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 3ch1_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 YLKNGNXXLL 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.758 174.900 -0.236 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 2 P HA 0.361 nan 4.420 nan 0.000 0.274 2 P C -0.988 175.983 177.300 -0.547 0.000 1.246 2 P CA 0.095 63.050 63.100 -0.242 0.000 0.795 2 P CB 0.882 32.522 31.700 -0.100 0.000 1.006 3 H N -1.169 117.864 119.070 -0.061 0.000 2.949 3 H HA 0.593 5.148 4.556 -0.002 0.000 0.356 3 H C -0.225 175.063 175.328 -0.067 0.000 1.212 3 H CA -0.526 55.457 56.048 -0.109 0.000 1.136 3 H CB 2.181 31.785 29.762 -0.263 0.000 1.869 3 H HN 0.566 nan 8.280 nan 0.000 0.556 4 S N 0.647 116.397 115.700 0.083 0.000 2.565 4 S HA 0.581 5.050 4.470 -0.001 0.000 0.269 4 S C -0.971 173.672 174.600 0.071 0.000 1.153 4 S CA -0.957 57.284 58.200 0.069 0.000 0.835 4 S CB 2.670 65.902 63.200 0.053 0.000 1.122 4 S HN 0.615 nan 8.310 nan 0.000 0.462 5 M N 1.817 121.489 119.600 0.120 0.000 2.457 5 M HA 0.686 5.165 4.480 -0.001 0.000 0.300 5 M C -1.757 174.695 176.300 0.253 0.000 1.141 5 M CA -0.400 55.006 55.300 0.176 0.000 0.901 5 M CB 1.764 34.511 32.600 0.245 0.000 1.687 5 M HN 0.812 nan 8.290 nan 0.000 0.449 6 R N 2.922 123.584 120.500 0.270 0.000 2.673 6 R HA 0.443 4.782 4.340 -0.001 0.000 0.281 6 R C -2.140 174.371 176.300 0.351 0.000 0.991 6 R CA -0.577 55.740 56.100 0.361 0.000 0.896 6 R CB 1.831 32.285 30.300 0.256 0.000 1.201 6 R HN 0.711 nan 8.270 nan 0.000 0.457 7 Y N 1.750 122.329 120.300 0.465 0.000 2.345 7 Y HA 0.407 4.956 4.550 -0.002 0.000 0.331 7 Y C -0.337 175.912 175.900 0.581 0.000 0.959 7 Y CA -0.623 57.739 58.100 0.437 0.000 1.204 7 Y CB 1.098 39.738 38.460 0.300 0.000 1.135 7 Y HN 0.317 nan 8.280 nan 0.000 0.477 8 F N 2.909 123.044 119.950 0.309 0.000 2.371 8 F HA 0.383 4.909 4.527 -0.002 0.000 0.363 8 F C 0.241 176.130 175.800 0.149 0.000 1.122 8 F CA -1.444 56.694 58.000 0.229 0.000 1.129 8 F CB 0.738 39.902 39.000 0.274 0.000 1.173 8 F HN 0.411 nan 8.300 nan 0.000 0.489 9 E N 1.625 121.972 120.200 0.245 0.000 2.199 9 E HA 0.637 4.986 4.350 -0.001 0.000 0.269 9 E C -0.839 175.758 176.600 -0.005 0.000 0.899 9 E CA -0.804 55.610 56.400 0.025 0.000 0.772 9 E CB 2.199 31.949 29.700 0.083 0.000 1.155 9 E HN 0.378 nan 8.360 nan 0.000 0.408 10 T N 0.947 115.363 114.554 -0.229 0.000 2.916 10 T HA 0.660 5.010 4.350 -0.001 0.000 0.298 10 T C -1.114 173.529 174.700 -0.095 0.000 1.031 10 T CA -0.783 61.296 62.100 -0.036 0.000 0.993 10 T CB 1.627 70.502 68.868 0.012 0.000 1.045 10 T HN 0.502 nan 8.240 nan 0.000 0.454 11 A N 2.143 125.083 122.820 0.199 0.000 2.371 11 A HA 0.842 5.161 4.320 -0.001 0.000 0.311 11 A C -1.032 176.700 177.584 0.246 0.000 1.068 11 A CA -0.694 51.505 52.037 0.270 0.000 0.744 11 A CB 1.322 20.623 19.000 0.502 0.000 1.239 11 A HN 0.681 nan 8.150 nan 0.000 0.435 12 V N 2.385 122.404 119.914 0.175 0.000 2.483 12 V HA 0.583 4.702 4.120 -0.001 0.000 0.297 12 V C 0.274 176.445 176.094 0.128 0.000 1.027 12 V CA -0.364 62.017 62.300 0.136 0.000 0.855 12 V CB 1.771 33.642 31.823 0.079 0.000 0.995 12 V HN 1.111 nan 8.190 nan 0.000 0.424 13 S N 6.330 122.115 115.700 0.141 0.000 2.578 13 S HA 0.814 5.283 4.470 -0.001 0.000 0.283 13 S C -0.503 174.137 174.600 0.066 0.000 1.195 13 S CA -0.947 57.326 58.200 0.122 0.000 1.050 13 S CB 1.889 65.192 63.200 0.172 0.000 1.012 13 S HN 0.643 nan 8.310 nan 0.000 0.511 14 R N 0.641 121.170 120.500 0.048 0.000 2.837 14 R HA 0.549 4.888 4.340 -0.001 0.000 0.271 14 R C -3.265 173.048 176.300 0.021 0.000 0.993 14 R CA -2.297 53.810 56.100 0.012 0.000 0.931 14 R CB 0.732 31.034 30.300 0.004 0.000 1.206 14 R HN 0.448 nan 8.270 nan 0.000 0.474 15 P HA 0.231 nan 4.420 nan 0.000 0.271 15 P C 0.115 177.422 177.300 0.013 0.000 1.226 15 P CA -0.009 63.100 63.100 0.015 0.000 0.765 15 P CB 0.570 32.272 31.700 0.003 0.000 0.835 16 G N 2.155 110.965 108.800 0.017 0.000 5.413 16 G HA2 0.191 4.151 3.960 -0.001 0.000 0.206 16 G HA3 0.191 4.151 3.960 -0.001 0.000 0.206 16 G C -0.894 174.018 174.900 0.020 0.000 0.794 16 G CA -0.098 45.017 45.100 0.025 0.000 0.751 16 G HN 0.448 nan 8.290 nan 0.000 0.334 17 L N 2.010 123.243 121.223 0.017 0.000 2.678 17 L HA 0.558 4.897 4.340 -0.001 0.000 0.250 17 L C 0.036 176.914 176.870 0.014 0.000 1.455 17 L CA -0.680 54.167 54.840 0.013 0.000 0.823 17 L CB -0.186 41.878 42.059 0.009 0.000 1.107 17 L HN 0.567 nan 8.230 nan 0.000 0.514 18 E N -1.188 119.024 120.200 0.019 0.000 2.331 18 E HA 0.390 4.739 4.350 -0.001 0.000 0.263 18 E C -1.510 175.108 176.600 0.030 0.000 1.224 18 E CA -0.897 55.516 56.400 0.022 0.000 0.898 18 E CB 1.155 30.869 29.700 0.022 0.000 1.591 18 E HN -0.083 nan 8.360 nan 0.000 0.463 19 E N 0.564 120.786 120.200 0.038 0.000 2.277 19 E HA 0.500 4.849 4.350 -0.001 0.000 0.266 19 E C -2.435 174.206 176.600 0.068 0.000 0.901 19 E CA -2.024 54.407 56.400 0.051 0.000 0.782 19 E CB 1.430 31.161 29.700 0.052 0.000 1.228 19 E HN 0.309 nan 8.360 nan 0.000 0.424 20 P HA 0.064 nan 4.420 nan 0.000 0.268 20 P C -0.240 177.136 177.300 0.126 0.000 1.208 20 P CA -0.007 63.163 63.100 0.116 0.000 0.777 20 P CB 0.593 32.387 31.700 0.156 0.000 0.875 21 R N 2.052 122.623 120.500 0.118 0.000 2.297 21 R HA 0.316 4.655 4.340 -0.001 0.000 0.308 21 R C -1.330 175.066 176.300 0.160 0.000 1.029 21 R CA -0.539 55.629 56.100 0.113 0.000 0.929 21 R CB 0.220 30.554 30.300 0.057 0.000 1.046 21 R HN 0.511 nan 8.270 nan 0.000 0.461 22 Y N 5.364 125.694 120.300 0.049 0.000 2.341 22 Y HA 0.474 5.022 4.550 -0.002 0.000 0.338 22 Y C -1.451 174.481 175.900 0.053 0.000 0.965 22 Y CA -0.966 57.144 58.100 0.018 0.000 1.108 22 Y CB 0.966 39.440 38.460 0.022 0.000 1.180 22 Y HN 0.497 nan 8.280 nan 0.000 0.458 23 I N 4.824 125.016 120.570 -0.631 0.000 2.498 23 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 23 I C -0.567 175.131 176.117 -0.699 0.000 1.032 23 I CA -0.419 60.593 61.300 -0.480 0.000 1.073 23 I CB 2.144 40.013 38.000 -0.219 0.000 1.251 23 I HN 0.551 nan 8.210 nan 0.000 0.426 24 S N 5.030 120.460 115.700 -0.450 0.000 2.502 24 S HA 0.857 5.326 4.470 -0.001 0.000 0.304 24 S C -1.007 173.590 174.600 -0.006 0.000 1.097 24 S CA -0.463 57.625 58.200 -0.186 0.000 1.045 24 S CB 1.052 64.241 63.200 -0.019 0.000 1.019 24 S HN 0.335 nan 8.310 nan 0.000 0.481 25 V N 3.839 123.774 119.914 0.036 0.000 2.531 25 V HA 0.717 4.837 4.120 -0.001 0.000 0.301 25 V C 0.704 176.597 176.094 -0.336 0.000 1.034 25 V CA -0.694 61.510 62.300 -0.160 0.000 0.865 25 V CB 1.527 33.223 31.823 -0.213 0.000 0.995 25 V HN 0.957 nan 8.190 nan 0.000 0.424 26 G N 2.879 111.301 108.800 -0.629 0.000 2.371 26 G HA2 0.664 4.624 3.960 -0.001 0.000 0.326 26 G HA3 0.664 4.624 3.960 -0.001 0.000 0.326 26 G C -1.623 172.944 174.900 -0.555 0.000 1.127 26 G CA -0.326 44.226 45.100 -0.913 0.000 0.885 26 G HN 0.509 nan 8.290 nan 0.000 0.477 27 Y N 0.305 120.620 120.300 0.026 0.000 2.442 27 Y HA 0.505 5.054 4.550 -0.002 0.000 0.344 27 Y C -0.151 175.775 175.900 0.045 0.000 0.976 27 Y CA -0.866 57.299 58.100 0.108 0.000 1.040 27 Y CB 2.820 41.196 38.460 -0.141 0.000 1.228 27 Y HN 0.352 nan 8.280 nan 0.000 0.451 28 V N 3.130 123.089 119.914 0.074 0.000 2.448 28 V HA 0.252 4.371 4.120 -0.001 0.000 0.295 28 V C -0.749 175.374 176.094 0.048 0.000 1.025 28 V CA -1.089 61.151 62.300 -0.099 0.000 0.859 28 V CB 1.466 33.061 31.823 -0.380 0.000 0.988 28 V HN 0.899 nan 8.190 nan 0.000 0.431 29 D N 4.020 124.451 120.400 0.051 0.000 2.686 29 D HA -0.236 4.403 4.640 -0.001 0.000 0.235 29 D C 0.708 177.076 176.300 0.112 0.000 1.160 29 D CA 1.393 55.442 54.000 0.082 0.000 0.645 29 D CB -1.151 39.713 40.800 0.106 0.000 1.039 29 D HN 1.012 nan 8.370 nan 0.000 0.423 30 N N -1.808 116.942 118.700 0.085 0.000 2.753 30 N HA -0.250 4.489 4.740 -0.001 0.000 0.251 30 N C -0.444 175.189 175.510 0.205 0.000 1.097 30 N CA 1.187 54.265 53.050 0.047 0.000 0.786 30 N CB -0.362 38.126 38.487 0.002 0.000 1.137 30 N HN 0.428 nan 8.380 nan 0.000 0.566 31 K N 1.031 121.609 120.400 0.296 0.000 2.345 31 K HA 0.249 4.568 4.320 -0.001 0.000 0.255 31 K C -0.395 176.413 176.600 0.345 0.000 0.934 31 K CA -0.599 55.885 56.287 0.329 0.000 0.801 31 K CB 1.948 34.600 32.500 0.254 0.000 1.137 31 K HN 0.141 nan 8.250 nan 0.000 0.424 32 E N 2.547 122.883 120.200 0.227 0.000 2.415 32 E HA -0.049 4.300 4.350 -0.001 0.000 0.263 32 E C -0.178 176.449 176.600 0.045 0.000 0.995 32 E CA 0.199 56.528 56.400 -0.119 0.000 0.915 32 E CB 0.339 29.920 29.700 -0.198 0.000 0.951 32 E HN 0.550 nan 8.360 nan 0.000 0.449 33 F N 3.830 123.623 119.950 -0.262 0.000 2.815 33 F HA 0.243 4.769 4.527 -0.001 0.000 0.328 33 F C -0.614 175.031 175.800 -0.258 0.000 0.982 33 F CA -0.039 57.800 58.000 -0.267 0.000 1.154 33 F CB 0.250 39.120 39.000 -0.217 0.000 0.980 33 F HN 0.178 nan 8.300 nan 0.000 0.603 34 V N -0.109 119.295 119.914 -0.850 0.000 3.114 34 V HA 0.782 4.901 4.120 -0.001 0.000 0.308 34 V C -1.060 174.911 176.094 -0.205 0.000 1.168 34 V CA -1.120 60.897 62.300 -0.470 0.000 1.015 34 V CB 1.952 33.432 31.823 -0.571 0.000 1.050 34 V HN 0.511 nan 8.190 nan 0.000 0.433 35 R N 1.927 122.467 120.500 0.065 0.000 2.561 35 R HA 0.640 4.979 4.340 -0.001 0.000 0.266 35 R C -2.573 173.701 176.300 -0.044 0.000 1.091 35 R CA -0.490 55.609 56.100 -0.002 0.000 0.927 35 R CB 2.161 32.387 30.300 -0.122 0.000 1.240 35 R HN 0.929 nan 8.270 nan 0.000 0.449 36 F N 