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 1tw4_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFSGTWQVYA QENYEEFLKA LALPEDLIKM ARDIKPIVEI QQKGDDFVVT DATA SEQUENCE SKTPRQTVTN SFTLGKEADI TTMDGKKLKC TVHLANGKLV TKSEKFSHEQ DATA SEQUENCE EVKGNEMVET ITFGGVTLIR RSKRV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.457 177.584 -0.212 0.000 1.274 1 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 F N 1.155 121.231 119.950 0.209 0.000 2.727 2 F HA 0.213 4.846 4.527 0.178 0.000 0.302 2 F C 1.398 177.449 175.800 0.417 0.000 1.097 2 F CA 0.435 58.606 58.000 0.284 0.000 1.330 2 F CB 0.431 39.621 39.000 0.316 0.000 1.084 2 F HN 0.356 nan 8.300 nan 0.000 0.578 3 S N 0.766 116.691 115.700 0.376 0.000 2.552 3 S HA 0.447 5.020 4.470 0.173 0.000 0.289 3 S C 0.607 175.368 174.600 0.268 0.000 1.304 3 S CA 0.568 58.929 58.200 0.268 0.000 1.063 3 S CB 0.269 63.523 63.200 0.090 0.000 0.848 3 S HN 0.618 nan 8.310 nan 0.000 0.499 4 G N 1.669 110.549 108.800 0.133 0.000 2.359 4 G HA2 0.244 4.308 3.960 0.173 0.000 0.314 4 G HA3 0.244 4.308 3.960 0.173 0.000 0.314 4 G C -1.192 173.500 174.900 -0.346 0.000 1.364 4 G CA -1.029 43.919 45.100 -0.253 0.000 0.978 4 G HN 0.616 nan 8.290 nan 0.000 0.615 5 T N 0.930 115.177 114.554 -0.512 0.000 2.749 5 T HA 0.571 5.025 4.350 0.173 0.000 0.287 5 T C -0.993 173.433 174.700 -0.456 0.000 0.970 5 T CA 0.161 62.087 62.100 -0.290 0.000 0.980 5 T CB 0.549 69.320 68.868 -0.162 0.000 0.924 5 T HN 0.447 nan 8.240 nan 0.000 0.456 6 W N 2.336 123.672 121.300 0.060 0.000 2.532 6 W HA 0.556 5.322 4.660 0.176 0.000 0.321 6 W C 0.073 176.630 176.519 0.062 0.000 1.037 6 W CA -0.968 56.419 57.345 0.070 0.000 1.220 6 W CB 1.110 30.621 29.460 0.085 0.000 1.361 6 W HN 0.378 nan 8.180 nan 0.000 0.468 7 Q N 2.491 122.456 119.800 0.275 0.000 2.340 7 Q HA 0.452 4.895 4.340 0.173 0.000 0.259 7 Q C -0.853 175.283 176.000 0.227 0.000 0.964 7 Q CA -0.448 55.472 55.803 0.195 0.000 0.900 7 Q CB 1.244 30.063 28.738 0.135 0.000 1.228 7 Q HN 0.413 nan 8.270 nan 0.000 0.449 8 V N 6.620 126.610 119.914 0.127 0.000 2.599 8 V HA -0.012 4.212 4.120 0.173 0.000 0.300 8 V C 0.168 176.305 176.094 0.070 0.000 1.034 8 V CA 0.742 63.058 62.300 0.027 0.000 1.115 8 V CB -0.179 31.608 31.823 -0.061 0.000 0.934 8 V HN 0.968 nan 8.190 nan 0.000 0.485 9 Y N 2.689 122.985 120.300 -0.008 0.000 2.437 9 Y HA 0.813 5.468 4.550 0.175 0.000 0.266 9 Y C 0.260 176.142 175.900 -0.030 0.000 1.077 9 Y CA -0.012 58.080 58.100 -0.014 0.000 1.235 9 Y CB 0.284 38.750 38.460 0.009 0.000 1.303 9 Y HN 0.557 nan 8.280 nan 0.000 0.536 10 A N 1.039 123.568 122.820 -0.485 0.000 2.520 10 A HA 0.768 5.192 4.320 0.173 0.000 0.298 10 A C -1.421 175.985 177.584 -0.297 0.000 1.051 10 A CA -0.687 51.165 52.037 -0.309 0.000 0.690 10 A CB 1.685 20.512 19.000 -0.287 0.000 1.281 10 A HN 0.330 nan 8.150 nan 0.000 0.402 11 Q N 0.524 120.216 119.800 -0.180 0.000 2.416 11 Q HA 0.537 4.981 4.340 0.173 0.000 0.281 11 Q C -1.489 174.476 176.000 -0.059 0.000 1.067 11 Q CA -0.630 55.086 55.803 -0.145 0.000 0.809 11 Q CB 3.045 31.675 28.738 -0.179 0.000 1.418 11 Q HN 0.769 nan 8.270 nan 0.000 0.411 12 E N 1.735 121.913 120.200 -0.036 0.000 2.199 12 E HA 0.285 4.738 4.350 0.173 0.000 0.265 12 E C -0.725 175.900 176.600 0.042 0.000 0.882 12 E CA -0.582 55.820 56.400 0.003 0.000 0.759 12 E CB 1.041 30.732 29.700 -0.016 0.000 1.148 12 E HN 0.546 nan 8.360 nan 0.000 0.412 13 N N 1.330 120.076 118.700 0.077 0.000 2.782 13 N HA -0.259 4.585 4.740 0.173 0.000 0.251 13 N C 0.210 175.821 175.510 0.168 0.000 1.101 13 N CA 0.728 53.843 53.050 0.108 0.000 0.764 13 N CB -1.520 37.027 38.487 0.100 0.000 1.122 13 N HN 0.632 nan 8.380 nan 0.000 0.561 14 Y N 1.255 121.574 120.300 0.032 0.000 2.114 14 Y HA -0.147 4.507 4.550 0.174 0.000 0.284 14 Y C 2.161 178.125 175.900 0.106 0.000 1.143 14 Y CA 2.356 60.484 58.100 0.048 0.000 1.135 14 Y CB -0.151 38.307 38.460 -0.004 0.000 0.980 14 Y HN 0.237 nan 8.280 nan 0.000 0.499 15 E N -0.303 119.919 120.200 0.037 0.000 2.153 15 E HA -0.224 4.230 4.350 0.173 0.000 0.194 15 E C 1.844 178.408 176.600 -0.059 0.000 0.988 15 E CA 1.437 57.789 56.400 -0.080 0.000 0.811 15 E CB -0.098 29.625 29.700 0.038 0.000 0.746 15 E HN 0.545 nan 8.360 nan 0.000 0.466 16 E N 0.238 120.449 120.200 0.019 0.000 2.150 16 E HA -0.133 4.320 4.350 