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 3dd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISRY GGLPGMSDPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 R N 1.700 122.099 120.500 -0.168 0.000 2.216 2 R HA 0.519 4.858 4.340 -0.002 0.000 0.332 2 R C -0.618 175.634 176.300 -0.081 0.000 1.056 2 R CA -0.310 55.728 56.100 -0.103 0.000 0.901 2 R CB 0.424 30.639 30.300 -0.141 0.000 1.039 2 R HN 0.439 nan 8.270 nan 0.000 0.456 3 H N 2.143 121.323 119.070 0.183 0.000 2.570 3 H HA 0.387 4.944 4.556 0.002 0.000 0.342 3 H C 0.097 175.514 175.328 0.148 0.000 1.245 3 H CA -0.645 55.576 56.048 0.288 0.000 1.318 3 H CB 1.520 31.461 29.762 0.298 0.000 1.694 3 H HN 0.318 nan 8.280 nan 0.000 0.592 4 I N 1.629 122.354 120.570 0.257 0.000 2.339 4 I HA 0.057 4.226 4.170 -0.002 0.000 0.290 4 I C 0.684 176.921 176.117 0.200 0.000 0.994 4 I CA -0.477 60.883 61.300 0.100 0.000 1.191 4 I CB 1.346 39.270 38.000 -0.127 0.000 1.343 4 I HN 0.462 nan 8.210 nan 0.000 0.458 5 S N 6.116 121.899 115.700 0.138 0.000 2.614 5 S HA 0.353 4.822 4.470 -0.002 0.000 0.265 5 S C -1.942 172.729 174.600 0.117 0.000 1.303 5 S CA -1.047 57.226 58.200 0.121 0.000 1.000 5 S CB 1.209 64.461 63.200 0.086 0.000 0.935 5 S HN 0.361 nan 8.310 nan 0.000 0.551 6 P HA -0.091 nan 4.420 nan 0.000 0.215 6 P C 1.748 179.105 177.300 0.095 0.000 1.153 6 P CA 1.561 64.713 63.100 0.086 0.000 0.853 6 P CB -0.255 31.472 31.700 0.046 0.000 0.788 7 E N -0.146 120.101 120.200 0.078 0.000 2.152 7 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 7 E C 2.053 178.707 176.600 0.089 0.000 0.983 7 E CA 1.148 57.596 56.400 0.079 0.000 0.818 7 E CB -1.718 28.017 29.700 0.058 0.000 0.758 7 E HN 0.443 nan 8.360 nan 0.000 0.467 8 E N 0.105 120.354 120.200 0.082 0.000 2.106 8 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 8 E C 2.125 178.781 176.600 0.093 0.000 0.984 8 E CA 1.099 57.543 56.400 0.073 0.000 0.806 8 E CB -0.229 29.506 29.700 0.058 0.000 0.750 8 E HN 0.368 nan 8.360 nan 0.000 0.458 9 L N 0.885 122.185 121.223 0.128 0.000 2.017 9 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 9 L C 2.104 179.119 176.870 0.241 0.000 1.073 9 L CA 1.596 56.543 54.840 0.178 0.000 0.745 9 L CB -0.271 41.922 42.059 0.224 0.000 0.894 9 L HN 0.239 nan 8.230 nan 0.000 0.432 10 I N -0.496 120.240 120.570 0.277 0.000 2.163 10 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 10 I C 2.610 178.842 176.117 0.192 0.000 1.085 10 I CA 1.288 62.785 61.300 0.329 0.000 1.347 10 I CB -0.778 37.378 38.000 0.261 0.000 1.044 10 I HN 0.363 nan 8.210 nan 0.000 0.408 11 A N 0.752 123.648 122.820 0.126 0.000 1.933 11 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 11 A C 2.389 179.999 177.584 0.043 0.000 1.175 11 A CA 1.473 53.555 52.037 0.076 0.000 0.628 11 A CB -0.813 18.220 19.000 0.055 0.000 0.814 11 A HN 0.479 nan 8.150 nan 0.000 0.444 12 L N -1.147 120.103 121.223 0.044 0.000 2.017 12 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 12 L C 2.685 179.535 176.870 -0.035 0.000 1.073 12 L CA 2.238 57.084 54.840 0.010 0.000 0.745 12 L CB -0.532 41.538 42.059 0.019 0.000 0.894 12 L HN 0.688 nan 8.230 nan 0.000 0.432 13 H N -0.043 118.909 119.070 -0.196 0.000 2.289 13 H HA -0.238 4.318 4.556 0.000 0.000 0.296 13 H C 1.621 176.799 175.328 -0.251 0.000 1.091 13 H CA 2.408 58.213 56.048 -0.405 0.000 1.274 13 H CB -0.073 29.035 29.762 -1.090 0.000 1.364 13 H HN 0.445 nan 8.280 nan 0.000 0.490 14 D N 0.483 120.816 120.400 -0.111 0.000 2.144 14 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 14 D C 2.317 178.539 176.300 -0.131 0.000 0.978 14 D CA 1.240 55.179 54.000 -0.101 0.000 0.833 14 D CB -0.525 40.310 40.800 0.058 0.000 0.961 14 D HN 0.513 nan 8.370 nan 0.000 0.470 15 A N 0.898 123.667 122.820 -0.086 0.000 1.930 15 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 15 A C 2.028 179.564 177.584 -0.081 0.000 1.175 15 A CA 1.316 53.311 52.037 -0.069 0.000 0.627 15 A CB -0.552 18.425 19.000 -0.038 0.000 0.815 15 A HN 0.177 nan 8.150 nan 0.000 0.443 16 N N 0.186 118.831 118.700 -0.092 0.000 2.142 16 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 16 N C 1.654 177.140 175.510 -0.040 0.000 1.023 16 N CA 1.415 54.463 53.050 -0.002 0.000 0.852 16 N CB -0.165 38.287 38.487 -0.057 0.000 0.998 16 N HN 0.340 nan 8.380 nan 0.000 0.424 17 I N 