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 1s7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 4.012 3.960 0.087 0.000 0.244 1 G C 0.000 174.718 174.900 -0.303 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 2 P HA 0.572 nan 4.420 nan 0.000 0.281 2 P C -0.901 176.070 177.300 -0.549 0.000 1.264 2 P CA -0.222 62.685 63.100 -0.321 0.000 0.824 2 P CB 1.769 33.392 31.700 -0.128 0.000 1.092 3 H N -1.138 117.912 119.070 -0.033 0.000 2.949 3 H HA 0.627 5.236 4.556 0.089 0.000 0.356 3 H C -0.317 174.979 175.328 -0.054 0.000 1.212 3 H CA -0.456 55.541 56.048 -0.084 0.000 1.136 3 H CB 2.042 31.671 29.762 -0.222 0.000 1.869 3 H HN 0.582 nan 8.280 nan 0.000 0.556 4 S N 0.760 116.518 115.700 0.095 0.000 2.547 4 S HA 0.591 5.113 4.470 0.087 0.000 0.270 4 S C -1.113 173.522 174.600 0.059 0.000 1.150 4 S CA -0.922 57.318 58.200 0.067 0.000 0.850 4 S CB 2.425 65.650 63.200 0.041 0.000 1.118 4 S HN 0.630 nan 8.310 nan 0.000 0.461 5 M N 2.303 121.965 119.600 0.102 0.000 2.446 5 M HA 0.713 5.246 4.480 0.087 0.000 0.294 5 M C -1.709 174.716 176.300 0.209 0.000 1.158 5 M CA -0.368 55.017 55.300 0.142 0.000 0.899 5 M CB 1.773 34.493 32.600 0.200 0.000 1.687 5 M HN 0.816 nan 8.290 nan 0.000 0.455 6 R N 2.944 123.567 120.500 0.204 0.000 2.725 6 R HA 0.461 4.853 4.340 0.087 0.000 0.277 6 R C -2.142 174.302 176.300 0.240 0.000 0.987 6 R CA -0.597 55.681 56.100 0.296 0.000 0.901 6 R CB 1.892 32.325 30.300 0.221 0.000 1.207 6 R HN 0.748 nan 8.270 nan 0.000 0.463 7 Y N 1.434 121.993 120.300 0.432 0.000 2.328 7 Y HA 0.436 5.041 4.550 0.092 0.000 0.336 7 Y C -0.359 175.882 175.900 0.568 0.000 0.960 7 Y CA -0.597 57.743 58.100 0.401 0.000 1.134 7 Y CB 1.316 39.942 38.460 0.277 0.000 1.166 7 Y HN 0.315 nan 8.280 nan 0.000 0.464 8 F N 2.812 122.946 119.950 0.307 0.000 2.385 8 F HA 0.433 5.011 4.527 0.085 0.000 0.360 8 F C 0.093 175.971 175.800 0.130 0.000 1.122 8 F CA -1.571 56.562 58.000 0.221 0.000 1.090 8 F CB 1.116 40.279 39.000 0.272 0.000 1.150 8 F HN 0.433 nan 8.300 nan 0.000 0.472 9 E N 1.498 121.824 120.200 0.209 0.000 2.238 9 E HA 0.672 5.075 4.350 0.087 0.000 0.267 9 E C -0.955 175.607 176.600 -0.063 0.000 0.887 9 E CA -0.875 55.508 56.400 -0.028 0.000 0.769 9 E CB 2.495 32.206 29.700 0.018 0.000 1.187 9 E HN 0.375 nan 8.360 nan 0.000 0.416 10 T N 1.000 115.372 114.554 -0.303 0.000 2.952 10 T HA 0.619 5.021 4.350 0.087 0.000 0.305 10 T C -1.331 173.249 174.700 -0.199 0.000 1.064 10 T CA -0.695 61.339 62.100 -0.109 0.000 1.008 10 T CB 1.557 70.400 68.868 -0.041 0.000 1.078 10 T HN 0.516 nan 8.240 nan 0.000 0.459 11 A N 2.375 125.254 122.820 0.098 0.000 2.356 11 A HA 0.844 5.217 4.320 0.087 0.000 0.310 11 A C -1.051 176.661 177.584 0.214 0.000 1.075 11 A CA -0.659 51.498 52.037 0.200 0.000 0.746 11 A CB 1.294 20.565 19.000 0.451 0.000 1.221 11 A HN 0.668 nan 8.150 nan 0.000 0.443 12 V N 2.531 122.536 119.914 0.152 0.000 2.483 12 V HA 0.551 4.723 4.120 0.087 0.000 0.297 12 V C 0.255 176.420 176.094 0.118 0.000 1.027 12 V CA -0.394 61.979 62.300 0.121 0.000 0.855 12 V CB 1.696 33.558 31.823 0.065 0.000 0.995 12 V HN 1.079 nan 8.190 nan 0.000 0.424 13 S N 5.883 121.665 115.700 0.136 0.000 2.508 13 S HA 0.793 5.316 4.470 0.087 0.000 0.284 13 S C -0.432 174.206 174.600 0.064 0.000 1.192 13 S CA -0.864 57.408 58.200 0.120 0.000 1.070 13 S CB 1.521 64.827 63.200 0.176 0.000 1.004 13 S HN 0.693 nan 8.310 nan 0.000 0.493 14 R N 2.078 122.603 120.500 0.042 0.000 2.807 14 R HA 0.433 4.826 4.340 0.087 0.000 0.276 14 R C -2.079 174.227 176.300 0.011 0.000 0.979 14 R CA -2.291 53.811 56.100 0.005 0.000 0.928 14 R CB 1.195 31.496 30.300 0.001 0.000 1.191 14 R HN 0.366 nan 8.270 nan 0.000 0.471 15 P HA -0.236 nan 4.420 nan 0.000 0.214 15 P C 0.999 178.308 177.300 0.016 0.000 1.164 15 P CA 1.777 64.879 63.100 0.003 0.000 0.942 15 P CB 0.110 31.804 31.700 -0.010 0.000 0.791 16 G N -1.737 107.069 108.800 0.010 0.000 2.838 16 G HA2 0.062 4.075 3.960 0.087 0.000 0.210 16 G HA3 0.062 4.075 3.960 0.087 0.000 0.210 16 G C 0.453 175.362 174.900 0.015 0.000 1.153 16 G CA -0.185 44.922 45.100 0.012 0.000 0.778 16 G HN 0.122 nan 8.290 nan 0.000 0.539 17 L N 1.503 122.737 121.223 0.017 0.000 2.525 17 L HA 0.056 4.449 4.340 0.087 0.000 0.278 17 L C 1.480 178.365 176.870 0.025 0.000 1.218 17 L CA 0.334 55.186 54.840 0.020 0.000 0.878 17 L CB 0.701 42.773 42.059 0.023 0.000 1.127 17 L HN 0.280 nan 8.230 nan 0.000 0.492 18 E N 2.608 122.821 120.200 0.022 0.000 2.049 18 E HA -0.168 4.234 4.350 0.087 0.000 0.198 18 E C 0.290 176.908 176.600 0.030 0.000 1.007 18 E CA 1.408 57.821 56.400 0.022 0.000 0.809 18 E CB 0.269 29.980 29.700 0.018 0.000 0.749 18 E HN 0.742 nan 8.360 nan 0.000 0.450 19 E N 0.073 120.296 120.200 0.038 0.000 2.433 19 E HA 0.440 4.842 4.350 0.087 0.000 0.278 19 E C -2.885 173.756 176.600 0.069 0.000 0.976 19 E CA -2.035 54.396 56.400 0.052 0.000 0.793 19 E CB 1.609 31.338 29.700 0.048 0.000 1.311 19 E HN -0.245 nan 8.360 nan 0.000 0.460 20 P HA 0.147 nan 4.420 nan 0.000 0.272 20 P C -0.903 176.471 177.300 0.124 0.000 1.223 20 P CA -0.443 62.727 63.100 0.115 0.000 0.784 20 P CB 0.529 32.323 31.700 0.158 0.000 0.923 21 R N 2.218 122.782 120.500 0.107 0.000 2.298 21 R HA 0.236 4.628 4.340 0.087 0.000 0.310 21 R C -1.229 175.154 176.300 0.138 0.000 1.068 21 R CA -0.409 55.753 56.100 0.103 0.000 0.957 21 R CB 0.001 30.331 30.300 0.050 0.000 1.003 21 R HN 0.526 nan 8.270 nan 0.000 0.454 22 Y N 6.150 126.473 120.300 0.039 0.000 2.328 22 Y HA 0.459 5.060 4.550 0.086 0.000 0.337 22 Y C -1.129 174.793 175.900 0.036 0.000 0.966 22 Y CA -0.790 57.309 58.100 -0.002 0.000 1.136 22 Y CB 0.889 39.348 38.460 -0.002 0.000 1.170 22 Y HN 0.468 nan 8.280 nan 0.000 0.470 23 I N 5.329 125.510 120.570 -0.648 0.000 2.465 23 I HA 0.387 4.610 4.170 0.087 0.000 0.291 23 I C -0.623 175.095 176.117 -0.665 0.000 1.014 23 I CA -0.811 60.206 61.300 -0.471 0.000 1.093 23 I CB 2.055 39.931 38.000 -0.206 0.000 1.267 23 I HN 0.556 nan 8.210 nan 0.000 0.431 24 S N 5.178 120.649 115.700 -0.382 0.000 2.500 24 S HA 0.791 5.314 4.470 0.087 0.000 0.301 24 S C -1.032 173.605 174.600 0.062 0.000 1.092 24 S CA -0.450 57.680 58.200 -0.117 0.000 1.030 24 S CB 1.548 64.787 63.200 0.065 0.000 1.031 24 S HN 0.325 nan 8.310 nan 0.000 0.483 25 V N 3.434 123.407 119.914 0.100 0.000 2.577 25 V HA 0.735 4.907 4.120 0.087 0.000 0.303 25 V C 0.669 176.601 176.094 -0.270 0.000 1.042 25 V CA -0.652 61.583 62.300 -0.109 0.000 0.872 25 V CB 1.575 33.271 31.823 -0.212 0.000 0.998 25 V HN 0.985 nan 8.190 nan 0.000 0.423 26 G N 2.713 111.182 108.800 -0.551 0.000 2.371 26 G HA2 0.681 4.693 3.960 0.087 0.000 0.326 26 G HA3 0.681 4.693 3.960 0.087 0.000 0.326 26 G C -1.673 172.912 174.900 -0.524 0.000 1.127 26 G CA -0.357 44.239 45.100 -0.840 0.000 0.885 26 G HN 0.515 nan 8.290 nan 0.000 0.477 27 Y N 0.284 120.597 120.300 0.022 0.000 2.442 27 Y HA 0.486 5.089 4.550 0.088 0.000 0.344 27 Y C -0.199 175.704 175.900 0.004 0.000 0.976 27 Y CA -0.872 57.280 58.100 0.086 0.000 1.040 27 Y CB 2.849 41.220 38.460 -0.149 0.000 1.228 27 Y HN 0.357 nan 8.280 nan 0.000 0.451 28 V N 3.186 123.137 119.914 0.061 0.000 2.448 28 V HA 0.242 4.414 4.120 0.087 0.000 0.295 28 V C -0.689 175.429 176.094 0.040 0.000 1.025 28 V CA -1.072 61.172 62.300 -0.094 0.000 0.859 28 V CB 1.408 33.029 31.823 -0.337 0.000 0.988 28 V HN 0.897 nan 8.190 nan 0.000 0.431 29 D N 4.045 124.469 120.400 0.041 0.000 2.686 29 D HA -0.230 4.463 4.640 0.087 0.000 0.235 29 D C 0.721 177.082 176.300 0.101 0.000 1.160 29 D CA 1.325 55.372 54.000 0.078 0.000 0.645 29 D CB -1.101 39.767 40.800 0.114 0.000 1.039 29 D HN 0.964 nan 8.370 nan 0.000 0.423 30 N N -1.736 117.005 118.700 0.069 0.000 2.741 30 N HA -0.265 4.527 4.740 0.087 0.000 0.251 30 N C -0.085 175.552 175.510 0.211 0.000 1.112 30 N CA 1.560 54.627 53.050 0.028 0.000 0.750 30 N CB -0.369 38.088 38.487 -0.050 0.000 1.119 30 N HN 0.508 nan 8.380 nan 0.000 0.561 31 K N 0.997 121.583 120.400 0.309 0.000 2.270 31 K HA 0.300 4.673 4.320 0.087 0.000 0.255 31 K C -0.519 176.305 176.600 0.373 0.000 0.936 31 K CA -0.618 55.883 56.287 0.356 0.000 0.809 31 K CB 1.164 33.842 32.500 0.297 0.000 1.131 31 K HN 0.146 nan 8.250 nan 0.000 0.427 32 E N 2.863 123.225 120.200 0.271 0.000 2.384 32 E HA -0.021 4.381 4.350 0.087 0.000 0.266 32 E C -0.196 176.470 176.600 0.110 0.000 1.012 32 E CA 0.186 56.569 56.400 -0.028 0.000 0.901 32 E CB 0.357 29.985 29.700 -0.120 0.000 0.967 32 E HN 0.550 nan 8.360 nan 0.000 0.435 33 F N 3.356 123.163 119.950 -0.239 0.000 2.925 33 F HA 0.247 4.822 4.527 0.079 0.000 0.359 33 F C -0.888 174.756 175.800 -0.259 0.000 1.038 33 F CA -0.271 57.563 58.000 -0.278 0.000 1.130 33 F CB 0.200 39.014 39.000 -0.310 0.000 1.093 33 F HN 0.152 nan 8.300 nan 0.000 0.561 34 V N -0.329 119.049 119.914 -0.893 0.000 3.147 34 V HA 0.783 4.955 4.120 0.087 0.000 0.306 34 V C -1.048 174.939 176.094 -0.178 0.000 1.209 34 V CA -1.215 60.786 62.300 -0.497 0.000 1.023 34 V CB 1.919 33.355 31.823 -0.645 0.000 1.059 34 V HN 0.457 nan 8.190 nan 0.000 0.435 35 R N 1.630 122.210 120.500 0.133 0.000 2.536 35 R HA 0.660 5.052 4.340 0.087 0.000 0.269 35 R C -2.524 173.831 176.300 0.091 0.000 1.113 35 R CA -0.468 55.693 56.100 0.101 0.000 0.948 35 R CB 2.156 32.422 30.300 -0.058 0.000 1.237 35 R HN 0.901 nan 8.270 nan 0.000 0.441 36 F N 2.977 122.746 119.950 -0.301 0.000 2.546 36 F HA 0.583 5.164 4.527 0.090 0.000 0.320 36 F C -1.252 174.397 175.800 -0.251 0.000 1.076 36 F CA -0.499 57.237 58.000 -0.440 0.000 0.928 