0.000 0.203 23 P C 0.587 177.948 177.300 0.101 0.000 1.087 23 P CA 1.140 64.294 63.100 0.090 0.000 0.952 23 P CB -0.810 30.927 31.700 0.062 0.000 0.758 24 G N 0.665 109.518 108.800 0.088 0.000 2.754 24 G HA2 -0.180 3.932 3.960 0.254 0.000 0.228 24 G HA3 -0.180 3.932 3.960 0.254 0.000 0.228 24 G C -0.044 174.931 174.900 0.125 0.000 1.016 24 G CA 0.234 45.392 45.100 0.097 0.000 0.898 24 G HN 0.705 nan 8.290 nan 0.000 0.463 25 H N 2.770 121.855 119.070 0.024 0.000 2.489 25 H HA 0.227 4.938 4.556 0.258 0.000 0.343 25 H C 1.446 176.765 175.328 -0.014 0.000 1.086 25 H CA -0.641 55.401 56.048 -0.010 0.000 1.198 25 H CB 0.930 30.624 29.762 -0.114 0.000 1.490 25 H HN 0.463 nan 8.280 nan 0.000 0.504 26 F N 4.770 124.381 119.950 -0.566 0.000 2.236 26 F HA -0.172 4.498 4.527 0.239 0.000 0.302 26 F C 1.794 177.535 175.800 -0.098 0.000 1.073 26 F CA 1.343 59.175 58.000 -0.279 0.000 1.336 26 F CB -0.184 38.649 39.000 -0.278 0.000 1.040 26 F HN 0.416 nan 8.300 nan 0.000 0.507 27 K N -0.053 119.995 120.400 -0.586 0.000 2.400 27 K HA 0.054 4.527 4.320 0.254 0.000 0.194 27 K C -0.349 176.236 176.600 -0.025 0.000 1.033 27 K CA 0.152 56.315 56.287 -0.208 0.000 1.021 27 K CB -0.452 31.870 32.500 -0.296 0.000 0.808 27 K HN 0.139 nan 8.250 nan 0.000 0.505 28 D N 4.076 124.485 120.400 0.016 0.000 2.399 28 D HA 0.119 4.911 4.640 0.254 0.000 0.241 28 D C -2.138 174.177 176.300 0.025 0.000 1.133 28 D CA -1.670 52.343 54.000 0.021 0.000 0.890 28 D CB 0.624 41.446 40.800 0.038 0.000 1.201 28 D HN 0.135 nan 8.370 nan 0.000 0.432 29 P HA 0.135 nan 4.420 nan 0.000 0.272 29 P C -0.583 176.728 177.300 0.019 0.000 1.230 29 P CA -0.200 62.905 63.100 0.008 0.000 0.788 29 P CB 1.167 32.860 31.700 -0.011 0.000 0.949 30 K N 0.878 121.292 120.400 0.024 0.000 2.439 30 K HA 0.550 5.022 4.320 0.254 0.000 0.260 30 K C -0.146 176.484 176.600 0.049 0.000 1.032 30 K CA -0.906 55.410 56.287 0.048 0.000 0.882 30 K CB 2.236 34.784 32.500 0.080 0.000 1.420 30 K HN 0.320 nan 8.250 nan 0.000 0.455 31 R N 0.899 121.459 120.500 0.100 0.000 2.589 31 R HA 0.450 4.942 4.340 0.254 0.000 0.293 31 R C -0.809 175.678 176.300 0.312 0.000 0.963 31 R CA -0.780 55.419 56.100 0.164 0.000 0.905 31 R CB 1.099 31.457 30.300 0.096 0.000 1.144 31 R HN 0.363 nan 8.270 nan 0.000 0.459 32 L N 4.013 125.446 121.223 0.350 0.000 2.283 32 L HA 0.300 4.792 4.340 0.254 0.000 0.281 32 L C -0.853 176.378 176.870 0.602 0.000 1.033 32 L CA -0.749 54.329 54.840 0.397 0.000 0.848 32 L CB 0.512 42.636 42.059 0.107 0.000 1.226 32 L HN 0.546 nan 8.230 nan 0.000 0.429 33 Y N 3.740 124.275 120.300 0.392 0.000 2.359 33 Y HA 0.194 4.873 4.550 0.216 0.000 0.334 33 Y C 0.031 175.972 175.900 0.068 0.000 1.058 33 Y CA -0.247 57.878 58.100 0.042 0.000 1.244 33 Y CB 1.102 39.492 38.460 -0.118 0.000 1.187 33 Y HN 0.564 nan 8.280 nan 0.000 0.510 34 C N 7.709 126.683 119.300 -0.544 0.000 2.273 34 C HA 0.518 5.130 4.460 0.254 0.000 0.328 34 C C 1.319 175.890 174.990 -0.698 0.000 1.275 34 C CA 0.058 58.640 59.018 -0.727 0.000 1.704 34 C CB -0.641 26.677 27.740 -0.702 0.000 2.326 34 C HN 1.132 nan 8.230 nan 0.000 0.517 35 K N 4.113 124.261 120.400 -0.420 0.000 2.074 35 K HA -0.205 4.267 4.320 0.254 0.000 0.209 35 K C 1.069 177.487 176.600 -0.304 0.000 1.048 35 K CA 2.056 58.181 56.287 -0.271 0.000 0.926 35 K CB -1.068 31.160 32.500 -0.454 0.000 0.713 35 K HN 0.897 nan 8.250 nan 0.000 0.444 36 N N 0.119 118.626 118.700 -0.322 0.000 2.410 36 N HA 0.211 5.104 4.740 0.254 0.000 0.281 36 N C 0.860 176.290 175.510 -0.134 0.000 1.241 36 N CA 0.525 53.456 53.050 -0.199 0.000 0.998 36 N CB -0.159 38.230 38.487 -0.163 0.000 1.376 36 N HN 0.601 nan 8.380 nan 0.000 0.490 37 G N 2.312 111.000 108.800 -0.186 0.000 2.225 37 G HA2 -0.288 3.824 3.960 0.254 0.000 0.254 37 G HA3 -0.288 3.824 3.960 0.254 0.000 0.254 37 G C 0.692 175.191 174.900 -0.668 0.000 0.988 37 G CA -0.004 44.910 45.100 -0.310 0.000 0.625 37 G HN 1.158 nan 8.290 nan 0.000 0.527 38 G N -0.998 107.396 108.800 -0.677 0.000 2.182 38 G HA2 -0.107 4.005 3.960 0.254 0.000 0.248 38 G HA3 -0.107 4.005 3.960 0.254 0.000 0.248 38 G C 0.148 174.422 174.900 -1.043 0.000 1.042 38 G CA 0.398 44.919 45.100 -0.965 0.000 0.775 38 G HN 1.259 nan 8.290 nan 0.000 0.501 39 F N -0.706 118.861 119.950 -0.638 0.000 2.385 39 F HA 0.724 5.399 4.527 0.245 0.000 0.336 39 F C 0.743 176.294 175.800 -0.415 0.000 1.100 39 F CA -0.996 56.783 58.000 -0.369 0.000 1.116 39 F CB 0.850 39.753 39.000 -0.162 0.000 1.166 39 F HN -0.004 nan 8.300 nan 0.000 0.511 40 F N 2.711 122.772 119.950 