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 3m5j_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR IQIDSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.028 3.960 0.113 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 L N 0.053 121.265 121.223 -0.017 0.000 2.275 2 L HA 0.091 4.499 4.340 0.113 0.000 0.215 2 L C 1.857 178.489 176.870 -0.396 0.000 1.119 2 L CA 1.137 55.831 54.840 -0.243 0.000 0.790 2 L CB -0.204 41.608 42.059 -0.411 0.000 0.919 2 L HN 0.520 nan 8.230 nan 0.000 0.443 3 F N -1.170 118.774 119.950 -0.010 0.000 2.720 3 F HA 0.294 4.868 4.527 0.078 0.000 0.301 3 F C 1.822 177.633 175.800 0.018 0.000 1.103 3 F CA 0.461 58.464 58.000 0.006 0.000 1.291 3 F CB 0.197 39.196 39.000 -0.001 0.000 1.086 3 F HN 0.057 nan 8.300 nan 0.000 0.592 4 G N 0.446 109.312 108.800 0.109 0.000 2.148 4 G HA2 -0.309 3.719 3.960 0.113 0.000 0.254 4 G HA3 -0.309 3.719 3.960 0.113 0.000 0.254 4 G C 1.065 175.906 174.900 -0.098 0.000 0.981 4 G CA 0.486 45.620 45.100 0.056 0.000 0.670 4 G HN 0.570 nan 8.290 nan 0.000 0.528 5 A N -0.208 122.470 122.820 -0.236 0.000 1.878 5 A HA 0.651 5.038 4.320 0.113 0.000 0.215 5 A C 1.244 178.483 177.584 -0.575 0.000 1.310 5 A CA 0.852 52.441 52.037 -0.747 0.000 0.612 5 A CB -0.067 18.645 19.000 -0.480 0.000 0.989 5 A HN 0.754 nan 8.150 nan 0.000 0.472 6 I N 0.202 120.588 120.570 -0.307 0.000 2.598 6 I HA 0.244 4.482 4.170 0.113 0.000 0.284 6 I C 1.240 177.244 176.117 -0.189 0.000 1.140 6 I CA 0.698 61.859 61.300 -0.232 0.000 1.420 6 I CB 0.639 38.559 38.000 -0.134 0.000 1.387 6 I HN 0.662 nan 8.210 nan 0.000 0.553 7 A N 4.342 127.047 122.820 -0.192 0.000 2.826 7 A HA -0.166 4.221 4.320 0.113 0.000 0.274 7 A C 0.885 178.390 177.584 -0.131 0.000 1.443 7 A CA 1.101 53.054 52.037 -0.141 0.000 0.833 7 A CB -2.098 16.841 19.000 -0.101 0.000 1.023 7 A HN 1.033 nan 8.150 nan 0.000 0.600 8 G N -1.217 107.467 108.800 -0.193 0.000 3.054 8 G HA2 0.503 4.531 3.960 0.113 0.000 0.201 8 G HA3 0.503 4.531 3.960 0.113 0.000 0.201 8 G C 0.689 175.514 174.900 -0.126 0.000 1.694 8 G CA 0.291 45.303 45.100 -0.147 0.000 0.742 8 G HN 1.101 nan 8.290 nan 0.000 0.790 9 F N 0.710 120.593 119.950 -0.111 0.000 2.407 9 F HA 0.452 5.057 4.527 0.130 0.000 0.299 9 F C 0.823 176.544 175.800 -0.132 0.000 1.097 9 F CA -0.484 57.441 58.000 -0.124 0.000 1.422 9 F CB -0.410 38.495 39.000 -0.157 0.000 1.067 9 F HN -0.130 nan 8.300 nan 0.000 0.539 10 I N 1.895 122.152 120.570 -0.523 0.000 2.337 10 I HA 0.075 4.312 4.170 0.113 0.000 0.291 10 I C 1.445 177.434 176.117 -0.213 0.000 1.046 10 I CA -0.177 60.920 61.300 -0.338 0.000 1.324 10 I CB 1.214 38.916 38.000 -0.496 0.000 1.409 10 I HN 0.079 nan 8.210 nan 0.000 0.494 11 E N 6.447 126.585 120.200 -0.103 0.000 2.021 11 E HA -0.201 4.217 4.350 0.113 0.000 0.200 11 E C 0.250 176.793 176.600 -0.096 0.000 1.015 11 E CA 1.706 58.066 56.400 -0.066 0.000 0.824 11 E CB 0.254 29.948 29.700 -0.010 0.000 0.762 11 E HN 0.814 nan 8.360 nan 0.000 0.454 12 N N -1.852 116.782 118.700 -0.110 0.000 2.853 12 N HA 0.303 5.111 4.740 0.113 0.000 0.258 12 N C -0.379 174.999 175.510 -0.222 0.000 1.444 12 N CA -0.376 52.599 53.050 -0.125 0.000 0.837 12 N CB 0.957 39.413 38.487 -0.051 0.000 1.489 12 N HN 0.147 nan 8.380 nan 0.000 0.529 13 G N -0.839 107.837 108.800 -0.207 0.000 2.537 13 G HA2 0.372 4.400 3.960 0.113 0.000 0.273 13 G HA3 0.372 4.400 3.960 0.113 0.000 0.273 13 G C -0.957 173.880 174.900 -0.105 0.000 1.189 13 G CA -0.550 44.380 45.100 -0.283 0.000 0.881 13 G HN 0.417 nan 8.290 nan 0.000 0.535 14 W N 0.530 121.790 121.300 -0.066 0.000 2.314 14 W HA 0.398 5.128 4.660 0.116 0.000 0.310 14 W C 0.781 177.265 176.519 -0.059 0.000 1.075 14 W CA -0.994 56.321 57.345 -0.049 0.000 1.253 14 W CB 0.724 30.166 29.460 -0.030 0.000 1.238 14 W HN 0.777 nan 8.180 nan 0.000 0.440 15 E N 1.537 121.831 120.200 0.156 0.000 2.285 15 E HA -0.059 4.359 4.350 0.113 0.000 0.194 15 E C 2.092 178.728 176.600 0.060 0.000 0.997 15 E CA 0.737 57.175 56.400 0.063 0.000 0.845 15 E CB 0.172 29.890 29.700 0.029 0.000 0.782 15 E HN 0.647 nan 8.360 nan 0.000 0.491 16 G N 0.947 109.793 108.800 0.077 0.000 2.650 16 G HA2 -0.118 3.909 3.960 0.113 0.000 0.214 16 G HA3 -0.118 3.909 3.960 0.113 0.000 0.214 16 G C 0.605 175.541 174.900 0.061 0.000 1.136 16 G CA -0.179 44.944 45.100 0.038 0.000 0.789 16 G HN 0.080 nan 8.290 nan 0.000 0.536 17 L N 2.202 123.500 121.223 0.125 0.000 2.401 17 L HA 0.390 4.798 4.340 0.113 0.000 0.283 17 L C 1.261 178.182 176.870 0.085 0.000 1.151 17 L CA -0.309 54.616 54.840 0.142 0.000 0.942 17 L CB 0.212 42.426 42.059 0.259 0.000 1.283 17 L HN 0.302 nan 8.230 nan 0.000 0.442 18 I N 0.127 120.740 120.570 0.071 0.000 3.941 18 I HA 0.234 4.472 4.170 0.113 0.000 0.321 18 I C 0.933 177.096 176.117 0.077 0.000 1.284 18 I CA 0.169 61.501 61.300 0.053 0.000 1.226 18 I CB -0.152 37.871 38.000 0.038 0.000 1.045 18 I HN 0.530 nan 8.210 nan 0.000 0.420 19 N N 1.935 120.695 118.700 0.100 0.000 2.314 19 N HA 0.361 5.169 4.740 0.113 0.000 0.200 19 N C 0.408 176.011 175.510 0.154 0.000 1.135 19 N CA 0.439 53.560 53.050 0.120 0.000 0.835 19 N CB 0.692 39.248 38.487 0.116 0.000 0.989 19 N HN 0.508 nan 8.380 nan 0.000 0.478 20 G N -1.401 107.500 108.800 0.168 0.000 2.349 20 G HA2 0.241 4.268 3.960 0.113 0.000 0.294 20 G HA3 0.241 4.268 3.960 0.113 0.000 0.294 20 G C -1.128 173.913 174.900 0.234 0.000 1.380 20 G CA -0.818 44.414 45.100 0.219 0.000 0.811 20 G HN 0.032 nan 8.290 nan 0.000 0.519 21 W N -0.441 120.752 121.300 -0.177 0.000 2.539 21 W HA 0.387 5.112 4.660 0.108 0.000 0.281 21 W C 0.360 176.484 176.519 -0.658 0.000 1.220 21 W CA 0.361 57.423 57.345 -0.472 0.000 1.332 21 W CB -0.118 28.943 29.460 -0.666 0.000 1.095 21 W HN 0.384 nan 8.180 nan 0.000 0.571 22 Y N -0.676 119.726 120.300 0.171 0.000 2.499 22 Y HA 0.709 5.332 4.550 0.121 0.000 0.347 22 Y C 0.700 176.621 175.900 0.035 0.000 0.987 22 Y CA -0.976 57.137 58.100 0.022 0.000 1.044 22 Y CB 1.729 40.171 38.460 -0.031 0.000 1.245 22 Y HN -0.186 nan 8.280 nan 0.000 0.461 23 G N 0.780 109.667 108.800 0.145 0.000 2.645 23 G HA2 0.665 4.692 3.960 0.113 0.000 0.292 23 G HA3 0.665 4.692 