36 F CB 1.965 40.403 39.000 -0.936 0.000 1.189 36 F HN 0.477 nan 8.300 nan 0.000 0.465 37 D N 2.214 122.171 120.400 -0.739 0.000 2.764 37 D HA 0.128 4.820 4.640 0.087 0.000 0.227 37 D C 0.194 176.173 176.300 -0.536 0.000 1.347 37 D CA 0.029 53.792 54.000 -0.396 0.000 0.953 37 D CB 2.035 42.680 40.800 -0.259 0.000 1.476 37 D HN 0.555 nan 8.370 nan 0.000 0.585 38 S N 2.258 117.869 115.700 -0.149 0.000 2.474 38 S HA -0.127 4.396 4.470 0.087 0.000 0.235 38 S C 1.056 175.612 174.600 -0.075 0.000 0.997 38 S CA 0.773 58.954 58.200 -0.032 0.000 0.949 38 S CB 0.150 63.489 63.200 0.233 0.000 0.766 38 S HN 0.337 nan 8.310 nan 0.000 0.517 39 D N 2.250 122.596 120.400 -0.090 0.000 2.317 39 D HA 0.339 5.031 4.640 0.087 0.000 0.211 39 D C 1.012 177.251 176.300 -0.102 0.000 0.966 39 D CA 0.725 54.681 54.000 -0.073 0.000 0.876 39 D CB -0.305 40.460 40.800 -0.058 0.000 0.927 39 D HN 0.630 nan 8.370 nan 0.000 0.519 40 A N 0.678 123.400 122.820 -0.162 0.000 2.507 40 A HA -0.027 4.345 4.320 0.087 0.000 0.235 40 A C 1.547 179.058 177.584 -0.123 0.000 1.070 40 A CA -0.007 51.935 52.037 -0.159 0.000 0.768 40 A CB 0.228 19.093 19.000 -0.226 0.000 1.011 40 A HN 0.184 nan 8.150 nan 0.000 0.502 41 E N 0.715 120.858 120.200 -0.096 0.000 2.058 41 E HA -0.231 4.172 4.350 0.087 0.000 0.194 41 E C 0.442 177.000 176.600 -0.069 0.000 0.997 41 E CA 1.733 58.091 56.400 -0.069 0.000 0.801 41 E CB -0.019 29.646 29.700 -0.058 0.000 0.746 41 E HN 0.720 nan 8.360 nan 0.000 0.450 42 N N 0.593 119.240 118.700 -0.088 0.000 2.886 42 N HA 0.213 5.005 4.740 0.087 0.000 0.285 42 N C -2.764 172.680 175.510 -0.111 0.000 1.706 42 N CA -1.808 51.199 53.050 -0.072 0.000 0.904 42 N CB 1.139 39.593 38.487 -0.055 0.000 1.224 42 N HN -0.066 nan 8.380 nan 0.000 0.488 43 P HA 0.004 nan 4.420 nan 0.000 0.256 43 P C -0.751 176.420 177.300 -0.215 0.000 1.173 43 P CA 0.668 63.549 63.100 -0.366 0.000 0.768 43 P CB 0.399 31.922 31.700 -0.295 0.000 0.758 44 R N 2.273 122.582 120.500 -0.317 0.000 2.680 44 R HA 0.334 4.726 4.340 0.087 0.000 0.269 44 R C -0.843 175.528 176.300 0.120 0.000 1.026 44 R CA -0.919 55.224 56.100 0.071 0.000 0.889 44 R CB 1.139 31.469 30.300 0.050 0.000 1.241 44 R HN 0.280 nan 8.270 nan 0.000 0.463 45 Y N 1.534 122.087 120.300 0.421 0.000 2.610 45 Y HA 0.028 4.634 4.550 0.092 0.000 0.332 45 Y C 0.586 176.565 175.900 0.133 0.000 1.201 45 Y CA 0.948 59.257 58.100 0.348 0.000 1.465 45 Y CB 0.641 39.358 38.460 0.429 0.000 1.283 45 Y HN 0.239 nan 8.280 nan 0.000 0.563 46 E N 5.009 125.322 120.200 0.188 0.000 2.317 46 E HA 0.335 4.737 4.350 0.087 0.000 0.270 46 E C -2.732 173.746 176.600 -0.203 0.000 0.885 46 E CA -2.278 53.998 56.400 -0.207 0.000 0.760 46 E CB 1.816 31.407 29.700 -0.182 0.000 1.227 46 E HN 0.269 nan 8.360 nan 0.000 0.434 47 P HA 0.178 nan 4.420 nan 0.000 0.268 47 P C 0.090 177.284 177.300 -0.177 0.000 1.205 47 P CA -0.046 62.937 63.100 -0.196 0.000 0.771 47 P CB 0.980 32.536 31.700 -0.239 0.000 0.858 48 R N 0.664 121.060 120.500 -0.174 0.000 2.549 48 R HA 0.479 4.872 4.340 0.087 0.000 0.361 48 R C -0.025 176.205 176.300 -0.117 0.000 0.969 48 R CA -0.163 55.852 56.100 -0.140 0.000 1.158 48 R CB 1.158 31.373 30.300 -0.141 0.000 1.456 48 R HN 0.534 nan 8.270 nan 0.000 0.540 49 A N 1.082 123.784 122.820 -0.198 0.000 2.475 49 A HA 0.559 4.931 4.320 0.087 0.000 0.301 49 A C -2.295 175.149 177.584 -0.234 0.000 1.059 49 A CA -1.285 50.642 52.037 -0.183 0.000 0.710 49 A CB 1.787 20.644 19.000 -0.239 0.000 1.288 49 A HN -0.194 nan 8.150 nan 0.000 0.408 50 P HA -0.142 nan 4.420 nan 0.000 0.218 50 P C 1.430 178.759 177.300 0.049 0.000 1.148 50 P CA 1.505 64.610 63.100 0.008 0.000 0.822 50 P CB -0.115 31.632 31.700 0.078 0.000 0.784 51 W N -1.839 119.499 121.300 0.062 0.000 2.468 51 W HA 0.004 4.713 4.660 0.082 0.000 0.262 51 W C 0.957 177.537 176.519 0.101 0.000 1.241 51 W CA 0.532 57.919 57.345 0.070 0.000 1.232 51 W CB -1.571 27.922 29.460 0.054 0.000 1.124 51 W HN -0.077 nan 8.180 nan 0.000 0.597 52 M N 1.300 120.685 119.600 -0.360 0.000 2.506 52 M HA -0.023 4.509 4.480 0.087 0.000 0.260 52 M C 1.404 177.768 176.300 0.106 0.000 1.104 52 M CA 0.996 56.155 55.300 -0.235 0.000 1.112 52 M CB -0.933 31.459 32.600 -0.347 0.000 1.401 52 M HN 0.064 nan 8.290 nan 0.000 0.473 53 E N 0.085 120.338 120.200 0.089 0.000 2.409 53 E HA -0.167 4.236 4.350 0.087 0.000 0.198 53 E C 1.823 178.525 176.600 0.170 0.000 1.024 53 E CA 0.542 57.028 56.400 0.143 0.000 0.861 53 E CB -0.026 29.706 29.700 0.052 0.000 0.788 53 E HN 0.532 nan 8.360 nan 0.000 0.521 54 Q N 0.566 120.455 119.800 0.149 0.000 2.181 54 Q HA -0.131 4.261 4.340 0.087 0.000 0.205 54 Q C 0.128 176.204 176.000 0.127 0.000 0.980 54 Q CA 0.729 56.614 55.803 0.136 0.000 0.862 54 Q CB 0.105 28.931 28.738 0.147 0.000 0.905 54 Q HN 0.230 nan 8.270 nan 0.000 0.429 55 E N 0.757 121.020 120.200 0.104 0.000 2.344 55 E HA 0.128 4.531 4.350 0.087 0.000 0.270 55 E C 0.123 176.842 176.600 0.198 0.000 1.021 55 E CA 0.109 56.498 56.400 -0.019 0.000 0.887 55 E CB 0.742 30.072 29.700 -0.617 0.000 0.997 55 E HN 0.213 nan 8.360 nan 0.000 0.429 56 G N 3.370 112.268 108.800 0.164 0.000 2.651 56 G HA2 0.121 4.133 3.960 0.087 0.000 0.260 56 G HA3 0.121 4.133 3.960 0.087 0.000 0.260 56 G C -1.365 173.735 174.900 0.333 0.000 1.216 56 G CA -0.889 44.349 45.100 0.229 0.000 0.913 56 G HN 0.318 nan 8.290 nan 0.000 0.535 57 P HA -0.064 nan 4.420 nan 0.000 0.222 57 P C 1.108 178.569 177.300 0.269 0.000 1.147 57 P CA 1.099 64.411 63.100 0.354 0.000 0.790 57 P CB 0.349 32.180 31.700 0.220 0.000 0.780 58 E N -1.470 118.843 120.200 0.189 0.000 2.152 58 E HA -0.181 4.222 4.350 0.087 0.000 0.192 58 E C 1.983 178.632 176.600 0.081 0.000 0.983 58 E CA 0.550 57.026 56.400 0.127 0.000 0.818 58 E CB -0.512 29.255 29.700 0.111 0.000 0.758 58 E HN 0.238 nan 8.360 nan 0.000 0.467 59 Y N -0.330 119.928 120.300 -0.071 0.000 2.145 59 Y HA -0.265 4.339 4.550 0.090 0.000 0.286 59 Y C 1.508 177.219 175.900 -0.316 0.000 1.145 59 Y CA 1.809 59.746 58.100 -0.272 0.000 1.148 59 Y CB -0.367 37.823 38.460 -0.450 0.000 0.981 59 Y HN 0.076 nan 8.280 nan 0.000 0.507 60 W N 0.646 122.079 121.300 0.221 0.000 2.381 60 W HA -0.065 4.666 4.660 0.119 0.000 0.301 60 W C 2.344 178.897 176.519 0.056 0.000 1.205 60 W CA 1.268 58.699 57.345 0.143 0.000 1.285 60 W CB -0.426 29.144 29.460 0.183 0.000 1.133 60 W HN 0.047 nan 8.180 nan 0.000 0.521 61 E N 0.260 120.604 120.200 0.240 0.000 2.077 61 E HA -0.252 4.151 4.350 0.087 0.000 0.193 61 E C 2.085 178.715 176.600 0.050 0.000 0.989 61 E CA 1.551 58.036 56.400 0.141 0.000 0.800 61 E CB -0.191 29.576 29.700 0.111 0.000 0.746 61 E HN 0.189 nan 8.360 nan 0.000 0.452 62 R N 0.896 121.370 120.500 -0.044 0.000 2.062 62 R HA -0.110 4.283 4.340 0.087 0.000 0.229 62 R C 2.018 178.219 176.300 -0.165 0.000 1.128 62 R CA 1.284 57.311 56.100 -0.121 0.000 0.960 62 R CB 0.060 30.247 30.300 -0.188 0.000 0.855 62 R HN -0.016 nan 8.270 nan 0.000 0.432 63 E N 0.019 120.053 120.200 -0.277 0.000 2.118 63 E HA -0.150 4.253 4.350 0.087 0.000 0.195 63 E C 1.934 178.623 176.600 0.149 0.000 0.992 63 E CA 1.774 58.031 56.400 -0.239 0.000 0.804 63 E CB -0.309 29.063 29.700 -0.546 0.000 0.741 63 E HN 0.416 nan 8.360 nan 0.000 0.458 64 T N 1.567 116.248 114.554 0.211 0.000 2.777 64 T HA -0.116 4.286 4.350 0.087 0.000 0.266 64 T C 1.781 176.505 174.700 0.040 0.000 1.040 64 T CA 0.920 63.164 62.100 0.239 0.000 1.141 64 T CB -0.013 69.027 68.868 0.286 0.000 0.868 64 T HN 0.040 nan 8.240 nan 0.000 0.444 65 Q N 1.101 120.910 119.800 0.015 0.000 2.124 65 Q HA -0.001 4.391 4.340 0.087 0.000 0.202 65 Q C 2.307 178.251 176.000 -0.094 0.000 0.977 65 Q CA 1.264 57.046 55.803 -0.035 0.000 0.850 65 Q CB -0.269 28.454 28.738 -0.024 0.000 0.901 65 Q HN 0.476 nan 8.270 nan 0.000 0.429 66 K N 0.056 120.396 120.400 -0.100 0.000 2.057 66 K HA -0.087 4.285 4.320 0.087 0.000 0.207 66 K C 2.016 178.502 176.600 -0.191 0.000 1.049 66 K CA 1.147 57.355 56.287 -0.131 0.000 0.931 66 K CB -0.089 32.324 32.500 -0.144 0.000 0.714 66 K HN 0.149 nan 8.250 nan 0.000 0.440 67 A N 1.633 124.299 122.820 -0.257 0.000 1.902 67 A HA -0.201 4.171 4.320 0.087 0.000 0.217 67 A C 1.908 179.017 177.584 -0.792 0.000 1.181 67 A CA 1.595 53.249 52.037 -0.638 0.000 0.623 67 A CB -0.293 17.897 19.000 -1.350 0.000 0.818 67 A HN 0.214 nan 8.150 nan 0.000 0.443 68 K N -0.813 119.267 120.400 -0.533 0.000 2.097 68 K HA -0.075 4.297 4.320 0.087 0.000 0.206 68 K C 2.098 178.555 176.600 -0.239 0.000 1.049 68 K CA 0.954 57.050 56.287 -0.319 0.000 0.933 68 K CB -0.385 32.046 32.500 -0.115 0.000 0.717 68 K HN 0.480 nan 8.250 nan 0.000 0.442 69 G N 0.995 109.681 108.800 -0.191 0.000 2.421 69 G HA2 -0.253 3.759 3.960 0.087 0.000 0.216 69 G HA3 -0.253 3.759 3.960 0.087 0.000 0.216 69 G C 1.389 176.243 174.900 -0.076 0.000 1.171 69 G CA 0.378 45.417 45.100 -0.101 0.000 0.775 69 G HN 0.167 nan 8.290 nan 0.000 0.543 70 Q N 0.207 119.893 119.800 -0.189 0.000 2.084 70 Q HA -0.112 4.280 4.340 0.087 0.000 0.202 70 Q C 2.326 178.216 176.000 -0.184 0.000 0.978 70 Q CA 1.436 57.177 55.803 -0.104 0.000 0.844 70 Q CB -0.413 28.219 28.738 -0.175 0.000 0.898 70 Q HN 0.747 nan 8.270 nan 0.000 0.426 71 E N 0.193 119.961 120.200 -0.719 0.000 2.058 71 E HA -0.223 4.180 4.350 0.087 0.000 0.194 71 E C 1.837 178.411 176.600 -0.044 0.000 0.997 71 E CA 1.018 57.075 56.400 -0.572 0.000 0.801 71 E CB 0.289 29.713 29.700 -0.460 0.000 0.746 71 E HN 0.200 nan 8.360 nan 0.000 0.450 72 Q N -0.467 119.325 119.800 -0.013 0.000 2.119 72 Q HA -0.164 4.229 