0.184 0.000 2.394 40 F HA 0.341 4.992 4.527 0.207 0.000 0.340 40 F C 0.029 175.940 175.800 0.184 0.000 1.105 40 F CA -0.821 57.293 58.000 0.191 0.000 1.124 40 F CB 0.965 40.068 39.000 0.173 0.000 1.145 40 F HN 0.167 nan 8.300 nan 0.000 0.505 41 L N 4.776 126.220 121.223 0.369 0.000 2.462 41 L HA 0.235 4.727 4.340 0.254 0.000 0.272 41 L C -0.045 176.897 176.870 0.121 0.000 1.166 41 L CA 0.308 55.274 54.840 0.210 0.000 0.880 41 L CB 0.062 42.173 42.059 0.086 0.000 1.142 41 L HN 0.664 nan 8.230 nan 0.000 0.473 42 R N 5.473 126.004 120.500 0.051 0.000 2.534 42 R HA 0.619 5.112 4.340 0.254 0.000 0.301 42 R C -1.400 174.813 176.300 -0.145 0.000 0.961 42 R CA -0.634 55.437 56.100 -0.049 0.000 0.871 42 R CB 1.007 31.251 30.300 -0.094 0.000 1.170 42 R HN 0.754 nan 8.270 nan 0.000 0.446 43 I N 5.108 125.581 120.570 -0.162 0.000 2.390 43 I HA 0.268 4.590 4.170 0.254 0.000 0.283 43 I C -0.009 175.961 176.117 -0.245 0.000 1.016 43 I CA -0.817 60.387 61.300 -0.159 0.000 1.151 43 I CB 1.070 39.005 38.000 -0.108 0.000 1.293 43 I HN 0.513 nan 8.210 nan 0.000 0.458 44 H N 6.821 125.811 119.070 -0.133 0.000 2.690 44 H HA 0.118 4.829 4.556 0.259 0.000 0.365 44 H C -1.607 173.564 175.328 -0.260 0.000 1.142 44 H CA -1.548 54.337 56.048 -0.271 0.000 1.417 44 H CB 0.922 30.593 29.762 -0.152 0.000 1.446 44 H HN 0.324 nan 8.280 nan 0.000 0.599 45 P HA -0.135 nan 4.420 nan 0.000 0.219 45 P C 0.825 178.097 177.300 -0.048 0.000 1.146 45 P CA 1.393 64.419 63.100 -0.123 0.000 0.808 45 P CB 0.228 31.857 31.700 -0.118 0.000 0.779 46 D N -2.181 118.201 120.400 -0.029 0.000 2.325 46 D HA 0.084 4.876 4.640 0.254 0.000 0.225 46 D C 1.287 177.586 176.300 -0.001 0.000 1.096 46 D CA 0.522 54.512 54.000 -0.017 0.000 0.844 46 D CB -0.547 40.234 40.800 -0.032 0.000 0.925 46 D HN 0.212 nan 8.370 nan 0.000 0.513 47 G N 1.134 109.940 108.800 0.009 0.000 2.176 47 G HA2 -0.313 3.799 3.960 0.254 0.000 0.253 47 G HA3 -0.313 3.799 3.960 0.254 0.000 0.253 47 G C 0.374 175.296 174.900 0.036 0.000 0.979 47 G CA -0.228 44.881 45.100 0.016 0.000 0.641 47 G HN 0.402 nan 8.290 nan 0.000 0.530 48 R N -0.197 120.348 120.500 0.074 0.000 2.590 48 R HA 0.471 4.963 4.340 0.254 0.000 0.274 48 R C -0.167 176.243 176.300 0.183 0.000 1.061 48 R CA 0.138 56.312 56.100 0.123 0.000 1.081 48 R CB 1.109 31.457 30.300 0.081 0.000 0.984 48 R HN 0.108 nan 8.270 nan 0.000 0.448 49 V N 3.612 123.616 119.914 0.150 0.000 2.588 49 V HA 0.322 4.595 4.120 0.254 0.000 0.304 49 V C -0.402 175.813 176.094 0.201 0.000 1.042 49 V CA -0.481 61.878 62.300 0.097 0.000 0.877 49 V CB 1.644 33.436 31.823 -0.052 0.000 0.996 49 V HN 1.022 nan 8.190 nan 0.000 0.425 50 D N 3.129 123.614 120.400 0.142 0.000 3.182 50 D HA 0.585 5.378 4.640 0.254 0.000 0.352 50 D C -0.358 175.980 176.300 0.063 0.000 1.421 50 D CA -0.040 54.036 54.000 0.127 0.000 0.912 50 D CB 1.397 42.276 40.800 0.130 0.000 1.461 50 D HN 0.765 nan 8.370 nan 0.000 0.548 51 G N -1.276 107.518 108.800 -0.010 0.000 2.563 51 G HA2 0.727 4.839 3.960 0.254 0.000 0.302 51 G HA3 0.727 4.839 3.960 0.254 0.000 0.302 51 G C -0.729 174.244 174.900 0.122 0.000 1.301 51 G CA -0.370 44.761 45.100 0.051 0.000 0.965 51 G HN 1.238 nan 8.290 nan 0.000 0.480 52 V N -0.947 119.176 119.914 0.348 0.000 3.181 52 V HA 0.691 4.963 4.120 0.254 0.000 0.308 52 V C 0.311 176.696 176.094 0.486 0.000 1.214 52 V CA -1.219 61.332 62.300 0.418 0.000 1.053 52 V CB 2.098 34.079 31.823 0.265 0.000 1.069 52 V HN 0.743 nan 8.190 nan 0.000 0.441 53 R N -0.522 120.194 120.500 0.359 0.000 2.308 53 R HA 0.285 4.777 4.340 0.254 0.000 0.202 53 R C 0.070 176.577 176.300 0.345 0.000 0.898 53 R CA -0.058 56.209 56.100 0.278 0.000 1.046 53 R CB 0.365 30.690 30.300 0.041 0.000 1.026 53 R HN 0.816 nan 8.270 nan 0.000 0.512 54 E N 2.219 122.565 120.200 0.242 0.000 2.029 54 E HA 0.043 4.545 4.350 0.254 0.000 0.276 54 E C 0.966 177.599 176.600 0.055 0.000 1.163 54 E CA 0.158 56.643 56.400 0.141 0.000 0.909 54 E CB 0.849 30.603 29.700 0.091 0.000 1.046 54 E HN 0.161 nan 8.360 nan 0.000 0.406 55 K N 2.791 123.189 120.400 -0.003 0.000 2.286 55 K HA -0.170 4.302 4.320 0.254 0.000 0.203 55 K C 2.023 178.502 176.600 -0.202 0.000 1.045 55 K CA 1.760 57.885 56.287 -0.270 0.000 0.935 55 K CB -0.609 31.778 32.500 -0.188 0.000 0.737 55 K HN 0.433 nan 8.250 nan 0.000 0.460 56 S N 0.660 116.302 115.700 -0.096 0.000 2.489 56 S HA -0.053 4.569 4.470 0.254 0.000 0.228 56 S C 0.570 175.112 174.600 -0.097 0.000 0.995 56 S CA 0.123 58.271 58.200 -0.086 0.000 0.934 56 S CB -0.428 62.743 63.200 -0.049 0.000 