3.264 122.963 119.950 -0.418 0.000 2.532 36 F HA 0.567 5.093 4.527 -0.001 0.000 0.321 36 F C -1.352 174.249 175.800 -0.332 0.000 1.089 36 F CA -0.533 57.147 58.000 -0.534 0.000 0.926 36 F CB 1.976 40.369 39.000 -1.011 0.000 1.168 36 F HN 0.502 nan 8.300 nan 0.000 0.459 37 D N 2.510 122.433 120.400 -0.795 0.000 2.763 37 D HA 0.132 4.772 4.640 -0.001 0.000 0.235 37 D C 0.188 176.126 176.300 -0.603 0.000 1.334 37 D CA 0.003 53.720 54.000 -0.472 0.000 0.950 37 D CB 2.069 42.691 40.800 -0.297 0.000 1.433 37 D HN 0.558 nan 8.370 nan 0.000 0.580 38 S N 2.330 117.882 115.700 -0.247 0.000 2.507 38 S HA -0.114 4.355 4.470 -0.001 0.000 0.235 38 S C 1.034 175.569 174.600 -0.107 0.000 0.988 38 S CA 0.723 58.864 58.200 -0.098 0.000 0.944 38 S CB 0.168 63.497 63.200 0.215 0.000 0.762 38 S HN 0.338 nan 8.310 nan 0.000 0.526 39 D N 2.172 122.500 120.400 -0.120 0.000 2.317 39 D HA 0.347 4.987 4.640 -0.001 0.000 0.211 39 D C 0.981 177.209 176.300 -0.120 0.000 0.966 39 D CA 0.650 54.595 54.000 -0.091 0.000 0.876 39 D CB -0.263 40.493 40.800 -0.072 0.000 0.927 39 D HN 0.618 nan 8.370 nan 0.000 0.519 40 A N 0.755 123.463 122.820 -0.187 0.000 2.520 40 A HA 0.006 4.325 4.320 -0.001 0.000 0.235 40 A C 1.226 178.726 177.584 -0.140 0.000 1.065 40 A CA -0.062 51.866 52.037 -0.182 0.000 0.764 40 A CB 0.332 19.177 19.000 -0.258 0.000 1.002 40 A HN -0.009 nan 8.150 nan 0.000 0.502 41 E N 1.068 121.203 120.200 -0.109 0.000 2.033 41 E HA -0.187 4.163 4.350 -0.001 0.000 0.199 41 E C 0.754 177.308 176.600 -0.076 0.000 1.011 41 E CA 2.066 58.419 56.400 -0.078 0.000 0.815 41 E CB -0.135 29.525 29.700 -0.067 0.000 0.755 41 E HN 0.739 nan 8.360 nan 0.000 0.451 42 N N 0.603 119.249 118.700 -0.091 0.000 2.706 42 N HA 0.210 4.949 4.740 -0.001 0.000 0.240 42 N C -2.863 172.570 175.510 -0.128 0.000 1.039 42 N CA -2.283 50.720 53.050 -0.078 0.000 0.888 42 N CB 0.843 39.298 38.487 -0.054 0.000 1.128 42 N HN -0.230 nan 8.380 nan 0.000 0.512 43 P HA 0.156 nan 4.420 nan 0.000 0.265 43 P C -0.745 176.429 177.300 -0.211 0.000 1.222 43 P CA 0.329 63.197 63.100 -0.388 0.000 0.767 43 P CB 0.455 31.931 31.700 -0.373 0.000 0.801 44 R N 2.251 122.581 120.500 -0.283 0.000 2.739 44 R HA 0.353 4.692 4.340 -0.001 0.000 0.271 44 R C -0.895 175.480 176.300 0.124 0.000 1.010 44 R CA -0.956 55.191 56.100 0.079 0.000 0.897 44 R CB 1.074 31.390 30.300 0.027 0.000 1.236 44 R HN 0.288 nan 8.270 nan 0.000 0.466 45 Y N 1.657 122.185 120.300 0.380 0.000 2.465 45 Y HA 0.040 4.589 4.550 -0.001 0.000 0.331 45 Y C 0.554 176.490 175.900 0.061 0.000 1.102 45 Y CA 0.810 59.099 58.100 0.316 0.000 1.358 45 Y CB 0.652 39.374 38.460 0.436 0.000 1.213 45 Y HN 0.191 nan 8.280 nan 0.000 0.525 46 E N 5.934 126.160 120.200 0.044 0.000 2.212 46 E HA 0.330 4.679 4.350 -0.001 0.000 0.268 46 E C -2.702 173.687 176.600 -0.351 0.000 0.902 46 E CA -2.311 53.878 56.400 -0.353 0.000 0.779 46 E CB 1.601 31.145 29.700 -0.261 0.000 1.172 46 E HN 0.302 nan 8.360 nan 0.000 0.409 47 P HA 0.167 nan 4.420 nan 0.000 0.271 47 P C 0.183 177.353 177.300 -0.216 0.000 1.218 47 P CA -0.170 62.778 63.100 -0.254 0.000 0.780 47 P CB 1.139 32.693 31.700 -0.243 0.000 0.901 48 R N 0.474 120.857 120.500 -0.195 0.000 2.531 48 R HA 0.463 4.802 4.340 -0.001 0.000 0.316 48 R C -0.083 176.136 176.300 -0.134 0.000 0.955 48 R CA -0.109 55.894 56.100 -0.162 0.000 1.120 48 R CB 1.114 31.313 30.300 -0.169 0.000 1.361 48 R HN 0.579 nan 8.270 nan 0.000 0.534 49 A N 0.700 123.398 122.820 -0.203 0.000 2.486 49 A HA 0.553 4.872 4.320 -0.001 0.000 0.300 49 A C -2.347 175.089 177.584 -0.247 0.000 1.048 49 A CA -1.171 50.754 52.037 -0.185 0.000 0.696 49 A CB 1.852 20.737 19.000 -0.193 0.000 1.278 49 A HN -0.197 nan 8.150 nan 0.000 0.405 50 P HA -0.160 nan 4.420 nan 0.000 0.216 50 P C 1.491 178.810 177.300 0.031 0.000 1.150 50 P CA 1.769 64.865 63.100 -0.007 0.000 0.843 50 P CB -0.086 31.654 31.700 0.067 0.000 0.787 51 W N -2.113 119.227 121.300 0.068 0.000 2.468 51 W HA -0.012 4.647 4.660 -0.001 0.000 0.262 51 W C 0.897 177.480 176.519 0.106 0.000 1.241 51 W CA 0.550 57.940 57.345 0.076 0.000 1.232 51 W CB -1.409 28.088 29.460 0.062 0.000 1.124 51 W HN -0.074 nan 8.180 nan 0.000 0.597 52 M N 1.567 120.862 119.600 -0.508 0.000 2.595 52 M HA -0.008 4.471 4.480 -0.001 0.000 0.248 52 M C 1.515 177.840 176.300 0.042 0.000 1.119 52 M CA 0.827 55.890 55.300 -0.394 0.000 1.079 52 M CB -0.722 31.547 32.600 -0.553 0.000 1.472 52 M HN 0.150 nan 8.290 nan 0.000 0.501 53 E N -0.260 119.973 120.200 0.055 0.000 2.418 53 E HA -0.157 4.192 4.350 -0.001 0.000 0.197 53 E C 1.622 178.319 176.600 0.163 0.000 1.026 53 E CA 0.379 56.858 56.400 0.131 0.000 0.862 53 E CB -0.077 29.654 29.700 0.051 0.000 0.799 53 E HN 0.609 nan 8.360 nan 0.000 0.518 54 Q N 0.906 120.793 119.800 0.144 0.000 2.152 54 Q HA -0.124 4.215 4.340 -0.001 0.000 0.206 54 Q C 0.456 176.526 176.000 0.117 0.000 0.985 54 Q CA 0.851 56.735 55.803 0.135 0.000 0.863 54 Q CB 0.033 28.865 28.738 0.157 0.000 0.904 54 Q HN 0.243 nan 8.270 nan 0.000 0.422 55 E N 0.761 121.006 120.200 0.075 0.000 2.384 55 E HA 0.124 4.474 4.350 -0.001 0.000 0.266 55 E C 0.107 176.797 176.600 0.151 0.000 1.012 55 E CA 0.158 56.525 56.400 -0.055 0.000 0.901 55 E CB 0.743 30.066 29.700 -0.628 0.000 0.967 55 E HN 0.219 nan 8.360 nan 0.000 0.435 56 G N 2.705 111.579 108.800 0.124 0.000 2.588 56 G HA2 0.189 4.148 3.960 -0.001 0.000 0.281 56 G HA3 0.189 4.148 3.960 -0.001 0.000 0.281 56 G C -1.684 173.398 174.900 0.303 0.000 1.236 56 G CA -1.014 44.210 45.100 0.206 0.000 0.969 56 G HN 0.283 nan 8.290 nan 0.000 0.504 57 P HA -0.050 nan 4.420 nan 0.000 0.225 57 P C 1.654 179.112 177.300 0.265 0.000 1.148 57 P CA 1.046 64.354 63.100 0.347 0.000 0.779 57 P CB 0.218 32.048 31.700 0.216 0.000 0.780 58 E N -0.969 119.344 120.200 0.188 0.000 2.152 58 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 58 E C 1.908 178.571 176.600 0.105 0.000 0.983 58 E CA 1.011 57.492 56.400 0.135 0.000 0.818 58 E CB -1.366 28.403 29.700 0.116 0.000 0.758 58 E HN 0.303 nan 8.360 nan 0.000 0.467 59 Y N 0.936 121.192 120.300 -0.073 0.000 2.089 59 Y HA -0.215 4.335 4.550 -0.001 0.000 0.282 59 Y C 2.028 177.774 175.900 -0.257 0.000 1.139 59 Y CA 2.133 60.078 58.100 -0.258 0.000 1.123 59 Y CB -0.584 37.566 38.460 -0.516 0.000 0.980 59 Y HN -0.041 nan 8.280 nan 0.000 0.493 60 W N 0.687 122.112 121.300 0.209 0.000 2.342 60 W HA -0.173 4.486 4.660 -0.001 0.000 0.297 60 W C 2.483 179.033 176.519 0.052 0.000 1.213 60 W CA 1.332 58.752 57.345 0.124 0.000 1.251 60 W CB -0.520 29.046 29.460 0.176 0.000 1.136 60 W HN 0.223 nan 8.180 nan 0.000 0.526 61 E N 1.127 121.472 120.200 0.241 0.000 2.031 61 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 61 E C 2.232 178.865 176.600 0.055 0.000 0.994 61 E CA 1.656 58.143 56.400 0.145 0.000 0.800 61 E CB -0.361 29.411 29.700 0.121 0.000 0.752 61 E HN 0.111 nan 8.360 nan 0.000 0.447 62 R N 0.070 120.553 120.500 -0.028 0.000 2.094 62 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 62 R C 2.188 178.396 176.300 -0.153 0.000 1.137 62 R CA 1.911 57.949 56.100 -0.103 0.000 0.943 62 R CB -0.221 29.978 30.300 -0.168 0.000 0.850 62 R HN 0.232 nan 8.270 nan 0.000 0.433 63 E N -0.357 119.677 120.200 -0.275 0.000 2.106 63 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 63 E C 1.982 178.668 176.600 0.143 0.000 0.984 63 E CA 1.582 57.822 56.400 -0.267 0.000 0.806 63 E CB -0.289 29.001 29.700 -0.683 0.000 0.750 63 E HN 0.409 nan 8.360 nan 0.000 0.458 64 T N 1.850 116.545 114.554 0.235 0.000 2.746 64 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 64 T C 1.793 176.532 174.700 0.064 0.000 1.039 64 T CA 1.031 63.280 62.100 0.248 0.000 1.142 64 T CB -0.044 68.994 68.868 0.283 0.000 0.866 64 T HN 0.076 nan 8.240 nan 0.000 0.444 65 Q N 0.977 120.797 119.800 0.034 0.000 2.084 65 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 65 Q C 2.323 178.285 176.000 -0.062 0.000 0.978 65 Q CA 1.333 57.130 55.803 -0.010 0.000 0.844 65 Q CB -0.379 28.355 28.738 -0.006 0.000 0.898 65 Q HN 0.527 nan 8.270 nan 0.000 0.426 66 K N 0.373 120.727 120.400 -0.076 0.000 2.026 66 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 66 K C 2.012 178.522 176.600 -0.150 0.000 1.048 66 K CA 1.257 57.481 56.287 -0.106 0.000 0.929 66 K CB -0.102 32.319 32.500 -0.132 0.000 0.713 66 K HN 0.119 nan 8.250 nan 0.000 0.439 67 A N 1.637 124.340 122.820 -0.195 0.000 1.940 67 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 67 A C 1.890 179.092 177.584 -0.637 0.000 1.176 67 A CA 1.764 53.492 52.037 -0.516 0.000 0.631 67 A CB -0.375 17.923 19.000 -1.170 0.000 0.814 67 A HN 0.363 nan 8.150 nan 0.000 0.446 68 K N -0.965 119.201 120.400 -0.390 0.000 2.148 68 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 68 K C 2.123 178.619 176.600 -0.173 0.000 1.050 68 K CA 0.968 57.125 56.287 -0.217 0.000 0.942 68 K CB -0.339 32.123 32.500 -0.062 0.000 0.724 68 K HN 0.477 nan 8.250 nan 0.000 0.446 69 G N 1.197 109.911 108.800 -0.143 0.000 2.394 69 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.215 69 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.215 69 G C 1.437 176.305 174.900 -0.053 0.000 1.165 69 G CA 0.214 45.271 45.100 -0.071 0.000 0.784 69 G HN 0.148 nan 8.290 nan 0.000 0.535 70 Q N 0.249 119.960 119.800 -0.149 0.000 2.084 70 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 70 Q C 2.325 178.195 176.000 -0.217 0.000 0.978 70 Q CA 1.408 