4.340 0.087 0.000 0.201 72 Q C 1.636 177.720 176.000 0.140 0.000 0.972 72 Q CA 1.261 57.099 55.803 0.058 0.000 0.847 72 Q CB -0.725 28.028 28.738 0.025 0.000 0.903 72 Q HN 0.498 nan 8.270 nan 0.000 0.433 73 W N 0.118 121.433 121.300 0.025 0.000 2.358 73 W HA -0.194 4.522 4.660 0.093 0.000 0.303 73 W C 1.538 178.094 176.519 0.063 0.000 1.208 73 W CA 1.187 58.555 57.345 0.040 0.000 1.274 73 W CB -0.248 29.246 29.460 0.057 0.000 1.138 73 W HN 0.064 nan 8.180 nan 0.000 0.515 74 F N 0.059 120.250 119.950 0.401 0.000 2.259 74 F HA -0.043 4.534 4.527 0.084 0.000 0.298 74 F C 2.641 178.500 175.800 0.098 0.000 1.088 74 F CA 1.899 60.101 58.000 0.337 0.000 1.358 74 F CB -0.910 38.346 39.000 0.428 0.000 1.040 74 F HN -0.224 nan 8.300 nan 0.000 0.505 75 R N 0.064 120.700 120.500 0.228 0.000 2.073 75 R HA -0.123 4.269 4.340 0.087 0.000 0.234 75 R C 2.102 178.380 176.300 -0.036 0.000 1.134 75 R CA 1.565 57.723 56.100 0.096 0.000 0.952 75 R CB -0.551 29.794 30.300 0.074 0.000 0.850 75 R HN 0.126 nan 8.270 nan 0.000 0.433 76 V N 0.155 120.000 119.914 -0.115 0.000 2.358 76 V HA -0.195 3.977 4.120 0.087 0.000 0.246 76 V C 2.194 178.089 176.094 -0.332 0.000 1.047 76 V CA 1.999 64.170 62.300 -0.214 0.000 1.035 76 V CB -0.182 31.497 31.823 -0.240 0.000 0.658 76 V HN 0.374 nan 8.190 nan 0.000 0.452 77 S N 0.004 115.428 115.700 -0.460 0.000 2.368 77 S HA -0.149 4.373 4.470 0.087 0.000 0.225 77 S C 1.904 176.243 174.600 -0.436 0.000 1.030 77 S CA 1.207 59.062 58.200 -0.575 0.000 0.999 77 S CB -0.370 62.335 63.200 -0.825 0.000 0.844 77 S HN 0.323 nan 8.310 nan 0.000 0.459 78 L N 1.909 122.982 121.223 -0.251 0.000 2.042 78 L HA -0.035 4.358 4.340 0.087 0.000 0.210 78 L C 2.449 179.179 176.870 -0.234 0.000 1.076 78 L CA 1.633 56.375 54.840 -0.164 0.000 0.749 78 L CB -0.910 41.166 42.059 0.027 0.000 0.893 78 L HN 0.231 nan 8.230 nan 0.000 0.432 79 R N -0.633 119.736 120.500 -0.219 0.000 2.073 79 R HA -0.152 4.241 4.340 0.087 0.000 0.234 79 R C 1.976 178.070 176.300 -0.345 0.000 1.134 79 R CA 1.467 57.434 56.100 -0.221 0.000 0.952 79 R CB -0.076 30.121 30.300 -0.172 0.000 0.850 79 R HN 0.434 nan 8.270 nan 0.000 0.433 80 N N 0.827 119.245 118.700 -0.469 0.000 2.120 80 N HA -0.147 4.646 4.740 0.087 0.000 0.188 80 N C 1.867 176.719 175.510 -1.097 0.000 1.024 80 N CA 1.039 53.639 53.050 -0.750 0.000 0.852 80 N CB -0.322 37.716 38.487 -0.748 0.000 1.003 80 N HN 0.213 nan 8.380 nan 0.000 0.424 81 L N -0.038 120.679 121.223 -0.843 0.000 2.131 81 L HA -0.114 4.279 4.340 0.087 0.000 0.210 81 L C 2.074 178.739 176.870 -0.342 0.000 1.092 81 L CA 0.415 54.836 54.840 -0.698 0.000 0.759 81 L CB -0.309 41.125 42.059 -1.041 0.000 0.903 81 L HN 0.118 nan 8.230 nan 0.000 0.435 82 L N 0.053 121.081 121.223 -0.326 0.000 2.012 82 L HA -0.137 4.255 4.340 0.087 0.000 0.210 82 L C 2.428 179.235 176.870 -0.105 0.000 1.073 82 L CA 2.156 56.886 54.840 -0.184 0.000 0.748 82 L CB -1.121 40.816 42.059 -0.203 0.000 0.891 82 L HN 0.187 nan 8.230 nan 0.000 0.431 83 G N -2.154 106.530 108.800 -0.192 0.000 2.408 83 G HA2 -0.283 3.729 3.960 0.087 0.000 0.217 83 G HA3 -0.283 3.729 3.960 0.087 0.000 0.217 83 G C 1.337 176.238 174.900 0.001 0.000 1.150 83 G CA 0.670 45.702 45.100 -0.113 0.000 0.776 83 G HN 0.366 nan 8.290 nan 0.000 0.542 84 Y N -0.379 119.846 120.300 -0.125 0.000 2.274 84 Y HA 0.019 4.621 4.550 0.087 0.000 0.290 84 Y C 1.811 177.558 175.900 -0.254 0.000 1.145 84 Y CA -0.081 57.887 58.100 -0.220 0.000 1.203 84 Y CB -0.667 37.601 38.460 -0.319 0.000 0.984 84 Y HN 0.318 nan 8.280 nan 0.000 0.533 85 Y N -0.239 120.123 120.300 0.104 0.000 2.524 85 Y HA 0.155 4.757 4.550 0.087 0.000 0.266 85 Y C 0.892 176.827 175.900 0.058 0.000 1.180 85 Y CA -0.452 57.706 58.100 0.096 0.000 1.244 85 Y CB -0.343 38.206 38.460 0.148 0.000 1.125 85 Y HN 0.057 nan 8.280 nan 0.000 0.524 86 N N 1.576 120.356 118.700 0.133 0.000 2.716 86 N HA -0.252 4.540 4.740 0.087 0.000 0.250 86 N C -0.814 174.751 175.510 0.091 0.000 1.033 86 N CA 0.597 53.696 53.050 0.082 0.000 0.727 86 N CB -0.845 37.681 38.487 0.065 0.000 0.950 86 N HN 0.499 nan 8.380 nan 0.000 0.541 87 Q N -0.068 119.787 119.800 0.093 0.000 2.259 87 Q HA 0.498 4.890 4.340 0.087 0.000 0.246 87 Q C 0.024 176.058 176.000 0.056 0.000 0.920 87 Q CA -0.380 55.474 55.803 0.085 0.000 0.895 87 Q CB 1.209 29.982 28.738 0.058 0.000 1.220 87 Q HN 0.289 nan 8.270 nan 0.000 0.439 88 S N 0.294 116.039 115.700 0.076 0.000 0.000 88 S HA 0.635 5.157 4.470 0.087 0.000 0.000 88 S C -0.400 174.249 174.600 0.081 0.000 0.000 88 S CA -0.818 57.417 58.200 0.058 0.000 0.000 88 S CB 1.136 64.365 63.200 0.049 0.000 0.000 88 S HN 0.731 nan 8.310 nan 0.000 0.000 89 A N -0.341 122.515 122.820 0.059 0.000 2.366 89 A HA 0.557 4.929 4.320 0.087 0.000 0.249 89 A C 1.216 178.843 177.584 0.071 0.000 1.084 89 A CA 0.268 52.346 52.037 0.067 0.000 0.794 89 A CB -0.900 18.123 19.000 0.039 0.000 1.034 89 A HN 1.803 nan 8.150 nan 0.000 0.491 90 G N -0.435 108.406 108.800 0.069 0.000 2.134 90 G HA2 0.207 4.219 3.960 0.087 0.000 0.209 90 G HA3 0.207 4.219 3.960 0.087 0.000 0.209 90 G C 0.567 175.474 174.900 0.011 0.000 0.993 90 G CA 0.326 45.447 45.100 0.035 0.000 0.669 90 G HN 1.918 nan 8.290 nan 0.000 0.519 91 G N -0.840 107.967 108.800 0.012 0.000 2.788 91 G HA2 0.741 4.754 3.960 0.087 0.000 0.293 91 G HA3 0.741 4.754 3.960 0.087 0.000 0.293 91 G C -0.349 174.353 174.900 -0.330 0.000 1.305 91 G CA 0.252 45.263 45.100 -0.150 0.000 1.005 91 G HN 0.815 nan 8.290 nan 0.000 0.496 92 S N -0.195 115.210 115.700 -0.492 0.000 2.509 92 S HA 0.694 5.216 4.470 0.087 0.000 0.297 92 S C -0.932 173.202 174.600 -0.777 0.000 1.118 92 S CA -0.624 57.309 58.200 -0.444 0.000 1.074 92 S CB 1.102 64.176 63.200 -0.211 0.000 1.038 92 S HN 0.551 nan 8.310 nan 0.000 0.498 93 H N 0.491 119.549 119.070 -0.021 0.000 2.961 93 H HA 0.572 5.180 4.556 0.087 0.000 0.371 93 H C -0.934 174.393 175.328 -0.001 0.000 1.190 93 H CA -0.592 55.422 56.048 -0.057 0.000 1.138 93 H CB 1.973 31.766 29.762 0.052 0.000 1.816 93 H HN 0.504 nan 8.280 nan 0.000 0.551 94 T N 2.307 116.904 114.554 0.073 0.000 2.921 94 T HA 0.340 4.742 4.350 0.087 0.000 0.297 94 T C -0.869 173.981 174.700 0.250 0.000 1.013 94 T CA -0.633 61.542 62.100 0.125 0.000 0.990 94 T CB 1.758 70.648 68.868 0.036 0.000 1.023 94 T HN 0.211 nan 8.240 nan 0.000 0.447 95 L N 3.326 124.767 121.223 0.363 0.000 2.356 95 L HA 0.629 5.022 4.340 0.087 0.000 0.277 95 L C -0.929 176.256 176.870 0.524 0.000 0.996 95 L CA -0.188 54.932 54.840 0.466 0.000 0.822 95 L CB 1.705 44.058 42.059 0.490 0.000 1.256 95 L HN 0.687 nan 8.230 nan 0.000 0.413 96 Q N 3.305 123.373 119.800 0.447 0.000 2.433 96 Q HA 0.652 5.044 4.340 0.087 0.000 0.279 96 Q C -1.559 174.638 176.000 0.327 0.000 1.105 96 Q CA -0.719 55.302 55.803 0.363 0.000 0.815 96 Q CB 2.850 31.683 28.738 0.157 0.000 1.403 96 Q HN 0.625 nan 8.270 nan 0.000 0.435 97 Q N 1.716 121.636 119.800 0.200 0.000 2.289 97 Q HA 0.553 4.945 4.340 0.087 0.000 0.270 97 Q C -1.763 174.164 176.000 -0.122 0.000 1.038 97 Q CA -0.358 55.394 55.803 -0.084 0.000 0.812 97 Q CB 1.835 30.595 28.738 0.037 0.000 1.300 97 Q HN 0.637 nan 8.270 nan 0.000 0.427 98 M N 2.159 121.620 119.600 -0.232 0.000 2.456 98 M HA 0.581 5.113 4.480 0.087 0.000 0.324 98 M C -0.882 175.422 176.300 0.007 0.000 1.124 98 M CA -0.640 54.573 55.300 -0.144 0.000 0.959 98 M CB 2.314 34.700 32.600 -0.358 0.000 1.692 98 M HN 0.766 nan 8.290 nan 0.000 0.444 99 S N 1.035 116.860 115.700 0.209 0.000 2.550 99 S HA 1.025 5.548 4.470 0.087 0.000 0.270 99 S C -0.658 174.189 174.600 0.411 0.000 1.145 99 S CA -0.287 58.071 58.200 0.263 0.000 0.852 99 S CB 2.386 65.692 63.200 0.177 0.000 1.119 99 S HN 1.210 nan 8.310 nan 0.000 0.465 100 G N -0.397 108.668 108.800 0.442 0.000 2.343 100 G HA2 0.472 4.484 3.960 0.087 0.000 0.289 100 G HA3 0.472 4.484 3.960 0.087 0.000 0.289 100 G C -0.969 174.171 174.900 0.399 0.000 1.295 100 G CA -0.079 45.282 45.100 0.436 0.000 0.869 100 G HN 2.067 nan 8.290 nan 0.000 0.522 101 c N -0.930 117.851 118.600 0.303 0.000 2.898 101 c HA 0.883 5.506 4.570 0.087 0.000 0.304 101 c C -1.268 172.957 174.090 0.225 0.000 1.237 101 c CA -1.278 55.200 56.329 0.248 0.000 1.529 101 c CB 1.717 44.289 42.510 0.103 0.000 2.021 101 c HN 0.699 nan 8.230 nan 0.000 0.474 102 D N 1.601 122.142 120.400 0.234 0.000 2.278 102 D HA 0.704 5.396 4.640 0.087 0.000 0.245 102 D C -0.530 175.833 176.300 0.106 0.000 1.052 102 D CA -0.025 54.079 54.000 0.173 0.000 0.834 102 D CB 1.724 42.661 40.800 0.227 0.000 1.194 102 D HN 0.597 nan 8.370 nan 0.000 0.481 103 L N 0.995 122.266 121.223 0.079 0.000 2.334 103 L HA 0.615 5.007 4.340 0.087 0.000 0.273 103 L C 1.328 178.239 176.870 0.069 0.000 1.013 103 L CA -1.138 53.749 54.840 0.079 0.000 0.816 103 L CB 1.695 43.795 42.059 0.069 0.000 1.278 103 L HN 0.295 nan 8.230 nan 0.000 0.431 104 G N 0.165 109.019 108.800 0.090 0.000 2.683 104 G HA2 0.126 4.139 3.960 0.087 0.000 0.260 104 G HA3 0.126 4.139 3.960 0.087 0.000 0.260 104 G C 0.955 175.932 174.900 0.128 0.000 1.238 104 G CA 0.175 45.323 45.100 0.080 0.000 0.934 104 G HN 0.788 nan 8.290 nan 0.000 0.534 105 S N -0.932 114.826 115.700 0.097 0.000 2.515 105 S HA -0.099 4.423 4.470 0.087 0.000 0.231 105 S C 1.380 176.109 174.600 0.216 0.000 0.987 105 S CA 1.246 59.532 58.200 0.142 0.000 0.936 105 S CB -0.013 63.214 63.200 0.045 0.000 0.766 105 S HN 0.678 nan 8.310 nan 0.000 0.528 106 D N -0.727 119.775 120.400 0.169 0.000 2.336 106 D HA -0.080 4.612 4.640 0.087 0.000 0.229 106 D C -0.122 176.338 