3.960 0.113 0.000 0.292 23 G C -2.289 172.677 174.900 0.110 0.000 1.415 23 G CA -0.868 44.354 45.100 0.204 0.000 0.785 23 G HN 0.306 nan 8.290 nan 0.000 0.483 24 F N -0.248 119.950 119.950 0.414 0.000 2.495 24 F HA 0.732 5.325 4.527 0.111 0.000 0.327 24 F C 0.525 176.449 175.800 0.206 0.000 1.103 24 F CA -0.752 57.461 58.000 0.356 0.000 0.949 24 F CB 2.625 41.763 39.000 0.230 0.000 1.142 24 F HN 0.300 nan 8.300 nan 0.000 0.457 25 R N 2.392 123.072 120.500 0.299 0.000 2.422 25 R HA 0.352 4.760 4.340 0.113 0.000 0.307 25 R C -1.222 175.118 176.300 0.066 0.000 1.004 25 R CA -0.699 55.358 56.100 -0.073 0.000 0.882 25 R CB 0.576 30.518 30.300 -0.597 0.000 1.164 25 R HN 0.901 nan 8.270 nan 0.000 0.489 26 H N 0.941 120.026 119.070 0.026 0.000 2.525 26 H HA 0.440 5.063 4.556 0.111 0.000 0.340 26 H C -1.084 174.233 175.328 -0.018 0.000 1.168 26 H CA -0.780 55.281 56.048 0.022 0.000 1.247 26 H CB 1.558 31.326 29.762 0.009 0.000 1.568 26 H HN 0.420 nan 8.280 nan 0.000 0.536 27 Q N 2.181 122.033 119.800 0.088 0.000 2.269 27 Q HA 0.271 4.679 4.340 0.113 0.000 0.263 27 Q C -1.595 174.451 176.000 0.076 0.000 0.983 27 Q CA -0.893 54.922 55.803 0.019 0.000 0.777 27 Q CB 1.206 29.928 28.738 -0.027 0.000 1.273 27 Q HN 1.013 nan 8.270 nan 0.000 0.440 28 N N 1.477 120.231 118.700 0.092 0.000 3.387 28 N HA 0.421 5.229 4.740 0.113 0.000 0.322 28 N C 0.021 175.547 175.510 0.027 0.000 1.588 28 N CA -0.028 53.050 53.050 0.048 0.000 0.778 28 N CB -0.000 38.518 38.487 0.052 0.000 1.883 28 N HN 0.350 nan 8.380 nan 0.000 0.628 29 A N -0.921 121.909 122.820 0.017 0.000 2.121 29 A HA -0.079 4.309 4.320 0.113 0.000 0.218 29 A C 1.619 179.214 177.584 0.018 0.000 1.154 29 A CA 1.235 53.279 52.037 0.012 0.000 0.679 29 A CB -0.752 18.255 19.000 0.010 0.000 0.795 29 A HN 0.666 nan 8.150 nan 0.000 0.458 30 Q N -1.647 118.173 119.800 0.033 0.000 2.402 30 Q HA 0.382 4.789 4.340 0.113 0.000 0.206 30 Q C 0.948 176.970 176.000 0.036 0.000 0.919 30 Q CA 0.409 56.234 55.803 0.037 0.000 0.923 30 Q CB 0.435 29.201 28.738 0.046 0.000 1.048 30 Q HN 0.725 nan 8.270 nan 0.000 0.515 31 G N 0.713 109.534 108.800 0.036 0.000 2.278 31 G HA2 -0.110 3.917 3.960 0.113 0.000 0.265 31 G HA3 -0.110 3.917 3.960 0.113 0.000 0.265 31 G C -1.789 173.075 174.900 -0.059 0.000 1.329 31 G CA -0.891 44.206 45.100 -0.006 0.000 1.017 31 G HN 0.065 nan 8.290 nan 0.000 0.472 32 E N -0.421 119.691 120.200 -0.147 0.000 2.195 32 E HA 0.624 5.041 4.350 0.113 0.000 0.271 32 E C -0.064 176.286 176.600 -0.417 0.000 0.923 32 E CA -0.405 55.798 56.400 -0.328 0.000 0.790 32 E CB 1.642 31.202 29.700 -0.234 0.000 1.155 32 E HN 1.183 nan 8.360 nan 0.000 0.402 33 G N 1.570 109.889 108.800 -0.802 0.000 2.667 33 G HA2 0.487 4.515 3.960 0.113 0.000 0.298 33 G HA3 0.487 4.515 3.960 0.113 0.000 0.298 33 G C -1.201 173.542 174.900 -0.263 0.000 1.377 33 G CA -0.446 44.405 45.100 -0.415 0.000 0.964 33 G HN 0.401 nan 8.290 nan 0.000 0.493 34 T N 0.170 114.665 114.554 -0.098 0.000 2.824 34 T HA 0.785 5.202 4.350 0.113 0.000 0.282 34 T C -0.242 174.512 174.700 0.090 0.000 0.993 34 T CA -0.228 61.843 62.100 -0.047 0.000 0.967 34 T CB 1.736 70.511 68.868 -0.154 0.000 0.960 34 T HN 1.273 nan 8.240 nan 0.000 0.441 35 A N 1.856 124.796 122.820 0.200 0.000 2.520 35 A HA 0.891 5.279 4.320 0.113 0.000 0.298 35 A C -0.363 177.426 177.584 0.341 0.000 1.051 35 A CA -0.908 51.273 52.037 0.241 0.000 0.690 35 A CB 1.221 20.355 19.000 0.223 0.000 1.281 35 A HN 1.088 nan 8.150 nan 0.000 0.402 36 A N 0.967 123.958 122.820 0.285 0.000 2.322 36 A HA 0.583 4.971 4.320 0.113 0.000 0.269 36 A C -0.255 177.543 177.584 0.356 0.000 1.094 36 A CA -0.009 52.207 52.037 0.299 0.000 0.807 36 A CB 0.253 19.395 19.000 0.236 0.000 1.047 36 A HN 0.859 nan 8.150 nan 0.000 0.487 37 D N -0.258 120.348 120.400 0.344 0.000 2.280 37 D HA 0.349 5.057 4.640 0.113 0.000 0.236 37 D C 0.409 176.881 176.300 0.286 0.000 1.082 37 D CA -0.271 53.950 54.000 0.369 0.000 0.834 37 D CB 0.514 41.514 40.800 0.333 0.000 1.100 37 D HN 0.468 nan 8.370 nan 0.000 0.486 38 Y N 4.184 124.578 120.300 0.156 0.000 2.184 38 Y HA -0.066 4.551 4.550 0.112 0.000 0.290 38 Y C 2.043 177.981 175.900 0.063 0.000 1.129 38 Y CA 1.474 59.630 58.100 0.094 0.000 1.144 38 Y CB 0.110 38.613 38.460 0.072 0.000 0.995 38 Y HN 0.381 nan 8.280 nan 0.000 0.513 39 K N 0.388 120.901 120.400 0.187 0.000 2.032 39 K HA -0.180 4.208 4.320 0.113 0.000 0.209 39 K C 2.307 178.885 176.600 -0.036 0.000 1.048 39 K CA 2.091 58.425 56.287 0.079 0.000 0.927 39 K CB -0.545 32.025 32.500 0.117 0.000 0.712 39 K HN 0.434 nan 8.250 nan 0.000 0.441 40 S N -1.332 114.366 115.700 -0.004 0.000 2.387 40 S HA -0.089 4.448 4.470 0.113 0.000 0.226 40 S C 2.015 176.643 174.600 0.046 0.000 1.026 40 S CA 1.419 59.582 58.200 -0.062 0.000 0.972 40 S CB -0.674 62.418 63.200 -0.179 0.000 0.814 40 S HN 0.310 nan 8.310 nan 0.000 0.477 41 T N 2.114 116.711 114.554 0.073 0.000 2.737 41 T HA -0.036 4.381 4.350 0.113 0.000 0.265 41 T C 2.024 176.458 174.700 -0.443 0.000 1.038 41 T CA 1.374 63.409 62.100 -0.108 0.000 1.144 41 T CB -0.345 68.461 68.868 -0.104 0.000 0.866 41 T HN 0.314 nan 8.240 nan 0.000 0.434 42 Q N 0.627 120.154 119.800 -0.455 0.000 2.167 42 Q HA 0.003 4.411 4.340 0.113 0.000 0.202 42 Q C 2.627 178.433 176.000 -0.323 0.000 0.970 42 Q CA 0.876 56.396 55.803 -0.471 0.000 0.855 42 Q CB -0.563 27.824 28.738 -0.584 0.000 0.911 42 Q HN 0.457 nan 8.270 nan 0.000 0.438 43 S N 0.174 115.732 115.700 -0.238 0.000 2.399 43 S HA -0.092 4.445 4.470 0.113 0.000 0.231 43 S C 1.861 176.352 174.600 -0.183 0.000 1.022 43 S CA 1.082 59.182 58.200 -0.166 0.000 0.983 43 S CB 0.049 63.177 63.200 -0.121 0.000 0.803 43 S HN 0.417 nan 8.310 nan 0.000 0.480 44 A N 1.092 123.769 122.820 -0.239 0.000 1.898 44 A HA 0.166 4.553 4.320 0.113 0.000 0.214 44 A C 2.073 179.383 177.584 -0.457 0.000 1.183 44 A CA 1.021 52.897 52.037 -0.268 0.000 0.622 44 A CB -0.618 18.284 19.000 -0.163 0.000 0.824 44 A HN 0.588 nan 8.150 nan 0.000 0.444 45 I N 0.034 120.192 120.570 -0.687 0.000 2.226 45 I HA -0.224 4.013 4.170 0.113 0.000 0.245 45 I C 1.732 177.692 176.117 -0.261 0.000 1.100 45 I CA 1.357 62.317 