57.157 55.803 -0.089 0.000 0.844 70 Q CB -0.394 28.267 28.738 -0.129 0.000 0.898 70 Q HN 0.732 nan 8.270 nan 0.000 0.426 71 E N 0.336 120.079 120.200 -0.763 0.000 2.070 71 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 71 E C 1.929 178.480 176.600 -0.082 0.000 1.004 71 E CA 1.146 57.148 56.400 -0.664 0.000 0.805 71 E CB 0.241 29.663 29.700 -0.463 0.000 0.744 71 E HN 0.234 nan 8.360 nan 0.000 0.451 72 Q N -0.474 119.313 119.800 -0.022 0.000 2.124 72 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 72 Q C 1.733 177.809 176.000 0.127 0.000 0.977 72 Q CA 1.419 57.253 55.803 0.052 0.000 0.850 72 Q CB -0.645 28.111 28.738 0.030 0.000 0.901 72 Q HN 0.523 nan 8.270 nan 0.000 0.429 73 W N 0.285 121.593 121.300 0.014 0.000 2.358 73 W HA -0.198 4.462 4.660 -0.001 0.000 0.303 73 W C 1.675 178.209 176.519 0.024 0.000 1.208 73 W CA 1.178 58.533 57.345 0.018 0.000 1.274 73 W CB -0.350 29.133 29.460 0.037 0.000 1.138 73 W HN 0.042 nan 8.180 nan 0.000 0.515 74 F N 0.366 120.522 119.950 0.342 0.000 2.171 74 F HA -0.121 4.405 4.527 -0.002 0.000 0.300 74 F C 2.731 178.552 175.800 0.033 0.000 1.090 74 F CA 2.180 60.340 58.000 0.266 0.000 1.293 74 F CB -1.020 38.204 39.000 0.374 0.000 1.013 74 F HN -0.203 nan 8.300 nan 0.000 0.486 75 R N 0.224 120.838 120.500 0.189 0.000 2.080 75 R HA -0.159 4.180 4.340 -0.001 0.000 0.236 75 R C 2.150 178.409 176.300 -0.068 0.000 1.137 75 R CA 1.966 58.106 56.100 0.067 0.000 0.943 75 R CB -0.673 29.661 30.300 0.055 0.000 0.846 75 R HN 0.139 nan 8.270 nan 0.000 0.431 76 V N 0.303 120.130 119.914 -0.146 0.000 2.343 76 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 76 V C 2.301 178.173 176.094 -0.370 0.000 1.051 76 V CA 2.124 64.279 62.300 -0.242 0.000 1.036 76 V CB -0.376 31.292 31.823 -0.259 0.000 0.654 76 V HN 0.391 nan 8.190 nan 0.000 0.451 77 S N -0.105 115.271 115.700 -0.540 0.000 2.368 77 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 77 S C 1.897 176.195 174.600 -0.503 0.000 1.030 77 S CA 1.242 59.044 58.200 -0.662 0.000 0.999 77 S CB -0.388 62.202 63.200 -1.017 0.000 0.844 77 S HN 0.331 nan 8.310 nan 0.000 0.459 78 L N 1.897 122.932 121.223 -0.313 0.000 2.042 78 L HA -0.016 4.323 4.340 -0.001 0.000 0.210 78 L C 2.412 179.118 176.870 -0.273 0.000 1.076 78 L CA 1.650 56.364 54.840 -0.210 0.000 0.749 78 L CB -0.868 41.187 42.059 -0.006 0.000 0.893 78 L HN 0.226 nan 8.230 nan 0.000 0.432 79 R N -0.769 119.580 120.500 -0.253 0.000 2.075 79 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 79 R C 1.971 178.046 176.300 -0.376 0.000 1.126 79 R CA 1.296 57.246 56.100 -0.249 0.000 0.963 79 R CB -0.029 30.157 30.300 -0.189 0.000 0.858 79 R HN 0.429 nan 8.270 nan 0.000 0.435 80 N N 0.934 119.333 118.700 -0.501 0.000 2.120 80 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 80 N C 1.843 176.648 175.510 -1.174 0.000 1.024 80 N CA 1.123 53.700 53.050 -0.788 0.000 0.852 80 N CB -0.320 37.697 38.487 -0.784 0.000 1.003 80 N HN 0.221 nan 8.380 nan 0.000 0.424 81 L N -0.011 120.658 121.223 -0.923 0.000 2.191 81 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 81 L C 2.045 178.689 176.870 -0.375 0.000 1.103 81 L CA 0.398 54.774 54.840 -0.772 0.000 0.769 81 L CB -0.279 41.097 42.059 -1.138 0.000 0.908 81 L HN 0.110 nan 8.230 nan 0.000 0.438 82 L N -0.130 120.884 121.223 -0.350 0.000 2.056 82 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 82 L C 2.447 179.246 176.870 -0.118 0.000 1.078 82 L CA 2.037 56.762 54.840 -0.192 0.000 0.749 82 L CB -1.172 40.758 42.059 -0.214 0.000 0.901 82 L HN 0.174 nan 8.230 nan 0.000 0.433 83 G N -1.914 106.758 108.800 -0.214 0.000 2.404 83 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.215 83 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.215 83 G C 1.381 176.268 174.900 -0.020 0.000 1.174 83 G CA 0.735 45.755 45.100 -0.132 0.000 0.780 83 G HN 0.340 nan 8.290 nan 0.000 0.537 84 Y N -0.154 120.063 120.300 -0.139 0.000 2.207 84 Y HA -0.061 4.488 4.550 -0.001 0.000 0.287 84 Y C 2.043 177.755 175.900 -0.312 0.000 1.156 84 Y CA 0.155 58.108 58.100 -0.245 0.000 1.182 84 Y CB -0.883 37.380 38.460 -0.328 0.000 0.979 84 Y HN 0.323 nan 8.280 nan 0.000 0.521 85 Y N -0.126 120.246 120.300 0.120 0.000 2.493 85 Y HA 0.134 4.683 4.550 -0.002 0.000 0.275 85 Y C 0.981 176.921 175.900 0.066 0.000 1.183 85 Y CA -0.272 57.895 58.100 0.112 0.000 1.258 85 Y CB -0.419 38.145 38.460 0.173 0.000 1.108 85 Y HN 0.095 nan 8.280 nan 0.000 0.521 86 N N 1.570 120.341 118.700 0.119 0.000 2.716 86 N HA -0.258 4.481 4.740 -0.001 0.000 0.250 86 N C -0.891 174.672 175.510 0.089 0.000 1.033 86 N CA 0.610 53.704 53.050 0.074 0.000 0.727 86 N CB -0.940 37.581 38.487 0.056 0.000 0.950 86 N HN 0.497 nan 8.380 nan 0.000 0.541 87 Q N 0.064 119.922 119.800 0.095 0.000 2.261 87 Q HA 0.446 4.785 4.340 -0.001 0.000 0.252 87 Q C 0.058 176.092 176.000 0.056 0.000 0.915 87 Q CA -0.390 55.469 55.803 0.092 0.000 0.915 87 Q CB 1.223 30.013 28.738 0.087 0.000 1.204 87 Q HN 0.271 nan 8.270 nan 0.000 0.421 88 S N 0.583 116.326 115.700 0.073 0.000 2.686 88 S HA 0.560 5.029 4.470 -0.001 0.000 0.270 88 S C -0.259 174.385 174.600 0.073 0.000 1.194 88 S CA -0.772 57.460 58.200 0.053 0.000 0.990 88 S CB 0.954 64.181 63.200 0.045 0.000 1.029 88 S HN 0.731 nan 8.310 nan 0.000 0.560 89 A N -0.390 122.461 122.820 0.052 0.000 2.425 89 A HA 0.544 4.864 4.320 -0.001 0.000 0.242 89 A C 1.227 178.851 177.584 0.068 0.000 1.077 89 A CA 0.322 52.396 52.037 0.062 0.000 0.781 89 A CB -0.777 18.244 19.000 0.035 0.000 1.020 89 A HN 1.653 nan 8.150 nan 0.000 0.494 90 G N 0.012 108.855 108.800 0.072 0.000 2.205 90 G HA2 0.220 4.179 3.960 -0.001 0.000 0.180 90 G HA3 0.220 4.179 3.960 -0.001 0.000 0.180 90 G C 0.537 175.448 174.900 0.017 0.000 1.004 90 G CA 0.197 45.321 45.100 0.039 0.000 0.670 90 G HN 1.859 nan 8.290 nan 0.000 0.496 91 G N -0.494 108.324 108.800 0.030 0.000 2.644 91 G HA2 0.675 4.634 3.960 -0.001 0.000 0.307 91 G HA3 0.675 4.634 3.960 -0.001 0.000 0.307 91 G C -0.432 174.276 174.900 -0.321 0.000 1.250 91 G CA 0.222 45.235 45.100 -0.145 0.000 0.996 91 G HN 0.686 nan 8.290 nan 0.000 0.489 92 S N -0.163 115.249 115.700 -0.480 0.000 2.525 92 S HA 0.675 5.144 4.470 -0.001 0.000 0.290 92 S C -0.906 173.255 174.600 -0.731 0.000 1.152 92 S CA -0.541 57.410 58.200 -0.416 0.000 1.072 92 S CB 0.869 63.944 63.200 -0.207 0.000 1.027 92 S HN 0.531 nan 8.310 nan 0.000 0.500 93 H N 0.633 119.692 119.070 -0.017 0.000 2.996 93 H HA 0.463 5.018 4.556 -0.001 0.000 0.368 93 H C -1.036 174.302 175.328 0.016 0.000 1.185 93 H CA -0.554 55.467 56.048 -0.046 0.000 1.160 93 H CB 1.887 31.681 29.762 0.053 0.000 1.820 93 H HN 0.473 nan 8.280 nan 0.000 0.547 94 T N 2.626 117.237 114.554 0.095 0.000 2.881 94 T HA 0.356 4.705 4.350 -0.001 0.000 0.290 94 T C -0.689 174.171 174.700 0.266 0.000 1.000 94 T CA -0.657 61.529 62.100 0.144 0.000 0.978 94 T CB 1.719 70.623 68.868 0.060 0.000 0.997 94 T HN 0.226 nan 8.240 nan 0.000 0.443 95 L N 3.308 124.754 121.223 0.371 0.000 2.356 95 L HA 0.624 4.963 4.340 -0.001 0.000 0.277 95 L C -0.909 176.280 176.870 0.531 0.000 0.996 95 L CA -0.179 54.939 54.840 0.463 0.000 0.822 95 L CB 1.720 44.051 42.059 0.453 0.000 1.256 95 L HN 0.665 nan 8.230 nan 0.000 0.413 96 Q N 3.302 123.382 119.800 0.466 0.000 2.413 96 Q HA 0.615 4.954 4.340 -0.001 0.000 0.276 96 Q C -1.542 174.682 176.000 0.374 0.000 1.099 96 Q CA -0.670 55.371 55.803 0.396 0.000 0.814 96 Q CB 2.823 31.674 28.738 0.187 0.000 1.379 96 Q HN 0.642 nan 8.270 nan 0.000 0.436 97 Q N 1.824 121.778 119.800 0.257 0.000 2.359 97 Q HA 0.595 4.934 4.340 -0.001 0.000 0.274 97 Q C -1.708 174.224 176.000 -0.114 0.000 1.074 97 Q CA -0.498 55.268 55.803 -0.062 0.000 0.810 97 Q CB 1.836 30.593 28.738 0.032 0.000 1.342 97 Q HN 0.623 nan 8.270 nan 0.000 0.427 98 M N 2.144 121.609 119.600 -0.226 0.000 2.197 98 M HA 0.490 4.970 4.480 -0.001 0.000 0.301 98 M C -1.147 175.161 176.300 0.013 0.000 0.987 98 M CA -0.549 54.662 55.300 -0.147 0.000 0.921 98 M CB 2.283 34.670 32.600 -0.355 0.000 1.569 98 M HN 0.489 nan 8.290 nan 0.000 0.431 99 S N 1.026 116.849 115.700 0.205 0.000 2.599 99 S HA 1.024 5.493 4.470 -0.001 0.000 0.294 99 S C -0.134 174.720 174.600 0.424 0.000 1.094 99 S CA -0.665 57.702 58.200 0.278 0.000 0.931 99 S CB 2.414 65.766 63.200 0.254 0.000 1.093 99 S HN 1.054 nan 8.310 nan 0.000 0.488 100 G N -0.222 108.849 108.800 0.451 0.000 2.362 100 G HA2 0.396 4.356 3.960 -0.001 0.000 0.288 100 G HA3 0.396 4.356 3.960 -0.001 0.000 0.288 100 G C -1.312 173.819 174.900 0.385 0.000 1.305 100 G CA -0.177 45.180 45.100 0.429 0.000 0.910 100 G HN 1.532 nan 8.290 nan 0.000 0.518 101 c N -0.891 117.887 118.600 0.298 0.000 2.783 101 c HA 0.844 5.413 4.570 -0.001 0.000 0.312 101 c C -1.207 173.009 174.090 0.210 0.000 1.182 101 c CA -1.340 55.127 56.329 0.229 0.000 1.432 101 c CB 1.618 44.175 42.510 0.078 0.000 1.933 101 c HN 0.724 nan 8.230 nan 0.000 0.473 102 D N 1.870 122.402 120.400 0.221 0.000 2.193 102 D HA 0.693 5.332 4.640 -0.001 0.000 0.244 102 D C -0.425 175.928 176.300 0.089 0.000 1.064 102 D CA 0.033 54.130 54.000 0.161 0.000 0.845 102 D CB 1.633 42.560 40.800 0.212 0.000 1.148 102 D HN 0.595 nan 8.370 nan 0.000 0.464 103 L N 1.119 122.382 121.223 0.068 0.000 2.334 103 L HA 0.592 4.931 4.340 -0.001 0.000 0.276 103 L C 1.245 178.166 176.870 0.085 0.000 1.014 103 L CA -1.075 53.809 54.840 0.073 0.000 0.815 103 L CB 1.860 43.950 42.059 