1.192 121.626 120.570 -0.226 0.000 2.226 17 I HA -0.192 3.976 4.170 -0.002 0.000 0.245 17 I C 2.238 178.293 176.117 -0.103 0.000 1.100 17 I CA 0.898 62.079 61.300 -0.199 0.000 1.374 17 I CB -1.252 36.560 38.000 -0.312 0.000 1.057 17 I HN 0.092 nan 8.210 nan 0.000 0.413 18 S N 0.219 115.854 115.700 -0.109 0.000 2.368 18 S HA -0.219 4.249 4.470 -0.002 0.000 0.225 18 S C 2.112 176.637 174.600 -0.125 0.000 1.030 18 S CA 1.540 59.684 58.200 -0.093 0.000 0.999 18 S CB -0.274 62.876 63.200 -0.083 0.000 0.844 18 S HN 0.408 nan 8.310 nan 0.000 0.459 19 R N -0.510 119.879 120.500 -0.185 0.000 2.075 19 R HA 0.012 4.351 4.340 -0.002 0.000 0.226 19 R C 1.335 177.361 176.300 -0.456 0.000 1.114 19 R CA 1.239 57.112 56.100 -0.378 0.000 0.972 19 R CB -0.118 29.847 30.300 -0.559 0.000 0.869 19 R HN 0.415 nan 8.270 nan 0.000 0.437 20 Y N -0.841 119.421 120.300 -0.063 0.000 2.462 20 Y HA 0.408 4.956 4.550 -0.003 0.000 0.253 20 Y C 0.757 176.627 175.900 -0.049 0.000 1.095 20 Y CA 0.430 58.499 58.100 -0.052 0.000 1.283 20 Y CB 1.290 39.717 38.460 -0.056 0.000 1.138 20 Y HN 0.349 nan 8.280 nan 0.000 0.522 21 G N -0.471 108.364 108.800 0.058 0.000 2.663 21 G HA2 0.404 4.363 3.960 -0.002 0.000 0.686 21 G HA3 0.404 4.363 3.960 -0.002 0.000 0.686 21 G C -0.236 174.671 174.900 0.012 0.000 1.288 21 G CA -0.380 44.733 45.100 0.023 0.000 0.836 21 G HN 0.993 nan 8.290 nan 0.000 0.584 22 G N -1.492 107.312 108.800 0.008 0.000 2.340 22 G HA2 0.476 4.434 3.960 -0.002 0.000 0.527 22 G HA3 0.476 4.434 3.960 -0.002 0.000 0.527 22 G C -0.464 174.451 174.900 0.025 0.000 1.381 22 G CA -0.316 44.793 45.100 0.015 0.000 1.001 22 G HN 1.515 nan 8.290 nan 0.000 0.626 23 L N 2.113 123.369 121.223 0.055 0.000 2.410 23 L HA 0.359 4.698 4.340 -0.002 0.000 0.273 23 L C -1.296 175.640 176.870 0.110 0.000 1.152 23 L CA -1.396 53.489 54.840 0.075 0.000 0.855 23 L CB 0.726 42.837 42.059 0.087 0.000 1.129 23 L HN 0.435 nan 8.230 nan 0.000 0.463 24 P HA 0.381 nan 4.420 nan 0.000 0.276 24 P C -0.030 177.392 177.300 0.203 0.000 1.252 24 P CA 0.084 63.274 63.100 0.149 0.000 0.802 24 P CB 1.413 33.170 31.700 0.095 0.000 1.035 25 G N -0.048 108.919 108.800 0.279 0.000 2.612 25 G HA2 0.029 3.988 3.960 -0.002 0.000 0.686 25 G HA3 0.029 3.988 3.960 -0.002 0.000 0.686 25 G C -1.152 173.874 174.900 0.210 0.000 1.274 25 G CA -0.794 44.431 45.100 0.208 0.000 0.849 25 G HN 0.481 nan 8.290 nan 0.000 0.595 26 M N 0.605 120.270 119.600 0.109 0.000 2.318 26 M HA 0.566 5.045 4.480 -0.002 0.000 0.347 26 M C 1.574 177.859 176.300 -0.024 0.000 1.175 26 M CA -0.024 55.264 55.300 -0.019 0.000 1.075 26 M CB 1.654 34.182 32.600 -0.121 0.000 1.614 26 M HN 0.542 nan 8.290 nan 0.000 0.456 27 S N 0.465 116.128 115.700 -0.060 0.000 2.382 27 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 27 S C 0.143 174.722 174.600 -0.036 0.000 1.027 27 S CA 1.238 59.425 58.200 -0.022 0.000 0.991 27 S CB -0.137 63.058 63.200 -0.008 0.000 0.823 27 S HN 0.791 nan 8.310 nan 0.000 0.469 28 D N -0.167 120.192 120.400 -0.070 0.000 2.861 28 D HA 0.348 4.987 4.640 -0.002 0.000 0.216 28 D C -3.181 173.073 176.300 -0.076 0.000 1.323 28 D CA -1.710 52.255 54.000 -0.059 0.000 0.917 28 D CB 1.306 42.073 40.800 -0.055 0.000 1.582 28 D HN -0.184 nan 8.370 nan 0.000 0.576 29 P HA 0.340 nan 4.420 nan 0.000 0.264 29 P C 0.816 178.084 177.300 -0.053 0.000 1.193 29 P CA 0.642 63.712 63.100 -0.049 0.000 0.763 29 P CB 0.948 32.632 31.700 -0.027 0.000 0.810 30 G N 2.956 111.720 108.800 -0.061 0.000 2.259 30 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 30 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 30 G C 1.347 176.204 174.900 -0.070 0.000 1.001 30 G CA 0.233 45.300 45.100 -0.054 0.000 0.627 30 G HN 0.560 nan 8.290 nan 0.000 0.501 31 R N 0.998 121.440 120.500 -0.097 0.000 2.096 31 R HA 0.226 4.564 4.340 -0.002 0.000 0.235 31 R C 3.007 179.232 176.300 -0.126 0.000 1.127 31 R CA 2.209 58.243 56.100 -0.109 0.000 0.968 31 R CB -0.394 29.829 30.300 -0.128 0.000 0.861 31 R HN 0.665 nan 8.270 nan 0.000 0.440 32 A N 0.869 123.591 122.820 -0.163 0.000 1.865 32 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 32 A C 2.008 179.558 177.584 -0.057 0.000 1.191 32 A CA 1.794 53.750 52.037 -0.134 0.000 0.623 32 A CB -0.665 18.255 19.000 -0.133 0.000 0.826 32 A HN 0.560 nan 8.150 nan 0.000 0.444 33 