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 1ut8_1_B DATA FIRST_RESID 20 DATA SEQUENCE RNLMIVDGTN LGFRFKHNNS KKPFASSYVS TIQSLAKSYS ARTTIVLGDK DATA SEQUENCE GKSVFRLEHL PEYKGNRDEK YAQRTEEEKA LDEQFFEYLK DAFELCKTTF DATA SEQUENCE PTFTIRGVEA DDMAAYIVKL IGHLYDHVWL ISTDGDWDTL LTDKVSRFSF DATA SEQUENCE TTRREYHLRD MYEHHNVDDV EQFISLKAIM GDLGDNIRGV EGIGAKRGYN DATA SEQUENCE IIREFGNVLD IIDQLPLPGK QKYIQNLNAS EELLFRNLIL VDLPTYCVDA DATA SEQUENCE IAAVGQDVLD KFTKDILEIA EQ 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.470 176.300 0.283 0.000 0.893 20 R CA 0.000 56.208 56.100 0.179 0.000 0.921 20 R CB 0.000 30.395 30.300 0.159 0.000 0.687 21 N N 0.752 119.641 118.700 0.316 0.000 2.380 21 N HA 0.510 5.249 4.740 -0.001 0.000 0.290 21 N C -1.150 174.463 175.510 0.173 0.000 1.236 21 N CA -0.612 52.631 53.050 0.322 0.000 0.780 21 N CB 2.365 41.066 38.487 0.357 0.000 1.438 21 N HN 0.133 nan 8.380 nan 0.000 0.491 22 L N 0.333 121.473 121.223 -0.138 0.000 2.322 22 L HA 0.641 4.981 4.340 -0.001 0.000 0.281 22 L C -0.822 175.989 176.870 -0.099 0.000 1.014 22 L CA -0.446 54.115 54.840 -0.465 0.000 0.815 22 L CB 1.376 42.699 42.059 -1.227 0.000 1.247 22 L HN 0.530 nan 8.230 nan 0.000 0.421 23 M N 5.842 125.426 119.600 -0.026 0.000 2.253 23 M HA 0.549 5.029 4.480 -0.001 0.000 0.314 23 M C -1.613 174.725 176.300 0.063 0.000 1.019 23 M CA -0.412 54.932 55.300 0.074 0.000 0.932 23 M CB 1.450 34.100 32.600 0.084 0.000 1.606 23 M HN 0.588 nan 8.290 nan 0.000 0.430 24 I N 4.728 125.379 120.570 0.136 0.000 2.404 24 I HA 0.426 4.596 4.170 -0.001 0.000 0.293 24 I C -0.891 175.372 176.117 0.244 0.000 0.992 24 I CA -0.979 60.438 61.300 0.195 0.000 1.149 24 I CB 2.021 40.163 38.000 0.238 0.000 1.315 24 I HN 0.345 nan 8.210 nan 0.000 0.446 25 V N 4.784 124.818 119.914 0.200 0.000 2.370 25 V HA 0.143 4.262 4.120 -0.001 0.000 0.283 25 V C -0.008 176.190 176.094 0.174 0.000 1.023 25 V CA -0.534 61.856 62.300 0.149 0.000 0.857 25 V CB 1.571 33.434 31.823 0.066 0.000 0.985 25 V HN 0.636 nan 8.190 nan 0.000 0.443 26 D N 4.398 124.804 120.400 0.011 0.000 2.498 26 D HA 0.151 4.791 4.640 -0.001 0.000 0.229 26 D C 1.390 177.778 176.300 0.148 0.000 1.188 26 D CA 0.640 54.606 54.000 -0.058 0.000 1.028 26 D CB 0.971 41.378 40.800 -0.655 0.000 1.087 26 D HN 0.610 nan 8.370 nan 0.000 0.510 27 G N 2.603 111.565 108.800 0.269 0.000 2.672 27 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.218 27 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.218 27 G C 1.477 176.809 174.900 0.719 0.000 1.238 27 G CA 1.590 47.014 45.100 0.539 0.000 0.791 27 G HN 0.499 nan 8.290 nan 0.000 0.606 28 T N 1.058 116.045 114.554 0.721 0.000 2.685 28 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 28 T C 2.175 177.228 174.700 0.589 0.000 1.034 28 T CA 1.457 63.962 62.100 0.676 0.000 1.149 28 T CB -0.447 68.801 68.868 0.633 0.000 0.860 28 T HN 0.418 nan 8.240 nan 0.000 0.449 29 N N 1.137 120.068 118.700 0.385 0.000 2.007 29 N HA -0.129 4.611 4.740 -0.001 0.000 0.197 29 N C 2.017 177.663 175.510 0.226 0.000 1.050 29 N CA 1.594 54.780 53.050 0.227 0.000 0.856 29 N CB -0.483 38.000 38.487 -0.007 0.000 1.050 29 N HN 0.290 nan 8.380 nan 0.000 0.423 30 L N 1.280 122.639 121.223 0.225 0.000 2.129 30 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 30 L C 2.265 179.380 176.870 0.408 0.000 1.087 30 L CA 2.128 57.086 54.840 0.197 0.000 0.757 30 L CB -1.031 41.126 42.059 0.164 0.000 0.896 30 L HN 0.294 nan 8.230 nan 0.000 0.434 31 G N -1.247 107.866 108.800 0.521 0.000 2.418 31 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 31 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 31 G C 1.398 176.348 174.900 0.083 0.000 1.158 31 G CA 0.917 46.219 45.100 0.336 0.000 0.771 31 G HN 0.436 nan 8.290 nan 0.000 0.545 32 F N 0.523 120.504 119.950 0.052 0.000 2.293 32 F HA 0.111 4.638 4.527 -0.001 0.000 0.300 32 F C 2.664 178.054 175.800 -0.685 0.000 1.086 32 F CA 0.957 58.720 58.000 -0.395 0.000 1.375 32 F CB -0.034 38.716 39.000 -0.417 0.000 1.045 32 F HN -0.005 nan 8.300 nan 0.000 0.516 33 R N 0.505 120.832 120.500 -0.289 0.000 2.097 33 R HA -0.204 4.136 4.340 -0.001 0.000 0.236 33 R C 1.946 178.002 176.300 -0.407 0.000 1.135 33 R CA 2.006 57.861 56.100 -0.408 0.000 0.934 33 R CB -1.261 28.773 30.300 -0.444 0.000 0.846 33 R HN 0.222 nan 8.270 nan 0.000 0.431 34 F N 0.843 120.553 119.950 -0.399 0.000 2.250 34 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 34 F C 2.336 177.913 175.800 -0.372 0.000 1.077 34 F CA 1.692 59.425 58.000 -0.445 0.000 1.348 34 F CB -0.323 38.178 39.000 -0.831 0.000 1.040 34 F HN 0.148 nan 8.300 nan 0.000 0.509 35 K N -0.323 119.944 120.400 -0.222 0.000 2.057 35 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 35 K C 1.782 178.430 176.600 0.081 0.000 1.050 35 K CA 1.619 57.821 56.287 -0.140 0.000 0.935 35 K CB -0.175 32.020 32.500 -0.509 0.000 0.715 35 K HN 0.217 nan 8.250 nan 0.000 0.439 36 H N 0.245 119.232 119.070 -0.138 0.000 2.524 36 H HA 0.033 4.588 4.556 -0.001 0.000 0.282 36 H C 1.537 176.818 175.328 -0.078 0.000 1.016 36 H CA 0.789 56.782 56.048 -0.092 0.000 1.270 36 H CB -0.089 29.627 29.762 -0.077 0.000 1.394 36 H HN 0.308 nan 8.280 nan 0.000 0.568 37 N N 0.267 118.982 118.700 0.025 0.000 2.197 37 N HA -0.071 4.668 4.740 -0.001 0.000 0.184 37 N C 0.263 175.793 175.510 0.033 0.000 1.030 37 N CA 0.764 53.811 53.050 -0.006 0.000 0.851 37 N CB 0.311 38.756 38.487 -0.070 0.000 1.003 37 N HN 0.255 nan 8.380 nan 0.000 0.430 38 N N -0.081 118.654 118.700 0.057 0.000 3.151 38 N HA -0.022 4.717 4.740 -0.001 0.000 0.219 38 N C -0.721 174.863 175.510 0.123 0.000 1.434 38 N CA 0.080 53.181 53.050 0.084 0.000 0.767 38 N CB 0.373 38.921 38.487 0.101 0.000 1.564 38 N HN -0.039 nan 8.380 nan 0.000 0.612 39 S N 1.373 117.130 115.700 0.095 0.000 2.786 39 S HA 0.090 4.560 4.470 -0.001 0.000 0.223 39 S C 0.857 175.563 174.600 0.177 0.000 0.956 39 S CA 0.227 58.501 58.200 0.123 0.000 0.961 39 S CB 0.031 63.243 63.200 0.021 0.000 0.784 39 S HN 0.376 nan 8.310 nan 0.000 0.519 40 K N 0.963 121.473 120.400 0.185 0.000 2.367 40 K HA 0.281 4.601 4.320 -0.001 0.000 0.195 40 K C 0.472 177.233 176.600 0.267 0.000 1.060 40 K CA 0.233 56.633 56.287 0.188 0.000 1.022 40 K CB 0.293 32.861 32.500 0.114 0.000 0.894 40 K HN 0.428 nan 8.250 nan 0.000 0.540 41 K N 2.080 122.644 120.400 0.273 0.000 2.318 41 K HA 0.365 4.685 4.320 -0.001 0.000 0.249 41 K C -2.926 173.709 176.600 0.059 0.000 0.942 41 K CA -2.047 54.340 56.287 0.167 0.000 0.808 41 K CB 2.010 34.567 32.500 0.095 0.000 1.189 41 K HN -0.282 nan 8.250 nan 0.000 0.428 42 P HA 0.036 nan 4.420 nan 0.000 0.265 42 P C -0.508 176.601 177.300 -0.319 0.000 1.193 42 P CA 0.085 62.671 63.100 -0.857 0.000 0.765 42 P CB -0.003 31.175 31.700 -0.869 0.000 0.823 43 F N 0.503 120.219 119.950 -0.390 0.000 2.746 43 F HA 0.529 5.055 4.527 -0.000 0.000 0.320 43 F C 1.703 177.256 175.800 -0.411 0.000 1.097 43 F CA -0.308 57.459 58.000 -0.388 0.000 1.195 43 F CB -0.996 37.682 39.000 -0.536 0.000 1.056 43 F HN 0.194 nan 8.300 nan 0.000 0.562 44 A N 0.672 123.105 122.820 -0.645 0.000 1.940 44 A HA -0.274 4.046 4.320 -0.001 0.000 0.221 44 A C 2.467 179.962 177.584 -0.148 0.000 1.190 44 A CA 2.548 54.321 52.037 -0.440 0.000 0.647 44 A CB -1.265 17.487 19.000 -0.415 0.000 0.821 44 A HN 0.486 nan 8.150 nan 0.000 0.457 45 S N -0.479 115.147 115.700 -0.124 0.000 2.345 45 S HA -0.125 4.345 4.470 -0.001 0.000 0.219 45 S C 2.332 176.953 174.600 0.034 0.000 1.031 45 S CA 1.837 60.019 58.200 -0.030 0.000 0.984 45 S CB -0.523 62.652 63.200 -0.041 0.000 0.874 45 S HN 0.918 nan 8.310 nan 0.000 0.451 46 S N -0.186 115.533 115.700 0.031 0.000 2.447 46 S HA -0.102 4.367 4.470 -0.001 0.000 0.233 46 S C 1.712 176.393 174.600 0.135 0.000 1.006 46 S CA 0.916 59.181 58.200 0.109 0.000 0.957 46 S CB -0.853 62.454 63.200 0.178 0.000 0.773 46 S HN 0.677 nan 8.310 nan 0.000 0.507 47 Y N 2.512 122.701 120.300 -0.185 0.000 2.114 47 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 47 Y C 2.350 178.293 175.900 0.072 0.000 1.143 47 Y CA 1.803 59.786 58.100 -0.195 0.000 1.135 47 Y CB -0.498 37.818 38.460 -0.240 0.000 0.980 47 Y HN 0.148 nan 8.280 nan 0.000 0.499 48 V N -0.983 119.097 119.914 0.276 0.000 2.358 48 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 48 V C 2.330 178.552 176.094 0.214 0.000 1.047 48 V CA 2.019 64.478 62.300 0.264 0.000 1.035 48 V CB -0.915 31.072 31.823 0.274 0.000 0.658 48 V HN 0.353 nan 8.190 nan 0.000 0.452 49 S N -0.310 115.491 115.700 0.168 0.000 2.440 49 S HA -0.192 4.278 4.470 -0.001 0.000 0.238 49 S C 2.037 176.726 174.600 0.147 0.000 1.010 49 S CA 1.787 60.075 58.200 0.147 0.000 0.972 49 S CB -0.345 62.924 63.200 0.114 0.000 0.774 49 S HN 0.687 nan 8.310 nan 0.000 0.501 50 T N 2.392 117.037 114.554 0.152 0.000 2.732 50 T HA 0.097 4.446 4.350 -0.001 0.000 0.261 50 T C 1.727 176.511 174.700 0.139 0.000 1.040 50 T CA 0.919 63.118 62.100 0.165 0.000 1.145 50 T CB -0.314 68.656 68.868 0.171 0.000 0.866 50 T HN 0.319 nan 8.240 nan 0.000 0.427 51 I N 1.279 121.881 120.570 0.052 0.000 2.335 51 I HA -0.224 3.946 4.170 -0.001 0.000 0.251 51 I C 2.740 178.858 176.117 0.002 0.000 1.129 51 I CA 1.305 62.572 61.300 -0.055 0.000 1.402 51 I CB -0.419 37.413 38.000 -0.281 0.000 1.069 51 I HN 0.355 nan 8.210 nan 0.000 0.424 52 Q N -0.317 119.600 119.800 0.195 0.000 2.119 52 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 52 Q C 2.401 178.487 176.000 0.144 0.000 0.972 52 Q CA 1.731 57.719 55.803 0.308 0.000 0.847 52 Q CB -0.251 28.669 28.738 0.303 0.000 0.903 52 Q HN 0.398 nan 8.270 nan 0.000 0.433 53 S N 0.605 116.362 115.700 0.095 0.000 2.383 53 S HA -0.077 4.393 4.470 -0.001 0.000 0.227 53 S C 1.930 176.505 174.600 -0.041 0.000 1.026 53 S CA 0.606 58.823 58.200 