0.050 0.000 1.268 103 L HN 0.305 nan 8.230 nan 0.000 0.428 104 G N 0.104 108.971 108.800 0.111 0.000 2.653 104 G HA2 0.179 4.138 3.960 -0.001 0.000 0.265 104 G HA3 0.179 4.138 3.960 -0.001 0.000 0.265 104 G C 0.949 175.958 174.900 0.181 0.000 1.237 104 G CA 0.118 45.283 45.100 0.109 0.000 0.946 104 G HN 0.764 nan 8.290 nan 0.000 0.522 105 S N -0.386 115.404 115.700 0.151 0.000 2.442 105 S HA -0.158 4.311 4.470 -0.001 0.000 0.236 105 S C 1.505 176.305 174.600 0.334 0.000 1.007 105 S CA 1.536 59.869 58.200 0.223 0.000 0.965 105 S CB -0.166 63.101 63.200 0.113 0.000 0.773 105 S HN 0.727 nan 8.310 nan 0.000 0.504 106 D N -0.878 119.672 120.400 0.251 0.000 2.349 106 D HA -0.102 4.537 4.640 -0.001 0.000 0.224 106 D C -0.008 176.499 176.300 0.345 0.000 1.029 106 D CA -0.100 54.018 54.000 0.196 0.000 0.879 106 D CB -0.745 40.121 40.800 0.109 0.000 0.906 106 D HN 0.470 nan 8.370 nan 0.000 0.528 107 W N 0.282 121.641 121.300 0.098 0.000 2.560 107 W HA -0.214 4.446 4.660 -0.001 0.000 0.279 107 W C -0.289 176.367 176.519 0.229 0.000 1.090 107 W CA -0.543 56.902 57.345 0.168 0.000 0.535 107 W CB -2.146 27.318 29.460 0.006 0.000 2.121 107 W HN -0.003 nan 8.180 nan 0.000 1.314 108 R N 1.048 121.729 120.500 0.302 0.000 2.410 108 R HA 0.432 4.771 4.340 -0.001 0.000 0.288 108 R C 0.327 176.701 176.300 0.124 0.000 1.051 108 R CA -1.256 54.958 56.100 0.189 0.000 1.021 108 R CB 0.560 30.934 30.300 0.124 0.000 1.032 108 R HN 0.062 nan 8.270 nan 0.000 0.481 109 L N 3.145 124.411 121.223 0.072 0.000 2.667 109 L HA -0.129 4.210 4.340 -0.001 0.000 0.278 109 L C 0.716 177.604 176.870 0.030 0.000 1.217 109 L CA 0.535 55.392 54.840 0.029 0.000 0.935 109 L CB 0.252 42.307 42.059 -0.007 0.000 1.193 109 L HN 0.576 nan 8.230 nan 0.000 0.493 110 L N 4.784 126.026 121.223 0.032 0.000 2.388 110 L HA 0.398 4.737 4.340 -0.001 0.000 0.209 110 L C 0.657 177.520 176.870 -0.011 0.000 1.061 110 L CA 0.757 55.612 54.840 0.024 0.000 0.834 110 L CB -0.195 41.892 42.059 0.046 0.000 1.029 110 L HN 0.827 nan 8.230 nan 0.000 0.473 111 R N -1.494 118.993 120.500 -0.022 0.000 2.579 111 R HA 0.509 4.848 4.340 -0.001 0.000 0.260 111 R C -0.975 175.225 176.300 -0.166 0.000 1.103 111 R CA -0.156 55.860 56.100 -0.141 0.000 0.942 111 R CB 1.053 31.223 30.300 -0.216 0.000 1.251 111 R HN 0.120 nan 8.270 nan 0.000 0.450 112 G N 2.167 110.820 108.800 -0.245 0.000 2.389 112 G HA2 0.569 4.528 3.960 -0.001 0.000 0.328 112 G HA3 0.569 4.528 3.960 -0.001 0.000 0.328 112 G C -1.596 173.089 174.900 -0.359 0.000 1.133 112 G CA -0.235 44.777 45.100 -0.147 0.000 0.891 112 G HN 0.379 nan 8.290 nan 0.000 0.485 113 Y N 0.385 120.730 120.300 0.076 0.000 2.462 113 Y HA 0.653 5.202 4.550 -0.001 0.000 0.346 113 Y C -0.249 175.692 175.900 0.068 0.000 0.976 113 Y CA -1.215 56.926 58.100 0.068 0.000 1.044 113 Y CB 2.810 41.321 38.460 0.085 0.000 1.230 113 Y HN 0.342 nan 8.280 nan 0.000 0.455 114 L N 4.059 125.384 121.223 0.171 0.000 2.727 114 L HA 0.379 4.718 4.340 -0.001 0.000 0.255 114 L C -1.718 175.205 176.870 0.088 0.000 0.983 114 L CA -0.176 54.696 54.840 0.053 0.000 0.945 114 L CB 1.261 43.310 42.059 -0.015 0.000 1.242 114 L HN 0.881 nan 8.230 nan 0.000 0.449 115 Q N 3.424 123.195 119.800 -0.047 0.000 2.423 115 Q HA 0.706 5.045 4.340 -0.001 0.000 0.278 115 Q C -1.650 174.229 176.000 -0.201 0.000 1.097 115 Q CA -0.604 55.224 55.803 0.041 0.000 0.809 115 Q CB 3.287 32.065 28.738 0.067 0.000 1.391 115 Q HN 0.414 nan 8.270 nan 0.000 0.428 116 F N 0.263 120.356 119.950 0.238 0.000 2.576 116 F HA 0.800 5.326 4.527 -0.002 0.000 0.313 116 F C -0.393 175.557 175.800 0.252 0.000 1.078 116 F CA -0.837 57.316 58.000 0.255 0.000 0.921 116 F CB 2.120 41.309 39.000 0.316 0.000 1.232 116 F HN 0.585 nan 8.300 nan 0.000 0.459 117 A N 1.905 124.970 122.820 0.409 0.000 2.414 117 A HA 0.739 5.058 4.320 -0.001 0.000 0.306 117 A C -2.381 175.411 177.584 0.347 0.000 1.054 117 A CA -0.629 51.605 52.037 0.327 0.000 0.724 117 A CB 1.275 20.392 19.000 0.194 0.000 1.267 117 A HN 0.671 nan 8.150 nan 0.000 0.418 118 Y N 1.250 121.626 120.300 0.126 0.000 2.376 118 Y HA 0.455 5.004 4.550 -0.002 0.000 0.340 118 Y C 0.400 176.296 175.900 -0.007 0.000 0.965 118 Y CA -0.850 57.253 58.100 0.006 0.000 1.078 118 Y CB 1.256 39.625 38.460 -0.153 0.000 1.193 118 Y HN 0.919 nan 8.280 nan 0.000 0.452 119 E N 3.395 123.357 120.200 -0.396 0.000 2.722 119 E HA -0.247 4.102 4.350 -0.001 0.000 0.265 119 E C 1.014 177.541 176.600 -0.122 0.000 1.081 119 E CA 1.293 57.487 56.400 -0.343 0.000 0.781 119 E CB -1.767 27.647 29.700 -0.476 0.000 1.372 119 E HN 1.367 nan 8.360 nan 0.000 0.423 120 G N -0.117 108.668 108.800 -0.026 0.000 2.148 120 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.254 120 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.254 120 G C 0.174 175.095 174.900 0.035 0.000 0.981 120 G CA 0.622 45.731 45.100 0.015 0.000 0.670 120 G HN 0.323 nan 8.290 nan 0.000 0.528 121 R N 0.132 120.668 120.500 0.060 0.000 2.740 121 R HA 0.409 4.748 4.340 -0.001 0.000 0.282 121 R C -0.977 175.420 176.300 0.162 0.000 0.969 121 R CA -1.121 55.031 56.100 0.087 0.000 0.918 121 R CB 1.207 31.546 30.300 0.064 0.000 1.175 121 R HN 0.097 nan 8.270 nan 0.000 0.464 122 D N 1.638 122.128 120.400 0.150 0.000 2.533 122 D HA -0.103 4.536 4.640 -0.001 0.000 0.236 122 D C -0.001 176.455 176.300 0.261 0.000 1.137 122 D CA 0.898 55.010 54.000 0.187 0.000 0.867 122 D CB 0.637 41.516 40.800 0.131 0.000 1.170 122 D HN 0.507 nan 8.370 nan 0.000 0.474 123 Y N 3.026 123.432 120.300 0.177 0.000 2.624 123 Y HA 0.355 4.904 4.550 -0.001 0.000 0.260 123 Y C 0.275 176.237 175.900 0.103 0.000 1.090 123 Y CA 0.118 58.313 58.100 0.158 0.000 1.347 123 Y CB 0.634 39.203 38.460 0.182 0.000 1.349 123 Y HN 0.410 nan 8.280 nan 0.000 0.502 124 I N 0.657 121.333 120.570 0.176 0.000 2.802 124 I HA 0.668 4.837 4.170 -0.001 0.000 0.298 124 I C -1.837 174.526 176.117 0.410 0.000 1.176 124 I CA -1.043 60.326 61.300 0.115 0.000 1.025 124 I CB 2.104 39.999 38.000 -0.174 0.000 1.243 124 I HN 0.162 nan 8.210 nan 0.000 0.424 125 A N 6.385 129.468 122.820 0.438 0.000 2.427 125 A HA 0.600 4.919 4.320 -0.001 0.000 0.298 125 A C -1.572 176.268 177.584 0.428 0.000 1.036 125 A CA -0.515 51.779 52.037 0.428 0.000 0.701 125 A CB 1.474 20.622 19.000 0.245 0.000 1.250 125 A HN 0.642 nan 8.150 nan 0.000 0.412 126 L N 2.569 123.951 121.223 0.266 0.000 2.462 126 L HA 0.190 4.529 4.340 -0.001 0.000 0.272 126 L C 0.174 176.960 176.870 -0.140 0.000 1.166 126 L CA 0.166 54.844 54.840 -0.271 0.000 0.880 126 L CB -0.231 41.581 42.059 -0.412 0.000 1.142 126 L HN 0.706 nan 8.230 nan 0.000 0.473 127 N N 3.357 121.949 118.700 -0.180 0.000 2.371 127 N HA -0.054 4.685 4.740 -0.001 0.000 0.243 127 N C 0.849 176.274 175.510 -0.141 0.000 1.287 127 N CA 0.012 52.996 53.050 -0.110 0.000 0.911 127 N CB 0.398 38.833 38.487 -0.088 0.000 1.142 127 N HN 0.704 nan 8.380 nan 0.000 0.451 128 E N 0.259 120.388 120.200 -0.117 0.000 2.209 128 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 128 E C 0.403 176.931 176.600 -0.121 0.000 0.993 128 E CA 1.304 57.619 56.400 -0.141 0.000 0.819 128 E CB 0.078 29.709 29.700 -0.115 0.000 0.745 128 E HN 0.578 nan 8.360 nan 0.000 0.477 129 D N 0.116 120.454 120.400 -0.102 0.000 2.310 129 D HA -0.200 4.439 4.640 -0.001 0.000 0.212 129 D C 1.121 177.361 176.300 -0.101 0.000 0.965 129 D CA 0.639 54.587 54.000 -0.087 0.000 0.879 129 D CB -0.365 40.393 40.800 -0.069 0.000 0.921 129 D HN 0.389 nan 8.370 nan 0.000 0.510 130 L N -1.787 119.350 121.223 -0.143 0.000 4.040 130 L HA -0.292 4.047 4.340 -0.001 0.000 0.410 130 L C 1.018 177.791 176.870 -0.161 0.000 1.187 130 L CA 0.859 55.606 54.840 -0.155 0.000 0.956 130 L CB -1.691 40.316 42.059 -0.086 0.000 2.022 130 L HN 0.190 nan 8.230 nan 0.000 0.897 131 K N -1.071 119.218 120.400 -0.186 0.000 2.504 131 K HA 0.174 4.493 4.320 -0.001 0.000 0.203 131 K C 0.829 177.316 176.600 -0.189 0.000 1.350 131 K CA 0.982 57.189 56.287 -0.134 0.000 0.953 131 K CB 1.102 33.567 32.500 -0.059 0.000 1.243 131 K HN 0.465 nan 8.250 nan 0.000 0.534 132 T N -1.764 112.640 114.554 -0.250 0.000 2.930 132 T HA 0.550 4.899 4.350 -0.001 0.000 0.290 132 T C -1.160 173.354 174.700 -0.311 0.000 1.052 132 T CA -0.822 61.172 62.100 -0.177 0.000 1.017 132 T CB 1.271 70.123 68.868 -0.027 0.000 1.137 132 T HN 0.073 nan 8.240 nan 0.000 0.511 133 W N 0.436 121.788 121.300 0.087 0.000 2.666 133 W HA 0.556 5.215 4.660 -0.001 0.000 0.334 133 W C -0.210 176.331 176.519 0.036 0.000 1.051 133 W CA -0.723 56.675 57.345 0.087 0.000 1.224 133 W CB 1.890 31.415 29.460 0.108 0.000 1.405 133 W HN 0.600 nan 8.180 nan 0.000 0.513 134 T N 2.724 117.439 114.554 0.269 0.000 2.799 134 T HA 0.672 5.021 4.350 -0.001 0.000 0.286 134 T C -0.442 174.322 174.700 0.107 0.000 0.973 134 T CA -0.386 61.803 62.100 0.148 0.000 1.035 134 T CB 0.896 69.828 68.868 0.107 0.000 0.932 134 T HN 0.499 nan 8.240 nan 0.000 0.469 135 A N 1.820 124.649 122.820 0.014 0.000 2.476 135 A HA 0.736 5.055 4.320 -0.001 0.000 0.280 135 A C 0.829 178.356 177.584 -0.095 0.000 1.081 135 A CA -0.466 51.508 52.037 -0.105 0.000 0.753 135 A CB 0.724 19.592 19.000 -0.220 0.000 1.248 135 A HN 0.868 nan 8.150 nan 0.000 0.424 136 A N 1.898 124.677 122.820 -0.068 0.000 1.840 136 A HA 0.172 4.491 4.320 -0.001 0.000 0.214 136 A C 0.751 178.306 177.584 -0.047 0.000 1.198 136 A CA 1.203 53.221 52.037 -0.031 0.000 0.608 136 A