61.300 -0.567 0.000 1.374 45 I CB -0.381 37.267 38.000 -0.587 0.000 1.057 45 I HN 0.226 nan 8.210 nan 0.000 0.413 46 D N 0.542 120.811 120.400 -0.217 0.000 2.144 46 D HA -0.193 4.514 4.640 0.113 0.000 0.199 46 D C 2.248 178.503 176.300 -0.075 0.000 0.984 46 D CA 1.214 55.142 54.000 -0.121 0.000 0.834 46 D CB -0.217 40.521 40.800 -0.104 0.000 0.955 46 D HN 0.424 nan 8.370 nan 0.000 0.465 47 Q N -0.351 119.402 119.800 -0.077 0.000 2.172 47 Q HA -0.060 4.348 4.340 0.113 0.000 0.200 47 Q C 2.030 178.035 176.000 0.007 0.000 0.964 47 Q CA 0.502 56.293 55.803 -0.021 0.000 0.855 47 Q CB 0.228 28.957 28.738 -0.015 0.000 0.918 47 Q HN 0.269 nan 8.270 nan 0.000 0.444 48 I N 0.426 120.989 120.570 -0.011 0.000 2.252 48 I HA -0.182 4.055 4.170 0.113 0.000 0.245 48 I C 2.119 178.252 176.117 0.026 0.000 1.102 48 I CA 1.420 62.741 61.300 0.035 0.000 1.385 48 I CB -1.502 36.546 38.000 0.079 0.000 1.064 48 I HN 0.168 nan 8.210 nan 0.000 0.414 49 T N 1.011 115.562 114.554 -0.005 0.000 2.759 49 T HA -0.122 4.295 4.350 0.113 0.000 0.269 49 T C 2.008 176.712 174.700 0.007 0.000 1.042 49 T CA 1.463 63.562 62.100 -0.001 0.000 1.140 49 T CB -0.798 68.058 68.868 -0.022 0.000 0.864 49 T HN 0.522 nan 8.240 nan 0.000 0.455 50 G N 1.772 110.575 108.800 0.006 0.000 2.440 50 G HA2 -0.233 3.794 3.960 0.113 0.000 0.218 50 G HA3 -0.233 3.794 3.960 0.113 0.000 0.218 50 G C 1.609 176.524 174.900 0.025 0.000 1.154 50 G CA 0.721 45.830 45.100 0.015 0.000 0.767 50 G HN 0.445 nan 8.290 nan 0.000 0.552 51 K N -0.165 120.257 120.400 0.037 0.000 2.057 51 K HA 0.111 4.499 4.320 0.113 0.000 0.206 51 K C 2.520 179.140 176.600 0.034 0.000 1.050 51 K CA 0.657 56.970 56.287 0.044 0.000 0.935 51 K CB -0.286 32.253 32.500 0.064 0.000 0.715 51 K HN 0.264 nan 8.250 nan 0.000 0.439 52 L N 1.402 122.644 121.223 0.032 0.000 2.083 52 L HA -0.190 4.218 4.340 0.113 0.000 0.209 52 L C 1.805 178.686 176.870 0.020 0.000 1.083 52 L CA 0.901 55.757 54.840 0.026 0.000 0.752 52 L CB -0.482 41.593 42.059 0.026 0.000 0.899 52 L HN 0.199 nan 8.230 nan 0.000 0.433 53 N N 0.092 118.803 118.700 0.017 0.000 2.381 53 N HA -0.131 4.676 4.740 0.113 0.000 0.182 53 N C 1.851 177.370 175.510 0.015 0.000 1.025 53 N CA 0.977 54.035 53.050 0.014 0.000 0.888 53 N CB -0.146 38.347 38.487 0.011 0.000 0.965 53 N HN 0.330 nan 8.380 nan 0.000 0.438 54 R N -0.182 120.330 120.500 0.019 0.000 2.161 54 R HA 0.215 4.623 4.340 0.113 0.000 0.213 54 R C 1.569 177.882 176.300 0.022 0.000 1.055 54 R CA 0.509 56.622 56.100 0.021 0.000 0.996 54 R CB 0.240 30.553 30.300 0.023 0.000 0.901 54 R HN 0.192 nan 8.270 nan 0.000 0.456 55 L N -0.284 120.952 121.223 0.021 0.000 2.577 55 L HA 0.248 4.656 4.340 0.113 0.000 0.225 55 L C 0.277 177.154 176.870 0.011 0.000 1.053 55 L CA -0.047 54.805 54.840 0.019 0.000 0.866 55 L CB 0.392 42.465 42.059 0.023 0.000 1.132 55 L HN -0.033 nan 8.230 nan 0.000 0.486 56 I N 0.916 121.493 120.570 0.011 0.000 2.392 56 I HA 0.345 4.582 4.170 0.113 0.000 0.295 56 I C 1.122 177.242 176.117 0.005 0.000 0.985 56 I CA -0.019 61.285 61.300 0.006 0.000 1.221 56 I CB 0.568 38.573 38.000 0.009 0.000 1.366 56 I HN 0.324 nan 8.210 nan 0.000 0.467 57 G N 4.974 113.775 108.800 0.001 0.000 2.176 57 G HA2 -0.212 3.816 3.960 0.113 0.000 0.252 57 G HA3 -0.212 3.816 3.960 0.113 0.000 0.252 57 G C 0.257 175.158 174.900 0.003 0.000 1.024 57 G CA -0.150 44.951 45.100 0.002 0.000 0.755 57 G HN 0.547 nan 8.290 nan 0.000 0.507 58 K N 0.255 120.656 120.400 0.002 0.000 2.087 58 K HA 0.456 4.843 4.320 0.113 0.000 0.255 58 K C 0.548 177.149 176.600 0.001 0.000 0.988 58 K CA -0.426 55.863 56.287 0.003 0.000 0.915 58 K CB 0.806 33.309 32.500 0.006 0.000 1.043 58 K HN 0.104 nan 8.250 nan 0.000 0.457 59 T N 3.055 117.611 114.554 0.003 0.000 2.754 59 T HA 0.044 4.462 4.350 0.113 0.000 0.282 59 T C 0.415 175.115 174.700 -0.001 0.000 0.923 59 T CA -0.188 61.913 62.100 0.002 0.000 1.164 59 T CB -0.387 68.483 68.868 0.002 0.000 0.873 59 T HN 0.281 nan 8.240 nan 0.000 0.537 60 N N 3.401 122.104 118.700 0.004 0.000 2.371 60 N HA 0.051 4.858 4.740 0.113 0.000 0.243 60 N C 0.635 176.145 175.510 -0.000 0.000 1.287 60 N CA -0.281 52.775 53.050 0.010 0.000 0.911 60 N CB 0.548 39.059 38.487 0.039 0.000 1.142 60 N HN 0.674 nan 8.380 nan 0.000 0.451 61 Q N -0.191 119.596 119.800 -0.023 0.000 2.312 61 Q HA 0.263 4.671 4.340 0.113 0.000 0.236 61 Q C -0.479 175.393 176.000 -0.213 0.000 0.965 61 Q CA -0.652 55.064 55.803 -0.145 0.000 0.894 61 Q CB 0.734 29.321 28.738 -0.251 0.000 1.225 61 Q HN 0.328 nan 8.270 nan 0.000 0.478 62 Q N 0.857 120.492 119.800 -0.274 0.000 2.293 62 Q HA 0.400 4.807 4.340 0.113 0.000 0.251 62 Q C -1.830 173.909 176.000 -0.435 0.000 0.930 62 Q CA 0.173 55.858 55.803 -0.196 0.000 0.893 62 Q CB 0.653 29.324 28.738 -0.111 0.000 1.215 62 Q HN 0.555 nan 8.270 nan 0.000 0.425 63 F N 1.156 121.096 119.950 -0.017 0.000 2.565 63 F HA 0.498 5.092 4.527 0.112 0.000 0.313 63 F C -0.056 175.737 175.800 -0.011 0.000 1.091 63 F CA -0.685 57.306 58.000 -0.015 0.000 0.915 63 F CB 2.214 41.198 39.000 -0.028 0.000 1.208 63 F HN 0.459 nan 8.300 nan 0.000 0.453 64 E N 2.129 122.436 120.200 0.178 0.000 2.343 64 E HA 0.519 4.936 4.350 0.113 0.000 0.270 64 E C -1.423 175.231 176.600 0.091 0.000 0.895 64 E CA -1.031 55.430 56.400 0.101 0.000 0.767 64 E CB 2.924 32.657 29.700 0.055 0.000 1.248 64 E HN 0.427 nan 8.360 nan 0.000 0.440 65 L N 2.875 124.127 121.223 0.048 0.000 2.319 65 L HA 0.188 4.596 4.340 0.113 0.000 0.280 65 L C 0.567 177.451 176.870 0.023 0.000 1.099 65 L CA 0.037 54.891 54.840 0.023 0.000 0.828 65 L CB 0.219 42.270 42.059 -0.013 0.000 1.150 65 L HN 0.579 nan 8.230 nan 0.000 0.442 66 I N -2.074 118.511 120.570 0.026 0.000 4.082 66 I HA 0.339 4.577 4.170 0.113 0.000 0.337 66 I C 0.218 176.343 176.117 0.014 0.000 1.352 66 I CA 0.048 61.363 61.300 0.025 0.000 1.097 66 I CB -0.196 37.828 38.000 0.040 0.000 1.048 66 I HN 0.335 nan 8.210 nan 0.000 0.393 67 D N 1.073 121.472 120.400 -0.002 0.000 2.442 67 D HA 0.399 5.107 4.640 0.113 0.000 0.254 67 D C -0.688 175.585 176.300 -0.045 0.000 1.069 67 D CA -0.311 53.679 54.000 -0.016 0.000 1.017 67 D CB 1.030 41.818 40.800 -0.020 0.000 1.172 67 D HN -0.065 nan 8.370 nan 0.000 0.561 68 N N 0.639 119.309 118.700 -0.050 0.000 2.504 68 N HA 0.107 4.915 4.740 0.113 0.000 0.280 68 N C -0.380 175.066 175.510 -0.107 0.000 1.052 68 N CA -0.124 52.876 53.050 -0.082 0.000 0.887 68 N CB 1.167 39.642 38.487 -0.020 0.000 1.323 68 N HN 0.272 nan 8.380 nan 0.000 0.509 69 E N 1.937 121.991 120.200 -0.244 0.000 2.435 69 E HA 0.083 4.501 4.350 0.113 0.000 0.195 69 E C 0.528 177.066 176.600 -0.104 0.000 1.029 69 E CA 0.641 56.909 56.400 -0.219 0.000 0.865 69 E CB 0.354 29.871 29.700 -0.305 0.000 0.833 69 E HN 0.611 nan 8.360 nan 0.000 0.510 70 F N 0.591 120.546 119.950 0.007 0.000 2.222 70 F HA 0.116 4.711 4.527 0.113 0.000 0.285 70 F C 0.878 176.682 175.800 0.007 0.000 1.068 70 F CA -0.156 57.848 58.000 0.006 0.000 1.265 70 F CB 0.405 39.408 39.000 0.006 0.000 1.087 70 F HN -0.165 nan 8.300 nan 0.000 0.511 71 N N 1.098 119.918 118.700 0.199 0.000 2.448 71 N HA 0.125 4.933 4.740 0.113 0.000 0.279 71 N C -1.109 174.441 175.510 0.066 0.000 1.025 71 N CA -0.275 52.842 53.050 0.112 0.000 0.898 71 N CB 1.551 40.100 38.487 0.103 0.000 1.303 71 N HN 0.179 nan 8.380 nan 0.000 0.495 72 E N 1.787 122.017 120.200 0.050 0.000 2.529 72 E HA 0.011 4.429 4.350 0.113 0.000 0.259 72 E C 0.648 177.265 176.600 0.029 0.000 0.966 72 E CA 0.185 56.605 56.400 0.033 0.000 0.937 72 E CB 0.840 30.557 29.700 0.029 0.000 0.923 72 E HN 0.528 nan 8.360 nan 0.000 0.468 73 I N -0.235 120.349 120.570 0.023 0.000 3.211 73 I HA 0.174 4.412 4.170 0.113 0.000 0.297 73 I C 0.599 176.728 176.117 0.020 0.000 1.095 73 I CA -0.883 60.430 61.300 0.021 0.000 1.239 73 I CB 0.469 38.480 38.000 0.018 0.000 1.455 73 I HN 0.232 nan 8.210 nan 0.000 0.630 74 E N 1.704 121.914 120.200 0.017 0.000 2.481 74 E HA -0.124 4.294 4.350 0.113 0.000 0.263 74 E C 0.420 177.029 176.600 0.015 0.000 0.992 74 E CA 0.400 56.809 56.400 0.015 0.000 0.938 74 E CB 0.787 30.494 29.700 0.011 0.000 0.933 74 E HN 0.640 nan 8.360 nan 0.000 0.453 75 Q N 2.486 122.294 119.800 0.014 0.000 2.084 75 Q HA -0.209 4.199 4.340 0.113 0.000 0.202 75 Q C 1.990 177.999 176.000 0.015 0.000 0.978 75 Q CA 1.913 57.725 55.803 0.016 0.000 0.844 75 Q CB -0.012 28.734 28.738 0.014 0.000 0.898 75 Q HN 0.594 nan 8.270 nan 0.000 0.426 76 Q N -0.655 119.149 119.800 0.007 0.000 2.020 76 Q HA -0.178 4.229 4.340 0.113 0.000 0.202 76 Q C 1.926 177.927 176.000 0.002 0.000 0.982 76 Q CA 1.681 57.483 55.803 -0.000 0.000 0.838 76 Q CB -0.232 28.502 28.738 -0.007 0.000 0.899 76 Q HN 0.485 nan 8.270 nan 0.000 0.423 77 I N 0.244 120.818 120.570 0.006 0.000 2.439 77 I HA -0.046 4.191 4.170 0.113 0.000 0.251 77 I C 1.855 177.987 176.117 0.026 0.000 1.139 77 I CA 1.524 62.831 61.300 0.012 0.000 1.438 77 I CB -0.430 37.576 38.000 0.011 0.000 1.085 77 I HN 0.277 nan 8.210 nan 0.000 0.427 78 G N 0.248 109.064 108.800 0.027 0.000 2.408 78 G HA2 -0.241 3.786 3.960 0.113 0.000 0.217 78 G HA3 -0.241 3.786 3.960 0.113 0.000 0.217 78 G C 1.515 176.447 174.900 0.052 0.000 1.150 78 G CA 0.630 45.752 45.100 0.036 0.000 0.776 78 G HN 0.378 nan 8.290 nan 0.000 0.542 79 N N 0.291 119.022 118.700 0.051 0.000 2.270 79 N HA -0.058 4.750 4.740 0.113 0.000 0.181 79 N C 2.315 177.892 175.510 0.111 0.000 1.016 79 N CA 0.724 53.819 53.050 0.075 0.000 0.870 79 N CB -0.093 38.425 38.487 0.053 0.000 0.979 79 N HN 0.189 nan 8.380 nan 0.000 0.431 80 V N 1.645 121.600 119.914 0.068 0.000 2.358 80 V HA -0.140 4.048 4.120 0.113 0.000 0.246 80 V C 2.293 178.479 176.094 0.153 0.000 1.047 80 V CA 1.065 63.407 62.300 0.071 0.000 1.035 80 V CB -0.315 31.510 31.823 0.003 0.000 0.658 80 V HN 0.175 nan 8.190 nan 0.000 0.452 81 I N 0.452 121.089 120.570 0.112 0.000 2.127 81 I HA -0.252 3.985 4.170 0.113 0.000 0.241 81 I C 2.406 178.603 176.117 0.134 0.000 1.075 81 I CA 1.660 63.028 61.300 0.112 0.000 1.334 81 I CB -0.499 37.544 38.000 0.072 0.000 1.040 81 I HN 0.339 nan 8.210 nan 0.000 0.405 82 N N -0.064 118.710 118.700 0.124 0.000 2.104 82 N HA -0.253 4.555 4.740 0.113 0.000 0.190 82 N C 1.419 177.016 175.510 0.145 0.000 1.024 82 N CA 1.283 54.399 53.050 0.111 0.000 0.853 82 N CB -0.522 38.020 38.487 0.091 0.000 1.008 82 N HN 0.468 nan 8.380 nan 0.000 0.424 83 W N 1.546 122.856 121.300 0.016 0.000 2.358 83 W HA -0.151 4.577 4.660 0.113 0.000 0.303 83 W C 2.105 178.636 176.519 0.020 0.000 1.208 83 W CA 1.679 59.033 57.345 0.014 0.000 1.274 83 W CB -0.467 28.999 29.460 0.009 0.000 1.138 83 W HN -0.059 nan 8.180 nan 0.000 0.515 84 T N 0.142 114.935 114.554 0.398 0.000 2.777 84 T HA -0.208 4.210 4.350 0.113 0.000 0.266 84 T C 1.844 176.596 174.700 0.087 0.000 1.040 84 T CA 1.533 63.798 62.100 0.275 0.000 1.141 84 T CB -0.398 68.632 68.868 0.270 0.000 0.868 84 T HN 0.172 nan 8.240 nan 0.000 0.444 85 R N 0.931 121.481 120.500 0.085 0.000 2.073 85 R HA -0.136 4.271 4.340 0.113 0.000 0.234 85 R C 1.829 178.135 176.300 0.011 0.000 1.134 85 R CA 1.757 57.895 56.100 0.064 0.000 0.952 85 R CB -0.258 30.080 30.300 0.063 0.000 0.850 85 R HN 0.262 nan 8.270 nan 0.000 0.433 86 D N 0.177 120.546 120.400 -0.053 0.000 2.178 86 D HA -0.122 4.585 4.640 0.113 0.000 0.201 86 D C 1.653 177.849 176.300 -0.173 0.000 0.980 86 D CA 1.385 55.319 54.000 -0.111 0.000 0.842 86 D CB -0.174 40.532 40.800 -0.157 0.000 0.948 86 D HN 0.383 nan 8.370 nan 0.000 0.472 87 A N 0.744 123.400 122.820 -0.273 0.000 1.930 87 A HA -0.141 4.247 4.320 0.113 0.000 0.217 87 A C 2.125 179.636 177.584 -0.122 0.000 1.175 87 A CA 1.151 53.008 52.037 -0.301 0.000 0.627 87 A CB -0.312 18.417 19.000 -0.451 0.000 0.815 87 A HN 0.073 nan 8.150 nan 0.000 0.443 88 M N -0.353 119.235 119.600 -0.019 0.000 2.132 88 M HA -0.090 4.458 4.480 0.113 0.000 0.263 88 M C 2.162 178.568 176.300 0.178 0.000 1.065 88 M CA 1.966 57.327 55.300 0.101 0.000 1.122 88 M CB -2.124 30.608 32.600 0.220 0.000 1.365 88 M HN 0.397 nan 8.290 nan 0.000 0.411 89 T N 0.316 114.943 114.554 0.122 0.000 2.720 89 T HA -0.192 4.225 4.350 0.113 0.000 0.268 89 T C 1.814 176.572 174.700 0.096 0.000 1.037 89 T CA 1.751 63.924 62.100 0.123 0.000 1.144 89 T CB -0.202 68.695 68.868 0.049 0.000 0.864 89 T HN 0.487 nan 8.240 nan 0.000 0.444 