0.029 0.000 0.981 53 S CB -0.110 63.114 63.200 0.041 0.000 0.818 53 S HN 0.242 nan 8.310 nan 0.000 0.472 54 L N 1.204 122.418 121.223 -0.015 0.000 1.961 54 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 54 L C 3.026 179.857 176.870 -0.065 0.000 1.072 54 L CA 1.376 56.167 54.840 -0.082 0.000 0.749 54 L CB -0.975 41.106 42.059 0.037 0.000 0.889 54 L HN 0.406 nan 8.230 nan 0.000 0.432 55 A N -0.150 122.676 122.820 0.010 0.000 1.971 55 A HA -0.320 4.000 4.320 -0.001 0.000 0.222 55 A C 2.389 179.994 177.584 0.036 0.000 1.182 55 A CA 2.395 54.466 52.037 0.056 0.000 0.649 55 A CB -0.603 18.478 19.000 0.136 0.000 0.818 55 A HN 0.402 nan 8.150 nan 0.000 0.458 56 K N -0.080 120.319 120.400 -0.001 0.000 2.007 56 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 56 K C 2.322 178.846 176.600 -0.126 0.000 1.047 56 K CA 1.671 57.939 56.287 -0.032 0.000 0.937 56 K CB -0.220 32.263 32.500 -0.028 0.000 0.718 56 K HN 0.625 nan 8.250 nan 0.000 0.438 57 S N -0.523 115.026 115.700 -0.252 0.000 2.419 57 S HA -0.149 4.321 4.470 -0.001 0.000 0.233 57 S C 1.297 175.542 174.600 -0.592 0.000 1.016 57 S CA 0.763 58.686 58.200 -0.460 0.000 0.974 57 S CB -0.400 62.394 63.200 -0.676 0.000 0.786 57 S HN 0.397 nan 8.310 nan 0.000 0.492 58 Y N 1.721 121.832 120.300 -0.314 0.000 2.708 58 Y HA 0.432 4.981 4.550 -0.001 0.000 0.287 58 Y C 1.133 176.954 175.900 -0.132 0.000 1.145 58 Y CA -0.303 57.570 58.100 -0.379 0.000 1.249 58 Y CB -0.007 38.066 38.460 -0.646 0.000 1.152 58 Y HN 0.248 nan 8.280 nan 0.000 0.532 59 S N 1.335 117.056 115.700 0.035 0.000 3.427 59 S HA -0.270 4.199 4.470 -0.001 0.000 0.373 59 S C 0.377 175.061 174.600 0.140 0.000 0.973 59 S CA 0.105 58.354 58.200 0.081 0.000 1.218 59 S CB -1.132 62.122 63.200 0.090 0.000 0.912 59 S HN 0.544 nan 8.310 nan 0.000 0.483 60 A N 2.340 125.242 122.820 0.135 0.000 2.444 60 A HA 0.352 4.672 4.320 -0.001 0.000 0.287 60 A C 1.285 178.973 177.584 0.173 0.000 1.195 60 A CA 0.080 52.211 52.037 0.157 0.000 0.858 60 A CB 0.240 19.321 19.000 0.135 0.000 1.117 60 A HN 0.659 nan 8.150 nan 0.000 0.521 61 R N 2.059 122.690 120.500 0.217 0.000 2.073 61 R HA -0.032 4.307 4.340 -0.001 0.000 0.229 61 R C -0.363 176.085 176.300 0.248 0.000 1.120 61 R CA 1.739 57.980 56.100 0.235 0.000 0.967 61 R CB -0.021 30.462 30.300 0.305 0.000 0.862 61 R HN 0.621 nan 8.270 nan 0.000 0.436 62 T N 0.385 115.093 114.554 0.256 0.000 2.893 62 T HA 0.380 4.729 4.350 -0.001 0.000 0.293 62 T C -1.096 173.674 174.700 0.117 0.000 1.027 62 T CA -0.439 61.785 62.100 0.207 0.000 0.988 62 T CB 2.503 71.523 68.868 0.252 0.000 1.043 62 T HN -0.044 nan 8.240 nan 0.000 0.461 63 T N 2.881 117.551 114.554 0.194 0.000 2.881 63 T HA 0.650 5.000 4.350 -0.001 0.000 0.290 63 T C -0.669 174.136 174.700 0.176 0.000 1.000 63 T CA -0.486 61.692 62.100 0.130 0.000 0.978 63 T CB 0.636 69.541 68.868 0.062 0.000 0.997 63 T HN 0.434 nan 8.240 nan 0.000 0.443 64 I N 2.787 123.431 120.570 0.124 0.000 2.447 64 I HA 0.441 4.610 4.170 -0.001 0.000 0.287 64 I C -0.470 175.765 176.117 0.196 0.000 1.023 64 I CA -1.094 60.341 61.300 0.225 0.000 1.083 64 I CB 2.001 40.152 38.000 0.252 0.000 1.245 64 I HN 0.255 nan 8.210 nan 0.000 0.434 65 V N 7.264 127.303 119.914 0.208 0.000 2.465 65 V HA 0.454 4.573 4.120 -0.001 0.000 0.279 65 V C 0.065 176.275 176.094 0.194 0.000 1.045 65 V CA -0.361 62.033 62.300 0.158 0.000 0.938 65 V CB 1.576 33.481 31.823 0.137 0.000 0.986 65 V HN 0.473 nan 8.190 nan 0.000 0.467 66 L N 3.798 125.115 121.223 0.157 0.000 2.354 66 L HA 0.929 5.268 4.340 -0.001 0.000 0.269 66 L C 0.407 177.235 176.870 -0.071 0.000 1.005 66 L CA -0.341 54.583 54.840 0.140 0.000 0.819 66 L CB 2.253 44.475 42.059 0.270 0.000 1.311 66 L HN 0.766 nan 8.230 nan 0.000 0.423 67 G N -0.158 108.545 108.800 -0.162 0.000 2.619 67 G HA2 0.528 4.488 3.960 -0.001 0.000 0.296 67 G HA3 0.528 4.488 3.960 -0.001 0.000 0.296 67 G C -1.798 173.160 174.900 0.097 0.000 1.334 67 G CA -0.408 44.546 45.100 -0.242 0.000 0.934 67 G HN 0.414 nan 8.290 nan 0.000 0.476 68 D N 0.479 121.042 120.400 0.272 0.000 2.317 68 D HA 0.315 4.955 4.640 -0.001 0.000 0.234 68 D C -0.314 176.124 176.300 0.231 0.000 1.112 68 D CA 0.093 54.243 54.000 0.249 0.000 0.840 68 D CB 2.204 43.187 40.800 0.304 0.000 1.078 68 D HN 0.302 nan 8.370 nan 0.000 0.486 69 K N 1.814 122.302 120.400 0.147 0.000 2.425 69 K HA 0.505 4.825 4.320 -0.001 0.000 0.259 69 K C 0.299 176.940 176.600 0.069 0.000 0.978 69 K CA -0.356 55.997 56.287 0.111 0.000 0.883 69 K CB 0.922 33.477 32.500 0.092 0.000 1.110 69 K HN 0.594 nan 8.250 nan 0.000 0.436 70 G N 3.385 112.212 108.800 0.045 0.000 2.698 70 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.233 70 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.233 70 G C 0.233 175.159 174.900 0.043 0.000 1.352 70 G CA 0.059 45.171 45.100 0.020 0.000 0.879 70 G HN 0.760 nan 8.290 nan 0.000 0.567 71 K N -1.007 119.414 120.400 0.034 0.000 2.464 71 K HA 0.300 4.619 4.320 -0.001 0.000 0.216 71 K C 0.930 177.579 176.600 0.082 0.000 0.730 71 K CA 1.241 57.562 56.287 0.058 0.000 0.899 71 K CB -0.407 32.115 32.500 0.036 0.000 0.541 71 K HN 1.878 nan 8.250 nan 0.000 0.956 72 S N -1.250 114.484 115.700 0.058 0.000 2.284 72 S HA 0.121 4.591 4.470 -0.001 0.000 0.220 72 S C 0.287 174.891 174.600 0.006 0.000 0.692 72 S CA -0.357 57.869 58.200 0.044 0.000 0.895 72 S CB 0.159 63.398 63.200 0.063 0.000 1.346 72 S HN 0.374 nan 8.310 nan 0.000 0.391 73 V N 4.735 124.656 119.914 0.012 0.000 2.220 73 V HA -0.143 3.977 4.120 -0.001 0.000 0.250 73 V C 2.012 178.088 176.094 -0.030 0.000 1.056 73 V CA 2.820 65.113 62.300 -0.012 0.000 1.016 73 V CB -1.103 30.724 31.823 0.006 0.000 0.639 73 V HN 0.861 nan 8.190 nan 0.000 0.446 74 F N 1.076 120.960 119.950 -0.109 0.000 2.027 74 F HA -0.291 4.236 4.527 -0.001 0.000 0.297 74 F C 2.698 178.440 175.800 -0.097 0.000 1.129 74 F CA 2.368 60.318 58.000 -0.083 0.000 1.195 74 F CB -0.337 38.641 39.000 -0.038 0.000 0.960 74 F HN -0.022 nan 8.300 nan 0.000 0.485 75 R N -0.204 120.270 120.500 -0.043 0.000 2.148 75 R HA -0.091 4.248 4.340 -0.001 0.000 0.227 75 R C 2.258 178.351 176.300 -0.345 0.000 1.103 75 R CA 1.297 57.200 56.100 -0.329 0.000 0.983 75 R CB -0.454 29.342 30.300 -0.840 0.000 0.874 75 R HN 0.388 nan 8.270 nan 0.000 0.451 76 L N 0.782 121.860 121.223 -0.241 0.000 2.156 76 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 76 L C 2.374 179.132 176.870 -0.187 0.000 1.095 76 L CA 1.218 55.977 54.840 -0.135 0.000 0.770 76 L CB -0.249 41.776 42.059 -0.057 0.000 0.914 76 L HN 0.288 nan 8.230 nan 0.000 0.439 77 E N -1.357 118.646 120.200 -0.327 0.000 2.418 77 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 77 E C 1.506 177.761 176.600 -0.575 0.000 1.026 77 E CA 1.032 57.158 56.400 -0.456 0.000 0.862 77 E CB 0.022 29.365 29.700 -0.595 0.000 0.799 77 E HN 0.513 nan 8.360 nan 0.000 0.518 78 H N -0.570 118.333 119.070 -0.279 0.000 2.874 78 H HA 0.324 4.880 4.556 -0.000 0.000 0.264 78 H C -0.315 174.920 175.328 -0.155 0.000 1.007 78 H CA 0.026 55.916 56.048 -0.263 0.000 1.207 78 H CB 1.237 30.757 29.762 -0.403 0.000 1.487 78 H HN 0.135 nan 8.280 nan 0.000 0.505 79 L N 1.264 122.468 121.223 -0.032 0.000 2.628 79 L HA 0.305 4.645 4.340 -0.001 0.000 0.258 79 L C -2.458 174.441 176.870 0.048 0.000 1.027 79 L CA -1.385 53.473 54.840 0.029 0.000 0.910 79 L CB 1.994 44.106 42.059 0.088 0.000 1.157 79 L HN -0.276 nan 8.230 nan 0.000 0.452 80 P HA -0.147 nan 4.420 nan 0.000 0.216 80 P C 0.791 178.131 177.300 0.067 0.000 1.150 80 P CA 1.311 64.427 63.100 0.027 0.000 0.837 80 P CB 0.213 31.916 31.700 0.004 0.000 0.786 81 E N -1.162 119.082 120.200 0.073 0.000 2.511 81 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 81 E C 0.088 176.747 176.600 0.099 0.000 1.066 81 E CA -0.267 56.174 56.400 0.068 0.000 0.871 81 E CB -1.096 28.631 29.700 0.044 0.000 0.863 81 E HN 0.298 nan 8.360 nan 0.000 0.520 82 Y N 3.492 123.795 120.300 0.006 0.000 2.865 82 Y HA -0.166 4.384 4.550 -0.001 0.000 0.338 82 Y C 0.576 176.487 175.900 0.018 0.000 1.269 82 Y CA 0.794 58.903 58.100 0.015 0.000 1.585 82 Y CB 0.050 38.522 38.460 0.019 0.000 1.224 82 Y HN 0.043 nan 8.280 nan 0.000 0.554 83 K N 2.988 123.150 120.400 -0.396 0.000 3.071 83 K HA -0.248 4.072 4.320 -0.001 0.000 0.265 83 K C 1.203 177.750 176.600 -0.090 0.000 1.060 83 K CA 0.477 56.593 56.287 -0.286 0.000 0.767 83 K CB -1.655 30.649 32.500 -0.327 0.000 1.241 83 K HN 0.998 nan 8.250 nan 0.000 0.486 84 G N 1.789 110.561 108.800 -0.047 0.000 2.402 84 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.216 84 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.216 84 G C 1.193 176.091 174.900 -0.003 0.000 1.162 84 G CA 1.112 46.210 45.100 -0.004 0.000 0.777 84 G HN 0.554 nan 8.290 nan 0.000 0.539 85 N N 1.112 119.800 118.700 -0.019 0.000 2.192 85 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 85 N C 1.950 177.465 175.510 0.008 0.000 1.013 85 N CA 1.069 54.115 53.050 -0.008 0.000 0.863 85 N CB -0.350 38.123 38.487 -0.023 0.000 0.990 85 N HN 0.143 nan 8.380 nan 0.000 0.430 86 R N 0.584 121.081 120.500 -0.005 0.000 2.115 86 R HA -0.012 4.328 4.340 -0.001 0.000 0.230 86 R C 0.914 177.255 176.300 0.068 0.000 1.111 86 R CA 0.971 57.085 56.100 0.023 0.000 0.976 86 R CB -0.568 29.730 30.300 -0.004 0.000 0.870 86 R HN 0.478 nan 8.270 nan 0.000 0.445 87 D N 0.363 120.796 120.400 0.055 0.000 2.137 87 D HA -0.119 4.521 4.640 -0.001 0.000 0.202 87 D C 1.781 178.155 176.300 0.124 0.000 0.970 87 D CA 0.801 54.855 54.000 0.088 0.000 0.837 87 D CB -0.034 40.799 40.800 0.055 0.000 0.981 87 D HN 0.111 nan 8.370 nan 0.000 0.475 88 E N 1.625 121.871 120.200 0.076 0.000 2.150 88 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 88 E C 1.841 178.479 176.600 0.064 0.000 0.985 88 