0.173 0.000 0.193 16 E C 1.534 178.151 176.600 0.029 0.000 0.985 16 E CA 0.575 56.991 56.400 0.028 0.000 0.814 16 E CB -0.232 29.505 29.700 0.061 0.000 0.752 16 E HN 0.207 nan 8.360 nan 0.000 0.466 17 F N 0.779 120.676 119.950 -0.087 0.000 2.113 17 F HA -0.106 4.522 4.527 0.170 0.000 0.297 17 F C 1.692 177.401 175.800 -0.153 0.000 1.103 17 F CA 1.216 59.166 58.000 -0.083 0.000 1.248 17 F CB -0.057 38.894 39.000 -0.082 0.000 0.999 17 F HN -0.046 nan 8.300 nan 0.000 0.475 18 L N -0.105 121.032 121.223 -0.144 0.000 2.083 18 L HA -0.248 4.195 4.340 0.173 0.000 0.209 18 L C 2.339 179.083 176.870 -0.209 0.000 1.083 18 L CA 1.605 56.306 54.840 -0.231 0.000 0.752 18 L CB -0.779 41.098 42.059 -0.302 0.000 0.899 18 L HN 0.106 nan 8.230 nan 0.000 0.433 19 K N 0.150 120.457 120.400 -0.155 0.000 2.103 19 K HA -0.066 4.358 4.320 0.173 0.000 0.204 19 K C 2.263 178.797 176.600 -0.110 0.000 1.052 19 K CA 1.185 57.407 56.287 -0.109 0.000 0.945 19 K CB -0.208 32.252 32.500 -0.067 0.000 0.722 19 K HN 0.251 nan 8.250 nan 0.000 0.443 20 A N 1.107 123.846 122.820 -0.134 0.000 1.972 20 A HA -0.123 4.301 4.320 0.173 0.000 0.219 20 A C 1.948 179.503 177.584 -0.048 0.000 1.169 20 A CA 1.015 53.009 52.037 -0.071 0.000 0.635 20 A CB -0.352 18.610 19.000 -0.062 0.000 0.810 20 A HN 0.216 nan 8.150 nan 0.000 0.446 21 L N -1.128 119.896 121.223 -0.332 0.000 2.551 21 L HA 0.282 4.725 4.340 0.173 0.000 0.228 21 L C 1.468 178.181 176.870 -0.262 0.000 1.153 21 L CA 1.063 55.574 54.840 -0.548 0.000 0.851 21 L CB -0.698 40.932 42.059 -0.715 0.000 0.959 21 L HN 0.854 nan 8.230 nan 0.000 0.451 22 A N -1.102 121.635 122.820 -0.138 0.000 2.791 22 A HA -0.232 4.192 4.320 0.173 0.000 0.292 22 A C 0.498 178.026 177.584 -0.092 0.000 1.487 22 A CA 0.934 52.923 52.037 -0.079 0.000 0.760 22 A CB -2.542 16.442 19.000 -0.026 0.000 1.031 22 A HN 0.358 nan 8.150 nan 0.000 0.503 23 L N -0.840 120.314 121.223 -0.116 0.000 2.475 23 L HA 0.420 4.864 4.340 0.173 0.000 0.253 23 L C -1.659 175.173 176.870 -0.064 0.000 1.198 23 L CA -2.206 52.577 54.840 -0.095 0.000 0.814 23 L CB 0.138 42.133 42.059 -0.106 0.000 1.134 23 L HN 0.145 nan 8.230 nan 0.000 0.478 24 P HA 0.009 nan 4.420 nan 0.000 0.268 24 P C 0.057 177.338 177.300 -0.032 0.000 1.205 24 P CA -0.158 62.922 63.100 -0.033 0.000 0.771 24 P CB 0.524 32.209 31.700 -0.025 0.000 0.858 25 E N 2.439 122.624 120.200 -0.026 0.000 2.130 25 E HA -0.218 4.236 4.350 0.173 0.000 0.196 25 E C 1.323 177.914 176.600 -0.016 0.000 0.998 25 E CA 1.675 58.062 56.400 -0.022 0.000 0.806 25 E CB -0.531 29.159 29.700 -0.017 0.000 0.738 25 E HN 0.634 nan 8.360 nan 0.000 0.459 26 D N 0.651 121.045 120.400 -0.011 0.000 2.144 26 D HA -0.154 4.590 4.640 0.173 0.000 0.200 26 D C 2.090 178.388 176.300 -0.003 0.000 0.978 26 D CA 0.483 54.480 54.000 -0.005 0.000 0.833 26 D CB -0.658 40.141 40.800 -0.003 0.000 0.961 26 D HN 0.178 nan 8.370 nan 0.000 0.470 27 L N 0.414 121.632 121.223 -0.009 0.000 2.056 27 L HA 0.031 4.475 4.340 0.173 0.000 0.207 27 L C 2.319 179.185 176.870 -0.006 0.000 1.078 27 L CA 1.278 56.114 54.840 -0.006 0.000 0.749 27 L CB -0.571 41.479 42.059 -0.015 0.000 0.901 27 L HN -0.000 nan 8.230 nan 0.000 0.433 28 I N -0.377 120.179 120.570 -0.023 0.000 2.208 28 I HA -0.293 3.980 4.170 0.173 0.000 0.245 28 I C 2.303 178.416 176.117 -0.007 0.000 1.097 28 I CA 1.074 62.352 61.300 -0.036 0.000 1.363 28 I CB -0.450 37.517 38.000 -0.054 0.000 1.051 28 I HN 0.254 nan 8.210 nan 0.000 0.413 29 K N 0.461 120.862 120.400 0.002 0.000 2.025 29 K HA -0.071 4.353 4.320 0.173 0.000 0.207 29 K C 2.011 178.630 176.600 0.031 0.000 1.049 29 K CA 1.541 57.837 56.287 0.016 0.000 0.933 29 K CB -0.520 31.986 32.500 0.010 0.000 0.714 29 K HN 0.339 nan 8.250 nan 0.000 0.438 30 M N 0.473 120.090 119.600 0.027 0.000 2.279 30 M HA -0.077 4.507 4.480 0.173 0.000 0.264 30 M C 1.890 178.224 176.300 0.055 0.000 1.062 30 M CA 1.452 56.773 55.300 0.034 0.000 1.099 30 M CB -0.156 32.459 32.600 0.025 0.000 1.394 30 M HN 0.109 nan 8.290 nan 0.000 0.426 31 A N -0.655 122.209 122.820 0.073 0.000 2.308 31 A HA 0.050 4.473 4.320 0.173 0.000 0.217 31 A C 1.919 179.642 177.584 0.230 0.000 1.216 31 A CA 0.053 52.169 52.037 0.131 0.000 0.864 31 A CB -0.471 18.609 19.000 0.134 0.000 0.902 31 A HN 0.411 nan 8.150 nan 0.000 0.499 32 R N 0.566 121.175 120.500 