176.300 0.267 0.000 1.061 106 D CA -0.269 53.809 54.000 0.128 0.000 0.875 106 D CB -0.832 40.010 40.800 0.069 0.000 0.904 106 D HN 0.425 nan 8.370 nan 0.000 0.525 107 W N 0.379 121.700 121.300 0.034 0.000 2.869 107 W HA -0.232 4.480 4.660 0.086 0.000 0.285 107 W C -0.045 176.565 176.519 0.152 0.000 1.098 107 W CA -0.474 56.913 57.345 0.071 0.000 0.571 107 W CB -2.041 27.340 29.460 -0.133 0.000 2.131 107 W HN 0.028 nan 8.180 nan 0.000 1.367 108 R N 0.803 121.463 120.500 0.268 0.000 2.500 108 R HA 0.453 4.845 4.340 0.087 0.000 0.275 108 R C 0.272 176.653 176.300 0.135 0.000 1.051 108 R CA -1.228 54.982 56.100 0.183 0.000 1.088 108 R CB 0.470 30.840 30.300 0.117 0.000 1.063 108 R HN 0.048 nan 8.270 nan 0.000 0.511 109 L N 2.862 124.141 121.223 0.093 0.000 2.534 109 L HA -0.046 4.346 4.340 0.087 0.000 0.271 109 L C 0.737 177.635 176.870 0.045 0.000 1.178 109 L CA 0.372 55.245 54.840 0.055 0.000 0.907 109 L CB 0.277 42.348 42.059 0.021 0.000 1.164 109 L HN 0.520 nan 8.230 nan 0.000 0.482 110 L N 4.622 125.874 121.223 0.049 0.000 2.145 110 L HA 0.332 4.724 4.340 0.087 0.000 0.201 110 L C 0.885 177.757 176.870 0.003 0.000 1.075 110 L CA 1.012 55.873 54.840 0.035 0.000 0.773 110 L CB -0.363 41.727 42.059 0.052 0.000 0.936 110 L HN 0.788 nan 8.230 nan 0.000 0.451 111 R N -1.547 118.955 120.500 0.003 0.000 2.594 111 R HA 0.492 4.885 4.340 0.087 0.000 0.265 111 R C -0.968 175.259 176.300 -0.123 0.000 1.070 111 R CA -0.177 55.860 56.100 -0.105 0.000 0.909 111 R CB 1.361 31.552 30.300 -0.181 0.000 1.243 111 R HN 0.167 nan 8.270 nan 0.000 0.455 112 G N 2.077 110.754 108.800 -0.206 0.000 2.389 112 G HA2 0.563 4.575 3.960 0.087 0.000 0.328 112 G HA3 0.563 4.575 3.960 0.087 0.000 0.328 112 G C -1.598 173.107 174.900 -0.326 0.000 1.133 112 G CA -0.211 44.817 45.100 -0.119 0.000 0.891 112 G HN 0.392 nan 8.290 nan 0.000 0.485 113 Y N 0.398 120.748 120.300 0.083 0.000 2.391 113 Y HA 0.613 5.214 4.550 0.085 0.000 0.341 113 Y C -0.164 175.780 175.900 0.075 0.000 0.965 113 Y CA -0.977 57.168 58.100 0.076 0.000 1.067 113 Y CB 2.727 41.244 38.460 0.096 0.000 1.199 113 Y HN 0.359 nan 8.280 nan 0.000 0.450 114 L N 5.161 126.489 121.223 0.176 0.000 2.676 114 L HA 0.392 4.784 4.340 0.087 0.000 0.262 114 L C -1.843 175.096 176.870 0.115 0.000 0.965 114 L CA -0.257 54.629 54.840 0.076 0.000 0.920 114 L CB 1.461 43.530 42.059 0.017 0.000 1.260 114 L HN 0.877 nan 8.230 nan 0.000 0.422 115 Q N 3.280 123.066 119.800 -0.023 0.000 2.416 115 Q HA 0.657 5.049 4.340 0.087 0.000 0.281 115 Q C -1.810 174.084 176.000 -0.177 0.000 1.067 115 Q CA -0.837 55.012 55.803 0.077 0.000 0.809 115 Q CB 2.973 31.781 28.738 0.116 0.000 1.418 115 Q HN 0.354 nan 8.270 nan 0.000 0.411 116 F N 0.155 120.248 119.950 0.239 0.000 2.577 116 F HA 0.848 5.426 4.527 0.085 0.000 0.318 116 F C -0.419 175.533 175.800 0.252 0.000 1.065 116 F CA -0.764 57.390 58.000 0.256 0.000 0.929 116 F CB 2.485 41.679 39.000 0.324 0.000 1.237 116 F HN 0.773 nan 8.300 nan 0.000 0.468 117 A N 1.646 124.706 122.820 0.400 0.000 2.475 117 A HA 0.750 5.122 4.320 0.087 0.000 0.301 117 A C -2.433 175.353 177.584 0.336 0.000 1.059 117 A CA -0.638 51.594 52.037 0.325 0.000 0.710 117 A CB 1.405 20.517 19.000 0.187 0.000 1.288 117 A HN 0.681 nan 8.150 nan 0.000 0.408 118 Y N 1.203 121.573 120.300 0.117 0.000 2.391 118 Y HA 0.456 5.058 4.550 0.087 0.000 0.341 118 Y C 0.233 176.129 175.900 -0.007 0.000 0.965 118 Y CA -0.851 57.249 58.100 0.000 0.000 1.067 118 Y CB 1.324 39.686 38.460 -0.163 0.000 1.199 118 Y HN 0.914 nan 8.280 nan 0.000 0.450 119 E N 3.470 123.389 120.200 -0.467 0.000 2.440 119 E HA -0.243 4.159 4.350 0.087 0.000 0.246 119 E C 1.008 177.528 176.600 -0.132 0.000 1.165 119 E CA 1.233 57.418 56.400 -0.358 0.000 0.726 119 E CB -1.830 27.584 29.700 -0.476 0.000 1.271 119 E HN 1.398 nan 8.360 nan 0.000 0.397 120 G N 0.021 108.797 108.800 -0.041 0.000 2.153 120 G HA2 -0.371 3.641 3.960 0.087 0.000 0.252 120 G HA3 -0.371 3.641 3.960 0.087 0.000 0.252 120 G C 0.167 175.085 174.900 0.030 0.000 0.994 120 G CA 0.798 45.902 45.100 0.006 0.000 0.698 120 G HN 0.358 nan 8.290 nan 0.000 0.521 121 R N -0.063 120.473 120.500 0.059 0.000 2.686 121 R HA 0.387 4.779 4.340 0.087 0.000 0.286 121 R C -1.061 175.341 176.300 0.170 0.000 0.969 121 R CA -1.181 54.974 56.100 0.092 0.000 0.898 121 R CB 1.146 31.489 30.300 0.071 0.000 1.183 121 R HN 0.067 nan 8.270 nan 0.000 0.456 122 D N 1.829 122.322 120.400 0.154 0.000 2.662 122 D HA -0.142 4.550 4.640 0.087 0.000 0.233 122 D C 0.041 176.499 176.300 0.263 0.000 1.129 122 D CA 0.950 55.063 54.000 0.189 0.000 0.851 122 D CB 0.349 41.227 40.800 0.131 0.000 1.152 122 D HN 0.492 nan 8.370 nan 0.000 0.507 123 Y N 3.294 123.702 120.300 0.180 0.000 2.583 123 Y HA 0.385 4.987 4.550 0.086 0.000 0.270 123 Y C 0.273 176.236 175.900 0.104 0.000 1.113 123 Y CA 0.104 58.303 58.100 0.165 0.000 1.307 123 Y CB 0.650 39.228 38.460 0.197 0.000 1.369 123 Y HN 0.431 nan 8.280 nan 0.000 0.506 124 I N 0.548 121.226 120.570 0.181 0.000 2.841 124 I HA 0.645 4.867 4.170 0.087 0.000 0.298 124 I C -1.908 174.462 176.117 0.421 0.000 1.304 124 I CA -0.978 60.387 61.300 0.108 0.000 1.019 124 I CB 2.077 39.948 38.000 -0.214 0.000 1.282 124 I HN 0.150 nan 8.210 nan 0.000 0.432 125 A N 5.911 129.001 122.820 0.450 0.000 2.520 125 A HA 0.652 5.024 4.320 0.087 0.000 0.298 125 A C -1.886 175.969 177.584 0.451 0.000 1.051 125 A CA -0.513 51.800 52.037 0.460 0.000 0.690 125 A CB 1.667 20.823 19.000 0.260 0.000 1.281 125 A HN 0.614 nan 8.150 nan 0.000 0.402 126 L N 2.222 123.591 121.223 0.244 0.000 2.360 126 L HA 0.305 4.697 4.340 0.087 0.000 0.276 126 L C 0.035 176.815 176.870 -0.150 0.000 1.121 126 L CA -0.084 54.590 54.840 -0.276 0.000 0.845 126 L CB -0.064 41.760 42.059 -0.393 0.000 1.143 126 L HN 0.698 nan 8.230 nan 0.000 0.452 127 N N 3.153 121.738 118.700 -0.190 0.000 2.399 127 N HA -0.033 4.760 4.740 0.087 0.000 0.250 127 N C 0.799 176.223 175.510 -0.143 0.000 1.272 127 N CA -0.032 52.949 53.050 -0.115 0.000 0.928 127 N CB 0.426 38.860 38.487 -0.088 0.000 1.158 127 N HN 0.719 nan 8.380 nan 0.000 0.463 128 E N 0.355 120.483 120.200 -0.121 0.000 2.209 128 E HA -0.237 4.166 4.350 0.087 0.000 0.196 128 E C 0.463 176.991 176.600 -0.121 0.000 0.993 128 E CA 1.383 57.697 56.400 -0.143 0.000 0.819 128 E CB 0.037 29.665 29.700 -0.121 0.000 0.745 128 E HN 0.588 nan 8.360 nan 0.000 0.477 129 D N 0.550 120.888 120.400 -0.102 0.000 2.350 129 D HA -0.205 4.487 4.640 0.087 0.000 0.216 129 D C 1.033 177.274 176.300 -0.099 0.000 0.968 129 D CA 0.626 54.574 54.000 -0.086 0.000 0.894 129 D CB -0.401 40.357 40.800 -0.070 0.000 0.909 129 D HN 0.441 nan 8.370 nan 0.000 0.520 130 L N -1.726 119.414 121.223 -0.139 0.000 3.843 130 L HA -0.294 4.098 4.340 0.087 0.000 0.411 130 L C 0.974 177.752 176.870 -0.154 0.000 1.205 130 L CA 0.776 55.528 54.840 -0.147 0.000 0.945 130 L CB -1.753 40.258 42.059 -0.079 0.000 1.929 130 L HN 0.176 nan 8.230 nan 0.000 0.934 131 K N -1.301 118.984 120.400 -0.192 0.000 2.603 131 K HA 0.159 4.531 4.320 0.087 0.000 0.205 131 K C 0.749 177.229 176.600 -0.201 0.000 1.500 131 K CA 0.923 57.125 56.287 -0.142 0.000 1.059 131 K CB 1.110 33.572 32.500 -0.063 0.000 1.416 131 K HN 0.466 nan 8.250 nan 0.000 0.562 132 T N -1.950 112.444 114.554 -0.267 0.000 2.930 132 T HA 0.572 4.975 4.350 0.087 0.000 0.290 132 T C -1.206 173.287 174.700 -0.345 0.000 1.052 132 T CA -0.818 61.162 62.100 -0.199 0.000 1.017 132 T CB 1.309 70.155 68.868 -0.038 0.000 1.137 132 T HN 0.071 nan 8.240 nan 0.000 0.511 133 W N 0.220 121.569 121.300 0.082 0.000 2.666 133 W HA 0.581 5.291 4.660 0.084 0.000 0.334 133 W C -0.292 176.247 176.519 0.033 0.000 1.051 133 W CA -0.685 56.711 57.345 0.084 0.000 1.224 133 W CB 2.104 31.626 29.460 0.103 0.000 1.405 133 W HN 0.602 nan 8.180 nan 0.000 0.513 134 T N 2.653 117.368 114.554 0.268 0.000 2.771 134 T HA 0.717 5.120 4.350 0.087 0.000 0.281 134 T C -0.637 174.127 174.700 0.107 0.000 0.982 134 T CA -0.427 61.760 62.100 0.145 0.000 0.978 134 T CB 0.920 69.851 68.868 0.104 0.000 0.930 134 T HN 0.498 nan 8.240 nan 0.000 0.447 135 A N 1.730 124.558 122.820 0.012 0.000 2.442 135 A HA 0.749 5.121 4.320 0.087 0.000 0.284 135 A C 0.713 178.241 177.584 -0.094 0.000 1.058 135 A CA -0.477 51.496 52.037 -0.106 0.000 0.738 135 A CB 0.899 19.752 19.000 -0.246 0.000 1.242 135 A HN 0.860 nan 8.150 nan 0.000 0.421 136 A N 1.749 124.528 122.820 -0.068 0.000 1.911 136 A HA 0.267 4.640 4.320 0.087 0.000 0.212 136 A C 0.595 178.151 177.584 -0.046 0.000 1.189 136 A CA 0.906 52.924 52.037 -0.032 0.000 0.639 136 A CB -0.285 18.721 19.000 0.010 0.000 0.839 136 A HN 0.691 nan 8.150 nan 0.000 0.449 137 D N 0.005 120.372 120.400 -0.056 0.000 2.399 137 D HA 0.198 4.890 4.640 0.087 0.000 0.241 137 D C 1.307 177.542 176.300 -0.107 0.000 1.133 137 D CA -0.100 53.888 54.000 -0.020 0.000 0.890 137 D CB 0.458 41.316 40.800 0.097 0.000 1.201 137 D HN 0.023 nan 8.370 nan 0.000 0.432 138 M N 1.399 120.948 119.600 -0.085 0.000 2.108 138 M HA -0.138 4.394 4.480 0.087 0.000 0.261 138 M C 1.967 178.127 176.300 -0.234 0.000 1.066 138 M CA 1.238 56.456 55.300 -0.135 0.000 1.107 138 M CB -1.353 31.190 32.600 -0.096 0.000 1.356 138 M HN 0.512 nan 8.290 nan 0.000 0.406 139 A N 0.000 122.643 122.820 -0.296 0.000 1.972 139 A HA 0.060 4.433 4.320 0.087 0.000 0.219 139 A C 2.369 179.682 177.584 -0.452 0.000 1.169 139 A CA 1.835 53.577 52.037 -0.491 0.000 0.635 139 A CB -0.794 17.593 19.000 -1.023 0.000 0.810 139 A HN 0.490 nan 8.150 nan 0.000 0.446 