E CA 0.935 57.371 56.400 0.060 0.000 0.814 88 E CB -0.037 29.683 29.700 0.034 0.000 0.752 88 E HN 0.147 nan 8.360 nan 0.000 0.466 89 K N -1.141 119.305 120.400 0.077 0.000 2.057 89 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 89 K C 2.091 178.755 176.600 0.107 0.000 1.050 89 K CA 1.242 57.572 56.287 0.073 0.000 0.935 89 K CB -0.373 32.169 32.500 0.070 0.000 0.715 89 K HN 0.205 nan 8.250 nan 0.000 0.439 90 Y N 0.785 121.106 120.300 0.034 0.000 2.242 90 Y HA -0.084 4.466 4.550 -0.001 0.000 0.291 90 Y C 1.914 177.834 175.900 0.033 0.000 1.137 90 Y CA 1.235 59.363 58.100 0.047 0.000 1.181 90 Y CB -0.309 38.186 38.460 0.058 0.000 0.989 90 Y HN 0.164 nan 8.280 nan 0.000 0.527 91 A N -0.025 122.833 122.820 0.062 0.000 1.972 91 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 91 A C 1.967 179.509 177.584 -0.070 0.000 1.169 91 A CA 1.815 53.844 52.037 -0.013 0.000 0.635 91 A CB -0.534 18.493 19.000 0.045 0.000 0.810 91 A HN 0.664 nan 8.150 nan 0.000 0.446 92 Q N -0.188 119.584 119.800 -0.047 0.000 2.403 92 Q HA 0.060 4.400 4.340 -0.001 0.000 0.203 92 Q C 0.046 176.002 176.000 -0.074 0.000 0.932 92 Q CA -0.191 55.584 55.803 -0.048 0.000 0.945 92 Q CB 0.183 28.908 28.738 -0.020 0.000 1.045 92 Q HN 0.567 nan 8.270 nan 0.000 0.511 93 R N 1.635 122.059 120.500 -0.127 0.000 2.641 93 R HA 0.104 4.443 4.340 -0.001 0.000 0.269 93 R C 0.660 176.884 176.300 -0.127 0.000 1.074 93 R CA 0.277 56.300 56.100 -0.127 0.000 1.133 93 R CB 0.045 30.235 30.300 -0.182 0.000 1.029 93 R HN 0.055 nan 8.270 nan 0.000 0.488 94 T N -2.548 111.956 114.554 -0.084 0.000 2.816 94 T HA 0.011 4.360 4.350 -0.001 0.000 0.282 94 T C 1.271 175.928 174.700 -0.073 0.000 0.993 94 T CA -0.690 61.370 62.100 -0.067 0.000 0.994 94 T CB 1.192 70.035 68.868 -0.041 0.000 1.025 94 T HN 0.713 nan 8.240 nan 0.000 0.529 95 E N 0.158 120.326 120.200 -0.053 0.000 2.086 95 E HA -0.288 4.061 4.350 -0.001 0.000 0.200 95 E C 1.975 178.557 176.600 -0.029 0.000 1.012 95 E CA 1.904 58.278 56.400 -0.042 0.000 0.812 95 E CB -0.120 29.565 29.700 -0.026 0.000 0.743 95 E HN 0.870 nan 8.360 nan 0.000 0.453 96 E N -0.141 120.047 120.200 -0.021 0.000 2.106 96 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 96 E C 1.944 178.541 176.600 -0.004 0.000 0.984 96 E CA 1.114 57.509 56.400 -0.008 0.000 0.806 96 E CB 0.091 29.788 29.700 -0.006 0.000 0.750 96 E HN 0.347 nan 8.360 nan 0.000 0.458 97 E N 0.445 120.635 120.200 -0.017 0.000 2.047 97 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 97 E C 2.120 178.727 176.600 0.012 0.000 0.987 97 E CA 0.994 57.390 56.400 -0.007 0.000 0.799 97 E CB 0.047 29.733 29.700 -0.025 0.000 0.752 97 E HN 0.166 nan 8.360 nan 0.000 0.449 98 K N 0.712 121.087 120.400 -0.042 0.000 2.009 98 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 98 K C 2.293 178.958 176.600 0.109 0.000 1.049 98 K CA 1.226 57.500 56.287 -0.022 0.000 0.929 98 K CB -0.268 32.136 32.500 -0.160 0.000 0.714 98 K HN 0.051 nan 8.250 nan 0.000 0.440 99 A N 1.590 124.442 122.820 0.055 0.000 1.978 99 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 99 A C 2.100 179.718 177.584 0.058 0.000 1.170 99 A CA 1.275 53.346 52.037 0.056 0.000 0.636 99 A CB -0.490 18.525 19.000 0.026 0.000 0.810 99 A HN 0.265 nan 8.150 nan 0.000 0.448 100 L N -0.178 121.080 121.223 0.059 0.000 2.056 100 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 100 L C 1.558 178.486 176.870 0.097 0.000 1.078 100 L CA 2.438 57.309 54.840 0.052 0.000 0.749 100 L CB -0.666 41.417 42.059 0.040 0.000 0.901 100 L HN 0.288 nan 8.230 nan 0.000 0.433 101 D N -0.583 119.929 120.400 0.187 0.000 2.178 101 D HA -0.148 4.492 4.640 -0.001 0.000 0.202 101 D C 2.087 178.632 176.300 0.407 0.000 0.974 101 D CA 0.664 54.863 54.000 0.332 0.000 0.841 101 D CB 0.106 41.205 40.800 0.499 0.000 0.953 101 D HN 0.387 nan 8.370 nan 0.000 0.478 102 E N 0.718 121.085 120.200 0.278 0.000 2.106 102 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 102 E C 1.912 178.540 176.600 0.047 0.000 0.984 102 E CA 0.574 57.093 56.400 0.198 0.000 0.806 102 E CB -0.015 29.760 29.700 0.125 0.000 0.750 102 E HN 0.459 nan 8.360 nan 0.000 0.458 103 Q N -0.298 119.470 119.800 -0.052 0.000 1.993 103 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 103 Q C 2.271 177.950 176.000 -0.536 0.000 0.984 103 Q CA 1.722 57.333 55.803 -0.319 0.000 0.837 103 Q CB -0.496 28.060 28.738 -0.303 0.000 0.902 103 Q HN 0.244 nan 8.270 nan 0.000 0.423 104 F N 0.661 120.351 119.950 -0.432 0.000 2.087 104 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 104 F C 1.456 177.016 175.800 -0.399 0.000 1.100 104 F CA 1.546 59.308 58.000 -0.397 0.000 1.226 104 F CB -0.549 38.209 39.000 -0.402 0.000 0.983 104 F HN 0.147 nan 8.300 nan 0.000 0.479 105 F N 0.753 120.375 119.950 -0.546 0.000 2.699 105 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 105 F C 2.233 177.755 175.800 -0.464 0.000 1.154 105 F CA 0.868 58.503 58.000 -0.608 0.000 1.457 105 F CB -0.435 38.423 39.000 -0.237 0.000 1.106 105 F HN 0.063 nan 8.300 nan 0.000 0.585 106 E N -1.176 118.860 120.200 -0.272 0.000 2.166 106 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 106 E C 2.247 178.710 176.600 -0.228 0.000 0.967 106 E CA 0.698 56.976 56.400 -0.204 0.000 0.840 106 E CB -0.526 29.078 29.700 -0.160 0.000 0.795 106 E HN 0.480 nan 8.360 nan 0.000 0.470 107 Y N 0.593 120.623 120.300 -0.450 0.000 2.181 107 Y HA -0.206 4.343 4.550 -0.001 0.000 0.288 107 Y C 2.525 177.840 175.900 -0.976 0.000 1.146 107 Y CA 0.180 57.859 58.100 -0.702 0.000 1.164 107 Y CB -0.076 37.927 38.460 -0.762 0.000 0.982 107 Y HN 0.043 nan 8.280 nan 0.000 0.515 108 L N 1.085 121.817 121.223 -0.820 0.000 2.042 108 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 108 L C 2.005 178.236 176.870 -1.066 0.000 1.076 108 L CA 1.828 56.044 54.840 -1.040 0.000 0.749 108 L CB -0.547 40.820 42.059 -1.153 0.000 0.893 108 L HN 0.030 nan 8.230 nan 0.000 0.432 109 K N -0.712 119.317 120.400 -0.619 0.000 2.097 109 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 109 K C 1.741 178.191 176.600 -0.250 0.000 1.049 109 K CA 1.415 57.510 56.287 -0.319 0.000 0.933 109 K CB -0.272 32.142 32.500 -0.143 0.000 0.717 109 K HN 0.367 nan 8.250 nan 0.000 0.442 110 D N 0.878 121.084 120.400 -0.322 0.000 2.097 110 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 110 D C 1.903 178.019 176.300 -0.306 0.000 0.984 110 D CA 1.359 55.198 54.000 -0.269 0.000 0.826 110 D CB -0.323 40.300 40.800 -0.296 0.000 0.973 110 D HN 0.160 nan 8.370 nan 0.000 0.460 111 A N 0.660 123.153 122.820 -0.545 0.000 1.859 111 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 111 A C 2.292 179.794 177.584 -0.136 0.000 1.198 111 A CA 1.395 53.093 52.037 -0.566 0.000 0.629 111 A CB -1.378 16.908 19.000 -1.190 0.000 0.830 111 A HN 0.306 nan 8.150 nan 0.000 0.446 112 F N -0.446 119.366 119.950 -0.230 0.000 2.192 112 F HA -0.234 4.293 4.527 -0.001 0.000 0.301 112 F C 2.521 178.312 175.800 -0.016 0.000 1.079 112 F CA 1.164 59.137 58.000 -0.045 0.000 1.303 112 F CB -0.080 38.906 39.000 -0.025 0.000 1.024 112 F HN 0.396 nan 8.300 nan 0.000 0.494 113 E N 1.141 121.417 120.200 0.127 0.000 2.072 113 E HA -0.180 4.169 4.350 -0.001 0.000 0.190 113 E C 1.910 178.537 176.600 0.045 0.000 0.982 113 E CA 0.804 57.239 56.400 0.057 0.000 0.803 113 E CB -0.413 29.286 29.700 -0.002 0.000 0.755 113 E HN 0.270 nan 8.360 nan 0.000 0.453 114 L N 0.169 121.410 121.223 0.029 0.000 2.056 114 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 114 L C 2.169 179.102 176.870 0.105 0.000 1.078 114 L CA 1.547 56.409 54.840 0.037 0.000 0.749 114 L CB -0.797 41.266 42.059 0.007 0.000 0.901 114 L HN 0.312 nan 8.230 nan 0.000 0.433 115 C N -0.117 119.297 119.300 0.191 0.000 2.403 115 C HA -0.191 4.268 4.460 -0.001 0.000 0.279 115 C C 2.686 177.791 174.990 0.193 0.000 1.269 115 C CA 0.836 60.024 59.018 0.284 0.000 1.774 115 C CB -1.071 26.892 27.740 0.373 0.000 1.993 115 C HN 0.489 nan 8.230 nan 0.000 0.496 116 K N 0.527 120.992 120.400 0.107 0.000 2.152 116 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 116 K C 2.090 178.695 176.600 0.008 0.000 1.048 116 K CA 1.989 58.300 56.287 0.040 0.000 0.933 116 K CB -0.638 31.869 32.500 0.011 0.000 0.721 116 K HN 0.767 nan 8.250 nan 0.000 0.447 117 T N -1.490 113.067 114.554 0.006 0.000 2.881 117 T HA -0.114 4.236 4.350 -0.001 0.000 0.270 117 T C 1.820 176.471 174.700 -0.083 0.000 1.068 117 T CA 1.811 63.894 62.100 -0.030 0.000 1.131 117 T CB -0.216 68.638 68.868 -0.023 0.000 0.871 117 T HN 0.101 nan 8.240 nan 0.000 0.479 118 T N 0.516 115.000 114.554 -0.118 0.000 3.480 118 T HA 0.409 4.758 4.350 -0.001 0.000 0.229 118 T C 0.127 174.569 174.700 -0.430 0.000 0.944 118 T CA -0.175 61.700 62.100 -0.376 0.000 1.388 118 T CB -0.223 68.256 68.868 -0.647 0.000 1.180 118 T HN 0.353 nan 8.240 nan 0.000 0.414 119 F N 1.628 121.608 119.950 0.050 0.000 2.403 119 F HA 0.551 5.078 4.527 -0.001 0.000 0.326 119 F C -2.607 173.207 175.800 0.022 0.000 1.081 119 F CA -3.172 54.861 58.000 0.055 0.000 1.041 119 F CB -0.347 38.704 39.000 0.085 0.000 1.234 119 F HN -0.117 nan 8.300 nan 0.000 0.503 120 P HA 0.172 nan 4.420 nan 0.000 0.268 120 P C -0.850 176.432 177.300 -0.030 0.000 1.204 120 P CA 0.059 63.168 63.100 0.014 0.000 0.768 120 P CB 0.637 32.422 31.700 0.142 0.000 0.842 121 T N 3.618 117.991 114.554 -0.301 0.000 2.861 121 T HA 0.633 4.982 4.350 -0.001 0.000 0.287 121 T C -0.814 173.619 174.700 -0.446 0.000 1.003 121 T CA -0.167 61.826 62.100 -0.179 0.000 0.977 121 T CB 0.463 69.302 68.868 -0.049 0.000 0.996 121 T HN 0.043 nan 8.240 nan 0.000 0.448 122 F N 1.668 121.660 119.950 0.070 0.000 2.540 122 F HA 0.633 5.160 4.527 -0.001 0.000 0.317 122 F C 0.420 176.214 175.800 -0.009 0.000 1.104 122 F CA -0.840 57.217 