E N -0.271 119.901 120.200 -0.046 0.000 2.085 33 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 33 E C 2.132 178.710 176.600 -0.037 0.000 0.994 33 E CA 1.172 57.556 56.400 -0.027 0.000 0.801 33 E CB -0.284 29.401 29.700 -0.024 0.000 0.743 33 E HN 0.539 nan 8.360 nan 0.000 0.453 34 A N 0.942 123.733 122.820 -0.048 0.000 1.858 34 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 34 A C 2.191 179.741 177.584 -0.056 0.000 1.190 34 A CA 1.525 53.532 52.037 -0.051 0.000 0.617 34 A CB -0.641 18.328 19.000 -0.051 0.000 0.827 34 A HN 0.341 nan 8.150 nan 0.000 0.443 35 I N -0.225 120.309 120.570 -0.059 0.000 2.202 35 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 35 I C 2.267 178.341 176.117 -0.073 0.000 1.091 35 I CA 0.915 62.178 61.300 -0.063 0.000 1.368 35 I CB -0.237 37.728 38.000 -0.057 0.000 1.058 35 I HN 0.258 nan 8.210 nan 0.000 0.410 36 I N 0.904 121.447 120.570 -0.044 0.000 2.252 36 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 36 I C 2.696 178.769 176.117 -0.073 0.000 1.102 36 I CA 1.721 63.002 61.300 -0.032 0.000 1.385 36 I CB -1.727 36.315 38.000 0.070 0.000 1.064 36 I HN 0.262 nan 8.210 nan 0.000 0.414 37 G N 0.544 109.310 108.800 -0.056 0.000 2.446 37 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 37 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 37 G C 1.989 176.832 174.900 -0.095 0.000 1.168 37 G CA 0.732 45.792 45.100 -0.068 0.000 0.771 37 G HN 0.222 nan 8.290 nan 0.000 0.551 38 R N -0.549 119.894 120.500 -0.095 0.000 2.091 38 R HA -0.041 4.298 4.340 -0.002 0.000 0.238 38 R C 2.918 179.135 176.300 -0.139 0.000 1.136 38 R CA 1.182 57.219 56.100 -0.104 0.000 0.959 38 R CB -1.200 29.045 30.300 -0.092 0.000 0.856 38 R HN 0.358 nan 8.270 nan 0.000 0.437 39 V N 0.953 120.750 119.914 -0.195 0.000 2.295 39 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 39 V C 2.538 178.465 176.094 -0.278 0.000 1.049 39 V CA 2.080 64.201 62.300 -0.299 0.000 1.024 39 V CB -0.569 30.923 31.823 -0.552 0.000 0.648 39 V HN 0.502 nan 8.190 nan 0.000 0.447 40 Q N -0.427 119.211 119.800 -0.271 0.000 2.083 40 Q HA -0.089 4.250 4.340 -0.002 0.000 0.198 40 Q C 2.425 178.316 176.000 -0.182 0.000 0.969 40 Q CA 1.546 57.163 55.803 -0.311 0.000 0.838 40 Q CB -0.409 28.126 28.738 -0.337 0.000 0.900 40 Q HN 0.664 nan 8.270 nan 0.000 0.436 41 A N 1.507 124.254 122.820 -0.121 0.000 1.883 41 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 41 A C 2.049 179.628 177.584 -0.008 0.000 1.186 41 A CA 1.706 53.709 52.037 -0.057 0.000 0.624 41 A CB -0.569 18.393 19.000 -0.063 0.000 0.822 41 A HN 0.262 nan 8.150 nan 0.000 0.444 42 R N -0.403 120.074 120.500 -0.037 0.000 2.081 42 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 42 R C 1.928 178.251 176.300 0.040 0.000 1.131 42 R CA 1.755 57.861 56.100 0.010 0.000 0.960 42 R CB -0.477 29.799 30.300 -0.041 0.000 0.856 42 R HN 0.280 nan 8.270 nan 0.000 0.436 43 V N 1.285 121.193 119.914 -0.010 0.000 2.332 43 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 43 V C 2.535 178.662 176.094 0.055 0.000 1.055 43 V CA 2.049 64.367 62.300 0.029 0.000 1.038 43 V CB -0.778 31.084 31.823 0.065 0.000 0.651 43 V HN 0.587 nan 8.190 nan 0.000 0.450 44 A N -1.153 121.693 122.820 0.044 0.000 1.855 44 A HA -0.254 4.064 4.320 -0.002 0.000 0.215 44 A C 2.167 179.786 177.584 0.058 0.000 1.191 44 A CA 2.046 54.113 52.037 0.051 0.000 0.613 44 A CB -0.813 18.211 19.000 0.040 0.000 0.829 44 A HN 0.610 nan 8.150 nan 0.000 0.442 45 Y N 0.804 121.094 120.300 -0.017 0.000 2.181 45 Y HA -0.150 4.398 4.550 -0.002 0.000 0.288 45 Y C 2.063 177.959 175.900 -0.007 0.000 1.146 45 Y CA 2.213 60.305 58.100 -0.014 0.000 1.164 45 Y CB -0.080 38.366 38.460 -0.022 0.000 0.982 45 Y HN 0.440 nan 8.280 nan 0.000 0.515 46 E N 0.225 120.472 120.200 0.079 0.000 2.502 46 E HA -0.063 4.285 4.350 -0.002 0.000 0.194 46 E C -0.310 176.273 176.600 -0.028 0.000 1.062 46 E CA 0.642 57.052 56.400 0.017 0.000 0.867 46 E CB 0.026 29.778 29.700 0.086 0.000 0.888 46 E HN 0.488 nan 8.360 nan 0.000 0.510 47 E N 0.495 120.679 120.200 -0.028 0.000 2.320 47 E HA -0.218 4.131 4.350 -0.002 0.000 0.234 47 E C -0.587 176.024 176.600 0.018 0.000 1.183 47 E CA 0.168 56.560 56.400 -0.014 0.000 0.713 47 E CB -1.748 27.926 29.700 -0.043 0.000 1.226 47 E HN 0.384 nan 8.360 nan 0.000 0.382 48 I N 