0.771 56 S HN 0.683 nan 8.310 nan 0.000 0.522 57 D N 2.557 122.907 120.400 -0.084 0.000 2.581 57 D HA -0.015 4.777 4.640 0.254 0.000 0.238 57 D C -1.315 174.891 176.300 -0.157 0.000 1.145 57 D CA -1.107 52.837 54.000 -0.092 0.000 0.866 57 D CB 1.337 42.123 40.800 -0.023 0.000 1.151 57 D HN 0.209 nan 8.370 nan 0.000 0.500 58 P HA -0.091 nan 4.420 nan 0.000 0.233 58 P C 0.377 177.517 177.300 -0.266 0.000 1.167 58 P CA 0.722 63.651 63.100 -0.287 0.000 0.770 58 P CB 0.201 31.690 31.700 -0.351 0.000 0.837 59 H N 0.061 119.091 119.070 -0.067 0.000 2.538 59 H HA 0.232 4.939 4.556 0.251 0.000 0.286 59 H C 1.575 176.838 175.328 -0.108 0.000 1.035 59 H CA 0.177 56.164 56.048 -0.101 0.000 1.169 59 H CB -0.286 29.383 29.762 -0.155 0.000 1.417 59 H HN 0.368 nan 8.280 nan 0.000 0.567 60 I N -3.403 117.162 120.570 -0.009 0.000 4.082 60 I HA 0.311 4.633 4.170 0.254 0.000 0.337 60 I C 0.845 176.943 176.117 -0.030 0.000 1.352 60 I CA -0.473 60.822 61.300 -0.008 0.000 1.097 60 I CB -0.014 37.982 38.000 -0.008 0.000 1.048 60 I HN -0.164 nan 8.210 nan 0.000 0.393 61 K N 3.137 123.509 120.400 -0.047 0.000 2.310 61 K HA 0.670 5.142 4.320 0.254 0.000 0.290 61 K C -0.731 175.846 176.600 -0.039 0.000 1.077 61 K CA 0.001 56.261 56.287 -0.046 0.000 0.922 61 K CB -0.273 32.195 32.500 -0.053 0.000 1.057 61 K HN 0.422 nan 8.250 nan 0.000 0.479 62 L N 0.918 122.120 121.223 -0.034 0.000 2.322 62 L HA 0.589 5.081 4.340 0.254 0.000 0.269 62 L C -0.115 176.731 176.870 -0.039 0.000 1.012 62 L CA -1.463 53.344 54.840 -0.054 0.000 0.815 62 L CB 2.303 44.319 42.059 -0.071 0.000 1.295 62 L HN 0.700 nan 8.230 nan 0.000 0.438 63 Q N 1.983 121.752 119.800 -0.053 0.000 2.339 63 Q HA 0.460 4.952 4.340 0.254 0.000 0.268 63 Q C -1.555 174.449 176.000 0.007 0.000 1.027 63 Q CA -0.318 55.474 55.803 -0.018 0.000 0.759 63 Q CB 1.283 30.004 28.738 -0.029 0.000 1.244 63 Q HN 0.378 nan 8.270 nan 0.000 0.464 64 L N 3.112 124.362 121.223 0.046 0.000 2.334 64 L HA 0.578 5.070 4.340 0.254 0.000 0.277 64 L C -0.357 176.593 176.870 0.133 0.000 1.075 64 L CA -0.398 54.493 54.840 0.085 0.000 0.804 64 L CB 1.324 43.446 42.059 0.106 0.000 1.174 64 L HN 0.742 nan 8.230 nan 0.000 0.438 65 Q N 1.941 121.837 119.800 0.160 0.000 2.271 65 Q HA 0.612 5.104 4.340 0.254 0.000 0.268 65 Q C -1.036 175.074 176.000 0.184 0.000 1.021 65 Q CA -0.403 55.505 55.803 0.176 0.000 0.802 65 Q CB 2.066 30.912 28.738 0.181 0.000 1.282 65 Q HN 0.736 nan 8.270 nan 0.000 0.431 66 A N 2.899 125.810 122.820 0.153 0.000 2.409 66 A HA 0.381 4.853 4.320 0.254 0.000 0.262 66 A C 0.411 178.054 177.584 0.098 0.000 1.113 66 A CA -0.120 51.989 52.037 0.119 0.000 0.790 66 A CB 0.623 19.664 19.000 0.068 0.000 1.046 66 A HN 0.881 nan 8.150 nan 0.000 0.496 67 E N 0.904 121.146 120.200 0.071 0.000 2.307 67 E HA 0.113 4.615 4.350 0.254 0.000 0.195 67 E C 0.413 176.958 176.600 -0.092 0.000 0.975 67 E CA 1.228 57.613 56.400 -0.025 0.000 0.878 67 E CB 0.226 29.809 29.700 -0.195 0.000 0.845 67 E HN 0.876 nan 8.360 nan 0.000 0.488 68 E N -1.977 118.182 120.200 -0.068 0.000 2.432 68 E HA 0.228 4.730 4.350 0.254 0.000 0.279 68 E C -0.980 175.609 176.600 -0.017 0.000 1.099 68 E CA -1.009 55.355 56.400 -0.061 0.000 0.859 68 E CB 0.348 29.984 29.700 -0.106 0.000 1.402 68 E HN -0.068 nan 8.360 nan 0.000 0.451 69 R N 0.109 120.607 120.500 -0.003 0.000 2.494 69 R HA 0.151 4.643 4.340 0.254 0.000 0.291 69 R C 1.091 177.433 176.300 0.071 0.000 0.953 69 R CA 2.169 58.283 56.100 0.024 0.000 1.098 69 R CB -0.438 29.875 30.300 0.020 0.000 0.911 69 R HN 0.943 nan 8.270 nan 0.000 0.407 70 G N 2.301 111.153 108.800 0.087 0.000 2.196 70 G HA2 -0.291 3.821 3.960 0.254 0.000 0.268 70 G HA3 -0.291 3.821 3.960 0.254 0.000 0.268 70 G C -0.137 174.877 174.900 0.190 0.000 0.975 70 G CA 0.458 45.650 45.100 0.153 0.000 0.648 70 G HN 0.517 nan 8.290 nan 0.000 0.538 71 V N 0.733 120.705 119.914 0.096 0.000 2.495 71 V HA 0.785 5.058 4.120 0.254 0.000 0.298 71 V C 0.540 176.706 176.094 0.119 0.000 1.031 71 V CA -0.196 62.118 62.300 0.022 0.000 0.871 71 V CB 1.718 33.427 31.823 -0.190 0.000 0.988 71 V HN 1.150 nan 8.190 nan 0.000 0.432 72 V N 1.801 121.852 119.914 0.228 0.000 3.160 72 V HA 0.986 5.258 4.120 0.254 0.000 0.310 72 V C -0.350 175.946 176.094 0.337 0.000 1.181 72 V CA -0.553 61.921 62.300 0.290 0.000 1.047 72 V CB 2.306 34.299 31.823 0.284 0.000 1.068 72 V HN 0.952 nan 8.190 nan 0.000 0.441 73 S N 0.941 116.797 115.700 0.260 0.000 2.568 73 S HA 0.849 5.471 4.470 0.254 0.000 0.302 73 S C -0.796 173.906 174.600 0.169 0.000 