90 E N 0.381 120.590 120.200 0.014 0.000 2.072 90 E HA -0.087 4.330 4.350 0.113 0.000 0.191 90 E C 2.138 178.749 176.600 0.018 0.000 0.985 90 E CA 0.868 57.264 56.400 -0.007 0.000 0.801 90 E CB -0.184 29.465 29.700 -0.085 0.000 0.750 90 E HN 0.488 nan 8.360 nan 0.000 0.452 91 I N -0.446 120.102 120.570 -0.037 0.000 2.179 91 I HA -0.247 3.990 4.170 0.113 0.000 0.242 91 I C 1.953 178.041 176.117 -0.048 0.000 1.088 91 I CA 1.219 62.455 61.300 -0.107 0.000 1.357 91 I CB -0.334 37.506 38.000 -0.265 0.000 1.051 91 I HN 0.290 nan 8.210 nan 0.000 0.409 92 W N 0.628 121.970 121.300 0.069 0.000 2.402 92 W HA -0.147 4.581 4.660 0.112 0.000 0.286 92 W C 2.845 179.398 176.519 0.057 0.000 1.221 92 W CA 0.774 58.158 57.345 0.065 0.000 1.257 92 W CB -0.238 29.255 29.460 0.055 0.000 1.120 92 W HN -0.021 nan 8.180 nan 0.000 0.551 93 S N -0.626 115.234 115.700 0.267 0.000 2.368 93 S HA -0.265 4.272 4.470 0.113 0.000 0.224 93 S C 1.419 176.108 174.600 0.149 0.000 1.029 93 S CA 1.396 59.698 58.200 0.170 0.000 0.988 93 S CB -0.865 62.406 63.200 0.117 0.000 0.838 93 S HN 0.394 nan 8.310 nan 0.000 0.462 94 Y N 3.304 123.623 120.300 0.032 0.000 2.114 94 Y HA -0.198 4.420 4.550 0.113 0.000 0.284 94 Y C 2.037 177.946 175.900 0.014 0.000 1.143 94 Y CA 1.701 59.803 58.100 0.003 0.000 1.135 94 Y CB -0.621 37.818 38.460 -0.036 0.000 0.980 94 Y HN 0.143 nan 8.280 nan 0.000 0.499 95 N N 0.602 119.326 118.700 0.040 0.000 2.069 95 N HA -0.214 4.593 4.740 0.113 0.000 0.191 95 N C 1.986 177.494 175.510 -0.004 0.000 1.031 95 N CA 1.747 54.782 53.050 -0.025 0.000 0.852 95 N CB -0.919 37.605 38.487 0.062 0.000 1.018 95 N HN 0.561 nan 8.380 nan 0.000 0.423 96 A N 0.689 123.566 122.820 0.095 0.000 1.877 96 A HA -0.154 4.234 4.320 0.113 0.000 0.216 96 A C 2.237 179.816 177.584 -0.009 0.000 1.186 96 A CA 1.766 53.846 52.037 0.072 0.000 0.620 96 A CB -0.663 18.398 19.000 0.102 0.000 0.822 96 A HN 0.350 nan 8.150 nan 0.000 0.443 97 E N -0.568 119.605 120.200 -0.045 0.000 2.051 97 E HA -0.179 4.238 4.350 0.113 0.000 0.192 97 E C 1.832 178.355 176.600 -0.128 0.000 0.991 97 E CA 1.378 57.734 56.400 -0.073 0.000 0.799 97 E CB -0.272 29.389 29.700 -0.065 0.000 0.748 97 E HN 0.434 nan 8.360 nan 0.000 0.449 98 L N 0.114 121.187 121.223 -0.250 0.000 2.027 98 L HA -0.045 4.363 4.340 0.113 0.000 0.206 98 L C 2.221 179.009 176.870 -0.136 0.000 1.074 98 L CA 1.517 56.200 54.840 -0.262 0.000 0.745 98 L CB -0.769 40.994 42.059 -0.493 0.000 0.898 98 L HN 0.357 nan 8.230 nan 0.000 0.433 99 L N -1.105 120.057 121.223 -0.102 0.000 1.990 99 L HA -0.214 4.194 4.340 0.113 0.000 0.213 99 L C 2.342 179.200 176.870 -0.019 0.000 1.072 99 L CA 2.179 56.996 54.840 -0.039 0.000 0.755 99 L CB -0.748 41.312 42.059 0.002 0.000 0.889 99 L HN 0.120 nan 8.230 nan 0.000 0.432 100 V N 0.070 119.974 119.914 -0.017 0.000 2.343 100 V HA -0.280 3.907 4.120 0.113 0.000 0.247 100 V C 2.801 178.893 176.094 -0.004 0.000 1.051 100 V CA 1.687 63.985 62.300 -0.003 0.000 1.036 100 V CB -1.328 30.493 31.823 -0.003 0.000 0.654 100 V HN 0.652 nan 8.190 nan 0.000 0.451 101 A N -0.732 122.076 122.820 -0.021 0.000 1.933 101 A HA -0.239 4.148 4.320 0.113 0.000 0.218 101 A C 2.280 179.863 177.584 -0.002 0.000 1.175 101 A CA 2.250 54.277 52.037 -0.016 0.000 0.628 101 A CB -0.482 18.498 19.000 -0.033 0.000 0.814 101 A HN 0.500 nan 8.150 nan 0.000 0.444 102 M N -0.879 118.716 119.600 -0.009 0.000 2.132 102 M HA -0.123 4.425 4.480 0.113 0.000 0.263 102 M C 1.872 178.199 176.300 0.046 0.000 1.065 102 M CA 1.671 56.976 55.300 0.008 0.000 1.122 102 M CB -0.254 32.336 32.600 -0.016 0.000 1.365 102 M HN 0.373 nan 8.290 nan 0.000 0.411 103 E N 0.669 120.894 120.200 0.042 0.000 2.077 103 E HA -0.170 4.248 4.350 0.113 0.000 0.193 103 E C 1.638 178.297 176.600 0.097 0.000 0.989 103 E CA 1.167 57.616 56.400 0.081 0.000 0.800 103 E CB -0.636 29.099 29.700 0.058 0.000 0.746 103 E HN 0.584 nan 8.360 nan 0.000 0.452 104 N N 1.086 119.820 118.700 0.057 0.000 2.166 104 N HA -0.177 4.631 4.740 0.113 0.000 0.186 104 N C 1.854 177.393 175.510 0.049 0.000 1.019 104 N CA 1.039 54.114 53.050 0.043 0.000 0.856 104 N CB -0.350 38.149 38.487 0.019 0.000 0.993 104 N HN 0.154 nan 8.380 nan 0.000 0.426 105 Q N 0.062 119.897 119.800 0.060 0.000 2.046 105 Q HA -0.117 4.291 4.340 0.113 0.000 0.200 105 Q C 2.050 178.112 176.000 0.103 0.000 0.975 105 Q CA 1.436 57.278 55.803 0.065 0.000 0.836 105 Q CB -0.363 28.411 28.738 0.059 0.000 0.896 105 Q HN 0.556 nan 8.270 nan 0.000 0.428 106 H N -1.247 117.845 119.070 0.037 0.000 2.389 106 H HA -0.068 4.556 4.556 0.114 0.000 0.299 106 H C 1.442 176.808 175.328 0.064 0.000 1.081 106 H CA 1.702 57.782 56.048 0.054 0.000 1.345 106 H CB 0.325 30.113 29.762 0.043 0.000 1.393 106 H HN 0.310 nan 8.280 nan 0.000 0.520 107 T N 1.341 115.907 114.554 0.021 0.000 2.652 107 T HA -0.129 4.288 4.350 0.113 0.000 0.267 107 T C 2.280 176.970 174.700 -0.016 0.000 1.039 107 T CA 1.536 63.630 62.100 -0.010 0.000 1.153 107 T CB -0.251 68.650 68.868 0.054 0.000 0.863 107 T HN 0.267 nan 8.240 nan 0.000 0.428 108 I N 1.195 121.766 120.570 0.003 0.000 2.163 108 I HA -0.195 4.043 4.170 0.113 0.000 0.243 108 I C 2.352 178.480 176.117 0.018 0.000 1.085 108 I CA 1.294 62.596 61.300 0.004 0.000 1.347 108 I CB -0.331 37.671 38.000 0.002 0.000 1.044 108 I HN 0.177 nan 8.210 nan 0.000 0.408 109 D N 0.601 121.018 120.400 0.029 0.000 2.144 109 D HA -0.149 4.558 4.640 0.113 0.000 0.200 109 D C 2.194 178.518 176.300 0.039 0.000 0.978 109 D CA 0.984 55.051 54.000 0.112 0.000 0.833 109 D CB -0.227 40.670 40.800 0.161 0.000 0.961 109 D HN 0.296 nan 8.370 nan 0.000 0.470 110 L N 0.841 121.987 121.223 -0.128 0.000 1.989 110 L HA -0.236 4.172 4.340 0.113 0.000 0.211 110 L C 2.302 179.119 176.870 -0.088 0.000 1.071 110 L CA 1.821 56.542 54.840 -0.199 0.000 0.749 110 L CB -0.203 41.680 42.059 -0.294 0.000 0.890 110 L HN -0.036 nan 8.230 nan 0.000 0.431 111 A N -0.845 121.990 122.820 0.025 0.000 1.933 111 A HA -0.283 4.105 4.320 0.113 0.000 0.218 111 A C 1.954 179.605 177.584 0.111 0.000 1.175 111 A CA 1.899 54.039 52.037 0.172 0.000 0.628 111 A CB -0.770 18.346 19.000 0.194 0.000 0.814 111 