CB -0.474 18.534 19.000 0.012 0.000 0.839 136 A HN 0.686 nan 8.150 nan 0.000 0.443 137 D N -0.241 120.128 120.400 -0.051 0.000 2.400 137 D HA 0.163 4.802 4.640 -0.001 0.000 0.238 137 D C 1.396 177.635 176.300 -0.101 0.000 1.157 137 D CA -0.064 53.927 54.000 -0.016 0.000 0.889 137 D CB 0.290 41.159 40.800 0.115 0.000 1.199 137 D HN 0.058 nan 8.370 nan 0.000 0.436 138 M N 1.151 120.703 119.600 -0.080 0.000 2.108 138 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 138 M C 1.986 178.154 176.300 -0.220 0.000 1.066 138 M CA 1.356 56.579 55.300 -0.129 0.000 1.107 138 M CB -1.518 31.026 32.600 -0.094 0.000 1.356 138 M HN 0.511 nan 8.290 nan 0.000 0.406 139 A N 0.043 122.699 122.820 -0.274 0.000 1.933 139 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 139 A C 2.356 179.685 177.584 -0.424 0.000 1.175 139 A CA 1.836 53.620 52.037 -0.423 0.000 0.628 139 A CB -0.859 17.695 19.000 -0.743 0.000 0.814 139 A HN 0.496 nan 8.150 nan 0.000 0.444 140 A N -1.104 121.460 122.820 -0.427 0.000 2.172 140 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 140 A C 1.981 179.225 177.584 -0.567 0.000 1.154 140 A CA 1.331 52.900 52.037 -0.781 0.000 0.701 140 A CB -0.300 18.118 19.000 -0.969 0.000 0.789 140 A HN 0.510 nan 8.150 nan 0.000 0.465 141 Q N 0.045 119.604 119.800 -0.402 0.000 2.083 141 Q HA -0.070 4.269 4.340 -0.001 0.000 0.198 141 Q C 2.072 177.867 176.000 -0.342 0.000 0.969 141 Q CA 1.324 56.941 55.803 -0.311 0.000 0.838 141 Q CB -0.567 28.037 28.738 -0.222 0.000 0.900 141 Q HN 0.792 nan 8.270 nan 0.000 0.436 142 I N 0.801 121.125 120.570 -0.409 0.000 2.087 142 I HA -0.350 3.819 4.170 -0.001 0.000 0.240 142 I C 2.236 178.080 176.117 -0.455 0.000 1.054 142 I CA 1.783 62.821 61.300 -0.438 0.000 1.311 142 I CB -1.028 36.589 38.000 -0.638 0.000 1.024 142 I HN 0.144 nan 8.210 nan 0.000 0.402 143 T N 0.305 114.508 114.554 -0.585 0.000 2.665 143 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 143 T C 1.996 176.228 174.700 -0.779 0.000 1.035 143 T CA 1.954 63.617 62.100 -0.729 0.000 1.151 143 T CB -0.400 67.977 68.868 -0.819 0.000 0.862 143 T HN 0.338 nan 8.240 nan 0.000 0.438 144 R N 0.850 120.986 120.500 -0.606 0.000 2.091 144 R HA -0.052 4.287 4.340 -0.001 0.000 0.238 144 R C 2.596 178.767 176.300 -0.216 0.000 1.136 144 R CA 1.362 57.201 56.100 -0.435 0.000 0.959 144 R CB -0.087 30.060 30.300 -0.255 0.000 0.856 144 R HN 0.321 nan 8.270 nan 0.000 0.437 145 R N 0.289 120.682 120.500 -0.178 0.000 2.081 145 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 145 R C 2.420 178.698 176.300 -0.036 0.000 1.131 145 R CA 1.613 57.664 56.100 -0.081 0.000 0.960 145 R CB -0.219 30.025 30.300 -0.094 0.000 0.856 145 R HN 0.212 nan 8.270 nan 0.000 0.436 146 K N -0.393 119.964 120.400 -0.072 0.000 2.032 146 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 146 K C 1.755 178.480 176.600 0.208 0.000 1.048 146 K CA 1.410 57.725 56.287 0.046 0.000 0.927 146 K CB -0.064 32.462 32.500 0.043 0.000 0.712 146 K HN 0.231 nan 8.250 nan 0.000 0.441 147 W N 1.329 122.535 121.300 -0.157 0.000 2.584 147 W HA 0.018 4.677 4.660 -0.002 0.000 0.264 147 W C 1.741 178.277 176.519 0.028 0.000 1.264 147 W CA 0.239 57.497 57.345 -0.145 0.000 1.306 147 W CB -0.383 28.788 29.460 -0.481 0.000 1.110 147 W HN 0.207 nan 8.180 nan 0.000 0.606 148 E N -0.187 120.160 120.200 0.245 0.000 2.047 148 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 148 E C 1.953 178.655 176.600 0.171 0.000 0.987 148 E CA 1.277 57.826 56.400 0.248 0.000 0.799 148 E CB -0.110 29.701 29.700 0.186 0.000 0.752 148 E HN 0.063 nan 8.360 nan 0.000 0.449 149 Q N -0.025 119.848 119.800 0.122 0.000 2.167 149 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 149 Q C 2.102 178.151 176.000 0.082 0.000 0.970 149 Q CA 1.533 57.387 55.803 0.086 0.000 0.855 149 Q CB 0.035 28.807 28.738 0.057 0.000 0.911 149 Q HN 0.232 nan 8.270 nan 0.000 0.438 150 S N -1.699 114.059 115.700 0.097 0.000 2.527 150 S HA 0.152 4.621 4.470 -0.001 0.000 0.222 150 S C 1.291 175.919 174.600 0.047 0.000 0.985 150 S CA 0.334 58.564 58.200 0.051 0.000 0.921 150 S CB 0.017 63.227 63.200 0.017 0.000 0.772 150 S HN 0.432 nan 8.310 nan 0.000 0.529 151 G N 1.001 109.866 108.800 0.108 0.000 2.298 151 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.287 151 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.287 151 G C 0.775 175.755 174.900 0.134 0.000 1.075 151 G CA 0.205 45.384 45.100 0.131 0.000 0.960 151 G HN 1.096 nan 8.290 nan 0.000 0.502 152 A N -0.260 122.668 122.820 0.181 0.000 1.929 152 A HA 0.407 4.726 4.320 -0.001 0.000 0.216 152 A C 2.810 180.661 177.584 0.444 0.000 1.176 152 A CA 2.219 54.326 52.037 0.117 0.000 0.628 152 A CB -0.634 18.298 19.000 -0.113 0.000 0.816 152 A HN 1.898 nan 8.150 nan 0.000 0.444 153 A N 0.059 123.261 122.820 0.638 0.000 1.908 153 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 153 A C 1.866 179.589 177.584 0.231 0.000 1.181 153 A CA 1.971 54.252 52.037 0.406 0.000 0.627 153 A CB -0.520 18.550 19.000 0.117 0.000 0.818 153 A HN 0.535 nan 8.150 nan 0.000 0.445 154 E N -1.210 119.098 120.200 0.180 0.000 2.077 154 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 154 E C 1.822 178.485 176.600 0.106 0.000 0.989 154 E CA 1.499 57.966 56.400 0.111 0.000 0.800 154 E CB -0.441 29.311 29.700 0.086 0.000 0.746 154 E HN 0.906 nan 8.360 nan 0.000 0.452 155 H N -1.046 118.013 119.070 -0.018 0.000 2.319 155 H HA -0.195 4.360 4.556 -0.001 0.000 0.299 155 H C 1.418 176.683 175.328 -0.105 0.000 1.092 155 H CA 1.869 57.836 56.048 -0.136 0.000 1.302 155 H CB -0.075 29.494 29.762 -0.321 0.000 1.373 155 H HN 0.201 nan 8.280 nan 0.000 0.497 156 Y N 0.496 120.954 120.300 0.262 0.000 2.337 156 Y HA -0.032 4.517 4.550 -0.002 0.000 0.293 156 Y C 2.688 178.677 175.900 0.149 0.000 1.123 156 Y CA 1.115 59.355 58.100 0.233 0.000 1.201 156 Y CB -0.241 38.387 38.460 0.279 0.000 1.011 156 Y HN 0.177 nan 8.280 nan 0.000 0.545 157 K N 0.561 121.092 120.400 0.219 0.000 2.044 157 K HA -0.251 4.068 4.320 -0.001 0.000 0.210 157 K C 2.287 178.921 176.600 0.056 0.000 1.049 157 K CA 1.407 57.753 56.287 0.097 0.000 0.927 157 K CB -0.320 32.209 32.500 0.049 0.000 0.713 157 K HN 0.279 nan 8.250 nan 0.000 0.443 158 A N 0.358 123.198 122.820 0.033 0.000 1.908 158 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 158 A C 2.082 179.670 177.584 0.007 0.000 1.181 158 A CA 1.669 53.701 52.037 -0.008 0.000 0.627 158 A CB -0.934 18.033 19.000 -0.054 0.000 0.818 158 A HN 0.634 nan 8.150 nan 0.000 0.445 159 Y N 0.414 120.674 120.300 -0.067 0.000 2.200 159 Y HA -0.102 4.447 4.550 -0.001 0.000 0.290 159 Y C 1.878 177.803 175.900 0.042 0.000 1.137 159 Y CA 1.789 59.875 58.100 -0.023 0.000 1.163 159 Y CB -0.310 38.138 38.460 -0.020 0.000 0.988 159 Y HN 0.194 nan 8.280 nan 0.000 0.518 160 L N -0.016 121.148 121.223 -0.099 0.000 2.056 160 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 160 L C 2.325 179.096 176.870 -0.165 0.000 1.078 160 L CA 1.726 56.466 54.840 -0.166 0.000 0.749 160 L CB -0.461 41.632 42.059 0.055 0.000 0.901 160 L HN 0.238 nan 8.230 nan 0.000 0.433 161 E N -0.463 119.678 120.200 -0.098 0.000 2.216 161 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 161 E C 1.793 178.331 176.600 -0.103 0.000 0.988 161 E CA 0.675 57.025 56.400 -0.082 0.000 0.834 161 E CB 0.094 29.768 29.700 -0.044 0.000 0.772 161 E HN 0.519 nan 8.360 nan 0.000 0.479 162 G N 0.614 109.344 108.800 -0.117 0.000 2.606 162 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.213 162 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.213 162 G C 1.060 175.883 174.900 -0.128 0.000 2.020 162 G CA -0.124 44.916 45.100 -0.100 0.000 0.814 162 G HN 0.026 nan 8.290 nan 0.000 0.685 163 E N -0.601 119.548 120.200 -0.085 0.000 2.114 163 E HA -0.246 4.103 4.350 -0.001 0.000 0.199 163 E C 2.484 179.087 176.600 0.005 0.000 1.008 163 E CA 1.370 57.805 56.400 0.058 0.000 0.810 163 E CB -0.295 29.537 29.700 0.221 0.000 0.739 163 E HN 0.341 nan 8.360 nan 0.000 0.456 164 c N 0.056 118.402 118.600 -0.424 0.000 2.413 164 c HA -0.140 4.429 4.570 -0.001 0.000 0.277 164 c C 2.703 176.718 174.090 -0.125 0.000 1.228 164 c CA 1.008 57.149 56.329 -0.314 0.000 1.731 164 c CB -0.812 41.392 42.510 -0.510 0.000 2.042 164 c HN 0.234 nan 8.230 nan 0.000 0.468 165 V N 0.372 120.157 119.914 -0.215 0.000 2.307 165 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 165 V C 2.414 178.229 176.094 -0.464 0.000 1.045 165 V CA 2.345 64.442 62.300 -0.339 0.000 1.024 165 V CB -0.899 30.735 31.823 -0.315 0.000 0.651 165 V HN 0.503 nan 8.190 nan 0.000 0.449 166 E N -0.512 119.511 120.200 -0.295 0.000 2.033 166 E HA -0.262 4.087 4.350 -0.001 0.000 0.199 166 E C 1.884 178.291 176.600 -0.322 0.000 1.011 166 E CA 2.329 58.559 56.400 -0.284 0.000 0.815 166 E CB -0.355 29.180 29.700 -0.275 0.000 0.755 166 E HN 0.696 nan 8.360 nan 0.000 0.451 167 W N -0.139 121.028 121.300 -0.222 0.000 2.381 167 W HA -0.099 4.561 4.660 -0.001 0.000 0.301 167 W C 2.099 178.326 176.519 -0.485 0.000 1.205 167 W CA 0.390 57.515 57.345 -0.367 0.000 1.285 167 W CB -0.478 28.863 29.460 -0.199 0.000 1.133 167 W HN 0.162 nan 8.180 nan 0.000 0.521 168 L N -0.005 121.224 121.223 0.009 0.000 2.012 168 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 168 L C 2.194 178.986 176.870 -0.130 0.000 1.073 168 L CA 2.166 57.005 54.840 -0.002 0.000 0.748 168 L CB -1.369 40.659 42.059 -0.052 0.000 