1.397 121.991 120.570 0.040 0.000 2.363 48 I HA 0.029 4.197 4.170 -0.002 0.000 0.292 48 I C 1.775 177.935 176.117 0.072 0.000 1.075 48 I CA 0.460 61.791 61.300 0.053 0.000 1.333 48 I CB 0.610 38.641 38.000 0.052 0.000 1.415 48 I HN 0.197 nan 8.210 nan 0.000 0.502 49 T N -0.317 114.276 114.554 0.064 0.000 3.001 49 T HA 0.042 4.391 4.350 -0.002 0.000 0.251 49 T C 0.604 175.346 174.700 0.069 0.000 1.040 49 T CA -0.301 61.838 62.100 0.065 0.000 0.985 49 T CB 0.099 68.995 68.868 0.047 0.000 1.011 49 T HN 0.476 nan 8.240 nan 0.000 0.509 50 D N 1.615 122.063 120.400 0.080 0.000 2.339 50 D HA 0.138 4.777 4.640 -0.002 0.000 0.256 50 D C 1.190 177.545 176.300 0.092 0.000 1.214 50 D CA -0.167 53.892 54.000 0.099 0.000 0.877 50 D CB 0.865 41.742 40.800 0.129 0.000 1.111 50 D HN 0.212 nan 8.370 nan 0.000 0.478 51 L N 3.610 124.836 121.223 0.004 0.000 2.083 51 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 51 L C 1.954 178.786 176.870 -0.063 0.000 1.083 51 L CA 0.912 55.726 54.840 -0.042 0.000 0.752 51 L CB -0.288 41.570 42.059 -0.335 0.000 0.899 51 L HN 0.450 nan 8.230 nan 0.000 0.433 52 F N -0.331 119.718 119.950 0.166 0.000 2.206 52 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 52 F C 2.650 178.512 175.800 0.102 0.000 1.090 52 F CA 0.933 59.017 58.000 0.140 0.000 1.323 52 F CB -0.430 38.635 39.000 0.108 0.000 1.028 52 F HN 0.057 nan 8.300 nan 0.000 0.492 53 E N 0.546 120.881 120.200 0.225 0.000 2.051 53 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 53 E C 2.388 179.022 176.600 0.057 0.000 0.991 53 E CA 1.436 57.912 56.400 0.125 0.000 0.799 53 E CB -0.140 29.617 29.700 0.096 0.000 0.748 53 E HN 0.209 nan 8.360 nan 0.000 0.449 54 V N 1.476 121.409 119.914 0.033 0.000 2.295 54 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 54 V C 2.626 178.590 176.094 -0.216 0.000 1.049 54 V CA 2.022 64.254 62.300 -0.114 0.000 1.024 54 V CB -0.942 30.811 31.823 -0.117 0.000 0.648 54 V HN 0.339 nan 8.190 nan 0.000 0.447 55 S N 1.672 117.295 115.700 -0.127 0.000 2.365 55 S HA -0.257 4.211 4.470 -0.002 0.000 0.225 55 S C 2.136 176.783 174.600 0.078 0.000 1.039 55 S CA 1.604 59.808 58.200 0.006 0.000 1.033 55 S CB -0.865 62.480 63.200 0.241 0.000 0.887 55 S HN 0.639 nan 8.310 nan 0.000 0.447 56 A N 1.835 124.712 122.820 0.095 0.000 1.933 56 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 56 A C 2.434 180.036 177.584 0.030 0.000 1.175 56 A CA 2.101 54.185 52.037 0.080 0.000 0.628 56 A CB -1.634 17.419 19.000 0.088 0.000 0.814 56 A HN 0.601 nan 8.150 nan 0.000 0.444 57 T N -1.277 113.264 114.554 -0.023 0.000 2.777 57 T HA -0.139 4.209 4.350 -0.002 0.000 0.266 57 T C 1.731 176.357 174.700 -0.122 0.000 1.040 57 T CA 1.684 63.726 62.100 -0.096 0.000 1.141 57 T CB -0.468 68.299 68.868 -0.167 0.000 0.868 57 T HN 0.530 nan 8.240 nan 0.000 0.444 58 Y N 1.095 121.319 120.300 -0.126 0.000 2.128 58 Y HA -0.062 4.483 4.550 -0.007 0.000 0.284 58 Y C 2.310 178.183 175.900 -0.044 0.000 1.154 58 Y CA 0.840 58.882 58.100 -0.096 0.000 1.149 58 Y CB -0.613 37.763 38.460 -0.140 0.000 0.976 58 Y HN 0.109 nan 8.280 nan 0.000 0.505 59 L N -0.907 120.397 121.223 0.134 0.000 1.989 59 L HA -0.236 4.102 4.340 -0.002 0.000 0.211 59 L C 2.200 179.096 176.870 0.043 0.000 1.071 59 L CA 1.364 56.253 54.840 0.083 0.000 0.749 59 L CB -0.521 41.582 42.059 0.073 0.000 0.890 59 L HN 0.044 nan 8.230 nan 0.000 0.431 60 V N 0.086 120.014 119.914 0.024 0.000 2.343 60 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 60 V C 2.772 178.860 176.094 -0.011 0.000 1.051 60 V CA 1.678 63.980 62.300 0.003 0.000 1.036 60 V CB -1.141 30.681 31.823 -0.001 0.000 0.654 60 V HN 0.606 nan 8.190 nan 0.000 0.451 61 A N -0.270 122.538 122.820 -0.021 0.000 1.902 61 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 61 A C 2.398 179.972 177.584 -0.016 0.000 1.181 61 A CA 2.614 54.631 52.037 -0.034 0.000 0.623 61 A CB -0.894 18.059 19.000 -0.079 0.000 0.818 61 A HN 0.509 nan 8.150 nan 0.000 0.443 62 T N -0.136 114.428 114.554 0.017 0.000 2.851 62 T HA 0.136 4.485 4.350 -0.002 0.000 0.262 62 T C 2.242 176.926 174.700 -0.025 0.000 1.043 62 T CA 1.183 63.304 62.100 0.034 0.000 1.140 62 T CB -0.363 68.573 68.868 0.113 0.000 0.872 62 T HN 0.568 nan 8.240 nan 0.000 0.446 63 A N 1.813 124.613 122.820 -0.034 0.000 1.978 63 