A HN 0.597 nan 8.150 nan 0.000 0.444 112 D N -0.589 119.824 120.400 0.022 0.000 2.144 112 D HA -0.126 4.581 4.640 0.113 0.000 0.199 112 D C 2.190 178.383 176.300 -0.179 0.000 0.984 112 D CA 1.571 55.566 54.000 -0.008 0.000 0.834 112 D CB -0.127 40.733 40.800 0.099 0.000 0.955 112 D HN 0.340 nan 8.370 nan 0.000 0.465 113 S N -0.487 114.956 115.700 -0.429 0.000 2.356 113 S HA -0.147 4.390 4.470 0.113 0.000 0.223 113 S C 1.772 176.072 174.600 -0.499 0.000 1.032 113 S CA 1.078 58.736 58.200 -0.903 0.000 1.005 113 S CB -0.267 62.317 63.200 -1.026 0.000 0.867 113 S HN 0.187 nan 8.310 nan 0.000 0.449 114 E N 0.681 120.662 120.200 -0.366 0.000 2.106 114 E HA -0.121 4.297 4.350 0.113 0.000 0.192 114 E C 1.926 178.156 176.600 -0.618 0.000 0.984 114 E CA 1.034 57.171 56.400 -0.438 0.000 0.806 114 E CB -0.473 28.981 29.700 -0.410 0.000 0.750 114 E HN 0.589 nan 8.360 nan 0.000 0.458 115 M N 0.594 119.870 119.600 -0.541 0.000 2.117 115 M HA -0.115 4.433 4.480 0.113 0.000 0.262 115 M C 2.329 178.526 176.300 -0.172 0.000 1.065 115 M CA 1.448 56.519 55.300 -0.382 0.000 1.114 115 M CB -0.328 32.203 32.600 -0.115 0.000 1.361 115 M HN -0.024 nan 8.290 nan 0.000 0.408 116 S N -0.185 115.433 115.700 -0.136 0.000 2.368 116 S HA -0.156 4.382 4.470 0.113 0.000 0.225 116 S C 1.943 176.578 174.600 0.059 0.000 1.030 116 S CA 1.536 59.750 58.200 0.023 0.000 0.999 116 S CB -0.223 62.988 63.200 0.017 0.000 0.844 116 S HN 0.585 nan 8.310 nan 0.000 0.459 117 K N 0.282 120.631 120.400 -0.085 0.000 2.063 117 K HA -0.095 4.292 4.320 0.113 0.000 0.208 117 K C 2.093 178.684 176.600 -0.014 0.000 1.048 117 K CA 1.469 57.720 56.287 -0.059 0.000 0.928 117 K CB -0.423 31.997 32.500 -0.132 0.000 0.713 117 K HN 0.324 nan 8.250 nan 0.000 0.442 118 L N 0.349 121.532 121.223 -0.066 0.000 2.093 118 L HA -0.179 4.229 4.340 0.113 0.000 0.208 118 L C 2.202 179.130 176.870 0.096 0.000 1.085 118 L CA 1.500 56.323 54.840 -0.028 0.000 0.755 118 L CB -0.531 41.438 42.059 -0.150 0.000 0.904 118 L HN 0.145 nan 8.230 nan 0.000 0.435 119 Y N 0.316 120.644 120.300 0.046 0.000 2.145 119 Y HA -0.219 4.353 4.550 0.035 0.000 0.286 119 Y C 2.429 178.469 175.900 0.232 0.000 1.145 119 Y CA 2.027 60.249 58.100 0.203 0.000 1.148 119 Y CB -0.026 38.584 38.460 0.250 0.000 0.981 119 Y HN 0.240 nan 8.280 nan 0.000 0.507 120 E N 0.168 120.503 120.200 0.225 0.000 2.150 120 E HA -0.200 4.218 4.350 0.113 0.000 0.193 120 E C 2.274 178.884 176.600 0.017 0.000 0.985 120 E CA 0.734 57.202 56.400 0.113 0.000 0.814 120 E CB -0.339 29.447 29.700 0.143 0.000 0.752 120 E HN 0.414 nan 8.360 nan 0.000 0.466 121 R N 1.053 121.565 120.500 0.019 0.000 2.075 121 R HA -0.081 4.327 4.340 0.113 0.000 0.232 121 R C 2.192 178.457 176.300 -0.058 0.000 1.126 121 R CA 0.970 57.069 56.100 -0.002 0.000 0.963 121 R CB -0.324 29.991 30.300 0.026 0.000 0.858 121 R HN 0.051 nan 8.270 nan 0.000 0.435 122 V N 1.665 121.520 119.914 -0.099 0.000 2.427 122 V HA -0.207 3.981 4.120 0.113 0.000 0.248 122 V C 2.595 178.369 176.094 -0.535 0.000 1.051 122 V CA 1.883 64.019 62.300 -0.273 0.000 1.048 122 V CB -0.539 31.141 31.823 -0.239 0.000 0.666 122 V HN 0.376 nan 8.190 nan 0.000 0.456 123 K N 0.399 120.518 120.400 -0.469 0.000 2.063 123 K HA -0.233 4.155 4.320 0.113 0.000 0.208 123 K C 2.192 178.682 176.600 -0.183 0.000 1.048 123 K CA 1.699 57.788 56.287 -0.330 0.000 0.928 123 K CB -0.099 32.386 32.500 -0.025 0.000 0.713 123 K HN 0.409 nan 8.250 nan 0.000 0.442 124 K N 0.195 120.524 120.400 -0.119 0.000 2.155 124 K HA -0.111 4.276 4.320 0.113 0.000 0.203 124 K C 2.291 178.845 176.600 -0.076 0.000 1.052 124 K CA 1.133 57.376 56.287 -0.073 0.000 0.948 124 K CB 0.028 32.506 32.500 -0.036 0.000 0.728 124 K HN 0.268 nan 8.250 nan 0.000 0.448 125 Q N 0.689 120.435 119.800 -0.090 0.000 2.050 125 Q HA -0.117 4.291 4.340 0.113 0.000 0.202 125 Q C 2.025 178.046 176.000 0.036 0.000 0.980 125 Q CA 1.281 57.073 55.803 -0.018 0.000 0.840 125 Q CB -0.083 28.610 28.738 -0.075 0.000 0.898 125 Q HN 0.295 nan 8.270 nan 0.000 0.424 126 L N -0.393 120.749 121.223 -0.135 0.000 2.313 126 L HA -0.069 4.338 4.340 0.113 0.000 0.214 126 L C 1.045 177.960 176.870 0.075 0.000 1.119 126 L CA 0.107 54.907 54.840 -0.067 0.000 0.809 126 L CB -0.193 41.704 42.059 -0.271 0.000 0.933 126 L HN 0.200 nan 8.230 nan 0.000 0.449 127 R N 0.159 120.638 120.500 -0.035 0.000 3.883 127 R HA -0.258 4.150 4.340 0.113 0.000 0.407 127 R C 0.981 177.283 176.300 0.004 0.000 0.242 127 R CA 1.990 58.038 56.100 -0.086 0.000 1.306 127 R CB -1.254 28.852 30.300 -0.323 0.000 0.973 127 R HN 0.209 nan 8.270 nan 0.000 0.574 128 E N 1.694 121.917 120.200 0.038 0.000 2.419 128 E HA 0.117 4.535 4.350 0.113 0.000 0.190 128 E C 0.600 177.274 176.600 0.123 0.000 1.040 128 E CA 0.031 56.470 56.400 0.064 0.000 0.900 128 E CB -0.088 29.641 29.700 0.049 0.000 1.054 128 E HN 0.294 nan 8.360 nan 0.000 0.462 129 N N 0.625 119.446 118.700 0.202 0.000 2.299 129 N HA 0.111 4.919 4.740 0.113 0.000 0.187 129 N C 0.066 175.781 175.510 0.342 0.000 1.099 129 N CA 0.199 53.437 53.050 0.314 0.000 0.867 129 N CB 0.945 39.712 38.487 0.466 0.000 0.974 129 N HN 0.060 nan 8.380 nan 0.000 0.477 130 A N -0.160 122.824 122.820 0.273 0.000 2.587 130 A HA 0.672 5.059 4.320 0.113 0.000 0.293 130 A C -1.219 176.572 177.584 0.345 0.000 1.087 130 A CA -0.649 51.602 52.037 0.357 0.000 0.692 130 A CB 1.791 20.924 19.000 0.222 0.000 1.291 130 A HN 0.030 nan 8.150 nan 0.000 0.407 131 E N 0.548 121.003 120.200 0.426 0.000 2.288 131 E HA 0.407 4.824 4.350 0.113 0.000 0.268 131 E C -1.170 175.549 176.600 0.198 0.000 0.885 131 E CA -0.693 55.886 56.400 0.299 0.000 0.767 131 E CB 2.175 32.062 29.700 0.312 0.000 1.220 131 E HN 0.694 nan 8.360 nan 0.000 0.427 132 E N 1.876 122.108 120.200 0.054 0.000 2.338 132 E HA -0.015 4.402 4.350 0.113 0.000 0.272 132 E C 0.033 176.592 176.600 -0.069 0.000 1.029 132 E CA -0.117 56.185 56.400 -0.164 0.000 0.872 132 E CB 0.638 30.229 29.700 -0.181 0.000 1.015 132 E HN 0.510 nan 8.360 nan 0.000 0.417 133 D N 2.240 122.588 120.400 -0.086 0.000 2.367 133 D HA 0.038 4.746 4.640 0.113 0.000 0.207 133 D C 1.176 177.452 176.300 -0.040 0.000 