58.000 0.095 0.000 0.913 122 F CB 2.371 41.532 39.000 0.268 0.000 1.170 122 F HN 0.517 nan 8.300 nan 0.000 0.450 123 T N 1.019 115.669 114.554 0.161 0.000 3.031 123 T HA 0.710 5.059 4.350 -0.001 0.000 0.305 123 T C -0.997 173.746 174.700 0.072 0.000 0.985 123 T CA -0.466 61.679 62.100 0.075 0.000 1.008 123 T CB 0.774 69.675 68.868 0.054 0.000 1.005 123 T HN 0.486 nan 8.240 nan 0.000 0.444 124 I N 2.925 123.508 120.570 0.022 0.000 2.420 124 I HA 0.405 4.575 4.170 -0.001 0.000 0.282 124 I C 0.489 176.606 176.117 -0.001 0.000 1.019 124 I CA -1.006 60.288 61.300 -0.009 0.000 1.130 124 I CB 1.739 39.674 38.000 -0.109 0.000 1.262 124 I HN 0.628 nan 8.210 nan 0.000 0.454 125 R N 5.266 125.777 120.500 0.018 0.000 2.502 125 R HA 0.199 4.538 4.340 -0.001 0.000 0.292 125 R C 1.012 177.316 176.300 0.008 0.000 0.998 125 R CA 1.432 57.544 56.100 0.020 0.000 1.056 125 R CB 0.224 30.535 30.300 0.020 0.000 0.939 125 R HN 0.959 nan 8.270 nan 0.000 0.411 126 G N 2.151 110.960 108.800 0.015 0.000 2.141 126 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.242 126 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.242 126 G C -0.533 174.371 174.900 0.007 0.000 0.982 126 G CA -0.030 45.077 45.100 0.012 0.000 0.662 126 G HN 0.573 nan 8.290 nan 0.000 0.527 127 V N 0.640 120.554 119.914 0.001 0.000 2.567 127 V HA 0.387 4.506 4.120 -0.001 0.000 0.298 127 V C 0.289 176.389 176.094 0.010 0.000 1.047 127 V CA -1.081 61.205 62.300 -0.024 0.000 0.880 127 V CB 1.766 33.528 31.823 -0.102 0.000 1.009 127 V HN 0.379 nan 8.190 nan 0.000 0.429 128 E N 2.115 122.340 120.200 0.042 0.000 2.398 128 E HA 0.311 4.661 4.350 -0.001 0.000 0.263 128 E C 1.160 177.814 176.600 0.090 0.000 1.046 128 E CA 0.410 56.872 56.400 0.104 0.000 0.908 128 E CB 1.493 31.276 29.700 0.139 0.000 0.963 128 E HN 0.820 nan 8.360 nan 0.000 0.431 129 A N 3.317 126.244 122.820 0.179 0.000 1.933 129 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 129 A C 1.473 179.185 177.584 0.214 0.000 1.175 129 A CA 1.987 54.161 52.037 0.229 0.000 0.628 129 A CB -0.533 18.684 19.000 0.361 0.000 0.814 129 A HN 0.750 nan 8.150 nan 0.000 0.444 130 D N -0.203 120.347 120.400 0.249 0.000 2.350 130 D HA -0.116 4.524 4.640 -0.001 0.000 0.216 130 D C 0.966 177.152 176.300 -0.189 0.000 0.968 130 D CA 1.068 55.014 54.000 -0.090 0.000 0.894 130 D CB -0.265 40.586 40.800 0.085 0.000 0.909 130 D HN 0.395 nan 8.370 nan 0.000 0.520 131 D N 0.074 120.432 120.400 -0.070 0.000 2.146 131 D HA 0.008 4.648 4.640 -0.001 0.000 0.209 131 D C 2.147 178.400 176.300 -0.077 0.000 0.973 131 D CA 0.650 54.591 54.000 -0.098 0.000 0.860 131 D CB -0.162 40.576 40.800 -0.105 0.000 1.015 131 D HN 0.205 nan 8.370 nan 0.000 0.465 132 M N 1.048 120.602 119.600 -0.078 0.000 2.082 132 M HA -0.212 4.267 4.480 -0.001 0.000 0.258 132 M C 2.393 178.759 176.300 0.110 0.000 1.069 132 M CA 1.663 56.960 55.300 -0.004 0.000 1.102 132 M CB -0.306 32.213 32.600 -0.134 0.000 1.336 132 M HN -0.034 nan 8.290 nan 0.000 0.404 133 A N 0.492 123.284 122.820 -0.047 0.000 1.873 133 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 133 A C 2.396 179.853 177.584 -0.212 0.000 1.193 133 A CA 2.404 54.324 52.037 -0.195 0.000 0.629 133 A CB -1.232 17.354 19.000 -0.690 0.000 0.826 133 A HN 0.542 nan 8.150 nan 0.000 0.447 134 A N -1.834 120.829 122.820 -0.262 0.000 1.917 134 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 134 A C 2.187 179.753 177.584 -0.029 0.000 1.182 134 A CA 1.971 53.903 52.037 -0.177 0.000 0.633 134 A CB -0.827 18.073 19.000 -0.167 0.000 0.819 134 A HN 0.788 nan 8.150 nan 0.000 0.448 135 Y N 0.242 120.491 120.300 -0.085 0.000 2.314 135 Y HA -0.063 4.487 4.550 -0.001 0.000 0.293 135 Y C 1.950 177.838 175.900 -0.021 0.000 1.129 135 Y CA 1.061 59.147 58.100 -0.023 0.000 1.201 135 Y CB -0.220 38.277 38.460 0.062 0.000 0.999 135 Y HN 0.284 nan 8.280 nan 0.000 0.541 136 I N -1.449 119.068 120.570 -0.089 0.000 2.252 136 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 136 I C 2.199 178.204 176.117 -0.186 0.000 1.102 136 I CA 1.016 62.195 61.300 -0.200 0.000 1.385 136 I CB -0.490 37.448 38.000 -0.103 0.000 1.064 136 I HN 0.003 nan 8.210 nan 0.000 0.414 137 V N 1.958 121.787 119.914 -0.142 0.000 2.407 137 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 137 V C 2.378 178.414 176.094 -0.096 0.000 1.055 137 V CA 2.316 64.544 62.300 -0.121 0.000 1.049 137 V CB -0.721 31.027 31.823 -0.126 0.000 0.662 137 V HN 0.562 nan 8.190 nan 0.000 0.455 138 K N -0.506 119.828 120.400 -0.111 0.000 2.361 138 K HA 0.067 4.386 4.320 -0.001 0.000 0.196 138 K C 1.982 178.526 176.600 -0.093 0.000 1.039 138 K CA 0.797 57.036 56.287 -0.080 0.000 1.001 138 K CB 0.036 32.498 32.500 -0.063 0.000 0.795 138 K HN 0.370 nan 8.250 nan 0.000 0.495 139 L N 1.416 122.516 121.223 -0.205 0.000 2.117 139 L HA 0.156 4.496 4.340 -0.001 0.000 0.200 139 L C 2.131 178.985 176.870 -0.027 0.000 1.110 139 L CA 1.020 55.727 54.840 -0.222 0.000 0.774 139 L CB 0.019 41.765 42.059 -0.522 0.000 0.934 139 L HN 0.336 nan 8.230 nan 0.000 0.456 140 I N -3.763 116.754 120.570 -0.088 0.000 3.928 140 I HA 0.240 4.410 4.170 -0.001 0.000 0.335 140 I C 1.792 177.895 176.117 -0.023 0.000 1.325 140 I CA 0.474 61.728 61.300 -0.076 0.000 1.107 140 I CB -0.204 37.797 38.000 0.001 0.000 1.014 140 I HN 0.138 nan 8.210 nan 0.000 0.400 141 G N 2.397 111.196 108.800 -0.002 0.000 2.470 141 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 141 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 141 G C 1.628 176.567 174.900 0.064 0.000 1.121 141 G CA 1.224 46.342 45.100 0.031 0.000 0.766 141 G HN 0.768 nan 8.290 nan 0.000 0.553 142 H N 0.082 119.182 119.070 0.049 0.000 2.502 142 H HA 0.154 4.710 4.556 -0.001 0.000 0.283 142 H C 2.070 177.400 175.328 0.004 0.000 1.015 142 H CA 0.406 56.464 56.048 0.015 0.000 1.298 142 H CB -0.421 29.329 29.762 -0.021 0.000 1.411 142 H HN 0.349 nan 8.280 nan 0.000 0.556 143 L N 0.116 120.965 121.223 -0.623 0.000 2.478 143 L HA 0.022 4.362 4.340 -0.001 0.000 0.223 143 L C 0.055 176.619 176.870 -0.509 0.000 1.140 143 L CA 0.318 54.821 54.840 -0.562 0.000 0.842 143 L CB -0.246 41.370 42.059 -0.739 0.000 0.953 143 L HN 0.101 nan 8.230 nan 0.000 0.452 144 Y N -1.445 118.788 120.300 -0.112 0.000 2.487 144 Y HA 0.222 4.772 4.550 -0.001 0.000 0.337 144 Y C 0.952 176.850 175.900 -0.003 0.000 1.076 144 Y CA -1.283 56.798 58.100 -0.031 0.000 1.115 144 Y CB 0.689 39.145 38.460 -0.007 0.000 1.235 144 Y HN -0.205 nan 8.280 nan 0.000 0.468 145 D N -0.674 119.844 120.400 0.197 0.000 2.078 145 D HA -0.154 4.486 4.640 -0.001 0.000 0.193 145 D C 0.275 176.667 176.300 0.153 0.000 0.990 145 D CA 1.950 56.042 54.000 0.153 0.000 0.827 145 D CB 0.042 40.946 40.800 0.173 0.000 0.975 145 D HN 0.425 nan 8.370 nan 0.000 0.451 146 H N -0.908 118.230 119.070 0.112 0.000 2.821 146 H HA 0.512 5.068 4.556 -0.001 0.000 0.373 146 H C -1.318 173.996 175.328 -0.024 0.000 1.165 146 H CA -0.691 55.366 56.048 0.015 0.000 1.154 146 H CB 1.660 31.445 29.762 0.038 0.000 1.765 146 H HN -0.258 nan 8.280 nan 0.000 0.549 147 V N 3.411 123.253 119.914 -0.120 0.000 2.555 147 V HA 0.232 4.352 4.120 -0.001 0.000 0.302 147 V C -0.980 175.052 176.094 -0.104 0.000 1.038 147 V CA -0.628 61.633 62.300 -0.065 0.000 0.887 147 V CB 1.767 33.489 31.823 -0.168 0.000 0.991 147 V HN 0.624 nan 8.190 nan 0.000 0.434 148 W N 4.403 125.706 121.300 0.005 0.000 2.600 148 W HA 0.679 5.339 4.660 -0.001 0.000 0.325 148 W C -0.604 175.912 176.519 -0.006 0.000 1.034 148 W CA -0.451 56.838 57.345 -0.093 0.000 1.226 148 W CB 1.644 30.868 29.460 -0.392 0.000 1.379 148 W HN 0.305 nan 8.180 nan 0.000 0.466 149 L N 6.331 127.717 121.223 0.272 0.000 2.264 149 L HA 0.338 4.678 4.340 -0.001 0.000 0.287 149 L C -0.204 176.857 176.870 0.319 0.000 1.039 149 L CA -0.896 54.167 54.840 0.372 0.000 0.829 149 L CB 0.351 42.705 42.059 0.491 0.000 1.211 149 L HN 0.254 nan 8.230 nan 0.000 0.427 150 I N 2.761 123.483 120.570 0.253 0.000 2.260 150 I HA 0.222 4.392 4.170 -0.001 0.000 0.297 150 I C 0.451 176.574 176.117 0.009 0.000 1.143 150 I CA 0.576 62.014 61.300 0.229 0.000 1.271 150 I CB 0.094 38.257 38.000 0.273 0.000 1.461 150 I HN 0.525 nan 8.210 nan 0.000 0.530 151 S N 3.244 118.899 115.700 -0.075 0.000 2.558 151 S HA 0.308 4.777 4.470 -0.001 0.000 0.277 151 S C 0.699 175.188 174.600 -0.185 0.000 1.143 151 S CA -0.214 57.825 58.200 -0.269 0.000 0.865 151 S CB 1.426 64.150 63.200 -0.793 0.000 1.102 151 S HN 0.696 nan 8.310 nan 0.000 0.454 152 T N -0.444 114.006 114.554 -0.172 0.000 3.100 152 T HA 0.180 4.530 4.350 -0.001 0.000 0.253 152 T C 0.246 174.870 174.700 -0.126 0.000 1.118 152 T CA 0.338 62.362 62.100 -0.127 0.000 1.058 152 T CB -0.265 68.543 68.868 -0.101 0.000 0.953 152 T HN 0.450 nan 8.240 nan 0.000 0.515 153 D N 1.580 121.878 120.400 -0.171 0.000 2.374 153 D HA 0.356 4.995 4.640 -0.001 0.000 0.240 153 D C 1.519 177.813 176.300 -0.009 0.000 1.229 153 D CA -0.284 53.656 54.000 -0.101 0.000 0.895 153 D CB 0.638 41.357 40.800 -0.136 0.000 1.046 153 D HN 0.213 nan 8.370 nan 0.000 0.498 154 G N 3.365 112.173 108.800 0.013 0.000 2.501 154 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 154 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 154 G C 1.137 176.136 174.900 0.166 0.000 1.114 154 G CA 0.172 45.311 45.100 0.065 0.000 0.757 154 G HN 0.464 nan 8.290 nan 0.000 0.559 155 D N -0.522 120.023 120.400 0.241 0.000 2.351 155 D HA -0.057 4.582 4.640 -0.001 0.000 0.216 155 D C 1.518 178.036 176.300 0.364 0.000 0.968 155 D CA 0.348 54.524 54.000 0.295 0.000 0.899 155 D CB -0.118 40.819 40.800 0.230 0.000 0.907 155 D HN 0.507 nan 8.370 nan 0.000 0.514 156 W N 1.074 122.416 121.300 0.070 0.000 2.770 156 W HA 0.029 4.688 4.660 -0.001 0.000 0.256 156 W C 1.302 177.846 