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 63 A C 2.279 179.743 177.584 -0.200 0.000 1.170 63 A CA 1.255 53.238 52.037 -0.090 0.000 0.636 63 A CB -0.345 18.628 19.000 -0.045 0.000 0.810 63 A HN 0.392 nan 8.150 nan 0.000 0.448 64 R N -1.302 119.118 120.500 -0.133 0.000 2.312 64 R HA 0.075 4.413 4.340 -0.002 0.000 0.205 64 R C 1.955 178.224 176.300 -0.051 0.000 0.904 64 R CA 0.516 56.556 56.100 -0.100 0.000 1.052 64 R CB -0.010 30.296 30.300 0.011 0.000 1.014 64 R HN 0.480 nan 8.270 nan 0.000 0.503 65 G N -0.395 108.350 108.800 -0.093 0.000 2.683 65 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.213 65 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.213 65 G C -0.171 174.788 174.900 0.098 0.000 1.142 65 G CA -0.165 44.944 45.100 0.015 0.000 0.793 65 G HN 0.311 nan 8.290 nan 0.000 0.534 66 Y N -0.626 119.664 120.300 -0.016 0.000 3.108 66 Y HA -0.213 4.335 4.550 -0.004 0.000 0.208 66 Y C 1.727 177.560 175.900 -0.111 0.000 1.245 66 Y CA 0.036 58.123 58.100 -0.022 0.000 1.171 66 Y CB -2.200 36.251 38.460 -0.014 0.000 1.331 66 Y HN 0.286 nan 8.280 nan 0.000 0.534 67 I N -1.589 118.888 120.570 -0.154 0.000 2.394 67 I HA -0.190 3.978 4.170 -0.002 0.000 0.251 67 I C 0.848 176.557 176.117 -0.679 0.000 1.136 67 I CA 1.099 62.098 61.300 -0.503 0.000 1.425 67 I CB -0.120 37.381 38.000 -0.831 0.000 1.079 67 I HN 0.069 nan 8.210 nan 0.000 0.425 68 F N -0.513 119.391 119.950 -0.076 0.000 2.556 68 F HA 0.310 4.837 4.527 0.000 0.000 0.327 68 F C 1.167 176.979 175.800 0.021 0.000 1.059 68 F CA -0.868 57.057 58.000 -0.126 0.000 0.953 68 F CB 0.522 39.313 39.000 -0.348 0.000 1.227 68 F HN -0.273 nan 8.300 nan 0.000 0.478 69 N N -0.373 118.477 118.700 0.249 0.000 2.309 69 N HA -0.107 4.632 4.740 -0.002 0.000 0.182 69 N C -0.550 175.089 175.510 0.215 0.000 1.018 69 N CA 1.008 54.177 53.050 0.197 0.000 0.876 69 N CB 0.135 38.719 38.487 0.161 0.000 0.972 69 N HN 0.471 nan 8.380 nan 0.000 0.434 70 D N -2.693 117.876 120.400 0.281 0.000 2.622 70 D HA 0.409 5.048 4.640 -0.002 0.000 0.255 70 D C -0.965 175.485 176.300 0.250 0.000 1.246 70 D CA -0.007 54.123 54.000 0.216 0.000 0.795 70 D CB 1.168 42.058 40.800 0.149 0.000 1.369 70 D HN 0.009 nan 8.370 nan 0.000 0.425 71 A N 1.542 124.435 122.820 0.122 0.000 2.872 71 A HA -0.252 4.067 4.320 -0.002 0.000 0.273 71 A C 1.184 178.826 177.584 0.097 0.000 1.442 71 A CA 1.184 53.252 52.037 0.052 0.000 0.801 71 A CB -2.211 16.743 19.000 -0.077 0.000 1.031 71 A HN 0.597 nan 8.150 nan 0.000 0.582 72 N N -0.114 118.663 118.700 0.129 0.000 2.120 72 N HA -0.138 4.600 4.740 -0.002 0.000 0.188 72 N C 1.648 177.181 175.510 0.038 0.000 1.024 72 N CA 1.807 54.932 53.050 0.126 0.000 0.852 72 N CB -0.200 38.297 38.487 0.018 0.000 1.003 72 N HN 0.840 nan 8.380 nan 0.000 0.424 73 K N 1.026 121.423 120.400 -0.004 0.000 2.025 73 K HA -0.009 4.310 4.320 -0.002 0.000 0.207 73 K C 2.229 178.818 176.600 -0.018 0.000 1.049 73 K CA 0.799 57.075 56.287 -0.019 0.000 0.933 73 K CB -0.076 32.408 32.500 -0.026 0.000 0.714 73 K HN 0.115 nan 8.250 nan 0.000 0.438 74 R N 0.281 120.761 120.500 -0.033 0.000 2.091 74 R HA -0.105 4.233 4.340 -0.002 0.000 0.238 74 R C 2.321 178.597 176.300 -0.041 0.000 1.136 74 R CA 1.864 57.925 56.100 -0.064 0.000 0.959 74 R CB -0.406 29.832 30.300 -0.105 0.000 0.856 74 R HN 0.200 nan 8.270 nan 0.000 0.437 75 T N 0.558 115.103 114.554 -0.015 0.000 2.821 75 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 75 T C 1.875 176.602 174.700 0.044 0.000 1.046 75 T CA 1.154 63.257 62.100 0.005 0.000 1.139 75 T CB -0.172 68.695 68.868 -0.001 0.000 0.871 75 T HN 0.368 nan 8.240 nan 0.000 0.454 76 A N 1.651 124.502 122.820 0.051 0.000 1.865 76 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 76 A C 2.242 179.850 177.584 0.039 0.000 1.191 76 A CA 1.504 53.575 52.037 0.057 0.000 0.623 76 A CB -0.962 18.058 19.000 0.033 0.000 0.826 76 A HN 0.399 nan 8.150 nan 0.000 0.444 77 L N 0.708 121.939 121.223 0.014 0.000 1.994 77 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 77 L C 1.995 178.861 176.870 -0.007 0.000 1.071 77 L CA 2.395 57.238 54.840 0.005 0.000 0.745 77 L CB -0.893 41.159 42.059 -0.013 0.000 0.892 77 L HN 0.430 nan 8.230 nan 0.000 0.431 78 N N -0.998 117.689 118.700 -0.021 0.000 2.166 78 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 78 N C 1.757 177.252 