0.181 0.000 2.133 32 R HA -0.208 4.235 4.340 0.173 0.000 0.245 32 R C 0.242 176.685 176.300 0.239 0.000 1.137 32 R CA 2.239 58.485 56.100 0.243 0.000 0.947 32 R CB -0.117 30.258 30.300 0.125 0.000 0.865 32 R HN 0.379 nan 8.270 nan 0.000 0.437 33 D N -0.299 120.168 120.400 0.111 0.000 2.368 33 D HA 0.142 4.885 4.640 0.173 0.000 0.218 33 D C -0.009 176.285 176.300 -0.010 0.000 1.112 33 D CA 0.038 54.059 54.000 0.034 0.000 0.834 33 D CB 0.284 41.102 40.800 0.031 0.000 0.953 33 D HN 0.266 nan 8.370 nan 0.000 0.505 34 I N 1.067 121.641 120.570 0.005 0.000 2.556 34 I HA 0.025 4.299 4.170 0.173 0.000 0.284 34 I C 0.349 176.405 176.117 -0.101 0.000 1.114 34 I CA 0.162 61.452 61.300 -0.016 0.000 1.418 34 I CB 0.505 38.524 38.000 0.032 0.000 1.394 34 I HN -0.493 nan 8.210 nan 0.000 0.552 35 K N 7.712 128.070 120.400 -0.070 0.000 2.527 35 K HA 0.421 4.845 4.320 0.173 0.000 0.240 35 K C -2.470 174.113 176.600 -0.028 0.000 0.989 35 K CA -1.598 54.639 56.287 -0.083 0.000 0.985 35 K CB 1.026 33.492 32.500 -0.056 0.000 1.221 35 K HN 0.135 nan 8.250 nan 0.000 0.458 36 P HA 0.076 nan 4.420 nan 0.000 0.268 36 P C -0.493 176.834 177.300 0.045 0.000 1.208 36 P CA 0.091 63.198 63.100 0.013 0.000 0.777 36 P CB 0.572 32.278 31.700 0.010 0.000 0.875 37 I N 1.635 122.241 120.570 0.061 0.000 2.389 37 I HA 0.255 4.529 4.170 0.173 0.000 0.288 37 I C -0.565 175.618 176.117 0.111 0.000 0.999 37 I CA -0.836 60.518 61.300 0.090 0.000 1.129 37 I CB 1.799 39.838 38.000 0.065 0.000 1.288 37 I HN -0.085 nan 8.210 nan 0.000 0.444 38 V N 5.959 125.978 119.914 0.176 0.000 2.409 38 V HA 0.284 4.508 4.120 0.173 0.000 0.291 38 V C -0.031 176.225 176.094 0.269 0.000 1.020 38 V CA -0.624 61.797 62.300 0.202 0.000 0.848 38 V CB 1.677 33.622 31.823 0.203 0.000 0.990 38 V HN 0.712 nan 8.190 nan 0.000 0.430 39 E N 5.380 125.691 120.200 0.186 0.000 2.146 39 E HA 0.540 4.993 4.350 0.173 0.000 0.282 39 E C -1.218 175.501 176.600 0.199 0.000 0.989 39 E CA -0.494 56.004 56.400 0.162 0.000 0.799 39 E CB 1.077 30.825 29.700 0.080 0.000 1.088 39 E HN 0.648 nan 8.360 nan 0.000 0.397 40 I N 4.435 125.168 120.570 0.271 0.000 2.389 40 I HA 0.197 4.470 4.170 0.173 0.000 0.288 40 I C -0.399 175.820 176.117 0.170 0.000 0.999 40 I CA -0.641 60.825 61.300 0.277 0.000 1.129 40 I CB 1.723 39.994 38.000 0.451 0.000 1.288 40 I HN 0.441 nan 8.210 nan 0.000 0.444 41 Q N 6.726 126.570 119.800 0.073 0.000 2.341 41 Q HA 0.390 4.833 4.340 0.173 0.000 0.268 41 Q C -0.901 175.000 176.000 -0.165 0.000 1.013 41 Q CA -0.601 55.188 55.803 -0.024 0.000 0.798 41 Q CB 2.577 31.295 28.738 -0.032 0.000 1.253 41 Q HN 0.506 nan 8.270 nan 0.000 0.457 42 Q N 3.093 122.738 119.800 -0.257 0.000 2.339 42 Q HA 0.300 4.743 4.340 0.173 0.000 0.268 42 Q C -1.276 174.504 176.000 -0.366 0.000 1.027 42 Q CA -0.590 54.850 55.803 -0.606 0.000 0.759 42 Q CB 1.039 29.261 28.738 -0.860 0.000 1.244 42 Q HN 0.397 nan 8.270 nan 0.000 0.464 43 K N 3.481 123.691 120.400 -0.317 0.000 2.357 43 K HA 0.396 4.820 4.320 0.173 0.000 0.251 43 K C 0.370 176.881 176.600 -0.148 0.000 1.069 43 K CA 0.281 56.464 56.287 -0.173 0.000 0.994 43 K CB 1.181 33.613 32.500 -0.115 0.000 1.411 43 K HN 0.965 nan 8.250 nan 0.000 0.450 44 G N 3.011 111.740 108.800 -0.119 0.000 2.601 44 G HA2 -0.347 3.717 3.960 0.173 0.000 0.306 44 G HA3 -0.347 3.717 3.960 0.173 0.000 0.306 44 G C 0.411 175.291 174.900 -0.033 0.000 1.172 44 G CA 0.392 45.462 45.100 -0.049 0.000 0.966 44 G HN 0.611 nan 8.290 nan 0.000 0.542 45 D N 2.116 122.537 120.400 0.034 0.000 2.360 45 D HA 0.201 4.944 4.640 0.173 0.000 0.210 45 D C 0.039 176.458 176.300 0.199 0.000 1.047 45 D CA 0.457 54.554 54.000 0.161 0.000 0.854 45 D CB 0.070 40.965 40.800 0.158 0.000 0.936 45 D HN 0.382 nan 8.370 nan 0.000 0.514 46 D N 0.396 120.806 120.400 0.016 0.000 2.264 46 D HA 0.249 4.993 4.640 0.173 0.000 0.250 46 D C -0.218 175.965 176.300 -0.196 0.000 1.113 46 D CA -0.022 53.974 54.000 -0.006 0.000 0.871 46 D CB 0.837 41.614 40.800 -0.039 0.000 1.167 46 D HN -0.135 nan 8.370 nan 0.000 0.447 47 F N 0.457 120.171 119.950 -0.393 0.000 2.546 47 F HA 0.457 5.092 4.527 0.180 0.000 0.320 47 F C 0.047 175.544 175.800 -0.506 0.000 1.076 47 F CA -1.012 56.652 58.000 -0.560 0.000 0.928 47 F CB 1.887 40.192 39.000 -1.158 0.000 1.189 47 F HN -0.064 nan 8.300 nan 0.000 0.465 48 V N 3.718 