0.891 168 L HN 0.143 nan 8.230 nan 0.000 0.431 169 H N -1.120 117.818 119.070 -0.220 0.000 2.319 169 H HA -0.207 4.349 4.556 -0.001 0.000 0.297 169 H C 2.396 177.643 175.328 -0.135 0.000 1.097 169 H CA 1.349 57.281 56.048 -0.194 0.000 1.285 169 H CB 0.006 29.766 29.762 -0.004 0.000 1.368 169 H HN 0.306 nan 8.280 nan 0.000 0.495 170 R N 0.486 120.934 120.500 -0.086 0.000 2.080 170 R HA -0.199 4.141 4.340 -0.001 0.000 0.236 170 R C 1.893 178.178 176.300 -0.025 0.000 1.137 170 R CA 1.865 57.881 56.100 -0.141 0.000 0.943 170 R CB -0.301 29.782 30.300 -0.362 0.000 0.846 170 R HN 0.336 nan 8.270 nan 0.000 0.431 171 Y N 0.893 121.247 120.300 0.090 0.000 2.224 171 Y HA -0.163 4.387 4.550 -0.001 0.000 0.289 171 Y C 2.221 177.945 175.900 -0.294 0.000 1.146 171 Y CA 0.909 59.033 58.100 0.042 0.000 1.182 171 Y CB -0.584 37.920 38.460 0.074 0.000 0.983 171 Y HN 0.077 nan 8.280 nan 0.000 0.524 172 L N -0.370 120.750 121.223 -0.172 0.000 2.141 172 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 172 L C 2.217 179.012 176.870 -0.124 0.000 1.094 172 L CA 1.402 56.046 54.840 -0.326 0.000 0.763 172 L CB -0.432 41.227 42.059 -0.666 0.000 0.908 172 L HN 0.144 nan 8.230 nan 0.000 0.437 173 K N -0.225 120.179 120.400 0.007 0.000 2.103 173 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 173 K C 1.801 178.410 176.600 0.015 0.000 1.052 173 K CA 1.042 57.362 56.287 0.054 0.000 0.945 173 K CB -0.057 32.488 32.500 0.074 0.000 0.722 173 K HN 0.229 nan 8.250 nan 0.000 0.443 174 N N 0.263 118.982 118.700 0.033 0.000 2.331 174 N HA -0.054 4.685 4.740 -0.001 0.000 0.180 174 N C 0.650 176.173 175.510 0.022 0.000 1.019 174 N CA 0.831 53.950 53.050 0.114 0.000 0.881 174 N CB -0.008 38.677 38.487 0.331 0.000 0.972 174 N HN 0.120 nan 8.380 nan 0.000 0.435 175 G N 0.719 109.331 108.800 -0.313 0.000 2.607 175 G HA2 0.366 4.325 3.960 -0.001 0.000 0.332 175 G HA3 0.366 4.325 3.960 -0.001 0.000 0.332 175 G C -0.345 174.378 174.900 -0.296 0.000 1.046 175 G CA -0.424 44.334 45.100 -0.570 0.000 1.099 175 G HN 0.011 nan 8.290 nan 0.000 0.451 180 L N -0.140 121.117 121.223 0.056 0.000 2.481 180 L HA 0.303 4.643 4.340 -0.001 0.000 0.253 180 L C 0.871 177.803 176.870 0.103 0.000 1.071 180 L CA 0.573 55.462 54.840 0.082 0.000 1.189 180 L CB 0.427 42.520 42.059 0.057 0.000 2.356 180 L HN 0.437 nan 8.230 nan 0.000 0.545 181 R N 0.590 121.152 120.500 0.103 0.000 2.643 181 R HA 0.478 4.817 4.340 -0.001 0.000 0.270 181 R C -0.142 176.301 176.300 0.237 0.000 1.061 181 R CA 0.516 56.697 56.100 0.135 0.000 1.107 181 R CB -0.253 30.103 30.300 0.094 0.000 0.999 181 R HN 0.262 nan 8.270 nan 0.000 0.460 182 T N -1.127 113.563 114.554 0.227 0.000 2.856 182 T HA 0.355 4.704 4.350 -0.001 0.000 0.283 182 T C -0.866 174.004 174.700 0.283 0.000 1.008 182 T CA -1.119 61.167 62.100 0.310 0.000 0.997 182 T CB 1.664 70.671 68.868 0.233 0.000 0.992 182 T HN 0.527 nan 8.240 nan 0.000 0.454 183 D N 2.154 122.764 120.400 0.349 0.000 2.344 183 D HA 0.467 5.106 4.640 -0.001 0.000 0.239 183 D C -0.220 176.203 176.300 0.205 0.000 1.064 183 D CA -0.278 53.870 54.000 0.246 0.000 0.829 183 D CB 1.817 42.754 40.800 0.227 0.000 1.129 183 D HN 0.555 nan 8.370 nan 0.000 0.506 184 S N 3.058 118.841 115.700 0.138 0.000 2.564 184 S HA 0.319 4.788 4.470 -0.001 0.000 0.278 184 S C -2.120 172.496 174.600 0.026 0.000 1.333 184 S CA -0.954 57.282 58.200 0.060 0.000 1.048 184 S CB 0.711 63.960 63.200 0.082 0.000 0.900 184 S HN 0.361 nan 8.310 nan 0.000 0.505 185 P HA 0.187 nan 4.420 nan 0.000 0.271 185 P C -1.143 176.204 177.300 0.078 0.000 1.218 185 P CA -0.395 62.731 63.100 0.044 0.000 0.780 185 P CB 0.475 32.057 31.700 -0.196 0.000 0.901 186 K N 1.456 121.948 120.400 0.153 0.000 2.425 186 K HA 0.632 4.951 4.320 -0.001 0.000 0.259 186 K C -0.370 176.352 176.600 0.204 0.000 0.978 186 K CA -0.674 55.701 56.287 0.145 0.000 0.883 186 K CB 2.127 34.710 32.500 0.139 0.000 1.110 186 K HN 0.472 nan 8.250 nan 0.000 0.436 187 A N 3.596 126.512 122.820 0.161 0.000 2.312 187 A HA 0.598 4.917 4.320 -0.001 0.000 0.328 187 A C -0.630 177.109 177.584 0.258 0.000 1.158 187 A CA -0.545 51.594 52.037 0.170 0.000 0.821 187 A CB 0.607 19.638 19.000 0.052 0.000 1.170 187 A HN 0.927 nan 8.150 nan 0.000 0.490 188 H N -0.797 118.401 119.070 0.213 0.000 3.064 188 H HA 0.584 5.139 4.556 -0.002 0.000 0.352 188 H C -2.120 173.414 175.328 0.343 0.000 1.260 188 H CA -0.804 55.384 56.048 0.233 0.000 1.160 188 H CB 0.598 30.471 29.762 0.186 0.000 1.879 188 H HN 0.404 nan 8.280 nan 0.000 0.544 189 V N 2.367 122.529 119.914 0.414 0.000 2.472 189 V HA 0.382 4.501 4.120 -0.001 0.000 0.290 189 V C 0.639 176.975 176.094 0.403 0.000 1.037 189 V CA -0.298 62.253 62.300 0.417 0.000 0.908 189 V CB 1.368 33.507 31.823 0.526 0.000 0.985 189 V HN 0.964 nan 8.190 nan 0.000 0.454 190 T N 0.660 115.293 114.554 0.133 0.000 2.888 190 T HA 0.565 4.914 4.350 -0.001 0.000 0.284 190 T C -0.666 173.515 174.700 -0.864 0.000 1.017 190 T CA -0.637 61.316 62.100 -0.244 0.000 1.022 190 T CB 1.256 70.088 68.868 -0.061 0.000 1.013 190 T HN 0.719 nan 8.240 nan 0.000 0.465 191 H N 0.865 119.145 119.070 -1.317 0.000 2.517 191 H HA 0.480 5.036 4.556 -0.001 0.000 0.317 191 H C -0.699 174.097 175.328 -0.886 0.000 1.080 191 H CA -0.334 54.980 56.048 -1.224 0.000 1.301 191 H CB 0.472 29.413 29.762 -1.369 0.000 1.425 191 H HN 0.795 nan 8.280 nan 0.000 0.471 192 H N 4.768 123.568 119.070 -0.450 0.000 2.600 192 H HA 0.272 4.828 4.556 -0.001 0.000 0.357 192 H C -2.410 172.794 175.328 -0.207 0.000 1.106 192 H CA -2.299 53.611 56.048 -0.230 0.000 1.193 192 H CB 1.561 31.188 29.762 -0.226 0.000 1.594 192 H HN 0.599 nan 8.280 nan 0.000 0.526 193 P HA 0.127 nan 4.420 nan 0.000 0.269 193 P C -0.434 176.846 177.300 -0.032 0.000 1.215 193 P CA -0.265 62.845 63.100 0.017 0.000 0.780 193 P CB 0.849 32.569 31.700 0.034 0.000 0.898 194 R N 0.934 121.407 120.500 -0.045 0.000 2.781 194 R HA 0.520 4.859 4.340 -0.001 0.000 0.269 194 R C -0.844 175.433 176.300 -0.040 0.000 1.025 194 R CA -0.782 55.282 56.100 -0.060 0.000 0.914 194 R CB 0.795 31.036 30.300 -0.098 0.000 1.236 194 R HN 0.312 nan 8.270 nan 0.000 0.465 195 S N 1.710 117.387 115.700 -0.038 0.000 2.702 195 S HA -0.011 4.458 4.470 -0.001 0.000 0.314 195 S C -0.315 174.272 174.600 -0.023 0.000 1.244 195 S CA 0.144 58.329 58.200 -0.026 0.000 1.058 195 S CB -0.042 63.143 63.200 -0.025 0.000 0.783 195 S HN 0.484 nan 8.310 nan 0.000 0.503 196 K N 3.710 124.102 120.400 -0.012 0.000 2.530 196 K HA 0.160 4.479 4.320 -0.001 0.000 0.280 196 K C 0.696 177.291 176.600 -0.008 0.000 1.004 196 K CA 0.972 57.255 56.287 -0.006 0.000 1.071 196 K CB 0.173 32.673 32.500 -0.001 0.000 0.876 196 K HN 0.660 nan 8.250 nan 0.000 0.487 197 G N 4.171 112.967 108.800 -0.006 0.000 4.649 197 G HA2 0.175 4.135 3.960 -0.001 0.000 0.312 197 G HA3 0.175 4.135 3.960 -0.001 0.000 0.312 197 G C -0.767 174.128 174.900 -0.010 0.000 1.403 197 G CA -0.418 44.682 45.100 -0.001 0.000 1.248 197 G HN 0.619 nan 8.290 nan 0.000 0.581 198 E N -0.250 119.933 120.200 -0.028 0.000 2.263 198 E HA 0.623 4.973 4.350 -0.001 0.000 0.264 198 E C -0.572 175.979 176.600 -0.083 0.000 0.923 198 E CA -0.980 55.383 56.400 -0.062 0.000 0.802 198 E CB 2.948 32.601 29.700 -0.077 0.000 1.228 198 E HN 0.212 nan 8.360 nan 0.000 0.417 199 V N -1.744 118.078 119.914 -0.153 0.000 2.962 199 V HA 0.603 4.722 4.120 -0.001 0.000 0.313 199 V C -0.444 175.435 176.094 -0.359 0.000 1.099 199 V CA -0.740 61.411 62.300 -0.249 0.000 0.971 199 V CB 1.926 33.558 31.823 -0.318 0.000 1.028 199 V HN 0.588 nan 8.190 nan 0.000 0.430 200 T N 4.679 119.006 114.554 -0.379 0.000 2.743 200 T HA 0.621 4.970 4.350 -0.001 0.000 0.292 200 T C -0.281 174.120 174.700 -0.498 0.000 0.972 200 T CA -0.083 61.802 62.100 -0.359 0.000 0.967 200 T CB 0.512 69.264 68.868 -0.195 0.000 0.926 200 T HN 0.601 nan 8.240 nan 0.000 0.459 201 L N 4.088 124.976 121.223 -0.559 0.000 2.264 201 L HA 0.588 4.928 4.340 -0.001 0.000 0.289 201 L C 0.435 177.144 176.870 -0.269 0.000 1.044 201 L CA -0.678 53.849 54.840 -0.523 0.000 0.807 201 L CB 0.962 42.619 42.059 -0.669 0.000 1.192 201 L HN 0.432 nan 8.230 nan 0.000 0.425 202 R N 3.222 123.695 120.500 -0.045 0.000 2.409 202 R HA 0.386 4.725 4.340 -0.001 0.000 0.313 202 R C -1.212 175.213 176.300 0.209 0.000 0.953 202 R CA -0.397 55.736 56.100 0.055 0.000 0.849 202 R CB 1.370 31.581 30.300 -0.147 0.000 1.171 202 R HN 0.698 nan 8.270 nan 0.000 0.458 203 c N 6.723 125.529 118.600 0.344 0.000 2.325 203 c HA 0.541 5.110 4.570 -0.001 0.000 0.347 203 c C -0.885 173.220 174.090 0.025 0.000 1.263 203 c CA -0.567 55.870 56.329 0.180 0.000 1.806 203 c CB -0.785 41.666 42.510 -0.100 0.000 2.405 203 c HN 0.890 nan 8.230 nan 0.000 0.537 204 W N 4.450 125.702 121.300 -0.080 0.000 2.520 204 W HA 0.614 5.273 4.660 -0.002 0.000 0.323 204 W C 0.033 176.558 176.519 0.008 0.000 1.062 204 W CA -0.374 56.951 57.345 -0.034 0.000 1.215 204 W CB 1.365 30.649 29.460 -0.293 0.000 1.340 204 W HN 0.918 nan 8.180 nan 0.000 0.516 205 A N 4.329 127.366 122.820 0.361 0.000 2.331 205 A HA 0.936 5.255 4.320 -0.001 0.000 0.320 205 A C -1.296 176.640 177.584 0.587 0.000 1.138 205 A CA -0.563 51.677 52.037 0.338 0.000 0.790 205 A CB 0.686 19.738 19.000 0.087 0.000 1.206 205 A HN 0.702 nan 8.150 nan 0.000 0.470 206 L N 0.895 122.423 121.223 0.509 0.000 2.359 206 L HA 0.750 5.090 4.340 -0.001 0.000 0.256 206 L C 1.203 178.266 176.870 