175.510 -0.026 0.000 1.019 78 N CA 1.559 54.591 53.050 -0.030 0.000 0.856 78 N CB -0.066 38.403 38.487 -0.030 0.000 0.993 78 N HN 0.390 nan 8.380 nan 0.000 0.426 79 S N 1.047 116.741 115.700 -0.009 0.000 2.371 79 S HA -0.009 4.460 4.470 -0.002 0.000 0.224 79 S C 2.218 176.787 174.600 -0.052 0.000 1.029 79 S CA 0.879 59.062 58.200 -0.030 0.000 0.978 79 S CB -0.176 63.026 63.200 0.003 0.000 0.833 79 S HN 0.437 nan 8.310 nan 0.000 0.466 80 A N 1.181 124.002 122.820 0.001 0.000 1.908 80 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 80 A C 1.988 179.602 177.584 0.050 0.000 1.181 80 A CA 1.378 53.441 52.037 0.043 0.000 0.627 80 A CB -0.565 18.482 19.000 0.078 0.000 0.818 80 A HN 0.388 nan 8.150 nan 0.000 0.445 81 L N -1.350 119.860 121.223 -0.023 0.000 2.209 81 L HA 0.028 4.367 4.340 -0.002 0.000 0.207 81 L C 2.244 179.044 176.870 -0.117 0.000 1.094 81 L CA 1.042 55.817 54.840 -0.108 0.000 0.790 81 L CB -0.732 41.229 42.059 -0.163 0.000 0.932 81 L HN 0.427 nan 8.230 nan 0.000 0.447 82 L N -1.044 120.131 121.223 -0.080 0.000 2.042 82 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 82 L C 2.403 179.202 176.870 -0.118 0.000 1.076 82 L CA 1.706 56.491 54.840 -0.091 0.000 0.749 82 L CB -0.822 41.196 42.059 -0.068 0.000 0.893 82 L HN 0.267 nan 8.230 nan 0.000 0.432 83 F N -0.301 119.505 119.950 -0.240 0.000 2.065 83 F HA -0.271 4.253 4.527 -0.004 0.000 0.298 83 F C 2.097 177.761 175.800 -0.226 0.000 1.112 83 F CA 2.072 59.904 58.000 -0.281 0.000 1.212 83 F CB -0.442 38.328 39.000 -0.385 0.000 0.975 83 F HN 0.069 nan 8.300 nan 0.000 0.476 84 L N 0.075 121.161 121.223 -0.228 0.000 2.012 84 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 84 L C 2.784 179.444 176.870 -0.351 0.000 1.073 84 L CA 1.871 56.507 54.840 -0.340 0.000 0.748 84 L CB -0.794 41.147 42.059 -0.197 0.000 0.891 84 L HN 0.143 nan 8.230 nan 0.000 0.431 85 R N 0.321 120.663 120.500 -0.263 0.000 2.091 85 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 85 R C 2.460 178.630 176.300 -0.218 0.000 1.136 85 R CA 1.467 57.444 56.100 -0.205 0.000 0.959 85 R CB -0.083 30.125 30.300 -0.154 0.000 0.856 85 R HN 0.308 nan 8.270 nan 0.000 0.437 86 R N -0.114 120.225 120.500 -0.269 0.000 2.152 86 R HA -0.026 4.313 4.340 -0.002 0.000 0.232 86 R C 1.061 177.182 176.300 -0.299 0.000 1.117 86 R CA 0.939 56.887 56.100 -0.254 0.000 0.981 86 R CB -0.203 29.939 30.300 -0.264 0.000 0.870 86 R HN 0.345 nan 8.270 nan 0.000 0.451 87 N N 0.001 118.442 118.700 -0.432 0.000 2.313 87 N HA 0.031 4.770 4.740 -0.002 0.000 0.207 87 N C 0.558 175.906 175.510 -0.270 0.000 1.141 87 N CA 0.728 53.535 53.050 -0.406 0.000 0.830 87 N CB 1.307 39.414 38.487 -0.633 0.000 1.008 87 N HN 0.393 nan 8.380 nan 0.000 0.481 88 G N 0.170 108.845 108.800 -0.209 0.000 2.141 88 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.242 88 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.242 88 G C -0.035 174.805 174.900 -0.100 0.000 0.982 88 G CA -0.127 44.896 45.100 -0.129 0.000 0.662 88 G HN 0.185 nan 8.290 nan 0.000 0.527 89 V N 2.372 122.202 119.914 -0.140 0.000 2.385 89 V HA 0.491 4.610 4.120 -0.002 0.000 0.269 89 V C 0.906 176.969 176.094 -0.051 0.000 1.043 89 V CA 0.057 62.316 62.300 -0.069 0.000 0.906 89 V CB 1.186 32.941 31.823 -0.115 0.000 0.995 89 V HN 0.852 nan 8.190 nan 0.000 0.467 90 Q N 4.169 123.991 119.800 0.038 0.000 2.311 90 Q HA 0.470 4.809 4.340 -0.002 0.000 0.272 90 Q C -0.351 175.678 176.000 0.048 0.000 1.012 90 Q CA -0.461 55.382 55.803 0.066 0.000 0.891 90 Q CB 0.923 29.745 28.738 0.141 0.000 1.201 90 Q HN 1.189 nan 8.270 nan 0.000 0.391 91 V N -0.262 119.608 119.914 -0.073 0.000 2.919 91 V HA 0.996 5.115 4.120 -0.002 0.000 0.316 91 V C -0.396 175.695 176.094 -0.004 0.000 1.077 91 V CA -1.319 60.748 62.300 -0.388 0.000 0.977 91 V CB 1.368 32.846 31.823 -0.575 0.000 1.039 91 V HN 1.185 nan 8.190 nan 0.000 0.441 92 F N -0.937 119.034 119.950 0.036 0.000 2.686 92 F HA 0.736 5.263 4.527 -0.001 0.000 0.311 92 F C -0.781 175.131 175.800 0.187 0.000 1.128 92 F CA -1.034 57.040 58.000 0.124 0.000 0.946 92 F CB 0.998 40.093 39.000 0.158 0.000 1.336 92 F HN 0.555 nan 8.300 nan 0.000 0.457 93 D N 1.121 121.705 120.400 0.308 0.000 2.372 93 D HA 0.411 5.050 4.640 -0.002 0.000 0.243 93 D C -0.794 175.674 176.300 0.279 0.000 1.121 93 D CA 0.572 54.692 