140 A N -1.200 121.379 122.820 -0.401 0.000 2.119 140 A HA -0.080 4.292 4.320 0.087 0.000 0.217 140 A C 1.956 179.201 177.584 -0.564 0.000 1.153 140 A CA 1.334 52.951 52.037 -0.701 0.000 0.692 140 A CB -0.327 18.061 19.000 -1.021 0.000 0.799 140 A HN 0.450 nan 8.150 nan 0.000 0.458 141 Q N 0.092 119.647 119.800 -0.407 0.000 2.181 141 Q HA -0.143 4.249 4.340 0.087 0.000 0.205 141 Q C 1.930 177.708 176.000 -0.369 0.000 0.980 141 Q CA 1.387 56.994 55.803 -0.327 0.000 0.862 141 Q CB -0.598 28.000 28.738 -0.234 0.000 0.905 141 Q HN 0.804 nan 8.270 nan 0.000 0.429 142 I N 0.157 120.445 120.570 -0.471 0.000 2.226 142 I HA -0.272 3.951 4.170 0.087 0.000 0.245 142 I C 2.081 177.902 176.117 -0.494 0.000 1.100 142 I CA 1.438 62.425 61.300 -0.523 0.000 1.374 142 I CB -0.444 37.036 38.000 -0.867 0.000 1.057 142 I HN 0.131 nan 8.210 nan 0.000 0.413 143 T N 0.093 114.301 114.554 -0.576 0.000 2.777 143 T HA -0.153 4.249 4.350 0.087 0.000 0.266 143 T C 2.049 176.271 174.700 -0.797 0.000 1.040 143 T CA 1.000 62.684 62.100 -0.693 0.000 1.141 143 T CB -0.221 68.207 68.868 -0.732 0.000 0.868 143 T HN 0.268 nan 8.240 nan 0.000 0.444 144 R N 0.945 121.072 120.500 -0.623 0.000 2.083 144 R HA -0.049 4.343 4.340 0.087 0.000 0.237 144 R C 2.570 178.719 176.300 -0.251 0.000 1.137 144 R CA 1.398 57.225 56.100 -0.454 0.000 0.951 144 R CB -0.094 30.041 30.300 -0.276 0.000 0.851 144 R HN 0.300 nan 8.270 nan 0.000 0.434 145 R N 0.161 120.538 120.500 -0.205 0.000 2.096 145 R HA -0.123 4.269 4.340 0.087 0.000 0.235 145 R C 2.406 178.674 176.300 -0.053 0.000 1.127 145 R CA 1.444 57.483 56.100 -0.102 0.000 0.968 145 R CB -0.169 30.063 30.300 -0.113 0.000 0.861 145 R HN 0.191 nan 8.270 nan 0.000 0.440 146 K N -0.214 120.135 120.400 -0.085 0.000 2.057 146 K HA -0.164 4.208 4.320 0.087 0.000 0.206 146 K C 1.545 178.266 176.600 0.201 0.000 1.050 146 K CA 1.245 57.553 56.287 0.036 0.000 0.935 146 K CB 0.032 32.545 32.500 0.022 0.000 0.715 146 K HN 0.140 nan 8.250 nan 0.000 0.439 147 W N 1.563 122.752 121.300 -0.186 0.000 2.453 147 W HA 0.038 4.754 4.660 0.094 0.000 0.289 147 W C 1.791 178.302 176.519 -0.014 0.000 1.215 147 W CA 0.394 57.627 57.345 -0.187 0.000 1.297 147 W CB -0.527 28.589 29.460 -0.573 0.000 1.113 147 W HN 0.207 nan 8.180 nan 0.000 0.551 148 E N -0.147 120.182 120.200 0.214 0.000 2.110 148 E HA -0.247 4.156 4.350 0.087 0.000 0.193 148 E C 1.883 178.584 176.600 0.169 0.000 0.988 148 E CA 1.305 57.853 56.400 0.246 0.000 0.804 148 E CB -0.134 29.678 29.700 0.186 0.000 0.745 148 E HN 0.167 nan 8.360 nan 0.000 0.458 149 Q N -0.319 119.552 119.800 0.118 0.000 2.311 149 Q HA -0.026 4.366 4.340 0.087 0.000 0.203 149 Q C 1.811 177.857 176.000 0.077 0.000 0.954 149 Q CA 1.133 56.984 55.803 0.081 0.000 0.885 149 Q CB 0.408 29.176 28.738 0.050 0.000 0.963 149 Q HN 0.199 nan 8.270 nan 0.000 0.471 150 S N -2.396 113.360 115.700 0.093 0.000 2.524 150 S HA 0.277 4.799 4.470 0.087 0.000 0.215 150 S C 1.270 175.910 174.600 0.066 0.000 0.986 150 S CA 0.136 58.371 58.200 0.059 0.000 0.911 150 S CB 0.533 63.752 63.200 0.032 0.000 0.805 150 S HN 0.364 nan 8.310 nan 0.000 0.501 151 G N 1.301 110.176 108.800 0.124 0.000 2.246 151 G HA2 -0.182 3.831 3.960 0.087 0.000 0.273 151 G HA3 -0.182 3.831 3.960 0.087 0.000 0.273 151 G C 0.898 175.894 174.900 0.160 0.000 1.055 151 G CA 0.202 45.390 45.100 0.147 0.000 0.851 151 G HN 1.052 nan 8.290 nan 0.000 0.500 152 A N -0.146 122.791 122.820 0.195 0.000 1.908 152 A HA 0.247 4.619 4.320 0.087 0.000 0.218 152 A C 2.872 180.734 177.584 0.464 0.000 1.181 152 A CA 2.607 54.752 52.037 0.181 0.000 0.627 152 A CB -0.790 18.220 19.000 0.015 0.000 0.818 152 A HN 1.948 nan 8.150 nan 0.000 0.445 153 A N -0.231 122.971 122.820 0.637 0.000 1.940 153 A HA -0.214 4.159 4.320 0.087 0.000 0.219 153 A C 1.881 179.603 177.584 0.229 0.000 1.176 153 A CA 1.880 54.169 52.037 0.420 0.000 0.631 153 A CB -0.541 18.551 19.000 0.154 0.000 0.814 153 A HN 0.652 nan 8.150 nan 0.000 0.446 154 E N -1.532 118.777 120.200 0.182 0.000 2.077 154 E HA -0.218 4.185 4.350 0.087 0.000 0.193 154 E C 1.900 178.556 176.600 0.094 0.000 0.989 154 E CA 1.406 57.871 56.400 0.109 0.000 0.800 154 E CB -0.307 29.446 29.700 0.088 0.000 0.746 154 E HN 0.923 nan 8.360 nan 0.000 0.452 155 H N -0.576 118.482 119.070 -0.020 0.000 2.321 155 H HA -0.174 4.433 4.556 0.084 0.000 0.300 155 H C 1.524 176.783 175.328 -0.116 0.000 1.087 155 H CA 1.806 57.770 56.048 -0.139 0.000 1.319 155 H CB -0.141 29.434 29.762 -0.311 0.000 1.379 155 H HN 0.168 nan 8.280 nan 0.000 0.501 156 Y N 0.708 121.038 120.300 0.051 0.000 2.263 156 Y HA -0.076 4.527 4.550 0.089 0.000 0.292 156 Y C 2.733 178.659 175.900 0.044 0.000 1.130 156 Y CA 1.374 59.490 58.100 0.028 0.000 1.179 156 Y CB -0.259 38.301 38.460 0.166 0.000 0.998 156 Y HN 0.219 nan 8.280 nan 0.000 0.532 157 K N 0.466 120.962 120.400 0.159 0.000 2.057 157 K HA -0.197 4.175 4.320 0.087 0.000 0.207 157 K C 2.275 178.897 176.600 0.037 0.000 1.049 157 K CA 1.230 57.563 56.287 0.076 0.000 0.931 157 K CB -0.291 32.232 32.500 0.039 0.000 0.714 157 K HN 0.263 nan 8.250 nan 0.000 0.440 158 A N 0.412 123.237 122.820 0.008 0.000 1.933 158 A HA -0.202 4.170 4.320 0.087 0.000 0.218 158 A C 2.048 179.624 177.584 -0.014 0.000 1.175 158 A CA 1.472 53.499 52.037 -0.016 0.000 0.628 158 A CB -0.871 18.109 19.000 -0.033 0.000 0.814 158 A HN 0.618 nan 8.150 nan 0.000 0.444 159 Y N 0.493 120.719 120.300 -0.123 0.000 2.145 159 Y HA -0.142 4.451 4.550 0.072 0.000 0.286 159 Y C 1.853 177.751 175.900 -0.004 0.000 1.145 159 Y CA 1.959 60.008 58.100 -0.086 0.000 1.148 159 Y CB -0.284 38.102 38.460 -0.123 0.000 0.981 159 Y HN 0.201 nan 8.280 nan 0.000 0.507 160 L N -0.167 121.024 121.223 -0.054 0.000 2.156 160 L HA -0.109 4.284 4.340 0.087 0.000 0.208 160 L C 2.180 178.974 176.870 -0.127 0.000 1.095 160 L CA 1.456 56.236 54.840 -0.099 0.000 0.770 160 L CB -0.388 41.726 42.059 0.091 0.000 0.914 160 L HN 0.221 nan 8.230 nan 0.000 0.439 161 E N -0.429 119.721 120.200 -0.084 0.000 2.318 161 E HA -0.013 4.389 4.350 0.087 0.000 0.193 161 E C 1.716 178.259 176.600 -0.095 0.000 0.998 161 E CA 0.565 56.922 56.400 -0.070 0.000 0.859 161 E CB 0.192 29.870 29.700 -0.036 0.000 0.812 161 E HN 0.506 nan 8.360 nan 0.000 0.492 162 G N 0.857 109.584 108.800 -0.121 0.000 2.601 162 G HA2 -0.081 3.931 3.960 0.087 0.000 0.214 162 G HA3 -0.081 3.931 3.960 0.087 0.000 0.214 162 G C 0.985 175.808 174.900 -0.129 0.000 2.067 162 G CA -0.097 44.945 45.100 -0.097 0.000 0.774 162 G HN 0.008 nan 8.290 nan 0.000 0.729 163 E N -0.555 119.580 120.200 -0.108 0.000 2.086 163 E HA -0.231 4.171 4.350 0.087 0.000 0.200 163 E C 2.434 178.969 176.600 -0.107 0.000 1.012 163 E CA 1.507 57.909 56.400 0.003 0.000 0.812 163 E CB -0.352 29.363 29.700 0.025 0.000 0.743 163 E HN 0.337 nan 8.360 nan 0.000 0.453 164 c N 0.198 118.494 118.600 -0.508 0.000 2.413 164 c HA -0.124 4.498 4.570 0.087 0.000 0.276 164 c C 2.658 176.646 174.090 -0.170 0.000 1.248 164 c CA 0.858 56.949 56.329 -0.397 0.000 1.742 164 c CB -0.753 41.418 42.510 -0.564 0.000 2.017 164 c HN 0.235 nan 8.230 nan 0.000 0.481 165 V N 0.277 120.050 119.914 -0.236 0.000 2.307 165 V HA -0.138 4.034 4.120 0.087 0.000 0.245 165 V C 2.457 178.217 176.094 -0.556 0.000 1.045 165 V CA 2.356 64.450 62.300 -0.344 0.000 1.024 165 V CB -0.829 30.815 31.823 -0.297 0.000 0.651 165 V HN 0.495 nan 8.190 nan 0.000 0.449 166 E N -0.830 119.156 120.200 -0.357 0.000 2.077 166 E HA -0.208 4.195 4.350 0.087 0.000 0.193 166 E C 1.890 178.274 176.600 -0.360 0.000 0.989 166 E CA 1.715 57.904 56.400 -0.352 0.000 0.800 166 E CB -0.225 29.344 29.700 -0.218 0.000 0.746 166 E HN 0.722 nan 8.360 nan 0.000 0.452 167 W N -0.429 120.686 121.300 -0.308 0.000 2.576 167 W HA 0.057 4.711 4.660 -0.011 0.000 0.270 167 W C 1.833 177.959 176.519 -0.655 0.000 1.255 167 W CA 0.012 57.082 57.345 -0.459 0.000 1.314 167 W CB -0.236 29.036 29.460 -0.314 0.000 1.101 167 W HN 0.136 nan 8.180 nan 0.000 0.595 168 L N -0.140 121.008 121.223 -0.125 0.000 2.046 168 L HA -0.182 4.211 4.340 0.087 0.000 0.208 168 L C 2.189 178.958 176.870 -0.168 0.000 1.077 168 L CA 2.174 56.981 54.840 -0.055 0.000 0.747 168 L CB -1.220 40.806 42.059 -0.055 0.000 0.896 168 L HN 0.135 nan 8.230 nan 0.000 0.432 169 H N -0.942 117.955 119.070 -0.289 0.000 2.319 169 H HA -0.202 4.408 4.556 0.090 0.000 0.299 169 H C 2.319 177.533 175.328 -0.189 0.000 1.092 169 H CA 1.324 57.199 56.048 -0.288 0.000 1.302 169 H CB 0.019 29.747 29.762 -0.057 0.000 1.373 169 H HN 0.319 nan 8.280 nan 0.000 0.497 170 R N 0.516 120.940 120.500 -0.127 0.000 2.096 170 R HA -0.172 4.221 4.340 0.087 0.000 0.235 170 R C 1.538 177.811 176.300 -0.044 0.000 1.127 170 R CA 1.431 57.429 56.100 -0.169 0.000 0.968 170 R CB -0.116 29.940 30.300 -0.408 0.000 0.861 170 R HN 0.319 nan 8.270 nan 0.000 0.440 171 Y N 0.630 120.950 120.300 0.032 0.000 2.314 171 Y HA -0.069 4.532 4.550 0.086 0.000 0.293 171 Y C 2.045 177.751 175.900 -0.323 0.000 1.129 171 Y CA 0.649 58.759 58.100 0.018 0.000 1.201 171 Y CB -0.356 38.138 38.460 0.056 0.000 0.999 171 Y HN 0.034 nan 8.280 nan 0.000 0.541 172 L N -0.457 120.650 121.223 -0.194 0.000 2.217 172 L HA -0.156 4.237 4.340 0.087 0.000 0.211 172 L C 2.137 178.923 176.870 -0.140 0.000 1.107 172 L CA 1.180 55.816 54.840 -0.340 0.000 0.783 172 L CB -0.342 41.342 42.059 -0.625 0.000 0.919 172 L HN 0.115 nan 8.230 nan 0.000 0.442 173 K N -0.196 120.201 120.400 -0.005 0.000 2.062 173 K HA -0.067 4.306 4.320 0.087 0.000 0.205 173 K C 1.791 178.384 176.600 -0.012 0.000 1.051 173 K CA 1.054 57.365 56.287 0.040 0.000 0.941 173 K CB -0.100 32.441 32.500 0.068 0.000 0.719 173 K HN 0.191 nan 8.250 nan 0.000 0.440 174 N N 0.217 118.920 118.700 0.005 0.000 2.309 174 N HA -0.068 4.725 4.740 0.087 0.000 0.182 174 N C 1.177 176.674 175.510 -0.021 0.000 1.018 174 N CA 1.086 54.186 53.050 0.084 0.000 0.876 174 N CB 0.047 38.710 38.487 0.294 0.000 0.972 174 N HN 0.256 nan 8.380 nan 0.000 0.434 175 G N -0.476 108.087 108.800 -0.396 0.000 4.044 175 G HA2 0.018 4.030 3.960 0.087 0.000 0.297 175 G HA3 0.018 4.030 3.960 0.087 0.000 0.297 175 G C 0.761 175.392 174.900 -0.447 0.000 1.101 175 G CA -0.409 44.249 45.100 -0.737 0.000 0.884 175 G HN 0.143 nan 8.290 nan 0.000 0.538 176 N N 0.851 119.422 118.700 -0.215 0.000 2.453 176 N HA -0.061 4.731 4.740 0.087 0.000 0.183 176 N C 2.147 177.613 175.510 -0.073 0.000 1.041 176 N CA 1.009 53.989 53.050 -0.117 0.000 0.900 176 N CB 0.330 38.792 38.487 -0.043 0.000 0.961 176 N HN 0.379 nan 8.380 nan 0.000 0.443 177 A N -0.698 122.081 122.820 -0.069 0.000 1.997 177 A HA 0.068 4.440 4.320 0.087 0.000 0.212 177 A C 2.223 179.789 177.584 -0.029 0.000 1.178 177 A CA 0.785 52.806 52.037 -0.027 0.000 0.698 177 A CB -0.356 18.642 19.000 -0.002 0.000 0.842 177 A HN 0.191 nan 8.150 nan 0.000 0.458 178 T N 0.767 115.280 114.554 -0.069 0.000 2.770 178 T HA -0.009 4.393 4.350 0.087 0.000 0.263 178 T C 1.180 175.858 174.700 -0.037 0.000 1.039 178 T CA 1.698 63.775 62.100 -0.038 0.000 1.142 178 T CB -0.299 68.562 68.868 -0.011 0.000 0.868 178 T HN 0.436 nan 8.240 nan 0.000 0.435 179 L N -0.399 120.775 121.223 -0.082 0.000 3.066 179 L HA 0.526 4.918 4.340 0.087 0.000 0.265 179 L C 1.405 178.307 176.870 0.052 0.000 1.232 179 L CA -0.052 54.786 54.840 -0.003 0.000 1.031 179 L CB -0.134 41.905 42.059 -0.034 0.000 1.379 179 L HN -0.006 nan 8.230 nan 0.000 0.563 180 L N 0.705 121.953 121.223 0.042 0.000 2.162 180 L HA 0.183 4.575 4.340 0.087 0.000 0.205 180 L C 1.791 178.731 176.870 0.117 0.000 1.086 180 L CA 0.865 55.758 54.840 0.090 0.000 0.778 180 L CB -0.122 41.975 42.059 0.064 0.000 0.928 180 L HN 0.459 nan 8.230 nan 0.000 0.446 181 R N 0.181 120.746 120.500 0.109 0.000 2.615 181 R HA 0.330 4.723 4.340 0.087 0.000 0.270 181 R C -0.549 175.881 176.300 0.217 0.000 1.081 181 R CA 0.329 56.507 56.100 0.130 0.000 1.154 181 R CB 0.026 30.383 30.300 0.095 0.000 1.063 181 R HN 0.239 nan 8.270 nan 0.000 0.519 182 T N -1.533 113.155 114.554 0.224 0.000 2.916 182 T HA 0.357 4.759 4.350 0.087 0.000 0.292 182 T C -0.964 173.899 174.700 0.271 0.000 1.055 182 T CA -1.073 61.220 62.100 0.321 0.000 1.009 182 T CB 1.993 71.028 68.868 0.277 0.000 1.118 182 T HN 0.554 nan 8.240 nan 0.000 0.497 183 D N 1.800 122.396 120.400 0.327 0.000 2.344 183 D HA 0.422 5.114 4.640 0.087 0.000 0.239 183 D C -0.210 176.185 176.300 0.159 0.000 1.064 183 D CA -0.342 53.791 54.000 0.221 0.000 0.829 183 D CB 1.893 42.820 40.800 0.212 0.000 1.129 183 D HN 0.493 nan 8.370 nan 0.000 0.506 184 S N 2.616 118.375 115.700 0.099 0.000 2.576 184 S HA 0.253 4.776 4.470 0.087 0.000 0.276 184 S C -2.115 172.481 174.600 -0.007 0.000 1.339 184 S CA -0.878 57.329 58.200 0.012 0.000 1.039 184 S CB 0.674 63.904 63.200 0.050 0.000 0.902 184 S HN 0.352 nan 8.310 nan 0.000 0.516 185 P HA 0.236 nan 4.420 nan 0.000 0.276 185 P C -1.140 176.203 177.300 0.072 0.000 1.230 185 P CA -0.354 62.771 63.100 0.041 0.000 0.776 185 P CB 0.447 32.051 31.700 -0.160 0.000 0.888 186 K N 1.863 122.349 120.400 0.142 0.000 2.240 186 K HA 0.657 5.030 4.320 0.087 0.000 0.271 186 K C -0.241 176.474 176.600 0.193 0.000 1.018 186 K CA -0.579 55.790 56.287 0.137 0.000 0.874 186 K CB 1.542 34.120 32.500 0.131 0.000 1.098 186 K HN 0.488 nan 8.250 nan 0.000 0.458 187 A N 3.273 126.193 122.820 0.166 0.000 2.355 187 A HA 0.639 5.012 4.320 0.087 0.000 0.324 187 A C -1.106 176.634 177.584 0.259 0.000 1.117 187 A CA -0.661 51.483 52.037 0.179 0.000 0.785 187 A CB 0.839 19.882 19.000 0.072 0.000 1.254 187 A HN 0.929 nan 8.150 nan 0.000 0.453 188 H N -1.086 118.113 119.070 0.216 0.000 3.017 188 H HA 0.677 5.286 4.556 0.087 0.000 0.346 188 H C -2.143 173.390 175.328 0.341 0.000 1.286 188 H CA -0.882 55.300 56.048 0.224 0.000 1.120 188 H CB 0.883 30.748 29.762 0.171 0.000 1.860 188 H HN 0.437 nan 8.280 nan 0.000 0.542 189 V N 2.112 122.285 119.914 0.430 0.000 2.459 189 V HA 0.363 4.536 4.120 0.087 0.000 0.295 189 V C 0.488 176.903 176.094 0.535 0.000 1.029 189 V CA -0.361 62.218 62.300 0.464 0.000 0.874 189 V CB 1.469 33.601 31.823 0.516 0.000 0.985 189 V HN 0.989 nan 8.190 nan 0.000 0.438 190 T N 0.913 115.734 114.554 0.445 0.000 2.925 190 T HA 0.627 5.030 4.350 0.087 0.000 0.285 190 T C -0.657 174.004 174.700 -0.066 0.000 1.021 190 T CA -0.624 61.628 62.100 0.254 0.000 1.042 190 T CB 1.476 70.590 68.868 0.410 0.000 1.037 190 T HN 0.733 nan 8.240 nan 0.000 0.481 191 H N 0.030 118.719 119.070 -0.635 0.000 2.472 191 H HA 0.538 5.146 4.556 0.087 0.000 0.338 191 H C -1.116 173.706 175.328 -0.844 0.000 1.133 191 H CA -0.596 54.951 56.048 -0.835 0.000 1.216 191 H CB 0.878 29.751 29.762 -1.482 0.000 1.497 191 H HN 0.850 nan 8.280 nan 0.000 0.500 192 H N 4.487 123.311 119.070 -0.409 0.000 3.239 192 H HA 0.231 4.839 4.556 0.087 0.000 0.320 192 H C -2.553 172.659 175.328 -0.193 0.000 1.074 192 H CA -1.768 54.158 56.048 -0.203 0.000 1.553 192 H CB 1.023 30.663 29.762 -0.202 0.000 1.752 192 H HN 0.580 nan 8.280 nan 0.000 0.513 193 P HA 0.106 nan 4.420 nan 0.000 0.267 193 P C -0.345 176.945 177.300 -0.017 0.000 1.200 193 P CA -0.046 63.060 63.100 0.010 0.000 0.772 193 P CB 0.973 32.694 31.700 0.034 0.000 0.855 194 R N -0.130 120.350 120.500 -0.034 0.000 2.829 194 R HA 0.558 4.951 4.340 0.087 0.000 0.267 194 R C -0.849 175.433 176.300 -0.030 0.000 1.051 194 R CA -1.159 54.920 56.100 -0.035 0.000 0.927 194 R CB -0.117 30.149 30.300 -0.057 0.000 1.292 194 R HN 0.299 nan 8.270 nan 0.000 0.445 195 S N 1.495 117.178 115.700 -0.028 0.000 4.499 195 S HA -0.177 4.346 4.470 0.087 0.000 0.536 195 S C -0.062 174.527 174.600 -0.019 0.000 0.899 195 S CA 0.345 58.532 58.200 -0.022 0.000 1.317 195 S CB -0.671 62.514 63.200 -0.025 0.000 1.208 195 S HN 0.555 nan 8.310 nan 0.000 0.481 196 K N 2.641 123.034 120.400 -0.011 0.000 2.411 196 K HA -0.180 4.192 4.320 0.087 0.000 0.253 196 K C 1.423 178.019 176.600 -0.006 0.000 1.049 196 K CA 1.136 57.420 56.287 -0.005 0.000 1.111 196 K CB -1.352 31.146 32.500 -0.003 0.000 0.795 196 K HN 1.753 nan 8.250 nan 0.000 0.468 197 G N 2.009 110.808 108.800 -0.000 0.000 2.168 197 G HA2 -0.310 3.702 3.960 0.087 0.000 0.257 197 G HA3 -0.310 3.702 3.960 0.087 0.000 0.257 197 G C -0.208 174.687 174.900 -0.009 0.000 0.997 197 G CA 0.768 45.870 45.100 0.003 0.000 0.708 197 G HN 0.659 nan 8.290 nan 0.000 0.520 198 E N -1.395 118.790 120.200 -0.024 0.000 2.356 198 E HA 0.633 5.035 4.350 0.087 0.000 0.275 198 E C -0.370 176.180 176.600 -0.084 0.000 0.904 198 E CA -0.476 55.889 56.400 -0.059 0.000 0.757 198 E CB 3.128 32.787 29.700 -0.068 0.000 1.232 198 E HN 0.819 nan 8.360 nan 0.000 0.442 199 V N -1.414 118.405 119.914 -0.157 0.000 3.114 199 V HA 0.671 4.843 4.120 0.087 0.000 0.308 199 V C -0.634 175.244 176.094 -0.361 0.000 1.168 199 V CA -0.650 61.497 62.300 -0.256 0.000 1.015 199 V CB 1.970 33.581 31.823 -0.353 0.000 1.050 199 V HN 0.590 nan 8.190 nan 0.000 0.433 200 T N 3.864 118.192 114.554 -0.378 0.000 2.795 200 T HA 0.668 5.071 4.350 0.087 0.000 0.282 200 T C -0.391 174.039 174.700 -0.449 0.000 0.980 200 T CA -0.216 61.660 62.100 -0.374 0.000 1.012 200 T CB 0.857 69.569 68.868 -0.260 0.000 0.936 200 T HN 0.634 nan 8.240 nan 0.000 0.457 201 L N 3.810 124.739 121.223 -0.490 0.000 2.265 201 L HA 0.555 4.948 4.340 0.087 0.000 0.289 201 L C 0.340 177.134 176.870 -0.127 0.000 1.033 201 L CA -0.743 53.874 54.840 -0.371 0.000 0.814 201 L CB 1.115 42.849 42.059 -0.541 0.000 1.203 201 L HN 0.387 nan 8.230 nan 0.000 0.423 202 R N 2.857 123.389 120.500 0.054 0.000 2.246 202 R HA 0.344 4.737 4.340 0.087 0.000 0.332 202 R C -0.982 175.440 176.300 0.202 0.000 0.974 202 R CA -0.296 55.821 56.100 0.029 0.000 0.837 202 R CB 1.138 31.274 30.300 -0.273 0.000 1.145 202 R HN 0.659 nan 8.270 nan 0.000 0.467 203 c N 6.961 125.739 118.600 0.297 0.000 2.303 203 c HA 0.493 5.116 4.570 0.087 0.000 0.341 203 c C -0.808 173.291 174.090 0.014 0.000 1.244 203 c CA -0.656 55.770 56.329 0.162 0.000 1.765 203 c CB -0.847 41.628 42.510 -0.058 0.000 2.379 203 c HN 0.876 nan 8.230 nan 0.000 0.530 204 W N 4.157 125.424 121.300 -0.055 0.000 2.512 204 W HA 0.626 5.338 4.660 0.087 0.000 0.335 204 W C 0.048 176.565 176.519 -0.005 0.000 1.088 204 W CA -0.342 56.979 57.345 -0.041 0.000 1.236 204 W CB 1.290 30.543 29.460 -0.344 0.000 1.307 204 W HN 0.874 nan 8.180 nan 0.000 0.567 205 A N 3.469 126.524 122.820 0.392 0.000 2.398 205 A HA 0.908 5.281 4.320 0.087 0.000 0.301 205 A C -1.603 176.327 177.584 0.577 0.000 1.041 205 A CA -0.648 51.597 52.037 0.346 0.000 0.711 205 A CB 0.904 19.974 19.000 0.117 0.000 1.240 205 A HN 0.666 nan 8.150 nan 0.000 0.420 206 L N 1.016 122.537 121.223 0.497 0.000 2.409 206 L HA 0.713 5.105 4.340 0.087 0.000 0.262 206 L C 1.044 178.088 176.870 0.290 0.000 0.992 206 L CA -0.180 54.887 54.840 0.379 0.000 0.817 206 L CB 2.297 44.523 42.059 0.279 0.000 1.350 206 L HN 1.444 nan 8.230 nan 0.000 0.411 207 G N 1.528 110.383 108.800 0.092 0.000 2.160 207 G HA2 -0.289 3.724 3.960 0.087 0.000 0.251 207 G HA3 -0.289 3.724 3.960 0.087 0.000 0.251 207 G C -0.301 174.655 174.900 