1.082 73 S CA -0.755 57.533 58.200 0.146 0.000 1.009 73 S CB 1.525 64.759 63.200 0.058 0.000 1.069 73 S HN 0.899 nan 8.310 nan 0.000 0.500 74 I N 1.582 122.239 120.570 0.145 0.000 2.448 74 I HA 0.424 4.746 4.170 0.254 0.000 0.281 74 I C -0.349 175.739 176.117 -0.049 0.000 1.027 74 I CA -0.421 60.877 61.300 -0.003 0.000 1.111 74 I CB 1.698 39.609 38.000 -0.149 0.000 1.236 74 I HN 0.653 nan 8.210 nan 0.000 0.452 75 K N 4.947 125.264 120.400 -0.139 0.000 2.235 75 K HA 0.563 5.035 4.320 0.254 0.000 0.266 75 K C 0.174 176.633 176.600 -0.235 0.000 0.980 75 K CA -0.526 55.553 56.287 -0.347 0.000 0.849 75 K CB 1.579 33.728 32.500 -0.586 0.000 1.098 75 K HN 0.745 nan 8.250 nan 0.000 0.445 76 G N 3.026 111.697 108.800 -0.215 0.000 2.367 76 G HA2 0.102 4.214 3.960 0.254 0.000 0.280 76 G HA3 0.102 4.214 3.960 0.254 0.000 0.280 76 G C 0.991 175.814 174.900 -0.128 0.000 1.175 76 G CA -0.604 44.416 45.100 -0.133 0.000 1.001 76 G HN 0.527 nan 8.290 nan 0.000 0.437 77 V N 3.244 123.104 119.914 -0.089 0.000 2.231 77 V HA -0.246 4.026 4.120 0.254 0.000 0.248 77 V C 2.998 179.070 176.094 -0.038 0.000 1.054 77 V CA 2.585 64.842 62.300 -0.072 0.000 1.015 77 V CB -0.790 31.005 31.823 -0.047 0.000 0.638 77 V HN 0.675 nan 8.190 nan 0.000 0.444 78 S N -0.219 115.491 115.700 0.018 0.000 2.354 78 S HA -0.200 4.422 4.470 0.254 0.000 0.219 78 S C 2.151 176.779 174.600 0.046 0.000 1.035 78 S CA 1.571 59.820 58.200 0.081 0.000 1.037 78 S CB -0.671 62.680 63.200 0.253 0.000 0.956 78 S HN 0.667 nan 8.310 nan 0.000 0.428 79 A N 1.267 124.094 122.820 0.011 0.000 2.139 79 A HA -0.136 4.336 4.320 0.254 0.000 0.221 79 A C 1.067 178.612 177.584 -0.065 0.000 1.159 79 A CA 1.574 53.569 52.037 -0.070 0.000 0.662 79 A CB -0.966 17.963 19.000 -0.119 0.000 0.796 79 A HN 0.695 nan 8.150 nan 0.000 0.463 80 N N -1.634 117.015 118.700 -0.084 0.000 2.710 80 N HA -0.193 4.699 4.740 0.254 0.000 0.249 80 N C -0.275 175.151 175.510 -0.139 0.000 1.059 80 N CA 1.311 54.292 53.050 -0.115 0.000 0.720 80 N CB -0.967 37.489 38.487 -0.051 0.000 0.983 80 N HN 0.731 nan 8.380 nan 0.000 0.544 81 R N -0.331 120.059 120.500 -0.184 0.000 2.854 81 R HA 0.479 4.972 4.340 0.254 0.000 0.271 81 R C -1.056 175.101 176.300 -0.238 0.000 0.994 81 R CA -0.717 55.315 56.100 -0.113 0.000 0.945 81 R CB 0.960 31.240 30.300 -0.034 0.000 1.194 81 R HN 0.070 nan 8.270 nan 0.000 0.476 82 Y N 0.924 121.193 120.300 -0.051 0.000 2.342 82 Y HA 0.296 4.998 4.550 0.253 0.000 0.334 82 Y C 0.131 176.004 175.900 -0.045 0.000 1.067 82 Y CA -0.965 57.097 58.100 -0.064 0.000 1.128 82 Y CB 1.068 39.462 38.460 -0.111 0.000 1.200 82 Y HN 0.348 nan 8.280 nan 0.000 0.464 83 L N 3.267 124.555 121.223 0.108 0.000 2.485 83 L HA 0.513 5.006 4.340 0.254 0.000 0.275 83 L C -0.208 176.805 176.870 0.238 0.000 1.207 83 L CA 0.379 55.274 54.840 0.090 0.000 0.855 83 L CB -0.155 41.887 42.059 -0.027 0.000 1.114 83 L HN 0.752 nan 8.230 nan 0.000 0.485 84 A N 6.419 129.359 122.820 0.201 0.000 2.574 84 A HA 0.647 5.119 4.320 0.254 0.000 0.297 84 A C -1.121 176.595 177.584 0.220 0.000 1.062 84 A CA -0.650 51.520 52.037 0.221 0.000 0.686 84 A CB 1.340 20.381 19.000 0.069 0.000 1.285 84 A HN 0.757 nan 8.150 nan 0.000 0.403 85 M N 2.214 121.991 119.600 0.296 0.000 2.125 85 M HA 0.558 5.191 4.480 0.254 0.000 0.321 85 M C 0.164 176.660 176.300 0.326 0.000 0.983 85 M CA -0.442 55.038 55.300 0.299 0.000 0.934 85 M CB 0.933 33.818 32.600 0.475 0.000 1.542 85 M HN 0.988 nan 8.290 nan 0.000 0.424 86 K N 2.300 122.811 120.400 0.185 0.000 2.120 86 K HA 0.497 4.970 4.320 0.254 0.000 0.245 86 K C 0.962 177.561 176.600 -0.001 0.000 1.024 86 K CA 0.613 56.994 56.287 0.156 0.000 0.906 86 K CB -0.497 32.051 32.500 0.080 0.000 1.051 86 K HN 0.878 nan 8.250 nan 0.000 0.491 87 E N 0.957 121.129 120.200 -0.048 0.000 2.136 87 E HA -0.298 4.204 4.350 0.254 0.000 0.202 87 E C 1.524 178.066 176.600 -0.096 0.000 1.019 87 E CA 2.372 58.600 56.400 -0.287 0.000 0.819 87 E CB -0.990 28.708 29.700 -0.003 0.000 0.739 87 E HN 0.878 nan 8.360 nan 0.000 0.458 88 D N -2.308 118.109 120.400 0.029 0.000 2.347 88 D HA 0.247 5.039 4.640 0.254 0.000 0.215 88 D C 1.557 177.824 176.300 -0.055 0.000 0.976 88 D CA 1.276 55.310 54.000 0.057 0.000 0.884 88 D CB -0.025 40.788 40.800 0.021 0.000 0.915 88 D HN 1.087 nan 8.370 nan 0.000 0.526 89 G N -1.179 107.630 108.800 0.015 0.000 2.184 89 G HA2 -0.171 3.941 3.960 0.254 0.000 0.206 89 G HA3 -0.171 3.941 3.960 0.254 0.000 0.206 89 G C 0.671 175.541 174.900 -0.049 0.000 0.995 89 G CA 0.188 45.169 45.100 -0.198 0.000 