1.034 133 D CA 0.563 54.546 54.000 -0.029 0.000 0.861 133 D CB 0.428 41.226 40.800 -0.004 0.000 0.943 133 D HN 0.715 nan 8.370 nan 0.000 0.515 134 G N 0.148 108.896 108.800 -0.087 0.000 2.179 134 G HA2 -0.280 3.747 3.960 0.113 0.000 0.220 134 G HA3 -0.280 3.747 3.960 0.113 0.000 0.220 134 G C 0.981 175.869 174.900 -0.019 0.000 0.990 134 G CA 0.695 45.730 45.100 -0.108 0.000 0.646 134 G HN 0.629 nan 8.290 nan 0.000 0.517 135 T N -2.465 112.116 114.554 0.046 0.000 3.044 135 T HA 0.512 4.930 4.350 0.113 0.000 0.260 135 T C 1.987 176.811 174.700 0.206 0.000 1.019 135 T CA 1.459 63.639 62.100 0.133 0.000 0.921 135 T CB 0.808 69.727 68.868 0.084 0.000 1.053 135 T HN 2.128 nan 8.240 nan 0.000 0.533 136 G N 0.370 109.305 108.800 0.226 0.000 2.179 136 G HA2 -0.200 3.827 3.960 0.113 0.000 0.220 136 G HA3 -0.200 3.827 3.960 0.113 0.000 0.220 136 G C 0.133 175.196 174.900 0.272 0.000 0.990 136 G CA -0.319 44.972 45.100 0.318 0.000 0.646 136 G HN 0.707 nan 8.290 nan 0.000 0.517 137 C N 0.202 119.566 119.300 0.106 0.000 2.365 137 C HA 0.823 5.350 4.460 0.113 0.000 0.349 137 C C 0.013 174.916 174.990 -0.144 0.000 1.191 137 C CA -0.648 58.425 59.018 0.092 0.000 2.114 137 C CB 0.441 28.247 27.740 0.110 0.000 2.367 137 C HN 0.293 nan 8.230 nan 0.000 0.530 138 F N 1.034 121.048 119.950 0.107 0.000 2.427 138 F HA 0.313 4.893 4.527 0.088 0.000 0.348 138 F C 0.551 176.354 175.800 0.004 0.000 1.125 138 F CA -0.317 57.711 58.000 0.047 0.000 0.989 138 F CB 0.772 39.771 39.000 -0.002 0.000 1.165 138 F HN 0.563 nan 8.300 nan 0.000 0.442 139 E N 4.615 124.893 120.200 0.130 0.000 2.166 139 E HA 0.239 4.657 4.350 0.113 0.000 0.279 139 E C -0.473 176.073 176.600 -0.090 0.000 1.095 139 E CA -0.137 56.232 56.400 -0.052 0.000 0.888 139 E CB 0.760 30.374 29.700 -0.143 0.000 1.041 139 E HN 0.470 nan 8.360 nan 0.000 0.414 140 I N 3.427 123.897 120.570 -0.167 0.000 2.371 140 I HA 0.051 4.289 4.170 0.113 0.000 0.290 140 I C 0.268 176.216 176.117 -0.282 0.000 1.028 140 I CA -0.223 60.974 61.300 -0.172 0.000 1.345 140 I CB 0.430 38.246 38.000 -0.306 0.000 1.407 140 I HN 0.542 nan 8.210 nan 0.000 0.501 141 F N 5.044 124.972 119.950 -0.037 0.000 2.713 141 F HA 0.146 4.738 4.527 0.108 0.000 0.294 141 F C 0.572 176.435 175.800 0.105 0.000 1.152 141 F CA -0.376 57.647 58.000 0.038 0.000 1.385 141 F CB -0.567 38.484 39.000 0.086 0.000 0.981 141 F HN 0.575 nan 8.300 nan 0.000 0.514 142 H N -2.875 116.265 119.070 0.118 0.000 3.016 142 H HA 0.343 4.966 4.556 0.111 0.000 0.362 142 H C -0.721 174.609 175.328 0.004 0.000 1.233 142 H CA -1.724 54.376 56.048 0.086 0.000 1.124 142 H CB 0.715 30.551 29.762 0.124 0.000 1.850 142 H HN -0.115 nan 8.280 nan 0.000 0.549 143 K N 1.416 121.909 120.400 0.155 0.000 2.419 143 K HA 0.197 4.585 4.320 0.113 0.000 0.282 143 K C -1.076 175.567 176.600 0.072 0.000 1.056 143 K CA -0.082 56.247 56.287 0.071 0.000 1.035 143 K CB -0.077 32.486 32.500 0.106 0.000 0.921 143 K HN 0.628 nan 8.250 nan 0.000 0.472 144 c N 7.242 125.781 118.600 -0.102 0.000 2.362 144 c HA 0.252 4.889 4.570 0.113 0.000 0.309 144 c C -0.272 173.777 174.090 -0.068 0.000 1.110 144 c CA -0.999 55.258 56.329 -0.120 0.000 1.485 144 c CB -0.945 41.394 42.510 -0.285 0.000 1.949 144 c HN 0.998 nan 8.230 nan 0.000 0.419 145 D N 2.801 123.192 120.400 -0.015 0.000 2.356 145 D HA 0.098 4.806 4.640 0.113 0.000 0.258 145 D C 0.852 177.107 176.300 -0.075 0.000 1.279 145 D CA -0.115 53.873 54.000 -0.020 0.000 1.016 145 D CB 0.521 41.331 40.800 0.017 0.000 1.107 145 D HN 0.379 nan 8.370 nan 0.000 0.544 146 D N -1.002 119.354 120.400 -0.074 0.000 2.144 146 D HA -0.148 4.559 4.640 0.113 0.000 0.199 146 D C 1.957 178.189 176.300 -0.113 0.000 0.984 146 D CA 1.227 55.145 54.000 -0.136 0.000 0.834 146 D CB -0.111 40.652 40.800 -0.063 0.000 0.955 146 D HN 0.474 nan 8.370 nan 0.000 0.465 147 Q N -0.334 119.440 119.800 -0.045 0.000 2.079 147 Q HA -0.112 4.295 4.340 0.113 0.000 0.200 147 Q C 2.416 178.417 176.000 0.002 0.000 0.974 147 Q CA 1.041 56.835 55.803 -0.015 0.000 0.840 147 Q CB -0.249 28.498 28.738 0.016 0.000 0.898 147 Q HN 0.356 nan 8.270 nan 0.000 0.430 148 c N 0.464 119.079 118.600 0.025 0.000 2.429 148 c HA -0.129 4.508 4.570 0.113 0.000 0.277 148 c C 2.555 176.640 174.090 -0.008 0.000 1.262 148 c CA 0.573 56.947 56.329 0.075 0.000 1.733 148 c CB -0.663 41.883 42.510 0.060 0.000 2.010 148 c HN 0.471 nan 8.230 nan 0.000 0.483 149 M N 0.669 120.188 119.600 -0.134 0.000 2.159 149 M HA -0.087 4.461 4.480 0.113 0.000 0.263 149 M C 2.006 178.172 176.300 -0.224 0.000 1.063 149 M CA 1.814 56.970 55.300 -0.240 0.000 1.110 149 M CB -1.638 30.677 32.600 -0.475 0.000 1.374 149 M HN 0.525 nan 8.290 nan 0.000 0.411 150 E N 0.916 121.017 120.200 -0.165 0.000 2.110 150 E HA -0.122 4.296 4.350 0.113 0.000 0.193 150 E C 1.965 178.508 176.600 -0.095 0.000 0.988 150 E CA 1.982 58.305 56.400 -0.128 0.000 0.804 150 E CB -0.170 29.485 29.700 -0.076 0.000 0.745 150 E HN 0.515 nan 8.360 nan 0.000 0.458 151 S N -0.420 115.265 115.700 -0.025 0.000 2.423 151 S HA -0.098 4.439 4.470 0.113 0.000 0.231 151 S C 2.059 176.683 174.600 0.039 0.000 1.014 151 S CA 1.018 59.244 58.200 0.044 0.000 0.965 151 S CB -0.508 62.773 63.200 0.135 0.000 0.785 151 S HN 0.339 nan 8.310 nan 0.000 0.495 152 I N 1.354 121.887 120.570 -0.063 0.000 2.286 152 I HA -0.062 4.176 4.170 0.113 0.000 0.245 152 I C 3.032 178.965 176.117 -0.307 0.000 1.104 152 I CA 0.901 62.082 61.300 -0.197 0.000 1.397 152 I CB -0.260 37.532 38.000 -0.345 0.000 1.072 152 I HN 0.208 nan 8.210 nan 0.000 0.417 153 R N 1.409 121.637 120.500 -0.455 0.000 2.075 153 R HA -0.119 4.288 4.340 0.113 0.000 0.232 153 R C 1.530 177.697 176.300 -0.221 0.000 1.126 153 R CA 1.601 57.310 56.100 -0.651 0.000 0.963 153 R CB -0.482 29.447 30.300 -0.618 0.000 0.858 153 R HN 0.479 nan 8.270 nan 0.000 0.435 154 N N 0.280 118.911 118.700 -0.114 0.000 2.268 154 N HA -0.086 4.721 4.740 0.113 0.000 0.204 154 N C -0.186 175.327 175.510 0.004 0.000 1.124 154 N CA 0.099 53.134 53.050 -0.024 0.000 0.838 154 N CB -0.090 38.387 38.487 -0.016 0.000 0.994 154 N HN 0.013 nan 8.380 nan 0.000 0.489 155 N N 0.168 118.870 118.700 