176.519 0.041 0.000 1.291 156 W CA 0.014 57.393 57.345 0.057 0.000 1.396 156 W CB -0.011 29.480 29.460 0.052 0.000 1.114 156 W HN -0.112 nan 8.180 nan 0.000 0.637 157 D N -0.825 119.697 120.400 0.204 0.000 2.384 157 D HA -0.114 4.526 4.640 -0.001 0.000 0.222 157 D C 1.994 178.335 176.300 0.069 0.000 0.976 157 D CA 1.569 55.604 54.000 0.058 0.000 0.915 157 D CB -0.649 40.090 40.800 -0.102 0.000 0.896 157 D HN 0.192 nan 8.370 nan 0.000 0.523 158 T N -2.450 112.211 114.554 0.179 0.000 3.160 158 T HA 0.060 4.409 4.350 -0.001 0.000 0.257 158 T C 1.700 176.428 174.700 0.046 0.000 1.147 158 T CA 0.243 62.450 62.100 0.179 0.000 1.064 158 T CB -0.124 68.827 68.868 0.139 0.000 0.949 158 T HN 0.155 nan 8.240 nan 0.000 0.526 159 L N -0.434 120.794 121.223 0.009 0.000 2.609 159 L HA 0.431 4.771 4.340 -0.001 0.000 0.230 159 L C 0.913 177.757 176.870 -0.044 0.000 1.064 159 L CA -0.318 54.492 54.840 -0.050 0.000 0.873 159 L CB -0.052 41.936 42.059 -0.119 0.000 1.139 159 L HN 0.200 nan 8.230 nan 0.000 0.490 160 L N 1.112 122.324 121.223 -0.019 0.000 2.554 160 L HA -0.017 4.323 4.340 -0.001 0.000 0.293 160 L C 0.742 177.581 176.870 -0.051 0.000 1.252 160 L CA 0.977 55.790 54.840 -0.046 0.000 0.862 160 L CB -0.107 41.945 42.059 -0.013 0.000 1.113 160 L HN 0.369 nan 8.230 nan 0.000 0.510 161 T N -2.910 111.591 114.554 -0.087 0.000 2.626 161 T HA 0.142 4.492 4.350 -0.001 0.000 0.285 161 T C 0.226 174.877 174.700 -0.082 0.000 1.194 161 T CA -0.148 61.909 62.100 -0.071 0.000 1.112 161 T CB 0.968 69.783 68.868 -0.088 0.000 1.714 161 T HN 0.661 nan 8.240 nan 0.000 0.457 162 D N -0.158 120.197 120.400 -0.076 0.000 2.340 162 D HA 0.142 4.782 4.640 -0.001 0.000 0.220 162 D C 0.966 177.180 176.300 -0.143 0.000 1.039 162 D CA 0.107 54.077 54.000 -0.051 0.000 0.866 162 D CB 0.187 40.975 40.800 -0.019 0.000 0.913 162 D HN 0.656 nan 8.370 nan 0.000 0.523 163 K N -0.216 120.009 120.400 -0.293 0.000 2.502 163 K HA 0.198 4.517 4.320 -0.001 0.000 0.211 163 K C -0.145 175.880 176.600 -0.959 0.000 1.259 163 K CA -0.054 55.892 56.287 -0.568 0.000 0.983 163 K CB 2.416 34.740 32.500 -0.293 0.000 1.054 163 K HN -0.089 nan 8.250 nan 0.000 0.572 164 V N 2.034 121.606 119.914 -0.570 0.000 2.357 164 V HA 0.326 4.446 4.120 -0.001 0.000 0.284 164 V C -0.391 175.470 176.094 -0.387 0.000 1.018 164 V CA -0.507 61.528 62.300 -0.441 0.000 0.841 164 V CB 1.364 33.048 31.823 -0.232 0.000 0.991 164 V HN 0.088 nan 8.190 nan 0.000 0.437 165 S N 4.218 119.643 115.700 -0.458 0.000 2.745 165 S HA 0.806 5.275 4.470 -0.001 0.000 0.306 165 S C -0.513 173.897 174.600 -0.316 0.000 1.137 165 S CA -0.891 56.976 58.200 -0.555 0.000 0.900 165 S CB 2.426 64.930 63.200 -1.160 0.000 1.176 165 S HN 0.767 nan 8.310 nan 0.000 0.520 166 R N 0.136 120.587 120.500 -0.082 0.000 2.744 166 R HA 0.647 4.987 4.340 -0.001 0.000 0.279 166 R C -2.118 174.458 176.300 0.460 0.000 0.977 166 R CA -0.594 55.654 56.100 0.247 0.000 0.906 166 R CB 1.213 31.673 30.300 0.267 0.000 1.197 166 R HN 0.569 nan 8.270 nan 0.000 0.463 167 F N 2.014 122.118 119.950 0.257 0.000 2.529 167 F HA 0.501 5.027 4.527 -0.001 0.000 0.320 167 F C -1.156 174.689 175.800 0.075 0.000 1.118 167 F CA -0.481 57.604 58.000 0.140 0.000 0.915 167 F CB 2.259 41.274 39.000 0.025 0.000 1.161 167 F HN 0.422 nan 8.300 nan 0.000 0.445 168 S N 5.626 120.813 115.700 -0.854 0.000 2.449 168 S HA 0.378 4.848 4.470 -0.001 0.000 0.310 168 S C 0.510 174.433 174.600 -1.128 0.000 1.096 168 S CA -0.429 57.337 58.200 -0.723 0.000 1.095 168 S CB 0.373 63.475 63.200 -0.164 0.000 1.007 168 S HN 0.659 nan 8.310 nan 0.000 0.474 169 F N 2.976 122.472 119.950 -0.757 0.000 2.325 169 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 169 F C 2.506 178.133 175.800 -0.287 0.000 1.090 169 F CA 1.262 58.976 58.000 -0.476 0.000 1.392 169 F CB -0.244 38.577 39.000 -0.299 0.000 1.053 169 F HN 0.560 nan 8.300 nan 0.000 0.521 170 T N -1.075 113.431 114.554 -0.080 0.000 2.590 170 T HA -0.204 4.145 4.350 -0.001 0.000 0.257 170 T C 2.224 176.890 174.700 -0.056 0.000 1.080 170 T CA 2.267 64.338 62.100 -0.049 0.000 1.180 170 T CB -0.929 67.916 68.868 -0.039 0.000 0.865 170 T HN 0.360 nan 8.240 nan 0.000 0.403 171 T N -0.102 114.414 114.554 -0.063 0.000 2.881 171 T HA -0.118 4.232 4.350 -0.001 0.000 0.270 171 T C 1.237 175.893 174.700 -0.073 0.000 1.068 171 T CA 0.947 63.025 62.100 -0.037 0.000 1.131 171 T CB -0.423 68.459 68.868 0.025 0.000 0.871 171 T HN 0.252 nan 8.240 nan 0.000 0.479 172 R N 1.620 122.027 120.500 -0.156 0.000 3.261 172 R HA -0.118 4.221 4.340 -0.001 0.000 0.257 172 R C -0.864 175.414 176.300 -0.037 0.000 1.014 172 R CA 0.492 56.529 56.100 -0.105 0.000 0.681 172 R CB -1.740 28.549 30.300 -0.019 0.000 1.155 172 R HN 0.734 nan 8.270 nan 0.000 0.424 173 R N -0.164 120.252 120.500 -0.139 0.000 2.905 173 R HA 0.511 4.851 4.340 -0.001 0.000 0.260 173 R C -0.573 175.636 176.300 -0.152 0.000 1.086 173 R CA -0.966 55.016 56.100 -0.197 0.000 0.978 173 R CB 1.240 31.253 30.300 -0.477 0.000 1.215 173 R HN 0.209 nan 8.270 nan 0.000 0.480 174 E N 0.978 121.060 120.200 -0.196 0.000 2.199 174 E HA 0.269 4.619 4.350 -0.001 0.000 0.265 174 E C -1.448 175.042 176.600 -0.184 0.000 0.882 174 E CA -0.519 55.921 56.400 0.066 0.000 0.759 174 E CB 1.887 31.844 29.700 0.429 0.000 1.148 174 E HN 0.386 nan 8.360 nan 0.000 0.412 175 Y N 1.560 121.930 120.300 0.118 0.000 2.369 175 Y HA 0.270 4.820 4.550 -0.001 0.000 0.337 175 Y C 0.163 176.020 175.900 -0.071 0.000 0.961 175 Y CA -0.689 57.433 58.100 0.038 0.000 1.186 175 Y CB 0.718 39.150 38.460 -0.048 0.000 1.139 175 Y HN 0.553 nan 8.280 nan 0.000 0.494 176 H N 1.208 120.370 119.070 0.153 0.000 2.523 176 H HA 0.186 4.742 4.556 0.000 0.000 0.345 176 H C 0.691 176.074 175.328 0.092 0.000 1.261 176 H CA -0.807 55.291 56.048 0.082 0.000 1.343 176 H CB 1.208 31.008 29.762 0.063 0.000 1.650 176 H HN 0.616 nan 8.280 nan 0.000 0.591 177 L N 1.056 122.375 121.223 0.161 0.000 2.275 177 L HA -0.043 4.296 4.340 -0.001 0.000 0.215 177 L C 1.898 178.839 176.870 0.118 0.000 1.119 177 L CA 1.379 56.282 54.840 0.105 0.000 0.790 177 L CB -0.356 41.739 42.059 0.062 0.000 0.919 177 L HN 0.616 nan 8.230 nan 0.000 0.443 178 R N -1.894 118.692 120.500 0.142 0.000 2.307 178 R HA 0.040 4.380 4.340 -0.001 0.000 0.199 178 R C 0.453 176.821 176.300 0.113 0.000 1.000 178 R CA 0.956 57.118 56.100 0.104 0.000 1.023 178 R CB -0.435 29.910 30.300 0.075 0.000 0.908 178 R HN 0.291 nan 8.270 nan 0.000 0.473 179 D N 0.331 120.829 120.400 0.163 0.000 2.369 179 D HA 0.081 4.721 4.640 -0.001 0.000 0.211 179 D C 1.483 177.863 176.300 0.134 0.000 1.077 179 D CA -0.010 54.100 54.000 0.183 0.000 0.842 179 D CB 0.285 41.300 40.800 0.357 0.000 0.947 179 D HN 0.081 nan 8.370 nan 0.000 0.509 180 M N 0.150 119.815 119.600 0.110 0.000 2.089 180 M HA -0.234 4.245 4.480 -0.001 0.000 0.257 180 M C 2.016 178.318 176.300 0.003 0.000 1.071 180 M CA 1.423 56.766 55.300 0.071 0.000 1.096 180 M CB -0.968 31.682 32.600 0.084 0.000 1.330 180 M HN 0.136 nan 8.290 nan 0.000 0.403 181 Y N 0.911 121.147 120.300 -0.107 0.000 2.109 181 Y HA -0.209 4.341 4.550 -0.000 0.000 0.285 181 Y C 2.527 178.298 175.900 -0.215 0.000 1.131 181 Y CA 2.239 60.235 58.100 -0.174 0.000 1.121 181 Y CB -0.624 37.743 38.460 -0.154 0.000 0.987 181 Y HN 0.374 nan 8.280 nan 0.000 0.495 182 E N -1.288 118.737 120.200 -0.292 0.000 2.160 182 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 182 E C 1.480 177.709 176.600 -0.618 0.000 0.991 182 E CA 1.649 57.763 56.400 -0.477 0.000 0.810 182 E CB -0.188 29.218 29.700 -0.490 0.000 0.742 182 E HN 0.618 nan 8.360 nan 0.000 0.466 183 H N -2.124 116.735 119.070 -0.352 0.000 2.654 183 H HA 0.124 4.680 4.556 -0.000 0.000 0.264 183 H C 0.714 175.574 175.328 -0.780 0.000 0.954 183 H CA 0.590 56.296 56.048 -0.571 0.000 1.199 183 H CB 0.641 29.963 29.762 -0.732 0.000 1.446 183 H HN 0.274 nan 8.280 nan 0.000 0.516 184 H N -0.679 118.267 119.070 -0.205 0.000 3.367 184 H HA 0.118 4.673 4.556 -0.001 0.000 0.257 184 H C 0.271 175.504 175.328 -0.160 0.000 1.201 184 H CA -0.237 55.685 56.048 -0.211 0.000 1.102 184 H CB 0.330 29.755 29.762 -0.562 0.000 1.656 184 H HN 0.276 nan 8.280 nan 0.000 0.662 185 N N 0.784 119.304 118.700 -0.299 0.000 2.725 185 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 185 N C -0.523 174.766 175.510 -0.368 0.000 1.103 185 N CA 0.650 53.405 53.050 -0.492 0.000 0.707 185 N CB -0.545 37.799 38.487 -0.238 0.000 1.043 185 N HN 0.192 nan 8.380 nan 0.000 0.553 186 V N -5.400 114.437 119.914 -0.128 0.000 3.206 186 V HA 0.521 4.640 4.120 -0.001 0.000 0.305 186 V C 0.093 176.266 176.094 0.132 0.000 1.257 186 V CA -0.717 61.581 62.300 -0.005 0.000 1.057 186 V CB 1.994 33.939 31.823 0.204 0.000 1.075 186 V HN -0.168 nan 8.190 nan 0.000 0.443 187 D N 0.620 121.111 120.400 0.152 0.000 2.379 187 D HA 0.182 4.821 4.640 -0.001 0.000 0.218 187 D C 0.077 176.443 176.300 0.111 0.000 1.006 187 D CA 1.437 55.510 54.000 0.122 0.000 0.893 187 D CB 0.515 41.376 40.800 0.101 0.000 1.019 187 D HN 0.974 nan 8.370 nan 0.000 0.503 188 D N -1.623 118.855 120.400 0.131 0.000 2.614 188 D HA 0.224 4.864 4.640 -0.001 0.000 0.264 188 D C 1.000 177.385 176.300 0.140 0.000 1.092 188 D CA -0.807 53.259 54.000 0.110 0.000 1.071 188 D CB 1.447 42.301 40.800 0.089 0.000 1.443 188 D HN -0.303 nan 8.370 nan 0.000 0.528 189 V N -0.414 119.569 119.914 0.115 0.000 2.332 189 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 189 V C 2.191 178.378 176.094 0.155 0.000 1.055 189 V CA 2.174 64.561 62.300 0.144 0.000 1.038 189 V CB -0.735 31.138 31.823 0.084 0.000 0.651 189 V HN 0.642 nan 8.190 nan 0.000 0.450 190 E N -0.350 119.915 120.200 0.108 0.000 2.152 190 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 190 E C 2.288 178.953 176.600 