123.555 119.914 -0.128 0.000 2.398 48 V HA 0.430 4.653 4.120 0.173 0.000 0.282 48 V C -0.976 175.123 176.094 0.008 0.000 1.014 48 V CA -0.691 61.569 62.300 -0.067 0.000 0.838 48 V CB 1.486 33.285 31.823 -0.040 0.000 1.018 48 V HN 0.507 nan 8.190 nan 0.000 0.432 49 V N 3.645 123.584 119.914 0.042 0.000 2.417 49 V HA 0.563 4.786 4.120 0.173 0.000 0.291 49 V C 0.211 176.363 176.094 0.098 0.000 1.024 49 V CA -0.256 62.113 62.300 0.115 0.000 0.861 49 V CB 2.028 33.962 31.823 0.185 0.000 0.985 49 V HN 0.831 nan 8.190 nan 0.000 0.436 50 T N 3.285 117.895 114.554 0.094 0.000 2.791 50 T HA 0.366 4.820 4.350 0.173 0.000 0.288 50 T C -0.026 174.721 174.700 0.079 0.000 0.999 50 T CA -0.344 61.800 62.100 0.073 0.000 0.952 50 T CB 1.213 70.115 68.868 0.056 0.000 0.938 50 T HN 0.598 nan 8.240 nan 0.000 0.444 51 S N 3.973 119.713 115.700 0.067 0.000 2.480 51 S HA 0.475 5.048 4.470 0.173 0.000 0.286 51 S C -0.113 174.516 174.600 0.049 0.000 1.180 51 S CA -0.896 57.341 58.200 0.062 0.000 1.075 51 S CB 0.701 63.932 63.200 0.051 0.000 0.996 51 S HN 0.522 nan 8.310 nan 0.000 0.487 52 K N 1.755 122.184 120.400 0.049 0.000 2.427 52 K HA 0.673 5.097 4.320 0.173 0.000 0.252 52 K C -0.569 176.051 176.600 0.033 0.000 0.931 52 K CA -0.825 55.485 56.287 0.038 0.000 0.793 52 K CB 2.097 34.619 32.500 0.037 0.000 1.211 52 K HN 0.703 nan 8.250 nan 0.000 0.426 53 T N -1.723 112.847 114.554 0.027 0.000 2.841 53 T HA 0.351 4.805 4.350 0.173 0.000 0.296 53 T C -2.293 172.419 174.700 0.020 0.000 1.166 53 T CA -1.801 60.313 62.100 0.024 0.000 1.007 53 T CB 1.632 70.515 68.868 0.025 0.000 1.253 53 T HN 0.116 nan 8.240 nan 0.000 0.511 54 P HA -0.038 nan 4.420 nan 0.000 0.214 54 P C 1.496 178.805 177.300 0.015 0.000 1.163 54 P CA 1.151 64.260 63.100 0.015 0.000 0.889 54 P CB 0.085 31.793 31.700 0.014 0.000 0.790 55 R N -0.757 119.753 120.500 0.016 0.000 2.148 55 R HA -0.021 4.422 4.340 0.173 0.000 0.227 55 R C 1.266 177.575 176.300 0.015 0.000 1.103 55 R CA 0.899 57.008 56.100 0.015 0.000 0.983 55 R CB -0.188 30.121 30.300 0.016 0.000 0.874 55 R HN 0.482 nan 8.270 nan 0.000 0.451 56 Q N -1.604 118.206 119.800 0.017 0.000 2.685 56 Q HA 0.359 4.802 4.340 0.173 0.000 0.301 56 Q C -1.503 174.509 176.000 0.020 0.000 0.924 56 Q CA -0.978 54.836 55.803 0.017 0.000 0.755 56 Q CB 1.935 30.683 28.738 0.016 0.000 1.470 56 Q HN -0.212 nan 8.270 nan 0.000 0.434 57 T N 0.787 115.353 114.554 0.020 0.000 2.881 57 T HA 0.576 5.029 4.350 0.173 0.000 0.290 57 T C -1.384 173.330 174.700 0.024 0.000 1.000 57 T CA -0.487 61.628 62.100 0.024 0.000 0.978 57 T CB 1.633 70.514 68.868 0.022 0.000 0.997 57 T HN 0.399 nan 8.240 nan 0.000 0.443 58 V N 3.415 123.347 119.914 0.029 0.000 2.531 58 V HA 0.560 4.784 4.120 0.173 0.000 0.301 58 V C -0.086 176.031 176.094 0.037 0.000 1.034 58 V CA -0.660 61.657 62.300 0.028 0.000 0.865 58 V CB 2.139 33.976 31.823 0.023 0.000 0.995 58 V HN 0.974 nan 8.190 nan 0.000 0.424 59 T N 4.793 119.370 114.554 0.037 0.000 2.823 59 T HA 0.519 4.973 4.350 0.173 0.000 0.279 59 T C -0.477 174.257 174.700 0.057 0.000 0.998 59 T CA -0.624 61.503 62.100 0.046 0.000 0.994 59 T CB 0.904 69.794 68.868 0.036 0.000 0.960 59 T HN 0.598 nan 8.240 nan 0.000 0.448 60 N N 1.291 120.039 118.700 0.080 0.000 2.249 60 N HA 0.476 5.319 4.740 0.173 0.000 0.296 60 N C -1.271 174.311 175.510 0.120 0.000 1.051 60 N CA -0.542 52.581 53.050 0.120 0.000 0.815 60 N CB 2.417 41.005 38.487 0.168 0.000 1.487 60 N HN 0.424 nan 8.380 nan 0.000 0.475 61 S N 1.453 117.223 115.700 0.118 0.000 2.500 61 S HA 0.796 5.370 4.470 0.173 0.000 0.301 61 S C -0.933 173.762 174.600 0.158 0.000 1.092 61 S CA -0.677 57.545 58.200 0.037 0.000 1.030 61 S CB 0.720 63.934 63.200 0.023 0.000 1.031 61 S HN 0.499 nan 8.310 nan 0.000 0.483 62 F N -1.164 118.835 119.950 0.081 0.000 2.693 62 F HA 0.744 5.382 4.527 0.185 0.000 0.309 62 F C -0.840 175.030 175.800 0.117 0.000 1.129 62 F CA -0.854 57.179 58.000 0.055 0.000 0.948 62 F CB 1.077 40.065 39.000 -0.019 0.000 1.315 62 F HN 0.301 nan 8.300 nan 0.000 0.447 63 T N 3.200 117.960 114.554 0.344 0.000 2.807 63 T HA 0.521 4.974 4.350 0.173 0.000 0.279 63 T C -0.271 174.607 174.700 0.297 0.000 0.993 63 T CA -0.650 61.615 62.100 0.274 0.000 0.970 63 T CB 1.378 70.344 68.868 0.162 0.000 0.950 63 T HN 0.638 nan 8.240 nan 0.000 0.441 64 L N 