0.651 89 G HN 0.752 nan 8.290 nan 0.000 0.511 90 R N 0.102 120.604 120.500 0.003 0.000 2.594 90 R HA 0.788 5.280 4.340 0.254 0.000 0.272 90 R C 0.205 176.364 176.300 -0.235 0.000 1.074 90 R CA 0.476 56.570 56.100 -0.011 0.000 1.105 90 R CB 0.215 30.555 30.300 0.067 0.000 1.008 90 R HN 0.693 nan 8.270 nan 0.000 0.472 91 L N 2.526 123.273 121.223 -0.794 0.000 2.307 91 L HA 0.768 5.260 4.340 0.254 0.000 0.284 91 L C -0.597 176.006 176.870 -0.445 0.000 1.023 91 L CA -0.915 53.557 54.840 -0.612 0.000 0.810 91 L CB 1.430 43.027 42.059 -0.770 0.000 1.231 91 L HN 0.862 nan 8.230 nan 0.000 0.423 92 L N 1.746 122.863 121.223 -0.175 0.000 2.630 92 L HA 0.990 5.482 4.340 0.254 0.000 0.258 92 L C -1.024 175.832 176.870 -0.024 0.000 1.072 92 L CA -0.740 54.052 54.840 -0.079 0.000 0.885 92 L CB 1.926 43.964 42.059 -0.035 0.000 1.502 92 L HN 0.443 nan 8.230 nan 0.000 0.406 93 A N 0.700 123.518 122.820 -0.004 0.000 2.291 93 A HA 0.806 5.278 4.320 0.254 0.000 0.311 93 A C -0.243 177.361 177.584 0.033 0.000 1.224 93 A CA 0.031 52.077 52.037 0.014 0.000 0.821 93 A CB 0.696 19.689 19.000 -0.012 0.000 1.172 93 A HN 1.036 nan 8.150 nan 0.000 0.494 94 S N 1.810 117.548 115.700 0.063 0.000 2.578 94 S HA 0.619 5.241 4.470 0.254 0.000 0.283 94 S C 1.067 175.739 174.600 0.120 0.000 1.195 94 S CA 0.088 58.327 58.200 0.065 0.000 1.050 94 S CB 1.594 64.817 63.200 0.038 0.000 1.012 94 S HN 1.151 nan 8.310 nan 0.000 0.511 95 K N 1.264 121.716 120.400 0.086 0.000 2.211 95 K HA 0.169 4.641 4.320 0.254 0.000 0.203 95 K C 1.174 177.865 176.600 0.152 0.000 1.050 95 K CA 1.430 57.783 56.287 0.110 0.000 0.945 95 K CB -0.663 31.872 32.500 0.059 0.000 0.732 95 K HN 0.762 nan 8.250 nan 0.000 0.451 96 S N 0.208 115.950 115.700 0.070 0.000 2.473 96 S HA 0.503 5.125 4.470 0.254 0.000 0.307 96 S C -0.406 174.105 174.600 -0.148 0.000 1.094 96 S CA -0.618 57.572 58.200 -0.017 0.000 1.070 96 S CB 1.424 64.612 63.200 -0.021 0.000 1.019 96 S HN 0.226 nan 8.310 nan 0.000 0.480 97 V N 5.495 125.180 119.914 -0.381 0.000 2.540 97 V HA 0.290 4.562 4.120 0.254 0.000 0.297 97 V C 1.111 177.045 176.094 -0.266 0.000 1.024 97 V CA 0.664 62.638 62.300 -0.542 0.000 1.105 97 V CB 0.279 31.673 31.823 -0.715 0.000 0.938 97 V HN 1.037 nan 8.190 nan 0.000 0.482 98 T N 0.774 115.181 114.554 -0.245 0.000 2.773 98 T HA 0.332 4.834 4.350 0.254 0.000 0.278 98 T C 0.636 175.292 174.700 -0.074 0.000 1.011 98 T CA -0.116 61.915 62.100 -0.116 0.000 1.014 98 T CB 1.693 70.510 68.868 -0.085 0.000 1.293 98 T HN 0.628 nan 8.240 nan 0.000 0.554 99 D N -0.782 119.611 120.400 -0.011 0.000 2.363 99 D HA 0.007 4.799 4.640 0.254 0.000 0.226 99 D C 0.803 177.060 176.300 -0.072 0.000 1.020 99 D CA 0.270 54.304 54.000 0.057 0.000 0.892 99 D CB -0.121 40.664 40.800 -0.025 0.000 0.900 99 D HN 0.797 nan 8.370 nan 0.000 0.531 100 E N -0.720 119.386 120.200 -0.156 0.000 2.465 100 E HA 0.132 4.635 4.350 0.254 0.000 0.195 100 E C 0.349 176.742 176.600 -0.346 0.000 1.028 100 E CA -0.196 56.089 56.400 -0.191 0.000 0.899 100 E CB 0.411 30.103 29.700 -0.013 0.000 1.032 100 E HN 0.245 nan 8.360 nan 0.000 0.468 101 C N 0.794 119.759 119.300 -0.558 0.000 2.778 101 C HA 0.316 4.928 4.460 0.254 0.000 0.294 101 C C -0.102 174.158 174.990 -1.216 0.000 1.331 101 C CA -0.515 58.060 59.018 -0.738 0.000 1.741 101 C CB -1.321 26.010 27.740 -0.681 0.000 2.106 101 C HN 0.143 nan 8.230 nan 0.000 0.603 102 F N 0.555 119.999 119.950 -0.843 0.000 2.482 102 F HA 0.673 5.351 4.527 0.251 0.000 0.331 102 F C -0.262 174.899 175.800 -1.065 0.000 1.115 102 F CA -1.072 56.488 58.000 -0.733 0.000 0.955 102 F CB 0.802 39.522 39.000 -0.466 0.000 1.136 102 F HN -0.032 nan 8.300 nan 0.000 0.452 103 F N 1.921 121.911 119.950 0.065 0.000 2.565 103 F HA 0.501 5.186 4.527 0.264 0.000 0.313 103 F C -0.729 175.098 175.800 0.044 0.000 1.091 103 F CA -1.317 56.718 58.000 0.059 0.000 0.915 103 F CB 1.283 40.410 39.000 0.211 0.000 1.208 103 F HN 0.177 nan 8.300 nan 0.000 0.453 104 F N 1.475 121.589 119.950 0.274 0.000 2.506 104 F HA 0.185 4.861 4.527 0.248 0.000 0.371 104 F C 0.626 176.511 175.800 0.143 0.000 1.078 104 F CA -0.166 57.931 58.000 0.162 0.000 1.195 104 F CB 0.565 39.613 39.000 0.080 0.000 1.099 104 F HN 0.463 nan 8.300 nan 0.000 0.548 105 E N 4.125 124.489 120.200 0.272 0.000 2.174 105 E HA 0.417 4.919 4.350 0.254 0.000 0.282 105 E C -0.779 175.835 176.600 0.023 0.000 0.992 105 E CA -0.921 55.491 56.400 0.020 0.000 0.803 105 E CB 0.851 30.647 29.700 0.160 0.000 1.090 105 E HN 0.542 nan 8.360 nan 0.000 0.396 106 R N 4.037 