54.000 0.201 0.000 0.898 93 D CB 1.658 42.537 40.800 0.132 0.000 1.202 93 D HN 0.762 nan 8.370 nan 0.000 0.428 94 S N 2.243 118.042 115.700 0.166 0.000 2.541 94 S HA 0.500 4.969 4.470 -0.002 0.000 0.280 94 S C -2.242 172.401 174.600 0.072 0.000 1.112 94 S CA -1.188 57.094 58.200 0.137 0.000 0.925 94 S CB 2.015 65.260 63.200 0.075 0.000 1.067 94 S HN 0.256 nan 8.310 nan 0.000 0.479 95 P HA 0.038 nan 4.420 nan 0.000 0.234 95 P C 0.474 177.784 177.300 0.017 0.000 1.167 95 P CA 0.701 63.820 63.100 0.032 0.000 0.763 95 P CB 0.046 31.762 31.700 0.028 0.000 0.835 96 E N -0.375 119.833 120.200 0.012 0.000 2.371 96 E HA 0.036 4.384 4.350 -0.002 0.000 0.194 96 E C 1.943 178.544 176.600 0.002 0.000 1.012 96 E CA 0.177 56.577 56.400 -0.001 0.000 0.860 96 E CB -0.274 29.415 29.700 -0.018 0.000 0.811 96 E HN 0.312 nan 8.360 nan 0.000 0.502 97 L N 0.692 121.922 121.223 0.012 0.000 2.093 97 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 97 L C 2.608 179.482 176.870 0.007 0.000 1.085 97 L CA 0.949 55.800 54.840 0.018 0.000 0.755 97 L CB -0.508 41.570 42.059 0.033 0.000 0.904 97 L HN 0.140 nan 8.230 nan 0.000 0.435 98 A N 0.282 123.101 122.820 -0.001 0.000 1.865 98 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 98 A C 1.946 179.528 177.584 -0.004 0.000 1.191 98 A CA 2.093 54.125 52.037 -0.009 0.000 0.623 98 A CB -0.600 18.393 19.000 -0.012 0.000 0.826 98 A HN 0.358 nan 8.150 nan 0.000 0.444 99 D N -0.511 119.889 120.400 -0.001 0.000 2.178 99 D HA -0.110 4.529 4.640 -0.002 0.000 0.201 99 D C 1.823 178.124 176.300 0.003 0.000 0.980 99 D CA 1.141 55.142 54.000 0.001 0.000 0.842 99 D CB -0.389 40.412 40.800 0.001 0.000 0.948 99 D HN 0.339 nan 8.370 nan 0.000 0.472 100 L N 0.899 122.125 121.223 0.004 0.000 2.017 100 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 100 L C 2.132 179.008 176.870 0.009 0.000 1.073 100 L CA 1.779 56.623 54.840 0.007 0.000 0.745 100 L CB -0.899 41.167 42.059 0.011 0.000 0.894 100 L HN -0.069 nan 8.230 nan 0.000 0.432 101 T N -1.273 113.286 114.554 0.007 0.000 2.812 101 T HA -0.117 4.232 4.350 -0.002 0.000 0.264 101 T C 1.978 176.677 174.700 -0.001 0.000 1.042 101 T CA 1.447 63.550 62.100 0.004 0.000 1.140 101 T CB -0.369 68.499 68.868 -0.001 0.000 0.870 101 T HN 0.189 nan 8.240 nan 0.000 0.445 102 V N 1.655 121.568 119.914 -0.001 0.000 2.287 102 V HA -0.136 3.982 4.120 -0.002 0.000 0.248 102 V C 2.897 178.995 176.094 0.007 0.000 1.053 102 V CA 2.062 64.363 62.300 0.002 0.000 1.027 102 V CB -1.407 30.419 31.823 0.005 0.000 0.646 102 V HN 0.599 nan 8.190 nan 0.000 0.447 103 G N -0.552 108.253 108.800 0.007 0.000 2.422 103 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 103 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 103 G C 1.756 176.662 174.900 0.011 0.000 1.146 103 G CA 1.074 46.180 45.100 0.010 0.000 0.769 103 G HN 0.621 nan 8.290 nan 0.000 0.547 104 A N 1.179 124.004 122.820 0.008 0.000 1.902 104 A HA 0.288 4.607 4.320 -0.002 0.000 0.217 104 A C 2.816 180.402 177.584 0.002 0.000 1.181 104 A CA 2.197 54.239 52.037 0.008 0.000 0.623 104 A CB -0.778 18.228 19.000 0.009 0.000 0.818 104 A HN 0.778 nan 8.150 nan 0.000 0.443 105 A N -0.300 122.516 122.820 -0.006 0.000 1.933 105 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 105 A C 2.291 179.885 177.584 0.017 0.000 1.175 105 A CA 2.320 54.343 52.037 -0.023 0.000 0.628 105 A CB -1.207 17.768 19.000 -0.042 0.000 0.814 105 A HN 0.776 nan 8.150 nan 0.000 0.444 106 T N -4.419 110.153 114.554 0.029 0.000 3.129 106 T HA 0.389 4.738 4.350 -0.002 0.000 0.251 106 T C 1.392 176.117 174.700 0.043 0.000 1.117 106 T CA 1.065 63.194 62.100 0.048 0.000 1.034 106 T CB 0.047 68.938 68.868 0.038 0.000 0.968 106 T HN 1.683 nan 8.240 nan 0.000 0.526 107 G N 0.286 109.106 108.800 0.033 0.000 2.159 107 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.256 107 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.256 107 G C 0.730 175.642 174.900 0.020 0.000 0.977 107 G CA 0.920 46.036 45.100 0.027 0.000 0.652 107 G HN 0.888 nan 8.290 nan 0.000 0.531 108 E N -0.439 119.772 120.200 0.018 0.000 2.230 108 E HA 0.538 4.887 4.350 -0.002 0.000 0.192 108 E C 1.151 177.758 176.600 0.011 0.000 0.987 108 E CA 1.119 57.528 56.400 0.014 0.000 0.841 108 E CB 0.042 29.750 29.700 0.014 0.000 0.783 108 E HN 0.882 nan 8.360 nan 