0.093 0.000 1.008 207 G CA 0.531 45.661 45.100 0.049 0.000 0.724 207 G HN 0.551 nan 8.290 nan 0.000 0.514 208 F N -1.269 118.751 119.950 0.116 0.000 2.399 208 F HA 0.866 5.445 4.527 0.087 0.000 0.328 208 F C -0.211 175.789 175.800 0.334 0.000 1.084 208 F CA -2.559 55.472 58.000 0.051 0.000 1.053 208 F CB 1.176 40.015 39.000 -0.269 0.000 1.209 208 F HN 0.170 nan 8.300 nan 0.000 0.502 209 Y N 3.000 123.549 120.300 0.416 0.000 2.482 209 Y HA 0.484 5.086 4.550 0.086 0.000 0.334 209 Y C -2.910 173.274 175.900 0.473 0.000 1.091 209 Y CA -2.443 55.930 58.100 0.455 0.000 1.027 209 Y CB 2.328 40.968 38.460 0.301 0.000 1.306 209 Y HN 0.524 nan 8.280 nan 0.000 0.446 210 P HA 0.200 nan 4.420 nan 0.000 0.286 210 P C -0.075 177.148 177.300 -0.128 0.000 1.293 210 P CA 0.417 63.014 63.100 -0.839 0.000 0.770 210 P CB 0.921 32.162 31.700 -0.765 0.000 1.206 211 A N -0.544 121.974 122.820 -0.502 0.000 2.015 211 A HA -0.104 4.269 4.320 0.087 0.000 0.219 211 A C 0.402 177.948 177.584 -0.062 0.000 1.163 211 A CA 1.091 52.801 52.037 -0.545 0.000 0.646 211 A CB -1.654 16.568 19.000 -1.297 0.000 0.806 211 A HN 0.572 nan 8.150 nan 0.000 0.448 212 D N -0.572 119.730 120.400 -0.164 0.000 2.472 212 D HA 0.432 5.124 4.640 0.087 0.000 0.248 212 D C -0.355 175.872 176.300 -0.122 0.000 1.174 212 D CA 0.892 54.802 54.000 -0.151 0.000 0.883 212 D CB 0.687 41.365 40.800 -0.204 0.000 1.149 212 D HN 0.387 nan 8.370 nan 0.000 0.488 213 I N 0.874 121.387 120.570 -0.095 0.000 2.882 213 I HA 0.282 4.504 4.170 0.087 0.000 0.298 213 I C -1.378 174.690 176.117 -0.081 0.000 1.462 213 I CA -0.389 60.844 61.300 -0.110 0.000 1.000 213 I CB 2.177 39.990 38.000 -0.310 0.000 1.340 213 I HN 0.233 nan 8.210 nan 0.000 0.462 214 T N 6.348 120.887 114.554 -0.024 0.000 2.881 214 T HA 0.625 5.028 4.350 0.087 0.000 0.290 214 T C -1.160 173.594 174.700 0.091 0.000 1.000 214 T CA -0.433 61.670 62.100 0.005 0.000 0.978 214 T CB 1.604 70.432 68.868 -0.067 0.000 0.997 214 T HN 0.186 nan 8.240 nan 0.000 0.443 215 L N 3.736 124.972 121.223 0.021 0.000 2.325 215 L HA 0.663 5.056 4.340 0.087 0.000 0.281 215 L C 0.663 177.537 176.870 0.007 0.000 1.004 215 L CA -0.379 54.456 54.840 -0.010 0.000 0.823 215 L CB 1.613 43.637 42.059 -0.057 0.000 1.236 215 L HN 0.885 nan 8.230 nan 0.000 0.415 216 T N -1.825 112.736 114.554 0.012 0.000 2.924 216 T HA 0.694 5.097 4.350 0.087 0.000 0.291 216 T C -0.909 173.753 174.700 -0.063 0.000 1.045 216 T CA -0.740 61.388 62.100 0.048 0.000 1.015 216 T CB 1.253 70.197 68.868 0.127 0.000 1.103 216 T HN 0.327 nan 8.240 nan 0.000 0.496 217 W N 0.450 121.813 121.300 0.106 0.000 2.689 217 W HA 0.600 5.313 4.660 0.088 0.000 0.340 217 W C -0.060 176.537 176.519 0.130 0.000 1.060 217 W CA -0.672 56.750 57.345 0.128 0.000 1.218 217 W CB 2.109 31.649 29.460 0.132 0.000 1.410 217 W HN 0.604 nan 8.180 nan 0.000 0.528 218 Q N 2.455 122.534 119.800 0.464 0.000 2.323 218 Q HA 0.289 4.681 4.340 0.087 0.000 0.271 218 Q C -1.166 174.954 176.000 0.199 0.000 1.048 218 Q CA -1.207 54.753 55.803 0.261 0.000 0.792 218 Q CB 2.512 31.345 28.738 0.159 0.000 1.280 218 Q HN 0.284 nan 8.270 nan 0.000 0.441 219 L N 4.401 125.662 121.223 0.062 0.000 2.422 219 L HA 0.194 4.586 4.340 0.087 0.000 0.256 219 L C 0.341 177.145 176.870 -0.111 0.000 1.202 219 L CA 0.745 55.479 54.840 -0.177 0.000 1.119 219 L CB -1.027 40.937 42.059 -0.159 0.000 1.383 219 L HN 0.786 nan 8.230 nan 0.000 0.411 220 N N 2.188 120.843 118.700 -0.075 0.000 2.696 220 N HA -0.245 4.547 4.740 0.087 0.000 0.249 220 N C 0.701 176.205 175.510 -0.009 0.000 1.090 220 N CA 1.002 54.031 53.050 -0.035 0.000 0.716 220 N CB -0.478 37.973 38.487 -0.060 0.000 1.020 220 N HN 0.915 nan 8.380 nan 0.000 0.548 221 G N -1.121 107.686 108.800 0.011 0.000 4.314 221 G HA2 -0.085 3.927 3.960 0.087 0.000 0.131 221 G HA3 -0.085 3.927 3.960 0.087 0.000 0.131 221 G C -0.678 174.242 174.900 0.034 0.000 1.870 221 G CA -0.192 44.920 45.100 0.019 0.000 0.933 221 G HN 0.266 nan 8.290 nan 0.000 0.294 222 E N 1.671 121.892 120.200 0.035 0.000 2.312 222 E HA 0.577 4.980 4.350 0.087 0.000 0.259 222 E C -0.055 176.589 176.600 0.075 0.000 1.122 222 E CA -0.286 56.141 56.400 0.046 0.000 0.922 222 E CB 1.207 30.929 29.700 0.037 0.000 1.109 222 E HN 0.520 nan 8.360 nan 0.000 0.442 223 E N -0.048 120.198 120.200 0.076 0.000 3.638 223 E HA 0.355 4.757 4.350 0.087 0.000 0.289 223 E C -0.470 176.207 176.600 0.128 0.000 1.464 223 E CA -0.422 56.042 56.400 0.106 0.000 1.396 223 E CB 0.306 30.051 29.700 0.074 0.000 1.303 223 E HN 0.008 nan 8.360 nan 0.000 0.785 224 L N 0.632 121.940 121.223 0.142 0.000 2.620 224 L HA 0.205 4.597 4.340 0.087 0.000 0.261 224 L C -0.047 176.884 176.870 0.102 0.000 0.978 224 L CA 0.113 55.033 54.840 0.134 0.000 0.897 224 L CB 1.281 43.453 42.059 0.188 0.000 1.207 224 L HN 0.506 nan 8.230 nan 0.000 0.425 225 T N -0.132 114.461 114.554 0.065 0.000 3.054 225 T HA -0.014 4.388 4.350 0.087 0.000 0.259 225 T C 0.929 175.650 174.700 0.036 0.000 1.092 225 T CA 0.388 62.514 62.100 0.044 0.000 1.121 225 T CB 0.092 68.977 68.868 0.027 0.000 0.912 225 T HN 0.442 nan 8.240 nan 0.000 0.489 226 Q N 2.692 122.515 119.800 0.039 0.000 2.318 226 Q HA -0.070 4.323 4.340 0.087 0.000 0.270 226 Q C -0.830 175.178 176.000 0.013 0.000 1.237 226 Q CA 0.411 56.229 55.803 0.026 0.000 0.937 226 Q CB -0.756 28.002 28.738 0.033 0.000 1.375 226 Q HN 0.324 nan 8.270 nan 0.000 0.452 227 D N 3.063 123.467 120.400 0.006 0.000 2.829 227 D HA -0.239 4.453 4.640 0.087 0.000 0.219 227 D C -0.220 176.077 176.300 -0.005 0.000 1.239 227 D CA 0.832 54.830 54.000 -0.004 0.000 0.685 227 D CB -0.505 40.285 40.800 -0.017 0.000 0.950 227 D HN 0.613 nan 8.370 nan 0.000 0.398 228 M N 1.250 120.865 119.600 0.025 0.000 2.156 228 M HA 0.135 4.667 4.480 0.087 0.000 0.345 228 M C 0.170 176.502 176.300 0.054 0.000 1.398 228 M CA -0.113 55.221 55.300 0.057 0.000 1.148 228 M CB 0.569 33.241 32.600 0.120 0.000 1.663 228 M HN 0.023 nan 8.290 nan 0.000 0.464 229 E N 4.201 124.445 120.200 0.074 0.000 2.349 229 E HA 0.521 4.924 4.350 0.087 0.000 0.265 229 E C -1.244 175.393 176.600 0.062 0.000 1.064 229 E CA -0.423 56.028 56.400 0.085 0.000 0.886 229 E CB 1.090 30.895 29.700 0.174 0.000 1.036 229 E HN 0.669 nan 8.360 nan 0.000 0.413 230 L N -0.561 120.556 121.223 -0.177 0.000 2.765 230 L HA 0.591 4.984 4.340 0.087 0.000 0.263 230 L C -0.963 175.424 176.870 -0.805 0.000 1.068 230 L CA -1.102 53.440 54.840 -0.497 0.000 0.903 230 L CB 0.516 42.430 42.059 -0.242 0.000 1.512 230 L HN 0.214 nan 8.230 nan 0.000 0.404 231 V N -2.710 116.610 119.914 -0.990 0.000 2.960 231 V HA 0.741 4.914 4.120 0.087 0.000 0.315 231 V C -0.165 175.706 176.094 -0.372 0.000 1.087 231 V CA -0.669 61.215 62.300 -0.694 0.000 0.982 231 V CB 1.599 32.904 31.823 -0.862 0.000 1.039 231 V HN 0.839 nan 8.190 nan 0.000 0.437 232 E N 1.186 121.256 120.200 -0.218 0.000 2.398 232 E HA 0.197 4.599 4.350 0.087 0.000 0.263 232 E C 0.222 176.787 176.600 -0.058 0.000 1.046 232 E CA 0.101 56.434 56.400 -0.111 0.000 0.908 232 E CB 0.732 30.395 29.700 -0.061 0.000 0.963 232 E HN 0.842 nan 8.360 nan 0.000 0.431 233 T N 3.472 118.029 114.554 0.005 0.000 2.934 233 T HA 0.136 4.539 4.350 0.087 0.000 0.306 233 T C 0.508 175.300 174.700 0.154 0.000 1.042 233 T CA 0.249 62.418 62.100 0.114 0.000 1.145 233 T CB 0.089 69.026 68.868 0.116 0.000 0.982 233 T HN 0.340 nan 8.240 nan 0.000 0.544 234 R N 2.940 123.584 120.500 0.241 0.000 2.744 234 R HA 0.624 5.016 4.340 0.087 0.000 0.279 234 R C -3.217 173.252 176.300 0.281 0.000 0.977 234 R CA -2.468 53.767 56.100 0.226 0.000 0.906 234 R CB 1.118 31.499 30.300 0.134 0.000 1.197 234 R HN 0.251 nan 8.270 nan 0.000 0.463 235 P HA 0.084 nan 4.420 nan 0.000 0.281 235 P C -0.043 177.147 177.300 -0.183 0.000 1.252 235 P CA -0.290 62.654 63.100 -0.260 0.000 0.778 235 P CB 1.679 33.248 31.700 -0.219 0.000 0.895 236 A N 3.558 126.222 122.820 -0.260 0.000 2.067 236 A HA 0.183 4.556 4.320 0.087 0.000 0.219 236 A C 1.721 179.232 177.584 -0.122 0.000 1.158 236 A CA 1.575 53.530 52.037 -0.137 0.000 0.661 236 A CB -1.377 17.542 19.000 -0.135 0.000 0.801 236 A HN 0.706 nan 8.150 nan 0.000 0.452 237 G N -0.309 108.384 108.800 -0.178 0.000 2.176 237 G HA2 -0.255 3.757 3.960 0.087 0.000 0.232 237 G HA3 -0.255 3.757 3.960 0.087 0.000 0.232 237 G C 0.245 175.073 174.900 -0.120 0.000 0.986 237 G CA 0.802 45.827 45.100 -0.125 0.000 0.643 237 G HN 0.895 nan 8.290 nan 0.000 0.522 238 D N -0.397 119.917 120.400 -0.143 0.000 2.501 238 D HA 0.453 5.146 4.640 0.087 0.000 0.226 238 D C 1.668 177.882 176.300 -0.143 0.000 1.198 238 D CA 0.436 54.367 54.000 -0.115 0.000 0.830 238 D CB -0.281 40.468 40.800 -0.085 0.000 1.014 238 D HN 1.509 nan 8.370 nan 0.000 0.496 239 G N 0.123 108.800 108.800 -0.205 0.000 2.241 239 G HA2 -0.299 3.713 3.960 0.087 0.000 0.244 239 G HA3 -0.299 3.713 3.960 0.087 0.000 0.244 239 G C 0.624 175.377 174.900 -0.245 0.000 0.998 239 G CA 0.587 45.553 45.100 -0.223 0.000 0.621 239 G HN 0.836 nan 8.290 nan 0.000 0.519 240 T N -1.563 112.835 114.554 -0.259 0.000 2.884 240 T HA 0.791 5.193 4.350 0.087 0.000 0.277 240 T C -0.038 174.312 174.700 -0.584 0.000 0.976 240 T CA -0.503 61.479 62.100 -0.196 0.000 0.956 240 T CB 1.965 70.772 68.868 -0.101 0.000 1.113 240 T HN 0.459 nan 8.240 nan 0.000 0.554 241 F N -0.574 119.104 119.950 -0.453 0.000 2.640 241 F HA 0.607 5.186 4.527 0.086 0.000 0.324 241 F C 0.138 175.385 175.800 -0.922 0.000 1.077 241 F CA -1.000 56.622 58.000 -0.629 0.000 0.965 241 F CB 2.429 41.061 39.000 -0.614 