124.492 120.500 -0.075 0.000 2.575 106 R HA 0.316 4.808 4.340 0.254 0.000 0.293 106 R C -1.889 174.409 176.300 -0.004 0.000 0.983 106 R CA -0.816 55.289 56.100 0.008 0.000 0.887 106 R CB 1.114 31.449 30.300 0.059 0.000 1.184 106 R HN 0.485 nan 8.270 nan 0.000 0.445 107 L N 4.278 125.518 121.223 0.029 0.000 2.270 107 L HA 0.429 4.921 4.340 0.254 0.000 0.286 107 L C -0.484 176.417 176.870 0.053 0.000 1.059 107 L CA 0.004 54.871 54.840 0.046 0.000 0.839 107 L CB 0.528 42.615 42.059 0.046 0.000 1.221 107 L HN 0.634 nan 8.230 nan 0.000 0.431 108 E N 2.001 122.245 120.200 0.072 0.000 2.410 108 E HA 0.029 4.531 4.350 0.254 0.000 0.255 108 E C 1.238 177.876 176.600 0.065 0.000 1.194 108 E CA 0.646 57.088 56.400 0.070 0.000 0.955 108 E CB 0.575 30.326 29.700 0.086 0.000 0.988 108 E HN 0.721 nan 8.360 nan 0.000 0.461 109 S N 0.925 116.656 115.700 0.052 0.000 2.442 109 S HA -0.202 4.420 4.470 0.254 0.000 0.236 109 S C 1.007 175.640 174.600 0.055 0.000 1.007 109 S CA 1.287 59.513 58.200 0.043 0.000 0.965 109 S CB -0.310 62.909 63.200 0.032 0.000 0.773 109 S HN 0.532 nan 8.310 nan 0.000 0.504 110 N N 1.427 120.181 118.700 0.091 0.000 2.398 110 N HA 0.058 4.950 4.740 0.254 0.000 0.188 110 N C -0.079 175.506 175.510 0.126 0.000 1.122 110 N CA 0.281 53.412 53.050 0.135 0.000 0.866 110 N CB -0.849 37.759 38.487 0.203 0.000 0.970 110 N HN 0.300 nan 8.380 nan 0.000 0.462 111 N N -1.392 117.347 118.700 0.065 0.000 2.829 111 N HA -0.197 4.695 4.740 0.254 0.000 0.250 111 N C -1.411 174.029 175.510 -0.116 0.000 1.090 111 N CA 0.660 53.690 53.050 -0.034 0.000 0.781 111 N CB -1.712 36.712 38.487 -0.105 0.000 1.124 111 N HN 0.469 nan 8.380 nan 0.000 0.559 112 Y N 0.142 120.473 120.300 0.052 0.000 2.587 112 Y HA 0.540 5.237 4.550 0.246 0.000 0.337 112 Y C 0.865 176.816 175.900 0.085 0.000 1.065 112 Y CA -0.792 57.358 58.100 0.083 0.000 1.126 112 Y CB 1.082 39.582 38.460 0.067 0.000 1.279 112 Y HN -0.123 nan 8.280 nan 0.000 0.489 113 N N -0.088 118.801 118.700 0.315 0.000 2.430 113 N HA 0.509 5.401 4.740 0.254 0.000 0.298 113 N C -0.956 174.633 175.510 0.132 0.000 1.130 113 N CA -0.615 52.521 53.050 0.144 0.000 0.894 113 N CB 1.657 40.216 38.487 0.120 0.000 1.209 113 N HN 0.621 nan 8.380 nan 0.000 0.503 114 T N -1.944 112.554 114.554 -0.093 0.000 2.893 114 T HA 0.598 5.100 4.350 0.254 0.000 0.291 114 T C -1.300 173.237 174.700 -0.272 0.000 1.028 114 T CA -0.608 61.527 62.100 0.059 0.000 0.995 114 T CB 0.748 69.738 68.868 0.204 0.000 1.051 114 T HN 0.289 nan 8.240 nan 0.000 0.470 115 Y N 0.660 121.174 120.300 0.357 0.000 2.447 115 Y HA 0.534 5.197 4.550 0.188 0.000 0.325 115 Y C 0.503 176.579 175.900 0.295 0.000 0.976 115 Y CA -0.971 57.268 58.100 0.232 0.000 1.280 115 Y CB 1.478 39.879 38.460 -0.098 0.000 1.104 115 Y HN 0.624 nan 8.280 nan 0.000 0.486 116 R N 1.957 122.665 120.500 0.347 0.000 2.265 116 R HA 0.411 4.903 4.340 0.254 0.000 0.319 116 R C 0.130 176.659 176.300 0.382 0.000 1.006 116 R CA -0.409 55.746 56.100 0.091 0.000 0.880 116 R CB 0.962 31.152 30.300 -0.184 0.000 1.077 116 R HN 0.640 nan 8.270 nan 0.000 0.454 117 S N 2.683 118.621 115.700 0.397 0.000 2.563 117 S HA -0.053 4.569 4.470 0.254 0.000 0.294 117 S C 1.193 175.841 174.600 0.081 0.000 1.279 117 S CA 0.088 58.470 58.200 0.304 0.000 1.069 117 S CB 0.685 64.089 63.200 0.339 0.000 0.828 117 S HN 0.800 nan 8.310 nan 0.000 0.497 118 R N 3.033 123.420 120.500 -0.187 0.000 2.153 118 R HA 0.028 4.520 4.340 0.254 0.000 0.218 118 R C 2.009 178.188 176.300 -0.201 0.000 1.072 118 R CA 1.196 57.130 56.100 -0.276 0.000 0.990 118 R CB -0.120 29.828 30.300 -0.587 0.000 0.889 118 R HN 0.663 nan 8.270 nan 0.000 0.452 119 K N -0.421 119.778 120.400 -0.335 0.000 2.005 119 K HA -0.069 4.403 4.320 0.254 0.000 0.206 119 K C -0.216 175.998 176.600 -0.643 0.000 1.044 119 K CA 1.142 57.091 56.287 -0.563 0.000 0.942 119 K CB 0.080 32.064 32.500 -0.860 0.000 0.727 119 K HN 0.059 nan 8.250 nan 0.000 0.439 120 Y N 1.696 121.900 120.300 -0.160 0.000 2.880 120 Y HA 0.151 4.852 4.550 0.251 0.000 0.329 120 Y C 0.794 176.539 175.900 -0.259 0.000 1.156 120 Y CA -0.398 57.486 58.100 -0.360 0.000 1.348 120 Y CB 0.098 38.229 38.460 -0.547 0.000 1.280 120 Y HN 0.176 nan 8.280 nan 0.000 0.516 121 T N -3.137 111.360 114.554 -0.095 0.000 3.093 121 T HA -0.196 4.307 4.350 0.254 0.000 0.270 121 T C 1.350 176.023 174.700 -0.045 0.000 1.170 121 T CA 1.522 63.611 62.100 -0.019 0.000 1.072 121 T CB -0.222 68.640 68.868 -0.010 0.000 0.863 121 T HN 0.531 nan 8.240 nan 0.000 0.562 122 S N -2.258 113.399 