0.108 0.000 0.983 190 E CA 1.068 57.519 56.400 0.085 0.000 0.818 190 E CB -0.131 29.606 29.700 0.061 0.000 0.758 190 E HN 0.616 nan 8.360 nan 0.000 0.467 191 Q N -1.063 118.828 119.800 0.151 0.000 2.046 191 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 191 Q C 1.810 177.941 176.000 0.218 0.000 0.975 191 Q CA 1.217 57.131 55.803 0.186 0.000 0.836 191 Q CB -0.223 28.656 28.738 0.235 0.000 0.896 191 Q HN 0.314 nan 8.270 nan 0.000 0.428 192 F N 1.091 121.074 119.950 0.055 0.000 2.161 192 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 192 F C 1.740 177.541 175.800 0.002 0.000 1.089 192 F CA 1.146 59.154 58.000 0.014 0.000 1.282 192 F CB -0.154 38.821 39.000 -0.042 0.000 1.010 192 F HN 0.024 nan 8.300 nan 0.000 0.485 193 I N -0.976 119.577 120.570 -0.029 0.000 2.252 193 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 193 I C 2.347 178.413 176.117 -0.086 0.000 1.102 193 I CA 1.415 62.645 61.300 -0.117 0.000 1.385 193 I CB -0.573 37.414 38.000 -0.022 0.000 1.064 193 I HN 0.006 nan 8.210 nan 0.000 0.414 194 S N 0.813 116.505 115.700 -0.013 0.000 2.383 194 S HA -0.137 4.332 4.470 -0.001 0.000 0.227 194 S C 1.885 176.481 174.600 -0.006 0.000 1.026 194 S CA 0.895 59.093 58.200 -0.003 0.000 0.981 194 S CB -0.356 62.866 63.200 0.036 0.000 0.818 194 S HN 0.277 nan 8.310 nan 0.000 0.472 195 L N 2.009 123.243 121.223 0.017 0.000 2.083 195 L HA -0.010 4.329 4.340 -0.001 0.000 0.209 195 L C 2.083 178.923 176.870 -0.051 0.000 1.083 195 L CA 1.692 56.550 54.840 0.030 0.000 0.752 195 L CB -0.435 41.693 42.059 0.114 0.000 0.899 195 L HN 0.012 nan 8.230 nan 0.000 0.433 196 K N -0.301 120.005 120.400 -0.157 0.000 2.032 196 K HA -0.105 4.214 4.320 -0.001 0.000 0.209 196 K C 2.068 178.612 176.600 -0.093 0.000 1.048 196 K CA 1.487 57.662 56.287 -0.187 0.000 0.927 196 K CB -0.640 31.679 32.500 -0.302 0.000 0.712 196 K HN 0.472 nan 8.250 nan 0.000 0.441 197 A N 1.246 124.021 122.820 -0.075 0.000 1.858 197 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 197 A C 2.315 179.872 177.584 -0.045 0.000 1.190 197 A CA 1.361 53.367 52.037 -0.052 0.000 0.617 197 A CB -0.578 18.387 19.000 -0.059 0.000 0.827 197 A HN 0.204 nan 8.150 nan 0.000 0.443 198 I N -1.094 119.452 120.570 -0.039 0.000 2.202 198 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 198 I C 2.753 178.858 176.117 -0.020 0.000 1.091 198 I CA 1.832 63.115 61.300 -0.029 0.000 1.368 198 I CB -0.183 37.809 38.000 -0.014 0.000 1.058 198 I HN 0.458 nan 8.210 nan 0.000 0.410 199 M N 0.087 119.676 119.600 -0.018 0.000 2.193 199 M HA 0.119 4.598 4.480 -0.001 0.000 0.265 199 M C 1.051 177.341 176.300 -0.017 0.000 1.071 199 M CA 1.510 56.801 55.300 -0.015 0.000 1.140 199 M CB 0.078 32.675 32.600 -0.006 0.000 1.369 199 M HN 0.363 nan 8.290 nan 0.000 0.423 200 G N 0.634 109.420 108.800 -0.024 0.000 2.685 200 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.387 200 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.387 200 G C -1.316 173.572 174.900 -0.021 0.000 1.324 200 G CA -0.184 44.905 45.100 -0.018 0.000 0.878 200 G HN 0.505 nan 8.290 nan 0.000 0.527 201 D N -0.087 120.305 120.400 -0.012 0.000 2.402 201 D HA 0.347 4.987 4.640 -0.001 0.000 0.252 201 D C 1.398 177.685 176.300 -0.022 0.000 1.294 201 D CA -0.632 53.358 54.000 -0.017 0.000 0.948 201 D CB 1.467 42.258 40.800 -0.015 0.000 1.202 201 D HN 0.417 nan 8.370 nan 0.000 0.561 202 L N 4.447 125.658 121.223 -0.019 0.000 2.131 202 L HA 0.063 4.402 4.340 -0.001 0.000 0.210 202 L C 1.954 178.801 176.870 -0.039 0.000 1.092 202 L CA 2.404 57.230 54.840 -0.023 0.000 0.759 202 L CB -0.395 41.655 42.059 -0.015 0.000 0.903 202 L HN 0.542 nan 8.230 nan 0.000 0.435 203 G N -1.320 107.453 108.800 -0.046 0.000 2.394 203 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.214 203 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.214 203 G C 1.121 175.950 174.900 -0.119 0.000 1.176 203 G CA 0.640 45.701 45.100 -0.066 0.000 0.786 203 G HN 0.447 nan 8.290 nan 0.000 0.533 204 D N 0.380 120.694 120.400 -0.144 0.000 2.349 204 D HA -0.002 4.638 4.640 -0.001 0.000 0.224 204 D C 0.791 176.919 176.300 -0.286 0.000 1.029 204 D CA 0.184 53.996 54.000 -0.315 0.000 0.879 204 D CB -0.078 40.550 40.800 -0.287 0.000 0.906 204 D HN 0.269 nan 8.370 nan 0.000 0.528 205 N N 0.088 118.708 118.700 -0.133 0.000 2.780 205 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 205 N C -1.082 174.420 175.510 -0.013 0.000 1.102 205 N CA 0.215 53.224 53.050 -0.068 0.000 0.697 205 N CB -1.396 37.045 38.487 -0.076 0.000 1.028 205 N HN 0.221 nan 8.380 nan 0.000 0.554 206 I N 0.879 121.449 120.570 -0.000 0.000 2.307 206 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 206 I C 1.022 177.150 176.117 0.019 0.000 1.021 206 I CA -0.630 60.694 61.300 0.040 0.000 1.224 206 I CB 1.126 39.162 38.000 0.059 0.000 1.376 206 I HN 0.122 nan 8.210 nan 0.000 0.470 207 R N 4.910 125.423 120.500 0.022 0.000 2.389 207 R HA 0.488 4.828 4.340 -0.001 0.000 0.295 207 R C 0.078 176.384 176.300 0.009 0.000 1.075 207 R CA -0.110 55.998 56.100 0.013 0.000 1.005 207 R CB 0.910 31.219 30.300 0.015 0.000 0.987 207 R HN 0.815 nan 8.270 nan 0.000 0.452 208 G N 1.779 110.581 108.800 0.004 0.000 2.667 208 G HA2 0.369 4.329 3.960 -0.001 0.000 0.310 208 G HA3 0.369 4.329 3.960 -0.001 0.000 0.310 208 G C -0.857 174.045 174.900 0.003 0.000 1.259 208 G CA -0.748 44.352 45.100 -0.001 0.000 1.019 208 G HN 0.470 nan 8.290 nan 0.000 0.496 209 V N 0.653 120.568 119.914 0.002 0.000 2.540 209 V HA 0.057 4.176 4.120 -0.001 0.000 0.297 209 V C 0.865 176.971 176.094 0.021 0.000 1.024 209 V CA -0.001 62.307 62.300 0.014 0.000 1.105 209 V CB 0.920 32.753 31.823 0.018 0.000 0.938 209 V HN 0.788 nan 8.190 nan 0.000 0.482 210 E N 3.560 123.778 120.200 0.031 0.000 2.415 210 E HA 0.344 4.693 4.350 -0.001 0.000 0.260 210 E C 1.201 177.839 176.600 0.064 0.000 1.016 210 E CA 0.860 57.282 56.400 0.037 0.000 0.924 210 E CB 0.091 29.812 29.700 0.035 0.000 0.961 210 E HN 0.998 nan 8.360 nan 0.000 0.459 211 G N 4.237 113.062 108.800 0.042 0.000 2.238 211 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 211 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 211 G C 0.187 175.029 174.900 -0.096 0.000 0.996 211 G CA -0.004 45.128 45.100 0.054 0.000 0.632 211 G HN 0.549 nan 8.290 nan 0.000 0.503 212 I N 2.065 122.578 120.570 -0.096 0.000 2.312 212 I HA 0.622 4.791 4.170 -0.001 0.000 0.290 212 I C 1.026 177.084 176.117 -0.100 0.000 1.008 212 I CA -0.158 61.031 61.300 -0.184 0.000 1.226 212 I CB 1.339 39.271 38.000 -0.112 0.000 1.371 212 I HN 0.206 nan 8.210 nan 0.000 0.468 213 G N 3.171 111.907 108.800 -0.106 0.000 3.107 213 G HA2 0.588 4.547 3.960 -0.001 0.000 0.232 213 G HA3 0.588 4.547 3.960 -0.001 0.000 0.232 213 G C 0.769 175.662 174.900 -0.011 0.000 1.339 213 G CA 0.065 45.139 45.100 -0.044 0.000 1.033 213 G HN 0.607 nan 8.290 nan 0.000 0.567 214 A N -0.015 122.814 122.820 0.015 0.000 1.859 214 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 214 A C 2.249 179.889 177.584 0.092 0.000 1.209 214 A CA 2.421 54.489 52.037 0.052 0.000 0.639 214 A CB -0.775 18.244 19.000 0.032 0.000 0.835 214 A HN 0.602 nan 8.150 nan 0.000 0.450 215 K N -0.833 119.608 120.400 0.069 0.000 1.991 215 K HA -0.158 4.161 4.320 -0.001 0.000 0.212 215 K C 2.330 178.988 176.600 0.097 0.000 1.049 215 K CA 1.604 57.961 56.287 0.116 0.000 0.932 215 K CB -0.305 32.237 32.500 0.070 0.000 0.717 215 K HN 0.389 nan 8.250 nan 0.000 0.441 216 R N 0.256 120.746 120.500 -0.017 0.000 2.096 216 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 216 R C 2.568 178.840 176.300 -0.046 0.000 1.127 216 R CA 1.362 57.397 56.100 -0.108 0.000 0.968 216 R CB -0.626 29.445 30.300 -0.382 0.000 0.861 216 R HN 0.376 nan 8.270 nan 0.000 0.440 217 G N 0.534 109.330 108.800 -0.007 0.000 2.421 217 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.216 217 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.216 217 G C 1.276 176.257 174.900 0.135 0.000 1.171 217 G CA 0.644 45.773 45.100 0.047 0.000 0.775 217 G HN 0.347 nan 8.290 nan 0.000 0.543 218 Y N 1.775 122.113 120.300 0.062 0.000 2.274 218 Y HA -0.051 4.498 4.550 -0.001 0.000 0.290 218 Y C 2.517 178.477 175.900 0.100 0.000 1.145 218 Y CA 1.478 59.640 58.100 0.103 0.000 1.203 218 Y CB -0.416 38.130 38.460 0.144 0.000 0.984 218 Y HN 0.175 nan 8.280 nan 0.000 0.533 219 N N 0.295 118.941 118.700 -0.090 0.000 2.166 219 N HA -0.186 4.554 4.740 -0.001 0.000 0.186 219 N C 1.864 177.344 175.510 -0.049 0.000 1.019 219 N CA 1.845 54.810 53.050 -0.141 0.000 0.856 219 N CB -0.153 38.335 38.487 0.002 0.000 0.993 219 N HN 0.426 nan 8.380 nan 0.000 0.426 220 I N 1.061 121.675 120.570 0.074 0.000 2.193 220 I HA -0.211 3.958 4.170 -0.001 0.000 0.240 220 I C 2.173 178.428 176.117 0.231 0.000 1.084 220 I CA 0.817 62.265 61.300 0.247 0.000 1.365 220 I CB -0.204 37.899 38.000 0.171 0.000 1.064 220 I HN 0.038 nan 8.210 nan 0.000 0.410 221 I N 0.563 121.196 120.570 0.105 0.000 2.208 221 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 221 I C 2.619 178.733 176.117 -0.006 0.000 1.097 221 I CA 1.180 62.534 61.300 0.090 0.000 1.363 221 I CB -0.434 37.645 38.000 0.133 0.000 1.051 221 I HN 0.198 nan 8.210 nan 0.000 0.413 222 R N 1.211 121.593 120.500 -0.196 0.000 2.293 222 R HA -0.179 4.161 4.340 -0.001 0.000 0.219 222 R C 1.791 177.954 176.300 -0.228 0.000 1.091 222 R CA 1.528 57.445 56.100 -0.305 0.000 1.004 222 R CB -0.311 29.540 30.300 -0.747 0.000 0.865 222 R HN 0.571 nan 8.270 nan 0.000 0.469 223 E N -1.885 118.184 120.200 -0.220 0.000 2.228 223 E HA 0.030 4.380 4.350 -0.001 0.000 0.197 223 E C 0.558 176.834 176.600 -0.541 0.000 0.909 223 E CA 0.248 56.384 56.400 -0.441 0.000 0.911 223 E CB -0.042 29.262 29.700 -0.661 0.000 0.887 223 E HN 