2.572 123.979 121.223 0.307 0.000 2.559 64 L HA 0.261 4.705 4.340 0.173 0.000 0.282 64 L C 1.674 178.638 176.870 0.156 0.000 1.232 64 L CA 0.678 55.651 54.840 0.221 0.000 0.885 64 L CB -0.158 42.042 42.059 0.234 0.000 1.131 64 L HN 1.091 nan 8.230 nan 0.000 0.498 65 G N 1.705 110.579 108.800 0.123 0.000 2.212 65 G HA2 -0.244 3.820 3.960 0.173 0.000 0.266 65 G HA3 -0.244 3.820 3.960 0.173 0.000 0.266 65 G C 0.200 175.137 174.900 0.061 0.000 0.978 65 G CA -0.121 45.027 45.100 0.080 0.000 0.632 65 G HN 0.484 nan 8.290 nan 0.000 0.537 66 K N 1.076 121.524 120.400 0.080 0.000 2.358 66 K HA 0.394 4.817 4.320 0.173 0.000 0.260 66 K C 0.087 176.723 176.600 0.060 0.000 0.956 66 K CA -0.753 55.574 56.287 0.067 0.000 0.834 66 K CB 1.944 34.493 32.500 0.081 0.000 1.102 66 K HN 0.508 nan 8.250 nan 0.000 0.431 67 E N 1.953 122.175 120.200 0.036 0.000 2.529 67 E HA 0.093 4.547 4.350 0.173 0.000 0.259 67 E C -0.884 175.742 176.600 0.042 0.000 0.966 67 E CA 0.047 56.463 56.400 0.026 0.000 0.937 67 E CB 0.518 30.227 29.700 0.015 0.000 0.923 67 E HN 0.600 nan 8.360 nan 0.000 0.468 68 A N 4.755 127.598 122.820 0.038 0.000 2.380 68 A HA 0.350 4.774 4.320 0.173 0.000 0.315 68 A C -1.072 176.537 177.584 0.042 0.000 1.101 68 A CA -0.912 51.162 52.037 0.062 0.000 0.771 68 A CB 1.331 20.404 19.000 0.123 0.000 1.287 68 A HN 0.666 nan 8.150 nan 0.000 0.436 69 D N 1.631 122.061 120.400 0.051 0.000 2.312 69 D HA 0.410 5.154 4.640 0.173 0.000 0.252 69 D C -0.310 176.016 176.300 0.043 0.000 1.150 69 D CA 0.414 54.438 54.000 0.039 0.000 0.870 69 D CB 0.978 41.800 40.800 0.037 0.000 1.153 69 D HN 0.233 nan 8.370 nan 0.000 0.457 70 I N 1.715 122.300 120.570 0.025 0.000 2.530 70 I HA 0.260 4.534 4.170 0.173 0.000 0.297 70 I C 0.531 176.653 176.117 0.009 0.000 1.011 70 I CA -0.489 60.820 61.300 0.015 0.000 1.107 70 I CB 1.787 39.773 38.000 -0.023 0.000 1.285 70 I HN 0.075 nan 8.210 nan 0.000 0.436 71 T N 3.843 118.404 114.554 0.010 0.000 2.829 71 T HA 0.545 4.999 4.350 0.173 0.000 0.280 71 T C 0.329 175.023 174.700 -0.009 0.000 0.999 71 T CA -0.522 61.580 62.100 0.004 0.000 0.983 71 T CB 1.836 70.712 68.868 0.014 0.000 0.968 71 T HN 0.773 nan 8.240 nan 0.000 0.446 72 T N 0.108 114.650 114.554 -0.020 0.000 2.936 72 T HA 0.477 4.931 4.350 0.173 0.000 0.282 72 T C 1.460 176.151 174.700 -0.016 0.000 1.003 72 T CA -0.996 61.086 62.100 -0.031 0.000 1.005 72 T CB 0.899 69.735 68.868 -0.054 0.000 1.097 72 T HN 0.474 nan 8.240 nan 0.000 0.532 73 M N 1.032 120.625 119.600 -0.012 0.000 2.476 73 M HA 0.012 4.596 4.480 0.173 0.000 0.262 73 M C 0.971 177.269 176.300 -0.004 0.000 1.079 73 M CA 1.027 56.327 55.300 0.000 0.000 1.104 73 M CB -0.336 32.271 32.600 0.012 0.000 1.409 73 M HN 0.762 nan 8.290 nan 0.000 0.467 74 D N -0.789 119.602 120.400 -0.017 0.000 2.427 74 D HA 0.162 4.905 4.640 0.173 0.000 0.224 74 D C 1.062 177.350 176.300 -0.019 0.000 1.157 74 D CA 0.498 54.486 54.000 -0.020 0.000 0.828 74 D CB -0.142 40.638 40.800 -0.034 0.000 0.974 74 D HN 0.401 nan 8.370 nan 0.000 0.498 75 G N 0.780 109.572 108.800 -0.014 0.000 2.143 75 G HA2 -0.296 3.768 3.960 0.173 0.000 0.249 75 G HA3 -0.296 3.768 3.960 0.173 0.000 0.249 75 G C 0.167 175.060 174.900 -0.011 0.000 0.981 75 G CA 0.041 45.136 45.100 -0.009 0.000 0.665 75 G HN 0.432 nan 8.290 nan 0.000 0.528 76 K N 0.048 120.436 120.400 -0.018 0.000 2.126 76 K HA 0.545 4.968 4.320 0.173 0.000 0.257 76 K C 0.003 176.599 176.600 -0.007 0.000 1.007 76 K CA -0.226 56.051 56.287 -0.015 0.000 0.928 76 K CB 0.621 33.104 32.500 -0.028 0.000 1.013 76 K HN -0.059 nan 8.250 nan 0.000 0.473 77 K N 2.853 123.254 120.400 0.002 0.000 2.502 77 K HA 0.440 4.863 4.320 0.173 0.000 0.254 77 K C -0.655 175.955 176.600 0.017 0.000 0.947 77 K CA -0.357 55.935 56.287 0.009 0.000 0.834 77 K CB 1.124 33.630 32.500 0.011 0.000 1.112 77 K HN 0.484 nan 8.250 nan 0.000 0.427 78 L N 1.107 122.342 121.223 0.020 0.000 2.194 78 L HA 0.607 5.051 4.340 0.173 0.000 0.248 78 L C -0.378 176.513 176.870 0.035 0.000 1.071 78 L CA -1.191 53.673 54.840 0.039 0.000 0.901 78 L CB 1.675 43.770 42.059 0.061 0.000 1.497 78 L HN 0.301 nan 8.230 nan 0.000 0.442 79 K N -0.061 120.366 120.400 0.046 0.000 2.426 79 K HA 0.739 5.162 4.320 0.173 0.000 0.251 79 K C -1.692 174.926 176.600 0.031 0.000 0.941 79 K CA -0.597 55.708 56.287 0.029 0.000 0.808 