115.700 -0.071 0.000 2.603 122 S HA 0.311 4.933 4.470 0.254 0.000 0.232 122 S C -0.263 174.551 174.600 0.357 0.000 1.016 122 S CA -1.068 57.187 58.200 0.092 0.000 0.976 122 S CB -0.029 63.258 63.200 0.145 0.000 0.921 122 S HN 0.476 nan 8.310 nan 0.000 0.516 123 W N 1.762 123.080 121.300 0.030 0.000 2.469 123 W HA 0.641 5.451 4.660 0.250 0.000 0.320 123 W C -0.680 175.836 176.519 -0.005 0.000 1.086 123 W CA -2.081 55.319 57.345 0.092 0.000 1.211 123 W CB -0.067 29.486 29.460 0.155 0.000 1.298 123 W HN 0.069 nan 8.180 nan 0.000 0.525 124 Y N 0.430 120.964 120.300 0.391 0.000 2.487 124 Y HA 0.436 5.134 4.550 0.247 0.000 0.337 124 Y C 0.413 176.462 175.900 0.250 0.000 1.076 124 Y CA -1.172 57.113 58.100 0.309 0.000 1.115 124 Y CB 1.128 39.736 38.460 0.247 0.000 1.235 124 Y HN -0.062 nan 8.280 nan 0.000 0.468 125 V N 2.848 122.974 119.914 0.353 0.000 2.572 125 V HA 0.617 4.890 4.120 0.254 0.000 0.291 125 V C 0.152 176.482 176.094 0.393 0.000 1.039 125 V CA 0.073 62.471 62.300 0.164 0.000 1.055 125 V CB 0.209 31.918 31.823 -0.189 0.000 0.969 125 V HN 0.874 nan 8.190 nan 0.000 0.482 126 A N 5.373 128.407 122.820 0.356 0.000 2.586 126 A HA 0.881 5.353 4.320 0.254 0.000 0.290 126 A C -1.594 176.159 177.584 0.281 0.000 1.086 126 A CA -0.636 51.630 52.037 0.382 0.000 0.665 126 A CB 1.449 20.584 19.000 0.226 0.000 1.279 126 A HN 0.636 nan 8.150 nan 0.000 0.423 127 L N 0.483 121.790 121.223 0.139 0.000 2.408 127 L HA 0.687 5.179 4.340 0.254 0.000 0.268 127 L C 0.581 177.430 176.870 -0.035 0.000 0.986 127 L CA -0.915 53.956 54.840 0.052 0.000 0.820 127 L CB 1.770 43.848 42.059 0.031 0.000 1.303 127 L HN 1.055 nan 8.230 nan 0.000 0.411 128 K N 0.516 120.867 120.400 -0.082 0.000 2.219 128 K HA 0.520 4.992 4.320 0.254 0.000 0.258 128 K C 1.066 177.623 176.600 -0.073 0.000 1.008 128 K CA 0.471 56.703 56.287 -0.091 0.000 0.928 128 K CB 0.136 32.559 32.500 -0.129 0.000 0.983 128 K HN 0.775 nan 8.250 nan 0.000 0.484 129 R N 0.552 121.045 120.500 -0.012 0.000 2.293 129 R HA -0.095 4.398 4.340 0.254 0.000 0.219 129 R C 2.379 178.775 176.300 0.160 0.000 1.091 129 R CA 2.376 58.535 56.100 0.098 0.000 1.004 129 R CB -1.438 28.888 30.300 0.043 0.000 0.865 129 R HN 1.065 nan 8.270 nan 0.000 0.469 130 T N -5.033 109.502 114.554 -0.033 0.000 3.043 130 T HA 0.321 4.823 4.350 0.254 0.000 0.263 130 T C 1.826 176.306 174.700 -0.366 0.000 1.094 130 T CA 1.236 63.286 62.100 -0.084 0.000 1.127 130 T CB 0.351 69.150 68.868 -0.115 0.000 0.905 130 T HN 1.344 nan 8.240 nan 0.000 0.490 131 G N 0.132 108.424 108.800 -0.847 0.000 2.211 131 G HA2 -0.145 3.967 3.960 0.254 0.000 0.201 131 G HA3 -0.145 3.967 3.960 0.254 0.000 0.201 131 G C -0.104 174.419 174.900 -0.628 0.000 0.997 131 G CA -0.325 43.863 45.100 -1.520 0.000 0.652 131 G HN 0.576 nan 8.290 nan 0.000 0.500 132 Q N 0.105 119.673 119.800 -0.386 0.000 2.214 132 Q HA 0.564 5.056 4.340 0.254 0.000 0.251 132 Q C 0.533 176.414 176.000 -0.198 0.000 0.936 132 Q CA -0.800 54.849 55.803 -0.257 0.000 0.894 132 Q CB 0.947 29.513 28.738 -0.286 0.000 1.252 132 Q HN 0.642 nan 8.270 nan 0.000 0.448 133 Y N -1.456 118.794 120.300 -0.083 0.000 2.335 133 Y HA 0.473 5.174 4.550 0.251 0.000 0.348 133 Y C 0.054 175.927 175.900 -0.046 0.000 1.280 133 Y CA -0.709 57.366 58.100 -0.041 0.000 1.504 133 Y CB 0.028 38.482 38.460 -0.010 0.000 1.366 133 Y HN 0.421 nan 8.280 nan 0.000 0.621 134 K N 3.062 123.590 120.400 0.213 0.000 2.323 134 K HA 0.565 5.038 4.320 0.254 0.000 0.259 134 K C -0.853 175.853 176.600 0.177 0.000 0.947 134 K CA -0.888 55.447 56.287 0.079 0.000 0.819 134 K CB 0.610 33.128 32.500 0.030 0.000 1.109 134 K HN 0.867 nan 8.250 nan 0.000 0.429 135 L N 2.442 123.710 121.223 0.074 0.000 2.615 135 L HA 0.004 4.496 4.340 0.254 0.000 0.284 135 L C 2.109 178.863 176.870 -0.193 0.000 1.237 135 L CA 0.452 55.278 54.840 -0.023 0.000 0.905 135 L CB 0.381 42.355 42.059 -0.142 0.000 1.149 135 L HN 1.049 nan 8.230 nan 0.000 0.499 136 G N 1.534 110.164 108.800 -0.284 0.000 2.469 136 G HA2 -0.310 3.802 3.960 0.254 0.000 0.220 136 G HA3 -0.310 3.802 3.960 0.254 0.000 0.220 136 G C 1.605 175.856 174.900 -1.082 0.000 1.136 136 G CA 0.955 45.843 45.100 -0.353 0.000 0.759 136 G HN 0.782 nan 8.290 nan 0.000 0.562 137 S N 0.110 114.772 115.700 -1.730 0.000 2.442 137 S HA -0.020 4.602 4.470 0.254 0.000 0.236 137 S C 1.759 176.088 174.600 -0.452 0.000 1.007 137 S CA 1.356 58.747 58.200 -1.348 0.000 0.965 137 S CB -0.093 62.553 63.200 -0.925 0.000 0.773 137 S HN 0.472 nan 8.310 nan 0.000 0.504 138 K N 1.859 122.065 