0.002 0.000 2.758 155 N HA -0.150 4.658 4.740 0.113 0.000 0.248 155 N C -0.395 175.149 175.510 0.057 0.000 1.076 155 N CA 1.262 54.335 53.050 0.038 0.000 0.696 155 N CB -1.504 37.010 38.487 0.044 0.000 0.979 155 N HN 0.670 nan 8.380 nan 0.000 0.550 156 T N -3.835 110.760 114.554 0.069 0.000 3.145 156 T HA 0.122 4.540 4.350 0.113 0.000 0.281 156 T C 0.293 175.058 174.700 0.108 0.000 1.003 156 T CA -0.399 61.741 62.100 0.067 0.000 0.901 156 T CB -0.235 68.653 68.868 0.035 0.000 1.112 156 T HN 0.291 nan 8.240 nan 0.000 0.535 157 Y N 2.991 123.307 120.300 0.026 0.000 2.496 157 Y HA 0.401 5.020 4.550 0.115 0.000 0.334 157 Y C -0.253 175.703 175.900 0.093 0.000 1.080 157 Y CA -0.813 57.331 58.100 0.074 0.000 1.355 157 Y CB 0.424 38.917 38.460 0.054 0.000 1.193 157 Y HN 0.125 nan 8.280 nan 0.000 0.523 158 D N 4.450 124.656 120.400 -0.324 0.000 2.392 158 D HA 0.089 4.797 4.640 0.113 0.000 0.228 158 D C 0.675 176.678 176.300 -0.496 0.000 1.074 158 D CA -0.409 53.417 54.000 -0.289 0.000 0.838 158 D CB 0.433 41.081 40.800 -0.253 0.000 1.067 158 D HN 0.795 nan 8.370 nan 0.000 0.511 159 H N 0.859 119.778 119.070 -0.251 0.000 2.457 159 H HA -0.036 4.592 4.556 0.119 0.000 0.294 159 H C 1.138 176.407 175.328 -0.098 0.000 1.064 159 H CA 1.468 57.466 56.048 -0.084 0.000 1.330 159 H CB -0.098 29.749 29.762 0.142 0.000 1.395 159 H HN 0.259 nan 8.280 nan 0.000 0.541 160 T N 0.258 114.344 114.554 -0.781 0.000 2.833 160 T HA -0.226 4.192 4.350 0.113 0.000 0.269 160 T C 1.848 176.312 174.700 -0.393 0.000 1.054 160 T CA 1.422 63.187 62.100 -0.558 0.000 1.135 160 T CB -0.197 68.372 68.868 -0.498 0.000 0.869 160 T HN 0.542 nan 8.240 nan 0.000 0.466 161 Q N -0.171 119.322 119.800 -0.511 0.000 2.170 161 Q HA -0.120 4.288 4.340 0.113 0.000 0.203 161 Q C 0.837 176.390 176.000 -0.745 0.000 0.976 161 Q CA 1.444 56.828 55.803 -0.699 0.000 0.858 161 Q CB -0.012 28.107 28.738 -1.033 0.000 0.907 161 Q HN 0.706 nan 8.270 nan 0.000 0.433 162 Y N -1.905 118.203 120.300 -0.321 0.000 2.500 162 Y HA 0.283 4.901 4.550 0.112 0.000 0.246 162 Y C 1.685 177.488 175.900 -0.161 0.000 1.146 162 Y CA -0.458 57.430 58.100 -0.354 0.000 1.230 162 Y CB 0.237 38.163 38.460 -0.891 0.000 1.214 162 Y HN -0.023 nan 8.280 nan 0.000 0.526 163 R N 0.466 120.975 120.500 0.015 0.000 2.083 163 R HA -0.150 4.258 4.340 0.113 0.000 0.237 163 R C 1.525 177.866 176.300 0.068 0.000 1.137 163 R CA 2.281 58.429 56.100 0.080 0.000 0.951 163 R CB -0.261 30.073 30.300 0.057 0.000 0.851 163 R HN 0.223 nan 8.270 nan 0.000 0.434 164 T N 0.392 114.961 114.554 0.025 0.000 2.746 164 T HA -0.185 4.232 4.350 0.113 0.000 0.267 164 T C 1.589 176.325 174.700 0.060 0.000 1.039 164 T CA 1.614 63.731 62.100 0.028 0.000 1.142 164 T CB -0.223 68.645 68.868 0.000 0.000 0.866 164 T HN 0.451 nan 8.240 nan 0.000 0.444 165 E N 0.751 121.000 120.200 0.083 0.000 2.077 165 E HA -0.131 4.286 4.350 0.113 0.000 0.193 165 E C 2.320 179.026 176.600 0.177 0.000 0.989 165 E CA 1.224 57.702 56.400 0.130 0.000 0.800 165 E CB -0.055 29.744 29.700 0.166 0.000 0.746 165 E HN 0.354 nan 8.360 nan 0.000 0.452 166 S N 0.697 116.523 115.700 0.211 0.000 2.356 166 S HA -0.110 4.428 4.470 0.113 0.000 0.223 166 S C 1.951 176.628 174.600 0.128 0.000 1.032 166 S CA 0.928 59.281 58.200 0.255 0.000 1.005 166 S CB -0.197 63.184 63.200 0.303 0.000 0.867 166 S HN 0.286 nan 8.310 nan 0.000 0.449 167 L N 1.108 122.379 121.223 0.081 0.000 2.201 167 L HA -0.108 4.300 4.340 0.113 0.000 0.212 167 L C 2.589 179.470 176.870 0.017 0.000 1.105 167 L CA 0.994 55.848 54.840 0.023 0.000 0.775 167 L CB -0.452 41.623 42.059 0.026 0.000 0.913 167 L HN 0.361 nan 8.230 nan 0.000 0.440 168 Q N -0.469 119.361 119.800 0.050 0.000 2.172 168 Q HA -0.110 4.297 4.340 0.113 0.000 0.200 168 Q C 1.785 177.824 176.000 0.066 0.000 0.964 168 Q CA 0.961 56.795 55.803 0.051 0.000 0.855 168 Q CB 0.087 28.861 28.738 0.060 0.000 0.918 168 Q HN 0.484 nan 8.270 nan 0.000 0.444 169 N N -0.040 118.724 118.700 0.107 0.000 2.368 169 N HA -0.004 4.804 4.740 0.113 0.000 0.176 169 N C 1.456 177.016 175.510 0.083 0.000 1.021 169 N CA 0.636 53.793 53.050 0.178 0.000 0.888 169 N CB 0.148 38.841 38.487 0.342 0.000 0.995 169 N HN 0.172 nan 8.380 nan 0.000 0.437 170 R N 0.458 120.866 120.500 -0.154 0.000 2.062 170 R HA 0.183 4.590 4.340 0.113 0.000 0.226 170 R C 0.474 176.659 176.300 -0.192 0.000 1.125 170 R CA 0.580 56.416 56.100 -0.440 0.000 0.966 170 R CB 0.036 30.002 30.300 -0.556 0.000 0.861 170 R HN 0.140 nan 8.270 nan 0.000 0.433 171 I N 2.481 122.992 120.570 -0.098 0.000 2.268 171 I HA 0.084 4.321 4.170 0.113 0.000 0.290 171 I C 0.151 176.259 176.117 -0.015 0.000 1.125 171 I CA 0.185 61.454 61.300 -0.051 0.000 1.236 171 I CB 0.823 38.802 38.000 -0.036 0.000 1.469 171 I HN -0.029 nan 8.210 nan 0.000 0.512 172 Q N 6.910 126.707 119.800 -0.005 0.000 2.823 172 Q HA 0.387 4.795 4.340 0.113 0.000 0.370 172 Q C -0.281 175.727 176.000 0.013 0.000 1.110 172 Q CA -0.135 55.678 55.803 0.016 0.000 0.990 172 Q CB 0.201 28.960 28.738 0.035 0.000 1.383 172 Q HN 0.720 nan 8.270 nan 0.000 0.430 173 I N -4.533 116.041 120.570 0.007 0.000 3.264 173 I HA 0.563 4.800 4.170 0.113 0.000 0.315 173 I C -0.829 175.292 176.117 0.007 0.000 1.154 173 I CA -1.502 59.803 61.300 0.007 0.000 0.962 173 I CB 1.943 39.945 38.000 0.003 0.000 1.265 173 I HN -0.234 nan 8.210 nan 0.000 0.463 174 D N 1.558 121.962 120.400 0.007 0.000 2.277 174 D HA 0.379 5.087 4.640 0.113 0.000 0.249 174 D C -0.951 175.352 176.300 0.004 0.000 1.134 174 D CA 0.143 54.147 54.000 0.006 0.000 0.863 174 D CB 1.328 42.132 40.800 0.007 0.000 1.143 174 D HN 0.582 nan 8.370 nan 0.000 0.458 175 S N 2.253 117.955 115.700 0.004 0.000 2.438 175 S HA 0.701 5.238 4.470 0.113 0.000 0.293 175 S C 0.275 174.877 174.600 0.003 0.000 1.141 175 S CA -0.739 57.463 58.200 0.002 0.000 1.080 175 S CB 1.402 64.603 63.200 0.002 0.000 0.978 175 S HN 0.557 nan 8.310 nan 0.000 0.479 176 G N 0.000 108.801 108.800 0.002 0.000 5.446 176 G HA2 0.000 4.028 3.960 0.113 0.000 0.244 176 G HA3 0.000 4.028 3.960 0.113 0.000 0.244 176 G CA 0.000 45.101 45.100 0.002 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925