79 K CB 2.421 34.935 32.500 0.023 0.000 1.265 79 K HN 0.524 nan 8.250 nan 0.000 0.432 80 C N 0.936 120.236 119.300 -0.001 0.000 3.181 80 C HA 0.398 4.962 4.460 0.173 0.000 0.362 80 C C -1.064 173.894 174.990 -0.053 0.000 1.125 80 C CA -0.280 58.726 59.018 -0.021 0.000 1.265 80 C CB 1.735 29.456 27.740 -0.032 0.000 1.632 80 C HN 0.867 nan 8.230 nan 0.000 0.525 81 T N 4.521 119.057 114.554 -0.030 0.000 2.910 81 T HA 0.370 4.824 4.350 0.173 0.000 0.323 81 T C 0.025 174.738 174.700 0.021 0.000 1.091 81 T CA -0.122 61.973 62.100 -0.008 0.000 0.960 81 T CB 0.359 69.227 68.868 0.000 0.000 1.024 81 T HN 0.594 nan 8.240 nan 0.000 0.509 82 V N 6.740 126.583 119.914 -0.119 0.000 2.715 82 V HA 0.330 4.554 4.120 0.173 0.000 0.299 82 V C 0.514 176.596 176.094 -0.022 0.000 1.054 82 V CA -0.242 61.910 62.300 -0.248 0.000 1.077 82 V CB 0.104 31.489 31.823 -0.730 0.000 0.972 82 V HN 0.904 nan 8.190 nan 0.000 0.484 83 H N 3.187 122.172 119.070 -0.140 0.000 2.933 83 H HA 0.592 5.248 4.556 0.166 0.000 0.310 83 H C -1.613 173.688 175.328 -0.043 0.000 1.351 83 H CA -1.320 54.695 56.048 -0.054 0.000 1.137 83 H CB 1.460 31.205 29.762 -0.028 0.000 1.853 83 H HN 0.414 nan 8.280 nan 0.000 0.539 84 L N 1.118 122.379 121.223 0.064 0.000 2.295 84 L HA 0.646 5.089 4.340 0.173 0.000 0.285 84 L C 0.042 176.976 176.870 0.106 0.000 1.035 84 L CA -0.972 53.894 54.840 0.043 0.000 0.806 84 L CB 1.593 43.733 42.059 0.134 0.000 1.214 84 L HN 0.768 nan 8.230 nan 0.000 0.426 85 A N 2.631 125.480 122.820 0.048 0.000 2.293 85 A HA 0.485 4.909 4.320 0.173 0.000 0.312 85 A C 0.216 177.843 177.584 0.072 0.000 1.309 85 A CA -0.511 51.579 52.037 0.088 0.000 0.839 85 A CB 0.128 19.167 19.000 0.065 0.000 1.155 85 A HN 0.854 nan 8.150 nan 0.000 0.501 86 N N 1.326 120.072 118.700 0.077 0.000 2.721 86 N HA -0.223 4.620 4.740 0.173 0.000 0.249 86 N C 1.055 176.611 175.510 0.077 0.000 1.072 86 N CA 2.695 55.784 53.050 0.066 0.000 0.710 86 N CB -0.996 37.521 38.487 0.050 0.000 0.993 86 N HN 2.003 nan 8.380 nan 0.000 0.547 87 G N -2.045 106.817 108.800 0.104 0.000 2.225 87 G HA2 -0.365 3.699 3.960 0.173 0.000 0.254 87 G HA3 -0.365 3.699 3.960 0.173 0.000 0.254 87 G C 0.064 175.098 174.900 0.224 0.000 0.988 87 G CA 0.596 45.782 45.100 0.142 0.000 0.625 87 G HN 0.499 nan 8.290 nan 0.000 0.527 88 K N -0.015 120.482 120.400 0.160 0.000 2.174 88 K HA 0.599 5.022 4.320 0.173 0.000 0.275 88 K C -0.249 176.382 176.600 0.051 0.000 1.015 88 K CA -0.907 55.484 56.287 0.173 0.000 0.933 88 K CB 1.940 34.483 32.500 0.072 0.000 1.025 88 K HN 0.101 nan 8.250 nan 0.000 0.463 89 L N 3.492 124.662 121.223 -0.090 0.000 2.313 89 L HA 0.175 4.618 4.340 0.173 0.000 0.282 89 L C -0.987 175.705 176.870 -0.297 0.000 1.092 89 L CA 0.042 54.636 54.840 -0.409 0.000 0.831 89 L CB 0.854 42.353 42.059 -0.933 0.000 1.159 89 L HN 0.298 nan 8.230 nan 0.000 0.442 90 V N 3.903 123.574 119.914 -0.405 0.000 2.823 90 V HA 0.652 4.875 4.120 0.173 0.000 0.312 90 V C -0.248 175.600 176.094 -0.409 0.000 1.072 90 V CA -0.569 61.510 62.300 -0.370 0.000 0.937 90 V CB 2.360 33.925 31.823 -0.430 0.000 1.013 90 V HN 0.769 nan 8.190 nan 0.000 0.430 91 T N 4.521 118.981 114.554 -0.155 0.000 3.011 91 T HA 0.572 5.025 4.350 0.173 0.000 0.303 91 T C -0.990 173.803 174.700 0.156 0.000 0.997 91 T CA -0.790 61.283 62.100 -0.045 0.000 1.007 91 T CB 1.145 69.948 68.868 -0.108 0.000 1.017 91 T HN 0.864 nan 8.240 nan 0.000 0.443 92 K N 0.629 121.055 120.400 0.044 0.000 2.532 92 K HA 0.887 5.310 4.320 0.173 0.000 0.265 92 K C -0.714 175.652 176.600 -0.390 0.000 0.948 92 K CA -0.957 55.236 56.287 -0.157 0.000 0.842 92 K CB 1.986 34.462 32.500 -0.040 0.000 1.392 92 K HN 0.559 nan 8.250 nan 0.000 0.436 93 S N -0.061 115.219 115.700 -0.700 0.000 2.903 93 S HA 0.261 4.835 4.470 0.173 0.000 0.314 93 S C 0.369 174.744 174.600 -0.375 0.000 1.177 93 S CA -0.636 57.244 58.200 -0.534 0.000 0.859 93 S CB 1.379 64.157 63.200 -0.703 0.000 1.265 93 S HN 0.726 nan 8.310 nan 0.000 0.584 94 E N 0.814 120.864 120.200 -0.249 0.000 2.208 94 E HA 0.007 4.460 4.350 0.173 0.000 0.193 94 E C 1.689 178.191 176.600 -0.163 0.000 0.988 94 E CA 1.180 57.481 56.400 -0.165 0.000 0.828 94 E CB 0.041 29.674 29.700 -0.111 0.000 0.763 94 E HN 0.552 nan 8.360 nan 0.000 0.478 95 K N -0.388 119.906 120.400 -0.176 0.000 2.354 95 K HA 0.074 4.497 