0.344 nan 8.360 nan 0.000 0.481 224 F N 0.287 120.218 119.950 -0.032 0.000 2.721 224 F HA 0.456 4.983 4.527 0.000 0.000 0.301 224 F C 1.058 176.851 175.800 -0.011 0.000 1.096 224 F CA 0.396 58.386 58.000 -0.016 0.000 1.308 224 F CB 1.365 40.359 39.000 -0.010 0.000 1.086 224 F HN 0.269 nan 8.300 nan 0.000 0.587 225 G N 0.349 109.224 108.800 0.124 0.000 2.384 225 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.204 225 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.204 225 G C -0.801 174.153 174.900 0.090 0.000 1.237 225 G CA -0.971 44.180 45.100 0.085 0.000 1.060 225 G HN 0.044 nan 8.290 nan 0.000 0.514 226 N N -0.621 118.119 118.700 0.067 0.000 2.413 226 N HA 0.401 5.140 4.740 -0.001 0.000 0.266 226 N C 1.959 177.485 175.510 0.026 0.000 1.238 226 N CA 0.085 53.167 53.050 0.054 0.000 0.972 226 N CB 1.322 39.837 38.487 0.047 0.000 1.210 226 N HN 0.429 nan 8.380 nan 0.000 0.547 227 V N 0.863 120.776 119.914 -0.002 0.000 2.277 227 V HA -0.253 3.867 4.120 -0.001 0.000 0.253 227 V C 2.419 178.464 176.094 -0.082 0.000 1.067 227 V CA 1.648 63.913 62.300 -0.059 0.000 1.047 227 V CB -0.554 31.215 31.823 -0.091 0.000 0.649 227 V HN 0.517 nan 8.190 nan 0.000 0.447 228 L N -0.397 120.800 121.223 -0.042 0.000 2.131 228 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 228 L C 2.175 179.048 176.870 0.005 0.000 1.092 228 L CA 1.858 56.688 54.840 -0.018 0.000 0.759 228 L CB -0.424 41.655 42.059 0.033 0.000 0.903 228 L HN 0.444 nan 8.230 nan 0.000 0.435 229 D N -0.274 120.137 120.400 0.018 0.000 2.123 229 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 229 D C 2.196 178.510 176.300 0.025 0.000 0.976 229 D CA 1.081 55.103 54.000 0.037 0.000 0.831 229 D CB -0.048 40.789 40.800 0.061 0.000 0.974 229 D HN 0.253 nan 8.370 nan 0.000 0.469 230 I N 0.626 121.199 120.570 0.005 0.000 2.264 230 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 230 I C 2.083 178.160 176.117 -0.067 0.000 1.111 230 I CA 0.946 62.222 61.300 -0.040 0.000 1.382 230 I CB -0.231 37.735 38.000 -0.057 0.000 1.060 230 I HN 0.031 nan 8.210 nan 0.000 0.418 231 I N 0.414 120.937 120.570 -0.077 0.000 2.394 231 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 231 I C 1.489 177.607 176.117 0.002 0.000 1.136 231 I CA 1.155 62.411 61.300 -0.073 0.000 1.425 231 I CB -0.386 37.521 38.000 -0.155 0.000 1.079 231 I HN 0.187 nan 8.210 nan 0.000 0.425 232 D N 1.250 121.659 120.400 0.015 0.000 2.378 232 D HA -0.081 4.558 4.640 -0.001 0.000 0.227 232 D C 0.628 176.941 176.300 0.022 0.000 1.012 232 D CA 0.613 54.635 54.000 0.035 0.000 0.905 232 D CB 0.041 40.866 40.800 0.042 0.000 0.895 232 D HN 0.601 nan 8.370 nan 0.000 0.532 233 Q N -0.011 119.788 119.800 -0.002 0.000 3.576 233 Q HA 0.275 4.615 4.340 -0.001 0.000 0.249 233 Q C -1.046 174.922 176.000 -0.054 0.000 0.771 233 Q CA -0.233 55.563 55.803 -0.012 0.000 0.897 233 Q CB -0.223 28.522 28.738 0.011 0.000 1.551 233 Q HN 0.012 nan 8.270 nan 0.000 0.388 234 L N 1.027 122.224 121.223 -0.043 0.000 2.333 234 L HA 0.721 5.060 4.340 -0.001 0.000 0.269 234 L C -2.114 174.735 176.870 -0.035 0.000 1.010 234 L CA -2.260 52.544 54.840 -0.059 0.000 0.818 234 L CB 1.378 43.405 42.059 -0.053 0.000 1.306 234 L HN 0.235 nan 8.230 nan 0.000 0.430 235 P HA 0.356 nan 4.420 nan 0.000 0.276 235 P C -0.740 176.510 177.300 -0.084 0.000 1.235 235 P CA -0.297 62.767 63.100 -0.060 0.000 0.772 235 P CB 0.631 32.304 31.700 -0.044 0.000 0.871 236 L N 4.745 125.886 121.223 -0.137 0.000 2.456 236 L HA 0.419 4.759 4.340 -0.001 0.000 0.257 236 L C -1.630 175.166 176.870 -0.123 0.000 1.162 236 L CA -1.973 52.751 54.840 -0.195 0.000 0.808 236 L CB 0.129 41.936 42.059 -0.421 0.000 1.136 236 L HN 0.346 nan 8.230 nan 0.000 0.466 237 P HA 0.279 nan 4.420 nan 0.000 0.272 237 P C -0.415 176.868 177.300 -0.029 0.000 1.230 237 P CA 0.006 63.095 63.100 -0.019 0.000 0.788 237 P CB 1.032 32.759 31.700 0.045 0.000 0.949 238 G N 0.901 109.682 108.800 -0.031 0.000 2.801 238 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.648 238 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.648 238 G C -0.259 174.590 174.900 -0.087 0.000 1.415 238 G CA -0.608 44.459 45.100 -0.055 0.000 0.887 238 G HN 0.609 nan 8.290 nan 0.000 0.627 239 K N 0.647 120.997 120.400 -0.084 0.000 2.410 239 K HA 0.128 4.448 4.320 -0.001 0.000 0.200 239 K C 0.759 177.282 176.600 -0.129 0.000 1.023 239 K CA 0.135 56.370 56.287 -0.086 0.000 1.149 239 K CB 0.089 32.555 32.500 -0.056 0.000 0.859 239 K HN 0.610 nan 8.250 nan 0.000 0.514 240 Q N 0.607 120.280 119.800 -0.213 0.000 2.368 240 Q HA 0.030 4.369 4.340 -0.001 0.000 0.237 240 Q C 0.738 176.538 176.000 -0.334 0.000 0.987 240 Q CA -0.071 55.530 55.803 -0.335 0.000 0.896 240 Q CB 1.256 29.607 28.738 -0.644 0.000 1.241 240 Q HN -0.122 nan 8.270 nan 0.000 0.485 241 K N 0.806 121.040 120.400 -0.278 0.000 2.001 241 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 241 K C 1.608 178.138 176.600 -0.116 0.000 1.048 241 K CA 1.685 57.887 56.287 -0.142 0.000 0.932 241 K CB -0.435 32.040 32.500 -0.042 0.000 0.715 241 K HN 0.746 nan 8.250 nan 0.000 0.437 242 Y N -0.983 119.315 120.300 -0.004 0.000 2.651 242 Y HA 0.075 4.625 4.550 -0.001 0.000 0.296 242 Y C 1.511 177.400 175.900 -0.018 0.000 1.150 242 Y CA 0.238 58.334 58.100 -0.007 0.000 1.348 242 Y CB -0.386 38.075 38.460 0.002 0.000 0.983 242 Y HN -0.011 nan 8.280 nan 0.000 0.555 243 I N 0.254 120.707 120.570 -0.195 0.000 2.494 243 I HA -0.128 4.041 4.170 -0.001 0.000 0.250 243 I C 1.900 177.977 176.117 -0.068 0.000 1.112 243 I CA 0.831 62.074 61.300 -0.094 0.000 1.438 243 I CB -0.550 37.331 38.000 -0.198 0.000 1.111 243 I HN 0.287 nan 8.210 nan 0.000 0.431 244 Q N 0.717 120.464 119.800 -0.087 0.000 2.167 244 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 244 Q C 1.821 177.806 176.000 -0.025 0.000 0.970 244 Q CA 1.056 56.826 55.803 -0.056 0.000 0.855 244 Q CB -0.573 28.131 28.738 -0.056 0.000 0.911 244 Q HN 0.518 nan 8.270 nan 0.000 0.438 245 N N 0.907 119.606 118.700 -0.003 0.000 2.028 245 N HA -0.143 4.597 4.740 -0.001 0.000 0.194 245 N C 1.876 177.395 175.510 0.014 0.000 1.050 245 N CA 0.802 53.864 53.050 0.019 0.000 0.848 245 N CB -0.516 38.003 38.487 0.054 0.000 1.038 245 N HN 0.138 nan 8.380 nan 0.000 0.423 246 L N 2.552 123.790 121.223 0.026 0.000 2.089 246 L HA -0.147 4.193 4.340 -0.001 0.000 0.213 246 L C 1.413 178.269 176.870 -0.024 0.000 1.079 246 L CA 1.652 56.494 54.840 0.004 0.000 0.758 246 L CB -0.967 41.099 42.059 0.012 0.000 0.891 246 L HN 0.148 nan 8.230 nan 0.000 0.433 247 N N -0.113 118.567 118.700 -0.032 0.000 2.430 247 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 247 N C 1.362 176.859 175.510 -0.021 0.000 1.032 247 N CA 1.264 54.291 53.050 -0.039 0.000 0.893 247 N CB -0.239 38.221 38.487 -0.045 0.000 0.957 247 N HN 0.552 nan 8.380 nan 0.000 0.442 248 A N -0.787 122.027 122.820 -0.011 0.000 2.470 248 A HA 0.265 4.585 4.320 -0.001 0.000 0.251 248 A C 1.244 178.832 177.584 0.006 0.000 1.245 248 A CA -0.272 51.765 52.037 -0.000 0.000 0.932 248 A CB 0.344 19.345 19.000 0.001 0.000 1.037 248 A HN 0.057 nan 8.150 nan 0.000 0.522 249 S N 1.001 116.699 115.700 -0.003 0.000 2.582 249 S HA 0.009 4.479 4.470 -0.001 0.000 0.234 249 S C 1.505 176.096 174.600 -0.015 0.000 0.961 249 S CA 0.226 58.423 58.200 -0.004 0.000 0.953 249 S CB -0.083 63.110 63.200 -0.011 0.000 0.800 249 S HN 0.792 nan 8.310 nan 0.000 0.471 250 E N 2.667 122.867 120.200 -0.000 0.000 2.058 250 E HA -0.302 4.048 4.350 -0.001 0.000 0.194 250 E C 1.580 178.253 176.600 0.122 0.000 0.997 250 E CA 1.734 58.138 56.400 0.006 0.000 0.801 250 E CB -0.572 29.177 29.700 0.081 0.000 0.746 250 E HN 0.834 nan 8.360 nan 0.000 0.450 251 E N 0.898 121.199 120.200 0.167 0.000 2.274 251 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 251 E C 2.182 178.876 176.600 0.157 0.000 0.996 251 E CA 0.633 57.166 56.400 0.222 0.000 0.840 251 E CB -0.196 29.573 29.700 0.115 0.000 0.772 251 E HN 0.227 nan 8.360 nan 0.000 0.491 252 L N 0.783 122.050 121.223 0.073 0.000 2.162 252 L HA 0.074 4.413 4.340 -0.001 0.000 0.205 252 L C 2.074 178.949 176.870 0.009 0.000 1.086 252 L CA 1.205 56.067 54.840 0.037 0.000 0.778 252 L CB -0.210 41.858 42.059 0.015 0.000 0.928 252 L HN 0.184 nan 8.230 nan 0.000 0.446 253 L N -1.486 119.701 121.223 -0.060 0.000 2.042 253 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 253 L C 2.406 179.179 176.870 -0.161 0.000 1.076 253 L CA 1.401 56.142 54.840 -0.165 0.000 0.749 253 L CB -0.694 41.174 42.059 -0.318 0.000 0.893 253 L HN 0.188 nan 8.230 nan 0.000 0.432 254 F N -0.300 119.643 119.950 -0.013 0.000 2.171 254 F HA -0.166 4.360 4.527 -0.000 0.000 0.300 254 F C 2.809 178.575 175.800 -0.057 0.000 1.090 254 F CA 1.241 59.227 58.000 -0.024 0.000 1.293 254 F CB -0.506 38.478 39.000 -0.028 0.000 1.013 254 F HN -0.058 nan 8.300 nan 0.000 0.486 255 R N 0.480 121.055 120.500 0.124 0.000 2.070 255 R HA -0.153 4.186 4.340 -0.001 0.000 0.233 255 R C 1.955 178.255 176.300 0.001 0.000 1.137 255 R CA 1.683 57.798 56.100 0.026 0.000 0.945 255 R CB -0.300 30.018 30.300 0.031 0.000 0.845 255 R HN 0.210 nan 8.270 nan 0.000 0.430 256 N N 0.843 119.552 118.700 0.014 0.000 2.309 256 N HA -0.156 4.584 4.740 -0.001 0.000 0.182 256 N C 1.640 177.159 175.510 0.015 0.000 1.018 256 N CA 0.631 53.689 53.050 0.013 0.000 0.876 256 N CB -0.216 38.272 38.487 0.002 0.000 0.972 256 N HN 0.148 nan 8.380 nan 0.000 0.434 257 L N 1.022 122.258 121.223 0.021 0.000 2.046 257 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 257 L C 1.956 178.900 176.870 0.124 0.000 1.077 257 L CA 1.086 55.965 54.840 0.065 0.000 0.747 257 L CB -0.342 41.771 42.059 0.091 0.000 0.896 257 L HN 0.111 nan 8.230 nan 0.000 0.432 258 I N -0.832 119.745 120.570 0.011 0.000 2.394 258 