0.000 0.481 109 I N 1.607 122.184 120.570 0.012 0.000 2.389 109 I HA 0.293 4.461 4.170 -0.002 0.000 0.288 109 I C 0.400 176.524 176.117 0.012 0.000 0.999 109 I CA -1.074 60.233 61.300 0.011 0.000 1.129 109 I CB 2.183 40.189 38.000 0.010 0.000 1.288 109 I HN 0.225 nan 8.210 nan 0.000 0.444 110 S N 4.711 120.418 115.700 0.012 0.000 2.608 110 S HA 0.221 4.690 4.470 -0.002 0.000 0.261 110 S C 1.228 175.837 174.600 0.016 0.000 1.314 110 S CA -0.747 57.460 58.200 0.012 0.000 0.992 110 S CB 1.546 64.753 63.200 0.011 0.000 0.935 110 S HN 0.387 nan 8.310 nan 0.000 0.564 111 V N 1.620 121.543 119.914 0.014 0.000 2.252 111 V HA -0.190 3.928 4.120 -0.002 0.000 0.249 111 V C 2.986 179.099 176.094 0.030 0.000 1.056 111 V CA 2.526 64.837 62.300 0.019 0.000 1.022 111 V CB -1.493 30.335 31.823 0.008 0.000 0.641 111 V HN 1.057 nan 8.190 nan 0.000 0.445 112 S N -0.406 115.309 115.700 0.026 0.000 2.365 112 S HA -0.241 4.228 4.470 -0.002 0.000 0.225 112 S C 2.177 176.793 174.600 0.027 0.000 1.039 112 S CA 2.308 60.526 58.200 0.030 0.000 1.033 112 S CB -0.340 62.873 63.200 0.023 0.000 0.887 112 S HN 0.662 nan 8.310 nan 0.000 0.447 113 S N 0.493 116.205 115.700 0.020 0.000 2.368 113 S HA -0.027 4.442 4.470 -0.002 0.000 0.224 113 S C 1.916 176.526 174.600 0.016 0.000 1.029 113 S CA 1.201 59.409 58.200 0.013 0.000 0.988 113 S CB -0.468 62.737 63.200 0.008 0.000 0.838 113 S HN 0.422 nan 8.310 nan 0.000 0.462 114 V N 2.253 122.184 119.914 0.027 0.000 2.332 114 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 114 V C 2.690 178.821 176.094 0.062 0.000 1.055 114 V CA 1.748 64.073 62.300 0.040 0.000 1.038 114 V CB -1.247 30.604 31.823 0.047 0.000 0.651 114 V HN 0.546 nan 8.190 nan 0.000 0.450 115 A N -0.263 122.603 122.820 0.077 0.000 1.933 115 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 115 A C 2.008 179.623 177.584 0.051 0.000 1.175 115 A CA 2.036 54.145 52.037 0.121 0.000 0.628 115 A CB -0.623 18.458 19.000 0.136 0.000 0.814 115 A HN 0.541 nan 8.150 nan 0.000 0.444 116 D N -0.609 119.798 120.400 0.011 0.000 2.117 116 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 116 D C 2.010 178.260 176.300 -0.083 0.000 0.987 116 D CA 1.864 55.841 54.000 -0.039 0.000 0.829 116 D CB -0.514 40.272 40.800 -0.024 0.000 0.961 116 D HN 0.423 nan 8.370 nan 0.000 0.460 117 T N 1.063 115.585 114.554 -0.055 0.000 2.770 117 T HA -0.014 4.334 4.350 -0.002 0.000 0.263 117 T C 2.259 176.881 174.700 -0.129 0.000 1.039 117 T CA 0.403 62.455 62.100 -0.081 0.000 1.142 117 T CB -0.218 68.625 68.868 -0.043 0.000 0.868 117 T HN 0.108 nan 8.240 nan 0.000 0.435 118 L N 0.603 121.800 121.223 -0.044 0.000 2.079 118 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 118 L C 2.874 179.557 176.870 -0.312 0.000 1.081 118 L CA 1.375 56.238 54.840 0.039 0.000 0.752 118 L CB -0.518 41.749 42.059 0.346 0.000 0.896 118 L HN 0.171 nan 8.230 nan 0.000 0.433 119 R N 0.479 120.619 120.500 -0.600 0.000 2.075 119 R HA -0.199 4.140 4.340 -0.002 0.000 0.232 119 R C 2.504 178.448 176.300 -0.593 0.000 1.126 119 R CA 1.512 56.928 56.100 -1.140 0.000 0.963 119 R CB -0.126 29.753 30.300 -0.701 0.000 0.858 119 R HN 0.238 nan 8.270 nan 0.000 0.435 120 R N 0.489 120.778 120.500 -0.352 0.000 2.073 120 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 120 R C 2.236 178.377 176.300 -0.264 0.000 1.134 120 R CA 1.582 57.539 56.100 -0.239 0.000 0.952 120 R CB -0.348 29.852 30.300 -0.166 0.000 0.850 120 R HN 0.255 nan 8.270 nan 0.000 0.433 121 L N -0.686 120.293 121.223 -0.407 0.000 2.017 121 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 121 L C 1.551 178.061 176.870 -0.601 0.000 1.073 121 L CA 1.354 55.807 54.840 -0.645 0.000 0.745 121 L CB -0.213 41.122 42.059 -1.205 0.000 0.894 121 L HN 0.297 nan 8.230 nan 0.000 0.432 122 Y N -1.374 118.883 120.300 -0.072 0.000 2.453 122 Y HA 0.335 4.885 4.550 -0.001 0.000 0.247 122 Y C 1.396 177.401 175.900 0.176 0.000 1.124 122 Y CA -0.503 57.645 58.100 0.081 0.000 1.243 122 Y CB -0.451 38.092 38.460 0.138 0.000 1.213 122 Y HN -0.056 nan 8.280 nan 0.000 0.523 123 G N 0.000 108.813 108.800 0.021 0.000 5.446 123 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 123 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 123 G CA 0.000 45.160 45.100 0.100 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925