4.320 0.173 0.000 0.194 95 K C 0.126 176.723 176.600 -0.006 0.000 1.045 95 K CA 0.128 56.342 56.287 -0.122 0.000 1.026 95 K CB 0.151 32.648 32.500 -0.006 0.000 0.866 95 K HN 0.136 nan 8.250 nan 0.000 0.530 96 F N -0.661 119.341 119.950 0.086 0.000 2.643 96 F HA 0.705 5.292 4.527 0.100 0.000 0.314 96 F C -1.172 174.704 175.800 0.127 0.000 1.096 96 F CA -1.435 56.675 58.000 0.184 0.000 0.953 96 F CB 1.535 40.763 39.000 0.380 0.000 1.345 96 F HN -0.148 nan 8.300 nan 0.000 0.468 97 S N 0.311 116.302 115.700 0.485 0.000 2.614 97 S HA 0.479 5.052 4.470 0.173 0.000 0.288 97 S C -2.154 172.655 174.600 0.349 0.000 1.137 97 S CA -0.355 58.034 58.200 0.316 0.000 0.992 97 S CB 0.531 63.814 63.200 0.139 0.000 1.026 97 S HN 1.100 nan 8.310 nan 0.000 0.486 98 H N 2.741 121.930 119.070 0.197 0.000 2.727 98 H HA 0.563 5.218 4.556 0.165 0.000 0.330 98 H C -0.819 174.485 175.328 -0.040 0.000 0.986 98 H CA -0.378 55.701 56.048 0.052 0.000 1.251 98 H CB 0.913 30.681 29.762 0.009 0.000 1.493 98 H HN 0.612 nan 8.280 nan 0.000 0.515 99 E N 4.147 124.282 120.200 -0.108 0.000 2.210 99 E HA 0.172 4.625 4.350 0.173 0.000 0.266 99 E C -1.208 175.313 176.600 -0.131 0.000 0.883 99 E CA -0.868 55.497 56.400 -0.059 0.000 0.761 99 E CB 2.647 32.318 29.700 -0.049 0.000 1.156 99 E HN 0.567 nan 8.360 nan 0.000 0.412 100 Q N 3.004 122.779 119.800 -0.042 0.000 2.323 100 Q HA 0.285 4.729 4.340 0.173 0.000 0.271 100 Q C -1.663 174.414 176.000 0.129 0.000 1.048 100 Q CA -0.609 55.179 55.803 -0.026 0.000 0.792 100 Q CB 1.702 30.434 28.738 -0.009 0.000 1.280 100 Q HN 0.622 nan 8.270 nan 0.000 0.441 101 E N 1.472 121.744 120.200 0.120 0.000 2.331 101 E HA 0.627 5.081 4.350 0.173 0.000 0.275 101 E C -1.399 175.207 176.600 0.010 0.000 0.895 101 E CA -0.966 55.540 56.400 0.176 0.000 0.753 101 E CB 2.132 31.877 29.700 0.075 0.000 1.216 101 E HN 0.268 nan 8.360 nan 0.000 0.434 102 V N 1.886 121.739 119.914 -0.101 0.000 2.667 102 V HA 0.481 4.704 4.120 0.173 0.000 0.308 102 V C -0.561 175.478 176.094 -0.092 0.000 1.048 102 V CA -0.770 61.422 62.300 -0.180 0.000 0.928 102 V CB 1.821 33.483 31.823 -0.267 0.000 1.004 102 V HN 0.636 nan 8.190 nan 0.000 0.444 103 K N 2.695 123.089 120.400 -0.010 0.000 2.690 103 K HA 0.559 4.982 4.320 0.173 0.000 0.243 103 K C 0.573 177.219 176.600 0.077 0.000 0.982 103 K CA 0.208 56.507 56.287 0.020 0.000 0.955 103 K CB 1.549 34.060 32.500 0.019 0.000 1.185 103 K HN 1.003 nan 8.250 nan 0.000 0.467 104 G N 3.200 112.045 108.800 0.075 0.000 2.620 104 G HA2 -0.369 3.694 3.960 0.173 0.000 0.315 104 G HA3 -0.369 3.694 3.960 0.173 0.000 0.315 104 G C 0.357 175.361 174.900 0.174 0.000 1.179 104 G CA 0.352 45.506 45.100 0.091 0.000 0.971 104 G HN 0.615 nan 8.290 nan 0.000 0.544 105 N N 2.375 121.176 118.700 0.169 0.000 2.214 105 N HA 0.217 5.060 4.740 0.173 0.000 0.214 105 N C -0.220 175.530 175.510 0.400 0.000 1.132 105 N CA 0.401 53.584 53.050 0.221 0.000 0.856 105 N CB 0.759 39.292 38.487 0.077 0.000 1.020 105 N HN 0.532 nan 8.380 nan 0.000 0.509 106 E N 0.702 121.109 120.200 0.346 0.000 2.199 106 E HA 0.354 4.808 4.350 0.173 0.000 0.269 106 E C -0.688 175.978 176.600 0.109 0.000 0.899 106 E CA -0.366 56.206 56.400 0.288 0.000 0.772 106 E CB 2.760 32.566 29.700 0.177 0.000 1.155 106 E HN 0.063 nan 8.360 nan 0.000 0.408 107 M N 2.189 121.779 119.600 -0.017 0.000 2.393 107 M HA 0.419 5.003 4.480 0.173 0.000 0.299 107 M C -1.767 174.434 176.300 -0.165 0.000 1.103 107 M CA -0.800 54.321 55.300 -0.298 0.000 0.910 107 M CB 1.852 33.932 32.600 -0.866 0.000 1.659 107 M HN 0.185 nan 8.290 nan 0.000 0.445 108 V N 3.774 123.598 119.914 -0.148 0.000 2.531 108 V HA 0.459 4.683 4.120 0.173 0.000 0.301 108 V C -0.983 175.018 176.094 -0.155 0.000 1.034 108 V CA -0.622 61.598 62.300 -0.133 0.000 0.865 108 V CB 2.064 33.834 31.823 -0.088 0.000 0.995 108 V HN 0.848 nan 8.190 nan 0.000 0.424 109 E N 2.193 122.273 120.200 -0.200 0.000 2.158 109 E HA 0.545 4.999 4.350 0.173 0.000 0.271 109 E C -0.886 175.538 176.600 -0.293 0.000 0.911 109 E CA -0.483 55.745 56.400 -0.288 0.000 0.767 109 E CB 1.976 31.481 29.700 -0.325 0.000 1.120 109 E HN 0.624 nan 8.360 nan 0.000 0.405 110 T N 4.083 118.455 114.554 -0.304 0.000 2.842 110 T HA 0.447 4.900 4.350 0.173 0.000 0.308 110 T C -0.236 174.311 174.700 -0.255 0.000 1.041 110 T CA -0.435 61.533 