120.400 -0.324 0.000 2.397 138 K HA 0.142 4.614 4.320 0.254 0.000 0.202 138 K C 0.313 176.886 176.600 -0.045 0.000 1.022 138 K CA 0.230 56.439 56.287 -0.130 0.000 1.141 138 K CB 0.676 33.110 32.500 -0.110 0.000 0.857 138 K HN 0.620 nan 8.250 nan 0.000 0.514 139 T N -2.043 112.510 114.554 -0.002 0.000 2.952 139 T HA 0.722 5.224 4.350 0.254 0.000 0.286 139 T C 0.310 175.120 174.700 0.184 0.000 1.024 139 T CA -0.860 61.305 62.100 0.108 0.000 1.029 139 T CB 2.189 71.190 68.868 0.221 0.000 1.094 139 T HN 0.093 nan 8.240 nan 0.000 0.515 140 G N 0.649 109.518 108.800 0.114 0.000 2.704 140 G HA2 0.584 4.696 3.960 0.254 0.000 0.293 140 G HA3 0.584 4.696 3.960 0.254 0.000 0.293 140 G C -2.293 172.537 174.900 -0.116 0.000 1.421 140 G CA -1.459 43.699 45.100 0.097 0.000 0.870 140 G HN 0.451 nan 8.290 nan 0.000 0.492 141 P HA -0.130 nan 4.420 nan 0.000 0.216 141 P C 1.728 178.922 177.300 -0.177 0.000 1.150 141 P CA 1.892 64.852 63.100 -0.235 0.000 0.843 141 P CB 0.144 31.830 31.700 -0.023 0.000 0.787 142 G N -0.851 107.892 108.800 -0.095 0.000 2.572 142 G HA2 -0.099 4.013 3.960 0.254 0.000 0.216 142 G HA3 -0.099 4.013 3.960 0.254 0.000 0.216 142 G C 0.941 175.782 174.900 -0.100 0.000 1.133 142 G CA -0.082 44.970 45.100 -0.079 0.000 0.791 142 G HN 0.347 nan 8.290 nan 0.000 0.538 143 Q N -0.528 119.203 119.800 -0.115 0.000 2.540 143 Q HA 0.147 4.640 4.340 0.254 0.000 0.256 143 Q C 1.056 176.966 176.000 -0.150 0.000 1.084 143 Q CA 0.276 56.011 55.803 -0.112 0.000 0.956 143 Q CB 0.710 29.392 28.738 -0.092 0.000 1.303 143 Q HN 0.293 nan 8.270 nan 0.000 0.509 144 K N 0.157 120.469 120.400 -0.147 0.000 2.354 144 K HA 0.134 4.606 4.320 0.254 0.000 0.194 144 K C 1.278 177.745 176.600 -0.222 0.000 1.038 144 K CA 0.648 56.815 56.287 -0.199 0.000 1.052 144 K CB 0.273 32.670 32.500 -0.173 0.000 0.861 144 K HN 0.616 nan 8.250 nan 0.000 0.535 145 A N 1.491 124.215 122.820 -0.159 0.000 2.067 145 A HA 0.021 4.494 4.320 0.254 0.000 0.217 145 A C 1.827 179.322 177.584 -0.148 0.000 1.156 145 A CA 0.678 52.628 52.037 -0.144 0.000 0.683 145 A CB -0.519 18.444 19.000 -0.062 0.000 0.808 145 A HN 0.525 nan 8.150 nan 0.000 0.455 146 I N -3.110 117.397 120.570 -0.105 0.000 3.793 146 I HA 0.312 4.634 4.170 0.254 0.000 0.315 146 I C -0.318 175.816 176.117 0.029 0.000 1.275 146 I CA -0.130 61.201 61.300 0.052 0.000 1.214 146 I CB -0.015 37.960 38.000 -0.042 0.000 1.018 146 I HN -0.049 nan 8.210 nan 0.000 0.439 147 L N 2.225 123.295 121.223 -0.255 0.000 2.260 147 L HA 0.454 4.946 4.340 0.254 0.000 0.289 147 L C -1.071 175.610 176.870 -0.316 0.000 1.057 147 L CA -0.164 54.544 54.840 -0.220 0.000 0.811 147 L CB 0.566 42.332 42.059 -0.488 0.000 1.184 147 L HN 0.042 nan 8.230 nan 0.000 0.429 148 F N 3.623 123.728 119.950 0.258 0.000 2.532 148 F HA 0.493 5.136 4.527 0.194 0.000 0.321 148 F C -0.255 175.813 175.800 0.447 0.000 1.089 148 F CA -0.782 57.428 58.000 0.350 0.000 0.926 148 F CB 2.020 41.238 39.000 0.363 0.000 1.168 148 F HN 0.191 nan 8.300 nan 0.000 0.459 149 L N 6.374 127.957 121.223 0.600 0.000 2.319 149 L HA 0.611 5.103 4.340 0.254 0.000 0.281 149 L C -2.507 174.575 176.870 0.352 0.000 1.005 149 L CA -2.426 52.638 54.840 0.373 0.000 0.828 149 L CB 1.188 43.388 42.059 0.235 0.000 1.227 149 L HN 0.213 nan 8.230 nan 0.000 0.415 150 P HA 0.245 nan 4.420 nan 0.000 0.276 150 P C -1.129 176.285 177.300 0.191 0.000 1.230 150 P CA -0.089 63.162 63.100 0.252 0.000 0.776 150 P CB 0.990 32.823 31.700 0.222 0.000 0.888 151 M N 0.890 120.611 119.600 0.201 0.000 2.658 151 M HA 0.303 4.936 4.480 0.254 0.000 0.295 151 M C 0.546 176.911 176.300 0.109 0.000 1.248 151 M CA -0.930 54.462 55.300 0.153 0.000 0.843 151 M CB 2.385 35.110 32.600 0.208 0.000 1.749 151 M HN 0.252 nan 8.290 nan 0.000 0.464 152 S N 0.831 116.574 115.700 0.071 0.000 2.584 152 S HA 0.427 5.049 4.470 0.254 0.000 0.270 152 S C 0.427 175.035 174.600 0.013 0.000 1.346 152 S CA -0.157 58.069 58.200 0.042 0.000 1.018 152 S CB 0.896 64.115 63.200 0.031 0.000 0.899 152 S HN 0.745 nan 8.310 nan 0.000 0.542 153 A N 2.815 125.633 122.820 -0.003 0.000 3.105 153 A HA 0.604 5.076 4.320 0.254 0.000 0.272 153 A C 0.873 178.432 177.584 -0.042 0.000 1.466 153 A CA 0.511 52.526 52.037 -0.036 0.000 1.101 153 A CB -1.954 17.027 19.000 -0.032 0.000 1.065 153 A HN 1.950 nan 8.150 nan 0.000 0.643 154 K N 0.000 120.379 120.400 -0.036 0.000 2.780 154 K HA 0.000 4.472 4.320 0.254 0.000 0.191 154 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 154 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543