0.323 0.000 1.026 206 L CA -0.290 54.790 54.840 0.399 0.000 0.828 206 L CB 2.014 44.255 42.059 0.302 0.000 1.406 206 L HN 1.266 nan 8.230 nan 0.000 0.413 207 G N 0.850 109.727 108.800 0.129 0.000 2.155 207 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 207 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 207 G C -0.171 174.803 174.900 0.123 0.000 0.983 207 G CA 0.734 45.887 45.100 0.089 0.000 0.676 207 G HN 0.564 nan 8.290 nan 0.000 0.528 208 F N -1.131 118.877 119.950 0.097 0.000 2.399 208 F HA 0.841 5.367 4.527 -0.001 0.000 0.328 208 F C -0.195 175.777 175.800 0.286 0.000 1.084 208 F CA -2.387 55.633 58.000 0.034 0.000 1.053 208 F CB 1.087 39.912 39.000 -0.291 0.000 1.209 208 F HN 0.152 nan 8.300 nan 0.000 0.502 209 Y N 2.736 123.238 120.300 0.337 0.000 2.479 209 Y HA 0.538 5.087 4.550 -0.002 0.000 0.338 209 Y C -2.963 173.196 175.900 0.432 0.000 1.055 209 Y CA -2.651 55.676 58.100 0.378 0.000 1.023 209 Y CB 2.380 40.996 38.460 0.261 0.000 1.287 209 Y HN 0.450 nan 8.280 nan 0.000 0.447 210 P HA 0.216 nan 4.420 nan 0.000 0.274 210 P C -0.073 177.131 177.300 -0.160 0.000 1.260 210 P CA 0.523 63.123 63.100 -0.833 0.000 0.793 210 P CB 0.744 32.037 31.700 -0.678 0.000 1.048 211 A N -0.360 122.153 122.820 -0.512 0.000 2.024 211 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 211 A C 0.270 177.834 177.584 -0.033 0.000 1.164 211 A CA 1.345 53.050 52.037 -0.554 0.000 0.643 211 A CB -1.606 16.689 19.000 -1.176 0.000 0.806 211 A HN 0.583 nan 8.150 nan 0.000 0.451 212 D N -0.893 119.453 120.400 -0.090 0.000 2.417 212 D HA 0.510 5.149 4.640 -0.001 0.000 0.250 212 D C -0.359 175.934 176.300 -0.011 0.000 1.166 212 D CA 0.778 54.732 54.000 -0.077 0.000 0.881 212 D CB 0.937 41.648 40.800 -0.147 0.000 1.164 212 D HN 0.364 nan 8.370 nan 0.000 0.467 213 I N 0.691 121.238 120.570 -0.038 0.000 2.842 213 I HA 0.250 4.419 4.170 -0.001 0.000 0.296 213 I C -1.462 174.616 176.117 -0.066 0.000 1.538 213 I CA -0.300 60.956 61.300 -0.074 0.000 0.994 213 I CB 2.077 39.871 38.000 -0.342 0.000 1.372 213 I HN 0.266 nan 8.210 nan 0.000 0.478 214 T N 6.163 120.704 114.554 -0.023 0.000 2.886 214 T HA 0.668 5.017 4.350 -0.001 0.000 0.292 214 T C -1.243 173.487 174.700 0.050 0.000 1.012 214 T CA -0.479 61.623 62.100 0.004 0.000 0.982 214 T CB 1.741 70.596 68.868 -0.022 0.000 1.018 214 T HN 0.204 nan 8.240 nan 0.000 0.451 215 L N 3.271 124.494 121.223 0.001 0.000 2.362 215 L HA 0.763 5.103 4.340 -0.001 0.000 0.275 215 L C 0.398 177.262 176.870 -0.011 0.000 0.998 215 L CA -0.333 54.488 54.840 -0.033 0.000 0.820 215 L CB 1.879 43.891 42.059 -0.078 0.000 1.270 215 L HN 0.943 nan 8.230 nan 0.000 0.415 216 T N -1.628 112.905 114.554 -0.035 0.000 2.893 216 T HA 0.637 4.986 4.350 -0.001 0.000 0.293 216 T C -1.152 173.490 174.700 -0.097 0.000 1.027 216 T CA -0.684 61.425 62.100 0.015 0.000 0.988 216 T CB 0.983 69.920 68.868 0.115 0.000 1.043 216 T HN 0.339 nan 8.240 nan 0.000 0.461 217 W N 1.125 122.486 121.300 0.102 0.000 2.551 217 W HA 0.622 5.281 4.660 -0.002 0.000 0.330 217 W C 0.176 176.770 176.519 0.125 0.000 1.063 217 W CA -0.603 56.816 57.345 0.124 0.000 1.222 217 W CB 1.988 31.528 29.460 0.132 0.000 1.349 217 W HN 0.651 nan 8.180 nan 0.000 0.536 218 Q N 2.471 122.529 119.800 0.431 0.000 2.375 218 Q HA 0.645 4.984 4.340 -0.001 0.000 0.271 218 Q C -1.701 174.390 176.000 0.152 0.000 1.074 218 Q CA -1.343 54.605 55.803 0.241 0.000 0.808 218 Q CB 2.938 31.763 28.738 0.145 0.000 1.327 218 Q HN 0.387 nan 8.270 nan 0.000 0.441 219 L N 3.139 124.369 121.223 0.012 0.000 2.441 219 L HA 0.464 4.803 4.340 -0.001 0.000 0.270 219 L C -0.865 175.943 176.870 -0.102 0.000 0.973 219 L CA 0.132 54.850 54.840 -0.204 0.000 0.842 219 L CB 1.249 43.045 42.059 -0.439 0.000 1.239 219 L HN 0.717 nan 8.230 nan 0.000 0.406 220 N N 3.642 122.287 118.700 -0.091 0.000 2.984 220 N HA -0.162 4.577 4.740 -0.001 0.000 0.227 220 N C 0.793 176.293 175.510 -0.017 0.000 0.903 220 N CA 1.464 54.484 53.050 -0.050 0.000 0.995 220 N CB -1.344 37.113 38.487 -0.049 0.000 1.065 220 N HN 1.298 nan 8.380 nan 0.000 0.585 221 G N -0.677 108.122 108.800 -0.002 0.000 2.231 221 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.206 221 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.206 221 G C -0.435 174.480 174.900 0.026 0.000 0.996 221 G CA 0.185 45.294 45.100 0.015 0.000 0.645 221 G HN 0.392 nan 8.290 nan 0.000 0.498 222 E N 1.157 121.372 120.200 0.025 0.000 2.197 222 E HA 0.369 4.718 4.350 -0.001 0.000 0.281 222 E C -0.395 176.245 176.600 0.066 0.000 0.995 222 E CA -0.513 55.910 56.400 0.037 0.000 0.808 222 E CB 1.327 31.045 29.700 0.029 0.000 1.093 222 E HN 0.469 nan 8.360 nan 0.000 0.394 223 E N 2.278 122.519 120.200 0.068 0.000 2.223 223 E HA 0.079 4.428 4.350 -0.001 0.000 0.282 223 E C -0.460 176.200 176.600 0.100 0.000 1.046 223 E CA -0.417 56.039 56.400 0.094 0.000 0.857 223 E CB 0.688 30.428 29.700 0.067 0.000 1.055 223 E HN 0.086 nan 8.360 nan 0.000 0.409 224 L N 4.357 125.669 121.223 0.149 0.000 2.719 224 L HA 0.079 4.418 4.340 -0.001 0.000 0.236 224 L C 1.257 178.202 176.870 0.125 0.000 1.285 224 L CA 0.537 55.462 54.840 0.142 0.000 1.222 224 L CB -0.566 41.608 42.059 0.191 0.000 1.493 224 L HN 0.536 nan 8.230 nan 0.000 0.415 225 T N -1.444 113.162 114.554 0.087 0.000 2.746 225 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 225 T C 1.797 176.528 174.700 0.053 0.000 1.039 225 T CA 1.088 63.227 62.100 0.065 0.000 1.142 225 T CB 0.101 68.991 68.868 0.037 0.000 0.866 225 T HN 0.422 nan 8.240 nan 0.000 0.444 226 Q N 1.711 121.539 119.800 0.046 0.000 1.978 226 Q HA -0.186 4.153 4.340 -0.001 0.000 0.211 226 Q C 2.064 178.082 176.000 0.030 0.000 1.013 226 Q CA 1.985 57.808 55.803 0.033 0.000 0.869 226 Q CB -0.602 28.155 28.738 0.032 0.000 0.953 226 Q HN 0.761 nan 8.270 nan 0.000 0.415 227 D N -0.896 119.524 120.400 0.033 0.000 2.349 227 D HA 0.015 4.654 4.640 -0.001 0.000 0.214 227 D C 0.978 177.291 176.300 0.022 0.000 1.063 227 D CA -0.153 53.858 54.000 0.019 0.000 0.847 227 D CB -0.185 40.618 40.800 0.005 0.000 0.933 227 D HN 0.209 nan 8.370 nan 0.000 0.513 228 M N 1.375 121.005 119.600 0.051 0.000 2.248 228 M HA 0.065 4.544 4.480 -0.001 0.000 0.345 228 M C -0.300 176.049 176.300 0.080 0.000 1.243 228 M CA 0.305 55.655 55.300 0.084 0.000 1.090 228 M CB 0.977 33.665 32.600 0.147 0.000 1.683 228 M HN -0.166 nan 8.290 nan 0.000 0.450 229 E N 4.116 124.388 120.200 0.120 0.000 2.195 229 E HA 0.635 4.984 4.350 -0.001 0.000 0.271 229 E C -1.541 175.141 176.600 0.137 0.000 0.923 229 E CA -0.941 55.539 56.400 0.134 0.000 0.790 229 E CB 1.294 31.112 29.700 0.196 0.000 1.155 229 E HN 0.612 nan 8.360 nan 0.000 0.402 230 L N 1.036 122.184 121.223 -0.126 0.000 2.510 230 L HA 0.746 5.085 4.340 -0.001 0.000 0.252 230 L C -1.115 175.263 176.870 -0.820 0.000 1.091 230 L CA -1.150 53.394 54.840 -0.494 0.000 0.888 230 L CB 0.623 42.529 42.059 -0.255 0.000 1.507 230 L HN 0.258 nan 8.230 nan 0.000 0.407 231 V N -2.729 116.569 119.914 -1.026 0.000 2.914 231 V HA 0.705 4.824 4.120 -0.001 0.000 0.314 231 V C -0.279 175.580 176.094 -0.391 0.000 1.084 231 V CA -0.689 61.184 62.300 -0.711 0.000 0.963 231 V CB 1.612 32.914 31.823 -0.868 0.000 1.025 231 V HN 0.832 nan 8.190 nan 0.000 0.432 232 E N 1.440 121.506 120.200 -0.224 0.000 2.413 232 E HA 0.160 4.509 4.350 -0.001 0.000 0.263 232 E C 0.287 176.850 176.600 -0.062 0.000 1.015 232 E CA 0.162 56.494 56.400 -0.114 0.000 0.916 232 E CB 0.611 30.274 29.700 -0.062 0.000 0.947 232 E HN 0.848 nan 8.360 nan 0.000 0.440 233 T N 4.034 118.590 114.554 0.003 0.000 2.934 233 T HA 0.131 4.480 4.350 -0.001 0.000 0.306 233 T C 0.469 175.275 174.700 0.176 0.000 1.042 233 T CA 0.213 62.383 62.100 0.117 0.000 1.145 233 T CB 0.070 69.009 68.868 0.118 0.000 0.982 233 T HN 0.325 nan 8.240 nan 0.000 0.544 234 R N 2.904 123.560 120.500 0.261 0.000 2.744 234 R HA 0.600 4.939 4.340 -0.001 0.000 0.279 234 R C -3.186 173.241 176.300 0.212 0.000 0.977 234 R CA -2.484 53.757 56.100 0.234 0.000 0.906 234 R CB 0.872 31.246 30.300 0.124 0.000 1.197 234 R HN 0.260 nan 8.270 nan 0.000 0.463 235 P HA 0.061 nan 4.420 nan 0.000 0.282 235 P C -0.020 177.133 177.300 -0.245 0.000 1.262 235 P CA -0.214 62.613 63.100 -0.455 0.000 0.773 235 P CB 1.612 33.093 31.700 -0.366 0.000 0.879 236 A N 3.844 126.493 122.820 -0.285 0.000 2.019 236 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 236 A C 1.752 179.259 177.584 -0.129 0.000 1.164 236 A CA 1.870 53.821 52.037 -0.144 0.000 0.644 236 A CB -1.416 17.506 19.000 -0.129 0.000 0.805 236 A HN 0.705 nan 8.150 nan 0.000 0.449 237 G N -0.612 108.076 108.800 -0.187 0.000 2.201 237 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.212 237 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.212 237 G C 0.310 175.140 174.900 -0.117 0.000 0.994 237 G CA 0.840 45.863 45.100 -0.129 0.000 0.644 237 G HN 0.861 nan 8.290 nan 0.000 0.508 238 D N -0.161 120.159 120.400 -0.133 0.000 2.402 238 D HA 0.452 5.091 4.640 -0.001 0.000 0.216 238 D C 1.677 177.904 176.300 -0.121 0.000 1.128 238 D CA 0.496 54.435 54.000 -0.102 0.000 0.833 238 D CB -0.208 40.547 40.800 -0.075 0.000 0.971 238 D HN 1.556 nan 8.370 nan 0.000 0.503 239 G N -0.160 108.533 108.800 -0.178 0.000 2.195 239 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.224 239 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.224 239 G C 0.473 175.269 174.900 -0.172 