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 258 I C 2.167 178.296 176.117 0.020 0.000 1.136 258 I CA 1.338 62.522 61.300 -0.193 0.000 1.425 258 I CB -0.421 37.265 38.000 -0.524 0.000 1.079 258 I HN 0.311 nan 8.210 nan 0.000 0.425 259 L N -0.261 120.978 121.223 0.028 0.000 2.270 259 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 259 L C 2.313 179.239 176.870 0.094 0.000 1.104 259 L CA 0.548 55.428 54.840 0.067 0.000 0.804 259 L CB -0.456 41.640 42.059 0.062 0.000 0.937 259 L HN 0.130 nan 8.230 nan 0.000 0.450 260 V N -5.417 114.540 119.914 0.071 0.000 3.263 260 V HA 0.141 4.261 4.120 -0.001 0.000 0.248 260 V C 0.874 176.984 176.094 0.027 0.000 1.145 260 V CA 0.125 62.439 62.300 0.023 0.000 1.107 260 V CB -0.068 31.727 31.823 -0.047 0.000 0.797 260 V HN 0.102 nan 8.190 nan 0.000 0.467 261 D N 1.345 121.803 120.400 0.097 0.000 2.489 261 D HA 0.089 4.729 4.640 -0.001 0.000 0.237 261 D C 0.969 177.317 176.300 0.080 0.000 1.212 261 D CA 0.151 54.205 54.000 0.091 0.000 1.058 261 D CB 0.885 41.783 40.800 0.164 0.000 1.098 261 D HN 0.345 nan 8.370 nan 0.000 0.509 262 L N 6.136 127.367 121.223 0.014 0.000 2.017 262 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 262 L C -0.739 176.094 176.870 -0.062 0.000 1.073 262 L CA 1.788 56.612 54.840 -0.025 0.000 0.745 262 L CB -0.894 41.130 42.059 -0.058 0.000 0.894 262 L HN 0.309 nan 8.230 nan 0.000 0.432 263 P HA -0.088 nan 4.420 nan 0.000 0.219 263 P C 1.315 178.539 177.300 -0.126 0.000 1.150 263 P CA 1.457 64.506 63.100 -0.084 0.000 0.814 263 P CB -0.076 31.583 31.700 -0.069 0.000 0.787 264 T N -1.376 113.064 114.554 -0.191 0.000 2.857 264 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 264 T C 1.097 175.454 174.700 -0.573 0.000 1.048 264 T CA 1.253 63.111 62.100 -0.402 0.000 1.139 264 T CB -0.620 67.908 68.868 -0.566 0.000 0.874 264 T HN 0.209 nan 8.240 nan 0.000 0.455 265 Y N 0.387 120.611 120.300 -0.127 0.000 2.636 265 Y HA 0.207 4.756 4.550 -0.000 0.000 0.260 265 Y C 2.307 177.962 175.900 -0.409 0.000 1.177 265 Y CA -1.011 56.925 58.100 -0.272 0.000 1.209 265 Y CB -0.462 37.834 38.460 -0.273 0.000 1.166 265 Y HN 0.380 nan 8.280 nan 0.000 0.531 266 C N -2.831 116.373 119.300 -0.161 0.000 2.446 266 C HA -0.090 4.370 4.460 -0.001 0.000 0.277 266 C C 2.189 177.033 174.990 -0.245 0.000 1.275 266 C CA 0.520 59.434 59.018 -0.172 0.000 1.727 266 C CB -1.280 26.420 27.740 -0.067 0.000 2.010 266 C HN 0.332 nan 8.230 nan 0.000 0.486 267 V N 2.253 122.032 119.914 -0.225 0.000 2.237 267 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 267 V C 2.630 178.557 176.094 -0.277 0.000 1.046 267 V CA 2.644 64.755 62.300 -0.316 0.000 1.007 267 V CB -0.834 30.866 31.823 -0.204 0.000 0.638 267 V HN 0.439 nan 8.190 nan 0.000 0.445 268 D N 0.450 120.712 120.400 -0.230 0.000 2.172 268 D HA -0.207 4.433 4.640 -0.001 0.000 0.196 268 D C 2.173 178.265 176.300 -0.347 0.000 0.999 268 D CA 1.775 55.654 54.000 -0.201 0.000 0.856 268 D CB -0.347 40.385 40.800 -0.112 0.000 0.934 268 D HN 0.469 nan 8.370 nan 0.000 0.453 269 A N 0.678 123.121 122.820 -0.628 0.000 1.877 269 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 269 A C 2.406 179.871 177.584 -0.198 0.000 1.186 269 A CA 1.092 52.844 52.037 -0.475 0.000 0.620 269 A CB -0.645 18.087 19.000 -0.448 0.000 0.822 269 A HN 0.229 nan 8.150 nan 0.000 0.443 270 I N -0.435 119.993 120.570 -0.237 0.000 2.286 270 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 270 I C 2.867 178.900 176.117 -0.141 0.000 1.104 270 I CA 0.928 62.100 61.300 -0.213 0.000 1.397 270 I CB -0.406 37.410 38.000 -0.306 0.000 1.072 270 I HN 0.316 nan 8.210 nan 0.000 0.417 271 A N 1.070 123.809 122.820 -0.136 0.000 2.019 271 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 271 A C 2.544 180.121 177.584 -0.012 0.000 1.164 271 A CA 1.530 53.527 52.037 -0.067 0.000 0.644 271 A CB -0.677 18.288 19.000 -0.060 0.000 0.805 271 A HN 0.428 nan 8.150 nan 0.000 0.449 272 A N -0.016 122.816 122.820 0.019 0.000 1.986 272 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 272 A C 1.840 179.440 177.584 0.027 0.000 1.171 272 A CA 1.860 53.943 52.037 0.076 0.000 0.640 272 A CB -1.003 18.101 19.000 0.174 0.000 0.811 272 A HN 1.262 nan 8.150 nan 0.000 0.451 273 V N -3.540 116.375 119.914 0.001 0.000 3.252 273 V HA 0.581 4.701 4.120 -0.001 0.000 0.350 273 V C 0.546 176.637 176.094 -0.004 0.000 1.329 273 V CA 0.003 62.300 62.300 -0.005 0.000 1.258 273 V CB -1.235 30.579 31.823 -0.015 0.000 1.208 273 V HN 1.704 nan 8.190 nan 0.000 0.462 274 G N 0.880 109.680 108.800 -0.001 0.000 3.233 274 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.686 274 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.686 274 G C -0.207 174.694 174.900 0.002 0.000 1.153 274 G CA 0.094 45.196 45.100 0.003 0.000 0.853 274 G HN 0.583 nan 8.290 nan 0.000 0.582 275 Q N 1.268 121.072 119.800 0.006 0.000 2.234 275 Q HA -0.098 4.241 4.340 -0.001 0.000 0.206 275 Q C 2.096 178.107 176.000 0.019 0.000 0.980 275 Q CA 3.219 59.026 55.803 0.007 0.000 0.869 275 Q CB -0.198 28.546 28.738 0.011 0.000 0.912 275 Q HN 0.870 nan 8.270 nan 0.000 0.436 276 D N -1.390 119.024 120.400 0.024 0.000 2.144 276 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 276 D C 1.683 178.015 176.300 0.054 0.000 0.978 276 D CA 1.130 55.152 54.000 0.037 0.000 0.833 276 D CB -0.444 40.377 40.800 0.034 0.000 0.961 276 D HN 0.169 nan 8.370 nan 0.000 0.470 277 V N 0.329 120.269 119.914 0.043 0.000 2.358 277 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 277 V C 2.277 178.425 176.094 0.090 0.000 1.047 277 V CA 1.159 63.493 62.300 0.057 0.000 1.035 277 V CB -0.526 31.304 31.823 0.012 0.000 0.658 277 V HN 0.190 nan 8.190 nan 0.000 0.452 278 L N 0.669 121.919 121.223 0.045 0.000 1.948 278 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 278 L C 2.236 179.183 176.870 0.128 0.000 1.074 278 L CA 2.215 57.085 54.840 0.050 0.000 0.753 278 L CB -1.242 40.790 42.059 -0.046 0.000 0.888 278 L HN 0.314 nan 8.230 nan 0.000 0.432 279 D N -0.217 120.234 120.400 0.085 0.000 2.126 279 D HA -0.281 4.359 4.640 -0.001 0.000 0.190 279 D C 2.125 178.494 176.300 0.115 0.000 1.001 279 D CA 1.891 55.945 54.000 0.091 0.000 0.841 279 D CB -0.147 40.691 40.800 0.063 0.000 0.949 279 D HN 0.268 nan 8.370 nan 0.000 0.446 280 K N 0.330 120.806 120.400 0.127 0.000 2.063 280 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 280 K C 1.992 178.715 176.600 0.205 0.000 1.048 280 K CA 0.836 57.213 56.287 0.149 0.000 0.928 280 K CB -0.739 31.850 32.500 0.149 0.000 0.713 280 K HN 0.071 nan 8.250 nan 0.000 0.442 281 F N 1.030 121.024 119.950 0.073 0.000 2.146 281 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 281 F C 1.908 177.742 175.800 0.057 0.000 1.096 281 F CA 1.895 59.926 58.000 0.052 0.000 1.275 281 F CB -0.783 38.225 39.000 0.014 0.000 1.008 281 F HN 0.043 nan 8.300 nan 0.000 0.480 282 T N 0.362 114.966 114.554 0.085 0.000 2.708 282 T HA -0.215 4.134 4.350 -0.001 0.000 0.266 282 T C 2.080 176.745 174.700 -0.058 0.000 1.037 282 T CA 1.567 63.684 62.100 0.027 0.000 1.146 282 T CB -0.326 68.657 68.868 0.192 0.000 0.865 282 T HN 0.196 nan 8.240 nan 0.000 0.435 283 K N 0.619 121.026 120.400 0.011 0.000 2.211 283 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 283 K C 1.512 178.113 176.600 0.003 0.000 1.047 283 K CA 1.439 57.735 56.287 0.016 0.000 0.935 283 K CB -0.045 32.484 32.500 0.049 0.000 0.728 283 K HN 0.260 nan 8.250 nan 0.000 0.452 284 D N 0.748 121.139 120.400 -0.014 0.000 2.120 284 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 284 D C 2.031 178.298 176.300 -0.054 0.000 0.972 284 D CA 0.722 54.744 54.000 0.037 0.000 0.837 284 D CB -0.037 40.883 40.800 0.201 0.000 0.989 284 D HN 0.134 nan 8.370 nan 0.000 0.469 285 I N 1.315 121.701 120.570 -0.306 0.000 2.127 285 I HA -0.228 3.942 4.170 -0.001 0.000 0.241 285 I C 2.643 178.680 176.117 -0.134 0.000 1.075 285 I CA 0.933 62.042 61.300 -0.318 0.000 1.334 285 I CB -1.176 36.500 38.000 -0.540 0.000 1.040 285 I HN 0.041 nan 8.210 nan 0.000 0.405 286 L N 0.640 121.791 121.223 -0.119 0.000 2.079 286 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 286 L C 2.606 179.466 176.870 -0.018 0.000 1.081 286 L CA 1.795 56.601 54.840 -0.057 0.000 0.752 286 L CB -0.817 41.217 42.059 -0.042 0.000 0.896 286 L HN 0.413 nan 8.230 nan 0.000 0.433 287 E N 1.042 121.239 120.200 -0.004 0.000 2.153 287 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 287 E C 2.081 178.705 176.600 0.039 0.000 0.988 287 E CA 1.455 57.868 56.400 0.022 0.000 0.811 287 E CB -0.216 29.507 29.700 0.038 0.000 0.746 287 E HN 0.594 nan 8.360 nan 0.000 0.466 288 I N 0.901 121.503 120.570 0.053 0.000 2.584 288 I HA -0.016 4.153 4.170 -0.001 0.000 0.255 288 I C 2.467 178.639 176.117 0.091 0.000 1.145 288 I CA 0.695 62.048 61.300 0.088 0.000 1.462 288 I CB -0.083 37.997 38.000 0.134 0.000 1.102 288 I HN 0.185 nan 8.210 nan 0.000 0.433 289 A N -0.027 122.835 122.820 0.069 0.000 2.167 289 A HA -0.016 4.304 4.320 -0.001 0.000 0.214 289 A C 0.918 178.489 177.584 -0.023 0.000 1.151 289 A CA 0.450 52.530 52.037 0.072 0.000 0.735 289 A CB -0.309 18.727 19.000 0.059 0.000 0.802 289 A HN 0.206 nan 8.150 nan 0.000 0.467 290 E N 1.113 121.306 120.200 -0.012 0.000 2.290 290 E HA 0.373 4.722 4.350 -0.001 0.000 0.277 290 E C 0.096 176.683 176.600 -0.022 0.000 1.035 290 E CA 0.203 56.587 56.400 -0.027 0.000 0.873 290 E CB -0.002 29.692 29.700 -0.011 0.000 1.029 290 E HN 0.433 nan 8.360 nan 0.000 0.419 291 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 291 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 291 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 291 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 291 Q HN 0.000 nan 8.270 nan 0.000 0.481