0.000 1.351 241 F HN 0.592 nan 8.300 nan 0.000 0.487 242 Q N 0.930 120.633 119.800 -0.161 0.000 2.421 242 Q HA 0.642 5.034 4.340 0.087 0.000 0.280 242 Q C -1.532 174.732 176.000 0.440 0.000 1.085 242 Q CA -1.300 54.623 55.803 0.200 0.000 0.807 242 Q CB 3.828 32.722 28.738 0.259 0.000 1.405 242 Q HN 0.491 nan 8.270 nan 0.000 0.419 243 K N 1.400 122.112 120.400 0.519 0.000 2.578 243 K HA 0.464 4.836 4.320 0.087 0.000 0.269 243 K C -1.965 174.738 176.600 0.171 0.000 0.941 243 K CA -0.611 55.825 56.287 0.249 0.000 0.847 243 K CB 1.953 34.589 32.500 0.226 0.000 1.397 243 K HN 0.753 nan 8.250 nan 0.000 0.422 244 W N 0.994 122.199 121.300 -0.157 0.000 3.029 244 W HA 0.843 5.556 4.660 0.088 0.000 0.339 244 W C -1.863 174.536 176.519 -0.199 0.000 1.198 244 W CA -1.065 56.069 57.345 -0.351 0.000 1.148 244 W CB 1.376 30.251 29.460 -0.975 0.000 1.451 244 W HN 0.678 nan 8.180 nan 0.000 0.564 245 A N 1.961 124.974 122.820 0.322 0.000 2.486 245 A HA 0.734 5.106 4.320 0.087 0.000 0.300 245 A C -0.818 177.132 177.584 0.610 0.000 1.048 245 A CA -0.375 51.879 52.037 0.362 0.000 0.696 245 A CB 1.658 20.785 19.000 0.212 0.000 1.278 245 A HN 0.967 nan 8.150 nan 0.000 0.405 246 S N 0.029 116.025 115.700 0.493 0.000 2.667 246 S HA 0.882 5.405 4.470 0.087 0.000 0.292 246 S C -1.026 173.501 174.600 -0.122 0.000 1.126 246 S CA -0.409 57.909 58.200 0.197 0.000 0.881 246 S CB 1.529 64.766 63.200 0.061 0.000 1.132 246 S HN 2.240 nan 8.310 nan 0.000 0.492 247 V N 1.111 120.734 119.914 -0.485 0.000 2.891 247 V HA 0.617 4.789 4.120 0.087 0.000 0.304 247 V C -0.865 174.918 176.094 -0.517 0.000 1.171 247 V CA -0.509 61.486 62.300 -0.508 0.000 0.943 247 V CB 1.756 33.154 31.823 -0.707 0.000 1.037 247 V HN 1.475 nan 8.190 nan 0.000 0.427 248 V N 4.945 124.653 119.914 -0.344 0.000 2.572 248 V HA 0.801 4.973 4.120 0.087 0.000 0.291 248 V C -0.208 175.657 176.094 -0.382 0.000 1.039 248 V CA 0.081 62.194 62.300 -0.310 0.000 1.055 248 V CB 0.920 32.633 31.823 -0.183 0.000 0.969 248 V HN 0.806 nan 8.190 nan 0.000 0.482 249 V N 5.598 125.272 119.914 -0.400 0.000 2.888 249 V HA 0.500 4.672 4.120 0.087 0.000 0.309 249 V C -2.504 173.466 176.094 -0.206 0.000 1.114 249 V CA -1.834 60.191 62.300 -0.458 0.000 0.940 249 V CB 2.644 33.987 31.823 -0.800 0.000 1.021 249 V HN 0.826 nan 8.190 nan 0.000 0.426 250 P HA 0.172 nan 4.420 nan 0.000 0.268 250 P C -0.486 176.828 177.300 0.023 0.000 1.204 250 P CA -0.086 63.013 63.100 -0.002 0.000 0.768 250 P CB 0.499 32.233 31.700 0.056 0.000 0.842 251 L N 2.974 124.216 121.223 0.032 0.000 2.418 251 L HA 0.344 4.736 4.340 0.087 0.000 0.274 251 L C 1.328 178.250 176.870 0.088 0.000 1.135 251 L CA 1.264 56.149 54.840 0.075 0.000 0.870 251 L CB -0.528 41.570 42.059 0.065 0.000 1.154 251 L HN 0.782 nan 8.230 nan 0.000 0.462 252 G N 3.468 112.342 108.800 0.123 0.000 2.349 252 G HA2 -0.222 3.790 3.960 0.087 0.000 0.213 252 G HA3 -0.222 3.790 3.960 0.087 0.000 0.213 252 G C 0.621 175.602 174.900 0.134 0.000 1.044 252 G CA -0.211 44.957 45.100 0.113 0.000 0.633 252 G HN 0.516 nan 8.290 nan 0.000 0.506 253 K N 1.886 122.375 120.400 0.149 0.000 2.969 253 K HA 0.206 4.578 4.320 0.087 0.000 0.222 253 K C 1.477 178.254 176.600 0.294 0.000 1.172 253 K CA 0.481 56.877 56.287 0.182 0.000 1.192 253 K CB 0.672 33.269 32.500 0.162 0.000 1.111 253 K HN 0.801 nan 8.250 nan 0.000 0.457 254 E N -0.277 120.098 120.200 0.290 0.000 2.385 254 E HA -0.079 4.323 4.350 0.087 0.000 0.194 254 E C 0.751 177.608 176.600 0.429 0.000 1.013 254 E CA 0.456 57.072 56.400 0.360 0.000 0.866 254 E CB 0.278 30.192 29.700 0.358 0.000 0.832 254 E HN 0.093 nan 8.360 nan 0.000 0.500 255 Q N 0.884 120.870 119.800 0.311 0.000 2.403 255 Q HA 0.109 4.501 4.340 0.087 0.000 0.203 255 Q C 0.590 176.695 176.000 0.174 0.000 0.932 255 Q CA 0.281 56.228 55.803 0.239 0.000 0.945 255 Q CB -0.197 28.631 28.738 0.150 0.000 1.045 255 Q HN 0.499 nan 8.270 nan 0.000 0.511 256 N N -0.590 118.194 118.700 0.140 0.000 2.461 256 N HA -0.023 4.769 4.740 0.087 0.000 0.188 256 N C -0.678 174.715 175.510 -0.195 0.000 1.134 256 N CA 0.114 53.125 53.050 -0.066 0.000 0.878 256 N CB 0.254 38.618 38.487 -0.204 0.000 0.972 256 N HN 0.132 nan 8.380 nan 0.000 0.456 257 Y N 0.318 120.729 120.300 0.186 0.000 2.352 257 Y HA 0.349 4.951 4.550 0.087 0.000 0.339 257 Y C 0.037 176.205 175.900 0.448 0.000 0.992 257 Y CA -1.008 57.267 58.100 0.292 0.000 1.100 257 Y CB 1.675 40.236 38.460 0.169 0.000 1.192 257 Y HN -0.166 nan 8.280 nan 0.000 0.458 258 T N -0.369 114.528 114.554 0.572 0.000 2.881 258 T HA 0.423 4.825 4.350 0.087 0.000 0.290 258 T C -0.953 173.760 174.700 0.021 0.000 1.000 258 T CA -0.806 61.470 62.100 0.294 0.000 0.978 258 T CB 0.973 69.923 68.868 0.136 0.000 0.997 258 T HN 0.773 nan 8.240 nan 0.000 0.443 259 c N 4.141 122.465 118.600 -0.460 0.000 2.341 259 c HA 0.738 5.360 4.570 0.087 0.000 0.338 259 c C -0.057 173.783 174.090 -0.416 0.000 1.257 259 c CA -0.591 55.203 56.329 -0.891 0.000 1.883 259 c CB -0.197 41.463 42.510 -1.418 0.000 2.334 259 c HN 0.964 nan 8.230 nan 0.000 0.524 260 R N 4.289 124.588 120.500 -0.334 0.000 2.562 260 R HA 0.713 5.106 4.340 0.087 0.000 0.298 260 R C -1.441 174.674 176.300 -0.307 0.000 0.961 260 R CA -0.644 55.274 56.100 -0.304 0.000 0.881 260 R CB 2.028 32.177 30.300 -0.253 0.000 1.159 260 R HN 0.611 nan 8.270 nan 0.000 0.450 261 V N 3.643 123.318 119.914 -0.399 0.000 2.409 261 V HA 0.361 4.533 4.120 0.087 0.000 0.291 261 V C -1.186 174.686 176.094 -0.371 0.000 1.020 261 V CA -0.891 61.251 62.300 -0.263 0.000 0.848 261 V CB 1.114 32.827 31.823 -0.184 0.000 0.990 261 V HN 0.599 nan 8.190 nan 0.000 0.430 262 Y N 3.809 124.059 120.300 -0.084 0.000 2.328 262 Y HA 0.679 5.281 4.550 0.087 0.000 0.337 262 Y C 0.141 176.019 175.900 -0.036 0.000 0.966 262 Y CA -0.417 57.648 58.100 -0.058 0.000 1.136 262 Y CB 1.141 39.559 38.460 -0.071 0.000 1.170 262 Y HN 0.674 nan 8.280 nan 0.000 0.470 263 H N 2.924 121.987 119.070 -0.012 0.000 3.038 263 H HA 0.134 4.743 4.556 0.087 0.000 0.362 263 H C 0.253 175.571 175.328 -0.016 0.000 1.167 263 H CA -0.521 55.494 56.048 -0.055 0.000 1.197 263 H CB 2.156 31.845 29.762 -0.122 0.000 1.840 263 H HN 0.916 nan 8.280 nan 0.000 0.540 264 E N 1.918 121.889 120.200 -0.382 0.000 2.472 264 E HA -0.037 4.365 4.350 0.087 0.000 0.200 264 E C 0.977 177.598 176.600 0.035 0.000 1.046 264 E CA 0.928 57.234 56.400 -0.156 0.000 0.871 264 E CB 0.065 29.628 29.700 -0.227 0.000 0.806 264 E HN 0.677 nan 8.360 nan 0.000 0.533 265 G N 1.036 110.004 108.800 0.279 0.000 2.539 265 G HA2 0.028 4.041 3.960 0.087 0.000 0.215 265 G HA3 0.028 4.041 3.960 0.087 0.000 0.215 265 G C 0.631 175.626 174.900 0.160 0.000 1.141 265 G CA -0.259 44.997 45.100 0.260 0.000 0.806 265 G HN 0.049 nan 8.290 nan 0.000 0.533 266 L N 1.677 122.990 121.223 0.151 0.000 2.456 266 L HA 0.209 4.602 4.340 0.087 0.000 0.272 266 L C -0.480 176.416 176.870 0.045 0.000 1.189 266 L CA -1.850 53.033 54.840 0.070 0.000 0.846 266 L CB 0.976 43.058 42.059 0.038 0.000 1.111 266 L HN 0.027 nan 8.230 nan 0.000 0.475 267 P HA -0.044 nan 4.420 nan 0.000 0.220 267 P C -0.325 176.980 177.300 0.008 0.000 1.152 267 P CA 0.786 63.897 63.100 0.018 0.000 0.812 267 P CB 0.499 32.208 31.700 0.015 0.000 0.792 268 E N -1.112 119.084 120.200 -0.006 0.000 2.433 268 E HA 0.531 4.933 4.350 0.087 0.000 0.278 268 E C -3.149 173.410 176.600 -0.069 0.000 0.976 268 E CA -2.894 53.492 56.400 -0.023 0.000 0.793 268 E CB 0.455 30.141 29.700 -0.023 0.000 1.311 268 E HN -0.257 nan 8.360 nan 0.000 0.460 269 P HA -0.010 nan 4.420 nan 0.000 0.264 269 P C -0.619 176.533 177.300 -0.246 0.000 1.183 269 P CA 0.249 63.160 63.100 -0.315 0.000 0.763 269 P CB 0.331 31.697 31.700 -0.556 0.000 0.807 270 L N 2.524 123.598 121.223 -0.248 0.000 2.397 270 L HA 0.276 4.668 4.340 0.087 0.000 0.271 270 L C 0.820 177.571 176.870 -0.199 0.000 1.148 270 L CA 0.266 55.004 54.840 -0.170 0.000 0.825 270 L CB 0.326 42.309 42.059 -0.126 0.000 1.117 270 L HN 0.327 nan 8.230 nan 0.000 0.456 271 T N 4.012 118.490 114.554 -0.126 0.000 2.856 271 T HA 0.746 5.148 4.350 0.087 0.000 0.283 271 T C -0.454 174.209 174.700 -0.061 0.000 1.008 271 T CA -0.486 61.550 62.100 -0.105 0.000 0.997 271 T CB 1.800 70.627 68.868 -0.069 0.000 0.992 271 T HN 0.337 nan 8.240 nan 0.000 0.454 272 L N 2.250 123.440 121.223 -0.055 0.000 2.622 272 L HA 0.722 5.115 4.340 0.087 0.000 0.258 272 L C -1.167 175.741 176.870 0.064 0.000 0.996 272 L CA -0.995 53.845 54.840 0.000 0.000 0.858 272 L CB 2.340 44.388 42.059 -0.018 0.000 1.449 272 L HN 0.689 nan 8.230 nan 0.000 0.411 273 R N 0.760 121.353 120.500 0.155 0.000 2.747 273 R HA 0.240 4.632 4.340 0.087 0.000 0.272 273 R C -1.509 175.010 176.300 0.364 0.000 1.032 273 R CA -0.851 55.427 56.100 0.298 0.000 0.896 273 R CB 1.208 31.671 30.300 0.272 0.000 1.253 273 R HN 0.741 nan 8.270 nan 0.000 0.461 274 W N 2.840 124.299 121.300 0.264 0.000 2.223 274 W HA 0.101 4.814 4.660 0.087 0.000 0.334 274 W C -1.031 175.581 176.519 0.156 0.000 1.334 274 W CA 0.222 57.703 57.345 0.226 0.000 1.246 274 W CB 0.686 30.299 29.460 0.256 0.000 1.184 274 W HN 0.665 nan 8.180 nan 0.000 0.563 275 E N 6.017 125.893 120.200 -0.539 0.000 2.316 275 E HA 0.340 4.742 4.350 0.087 0.000 0.254 275 E C -2.538 173.223 176.600 -1.398 0.000 0.902 275 E CA -1.983 53.923 56.400 -0.823 0.000 0.801 275 E CB 1.266 30.791 29.700 -0.293 0.000 1.270 275 E HN 0.158 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.612 63.100 -0.813 0.000 0.800 276 P CB 0.000 31.448 31.700 -0.420 0.000 0.726