62.100 -0.219 0.000 0.964 110 T CB 0.035 68.827 68.868 -0.126 0.000 0.972 110 T HN 0.282 nan 8.240 nan 0.000 0.460 111 I N 2.804 123.219 120.570 -0.259 0.000 2.406 111 I HA 0.408 4.682 4.170 0.173 0.000 0.290 111 I C 0.116 176.259 176.117 0.043 0.000 0.999 111 I CA -0.659 60.532 61.300 -0.182 0.000 1.124 111 I CB 2.013 39.786 38.000 -0.378 0.000 1.289 111 I HN 0.409 nan 8.210 nan 0.000 0.441 112 T N 6.180 120.882 114.554 0.247 0.000 2.807 112 T HA 0.624 5.078 4.350 0.173 0.000 0.279 112 T C -1.061 173.948 174.700 0.514 0.000 0.993 112 T CA -0.509 61.806 62.100 0.358 0.000 0.970 112 T CB 1.269 70.249 68.868 0.187 0.000 0.950 112 T HN 0.381 nan 8.240 nan 0.000 0.441 113 F N 0.952 121.086 119.950 0.307 0.000 2.635 113 F HA 0.500 5.061 4.527 0.057 0.000 0.314 113 F C 0.584 176.354 175.800 -0.049 0.000 1.119 113 F CA -0.107 57.953 58.000 0.100 0.000 1.000 113 F CB 1.343 40.310 39.000 -0.054 0.000 1.278 113 F HN 0.784 nan 8.300 nan 0.000 0.446 114 G N 3.229 111.632 108.800 -0.662 0.000 2.341 114 G HA2 0.118 4.181 3.960 0.173 0.000 0.292 114 G HA3 0.118 4.181 3.960 0.173 0.000 0.292 114 G C 1.150 175.978 174.900 -0.121 0.000 1.021 114 G CA 1.058 45.926 45.100 -0.386 0.000 0.905 114 G HN 2.393 nan 8.290 nan 0.000 0.508 115 G N -3.368 105.385 108.800 -0.077 0.000 2.179 115 G HA2 -0.058 4.005 3.960 0.173 0.000 0.260 115 G HA3 -0.058 4.005 3.960 0.173 0.000 0.260 115 G C 0.398 175.325 174.900 0.045 0.000 0.977 115 G CA 0.628 45.719 45.100 -0.015 0.000 0.641 115 G HN 1.674 nan 8.290 nan 0.000 0.533 116 V N 1.107 121.080 119.914 0.099 0.000 2.435 116 V HA 0.663 4.886 4.120 0.173 0.000 0.290 116 V C 0.330 176.595 176.094 0.284 0.000 1.030 116 V CA -0.107 62.298 62.300 0.175 0.000 0.881 116 V CB 1.862 33.800 31.823 0.192 0.000 0.983 116 V HN 0.211 nan 8.190 nan 0.000 0.445 117 T N 6.229 120.900 114.554 0.196 0.000 2.801 117 T HA 0.465 4.919 4.350 0.173 0.000 0.306 117 T C -0.461 174.286 174.700 0.079 0.000 1.020 117 T CA -0.177 62.009 62.100 0.143 0.000 0.948 117 T CB 0.765 69.673 68.868 0.066 0.000 0.962 117 T HN 0.462 nan 8.240 nan 0.000 0.465 118 L N 5.470 126.674 121.223 -0.031 0.000 2.350 118 L HA 0.600 5.043 4.340 0.173 0.000 0.275 118 L C -0.929 175.824 176.870 -0.195 0.000 1.099 118 L CA -0.226 54.499 54.840 -0.191 0.000 0.808 118 L CB 0.369 42.033 42.059 -0.659 0.000 1.149 118 L HN 0.449 nan 8.230 nan 0.000 0.442 119 I N 5.611 126.096 120.570 -0.142 0.000 2.410 119 I HA 0.432 4.706 4.170 0.173 0.000 0.286 119 I C -0.244 175.770 176.117 -0.173 0.000 1.009 119 I CA -0.368 60.842 61.300 -0.149 0.000 1.111 119 I CB 1.280 39.220 38.000 -0.100 0.000 1.262 119 I HN 0.663 nan 8.210 nan 0.000 0.443 120 R N 6.185 126.560 120.500 -0.209 0.000 2.338 120 R HA 0.585 5.028 4.340 0.173 0.000 0.317 120 R C -0.497 175.657 176.300 -0.242 0.000 0.968 120 R CA -0.798 55.168 56.100 -0.224 0.000 0.849 120 R CB 2.304 32.480 30.300 -0.207 0.000 1.128 120 R HN 0.529 nan 8.270 nan 0.000 0.448 121 R N 1.221 121.517 120.500 -0.340 0.000 2.494 121 R HA 0.438 4.882 4.340 0.173 0.000 0.305 121 R C -0.680 175.322 176.300 -0.496 0.000 0.959 121 R CA -0.495 55.353 56.100 -0.420 0.000 0.864 121 R CB 2.218 32.171 30.300 -0.578 0.000 1.159 121 R HN 0.481 nan 8.270 nan 0.000 0.446 122 S N 1.542 117.175 115.700 -0.112 0.000 2.570 122 S HA 0.427 5.000 4.470 0.173 0.000 0.286 122 S C -1.044 173.894 174.600 0.564 0.000 1.099 122 S CA -0.874 57.456 58.200 0.218 0.000 0.913 122 S CB 2.368 65.701 63.200 0.222 0.000 1.085 122 S HN 0.468 nan 8.310 nan 0.000 0.480 123 K N 1.207 121.980 120.400 0.622 0.000 2.207 123 K HA 0.417 4.840 4.320 0.173 0.000 0.255 123 K C -0.315 176.465 176.600 0.300 0.000 0.941 123 K CA -0.844 55.705 56.287 0.436 0.000 0.825 123 K CB 1.269 33.848 32.500 0.131 0.000 1.119 123 K HN 0.585 nan 8.250 nan 0.000 0.430 124 R N 3.102 123.656 120.500 0.091 0.000 2.489 124 R HA 0.093 4.537 4.340 0.173 0.000 0.287 124 R C -0.502 175.661 176.300 -0.228 0.000 1.053 124 R CA -0.278 55.576 56.100 -0.410 0.000 1.036 124 R CB 0.442 30.423 30.300 -0.532 0.000 0.966 124 R HN 0.414 nan 8.270 nan 0.000 0.432 125 V N 0.000 119.759 119.914 -0.258 0.000 2.409 125 V HA 0.000 4.224 4.120 0.173 0.000 0.244 125 V CA 0.000 62.211 62.300 -0.148 0.000 1.235 125 V CB 0.000 31.759 31.823 -0.107 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556