0.000 0.990 239 G CA 0.340 45.336 45.100 -0.173 0.000 0.639 239 G HN 0.821 nan 8.290 nan 0.000 0.514 240 T N -1.689 112.718 114.554 -0.245 0.000 2.938 240 T HA 0.829 5.178 4.350 -0.001 0.000 0.285 240 T C -0.363 174.000 174.700 -0.562 0.000 1.028 240 T CA -0.883 61.102 62.100 -0.191 0.000 1.005 240 T CB 2.380 71.194 68.868 -0.091 0.000 1.157 240 T HN 0.411 nan 8.240 nan 0.000 0.550 241 F N -0.154 119.520 119.950 -0.460 0.000 2.593 241 F HA 0.603 5.129 4.527 -0.002 0.000 0.320 241 F C 0.289 175.607 175.800 -0.803 0.000 1.060 241 F CA -0.916 56.712 58.000 -0.620 0.000 0.940 241 F CB 2.517 41.122 39.000 -0.659 0.000 1.268 241 F HN 0.582 nan 8.300 nan 0.000 0.475 242 Q N 1.398 121.142 119.800 -0.092 0.000 2.413 242 Q HA 0.665 5.004 4.340 -0.001 0.000 0.276 242 Q C -1.328 174.897 176.000 0.375 0.000 1.099 242 Q CA -1.276 54.649 55.803 0.203 0.000 0.814 242 Q CB 3.650 32.548 28.738 0.267 0.000 1.379 242 Q HN 0.510 nan 8.270 nan 0.000 0.436 243 K N 1.411 122.087 120.400 0.460 0.000 2.587 243 K HA 0.478 4.797 4.320 -0.001 0.000 0.276 243 K C -2.012 174.667 176.600 0.133 0.000 0.956 243 K CA -0.617 55.792 56.287 0.203 0.000 0.857 243 K CB 1.936 34.572 32.500 0.227 0.000 1.431 243 K HN 0.785 nan 8.250 nan 0.000 0.420 244 W N 0.838 122.035 121.300 -0.172 0.000 3.083 244 W HA 0.817 5.476 4.660 -0.002 0.000 0.333 244 W C -1.929 174.463 176.519 -0.212 0.000 1.217 244 W CA -1.038 56.087 57.345 -0.366 0.000 1.170 244 W CB 1.299 30.152 29.460 -1.013 0.000 1.437 244 W HN 0.693 nan 8.180 nan 0.000 0.557 245 A N 1.965 124.994 122.820 0.348 0.000 2.475 245 A HA 0.809 5.129 4.320 -0.001 0.000 0.301 245 A C -0.812 177.173 177.584 0.669 0.000 1.059 245 A CA -0.398 51.896 52.037 0.428 0.000 0.710 245 A CB 1.773 20.904 19.000 0.217 0.000 1.288 245 A HN 1.070 nan 8.150 nan 0.000 0.408 246 S N -0.107 115.932 115.700 0.565 0.000 2.588 246 S HA 0.862 5.331 4.470 -0.001 0.000 0.275 246 S C -1.322 173.244 174.600 -0.057 0.000 1.130 246 S CA -0.639 57.702 58.200 0.233 0.000 0.855 246 S CB 1.561 64.788 63.200 0.045 0.000 1.116 246 S HN 2.000 nan 8.310 nan 0.000 0.472 247 V N 1.240 120.905 119.914 -0.414 0.000 3.048 247 V HA 0.647 4.766 4.120 -0.001 0.000 0.303 247 V C -1.042 174.768 176.094 -0.473 0.000 1.214 247 V CA -0.515 61.512 62.300 -0.455 0.000 0.984 247 V CB 2.263 33.698 31.823 -0.648 0.000 1.054 247 V HN 1.371 nan 8.190 nan 0.000 0.430 248 V N 3.981 123.694 119.914 -0.335 0.000 2.498 248 V HA 0.857 4.976 4.120 -0.001 0.000 0.279 248 V C -0.463 175.403 176.094 -0.381 0.000 1.048 248 V CA -0.257 61.859 62.300 -0.307 0.000 0.967 248 V CB 1.143 32.857 31.823 -0.183 0.000 0.988 248 V HN 0.605 nan 8.190 nan 0.000 0.473 249 V N 5.581 125.255 119.914 -0.400 0.000 2.733 249 V HA 0.451 4.571 4.120 -0.001 0.000 0.306 249 V C -2.530 173.432 176.094 -0.219 0.000 1.084 249 V CA -1.795 60.229 62.300 -0.459 0.000 0.905 249 V CB 2.499 33.854 31.823 -0.779 0.000 1.010 249 V HN 0.801 nan 8.190 nan 0.000 0.424 250 P HA 0.078 nan 4.420 nan 0.000 0.264 250 P C -0.033 177.273 177.300 0.010 0.000 1.183 250 P CA 0.096 63.185 63.100 -0.019 0.000 0.763 250 P CB 0.484 32.204 31.700 0.035 0.000 0.807 251 L N 2.667 123.904 121.223 0.024 0.000 2.483 251 L HA 0.096 4.435 4.340 -0.001 0.000 0.276 251 L C 1.690 178.607 176.870 0.078 0.000 1.213 251 L CA 1.475 56.353 54.840 0.064 0.000 0.843 251 L CB -0.309 41.785 42.059 0.058 0.000 1.107 251 L HN 0.806 nan 8.230 nan 0.000 0.487 252 G N 2.920 111.782 108.800 0.103 0.000 2.900 252 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.223 252 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.223 252 G C 0.733 175.704 174.900 0.118 0.000 1.293 252 G CA 0.375 45.532 45.100 0.096 0.000 0.792 252 G HN 0.593 nan 8.290 nan 0.000 0.527 253 K N 2.193 122.667 120.400 0.124 0.000 3.226 253 K HA 0.258 4.577 4.320 -0.001 0.000 0.268 253 K C 1.519 178.263 176.600 0.240 0.000 1.217 253 K CA 0.508 56.889 56.287 0.158 0.000 1.242 253 K CB 0.113 32.703 32.500 0.150 0.000 1.389 253 K HN 0.688 nan 8.250 nan 0.000 0.406 254 E N -0.271 120.070 120.200 0.234 0.000 2.400 254 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 254 E C 0.887 177.689 176.600 0.337 0.000 1.012 254 E CA 0.293 56.862 56.400 0.282 0.000 0.875 254 E CB 0.213 30.094 29.700 0.302 0.000 0.859 254 E HN 0.260 nan 8.360 nan 0.000 0.498 255 Q N 0.906 120.861 119.800 0.257 0.000 2.488 255 Q HA 0.032 4.371 4.340 -0.001 0.000 0.211 255 Q C 0.886 176.996 176.000 0.184 0.000 0.967 255 Q CA 0.456 56.384 55.803 0.209 0.000 0.926 255 Q CB -0.171 28.646 28.738 0.131 0.000 0.992 255 Q HN 0.253 nan 8.270 nan 0.000 0.506 256 N N -0.545 118.271 118.700 0.194 0.000 2.457 256 N HA -0.038 4.702 4.740 -0.001 0.000 0.180 256 N C -0.509 174.959 175.510 -0.071 0.000 1.050 256 N CA 0.427 53.495 53.050 0.031 0.000 0.906 256 N CB 0.202 38.647 38.487 -0.070 0.000 0.968 256 N HN 0.245 nan 8.380 nan 0.000 0.445 257 Y N -0.328 120.069 120.300 0.160 0.000 2.360 257 Y HA 0.408 4.957 4.550 -0.001 0.000 0.337 257 Y C 0.132 176.287 175.900 0.424 0.000 1.039 257 Y CA -0.916 57.334 58.100 0.250 0.000 1.109 257 Y CB 1.551 40.079 38.460 0.113 0.000 1.201 257 Y HN -0.236 nan 8.280 nan 0.000 0.458 258 T N 0.564 115.450 114.554 0.553 0.000 2.841 258 T HA 0.324 4.673 4.350 -0.001 0.000 0.285 258 T C -0.910 173.847 174.700 0.094 0.000 0.991 258 T CA -0.725 61.568 62.100 0.322 0.000 0.966 258 T CB 0.960 69.915 68.868 0.146 0.000 0.962 258 T HN 0.761 nan 8.240 nan 0.000 0.438 259 c N 3.998 122.373 118.600 -0.375 0.000 2.369 259 c HA 0.693 5.263 4.570 -0.001 0.000 0.358 259 c C 0.262 174.113 174.090 -0.399 0.000 1.274 259 c CA -0.500 55.316 56.329 -0.855 0.000 1.935 259 c CB -0.472 41.251 42.510 -1.310 0.000 2.431 259 c HN 0.944 nan 8.230 nan 0.000 0.545 260 R N 3.658 123.962 120.500 -0.327 0.000 2.637 260 R HA 0.751 5.090 4.340 -0.001 0.000 0.291 260 R C -1.475 174.652 176.300 -0.288 0.000 0.963 260 R CA -0.547 55.384 56.100 -0.282 0.000 0.901 260 R CB 2.109 32.287 30.300 -0.203 0.000 1.160 260 R HN 0.628 nan 8.270 nan 0.000 0.457 261 V N 4.247 123.917 119.914 -0.407 0.000 2.407 261 V HA 0.363 4.483 4.120 -0.001 0.000 0.291 261 V C -1.345 174.516 176.094 -0.388 0.000 1.018 261 V CA -0.808 61.323 62.300 -0.283 0.000 0.842 261 V CB 1.296 32.993 31.823 -0.210 0.000 0.996 261 V HN 0.633 nan 8.190 nan 0.000 0.426 262 Y N 3.852 124.098 120.300 -0.091 0.000 2.334 262 Y HA 0.643 5.192 4.550 -0.002 0.000 0.336 262 Y C 0.158 176.036 175.900 -0.037 0.000 0.960 262 Y CA -0.442 57.622 58.100 -0.060 0.000 1.164 262 Y CB 1.118 39.538 38.460 -0.067 0.000 1.155 262 Y HN 0.640 nan 8.280 nan 0.000 0.478 263 H N 2.971 122.033 119.070 -0.015 0.000 2.974 263 H HA 0.137 4.692 4.556 -0.002 0.000 0.366 263 H C 0.437 175.755 175.328 -0.017 0.000 1.155 263 H CA -0.448 55.565 56.048 -0.058 0.000 1.186 263 H CB 2.141 31.832 29.762 -0.118 0.000 1.799 263 H HN 0.922 nan 8.280 nan 0.000 0.541 264 E N 2.090 122.012 120.200 -0.464 0.000 2.265 264 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 264 E C 1.211 177.775 176.600 -0.059 0.000 0.996 264 E CA 1.238 57.491 56.400 -0.245 0.000 0.832 264 E CB -0.066 29.459 29.700 -0.291 0.000 0.756 264 E HN 0.692 nan 8.360 nan 0.000 0.491 265 G N 0.955 109.835 108.800 0.134 0.000 2.511 265 G HA2 0.003 3.962 3.960 -0.001 0.000 0.217 265 G HA3 0.003 3.962 3.960 -0.001 0.000 0.217 265 G C 0.588 175.587 174.900 0.166 0.000 1.133 265 G CA -0.180 45.069 45.100 0.249 0.000 0.792 265 G HN 0.056 nan 8.290 nan 0.000 0.539 266 L N 1.625 122.938 121.223 0.151 0.000 2.426 266 L HA 0.255 4.594 4.340 -0.001 0.000 0.271 266 L C -0.471 176.425 176.870 0.044 0.000 1.169 266 L CA -2.130 52.755 54.840 0.075 0.000 0.836 266 L CB 1.193 43.279 42.059 0.044 0.000 1.112 266 L HN -0.014 nan 8.230 nan 0.000 0.465 267 P HA -0.087 nan 4.420 nan 0.000 0.219 267 P C -0.337 176.970 177.300 0.011 0.000 1.150 267 P CA 0.893 64.005 63.100 0.020 0.000 0.814 267 P CB 0.449 32.159 31.700 0.017 0.000 0.787 268 E N -1.598 118.601 120.200 -0.001 0.000 2.423 268 E HA 0.472 4.821 4.350 -0.001 0.000 0.280 268 E C -3.220 173.342 176.600 -0.063 0.000 1.030 268 E CA -2.613 53.778 56.400 -0.016 0.000 0.812 268 E CB 0.480 30.172 29.700 -0.014 0.000 1.313 268 E HN -0.269 nan 8.360 nan 0.000 0.456 269 P HA -0.007 nan 4.420 nan 0.000 0.264 269 P C -0.623 176.523 177.300 -0.256 0.000 1.179 269 P CA 0.253 63.160 63.100 -0.322 0.000 0.763 269 P CB 0.337 31.694 31.700 -0.572 0.000 0.806 270 L N 2.575 123.637 121.223 -0.269 0.000 2.331 270 L HA 0.301 4.640 4.340 -0.001 0.000 0.278 270 L C 0.581 177.328 176.870 -0.204 0.000 1.106 270 L CA 0.092 54.824 54.840 -0.180 0.000 0.824 270 L CB 0.535 42.516 42.059 -0.130 0.000 1.142 270 L HN 0.310 nan 8.230 nan 0.000 0.443 271 T N 4.962 119.439 114.554 -0.128 0.000 2.792 271 T HA 0.740 5.089 4.350 -0.001 0.000 0.280 271 T C -0.635 174.034 174.700 -0.052 0.000 0.990 271 T CA -0.524 61.515 62.100 -0.102 0.000 0.960 271 T CB 1.579 70.407 68.868 -0.067 0.000 0.939 271 T HN 0.299 nan 8.240 nan 0.000 0.439 272 L N 0.544 121.739 121.223 -0.047 0.000 2.720 272 L HA 0.844 5.183 4.340 -0.001 0.000 0.261 272 L C -0.650 176.268 176.870 0.079 0.000 1.046 272 L CA -1.361 53.490 54.840 0.020 0.000 0.886 272 L CB 1.170 43.249 42.059 0.033 0.000 1.493 272 L HN 0.814 nan 8.230 nan 0.000 0.407 273 R N -0.891 119.715 120.500 0.177 0.000 2.844 273 R HA 0.400 4.740 4.340 -0.001 0.000 0.264 273 R C -1.378 175.160 176.300 0.397 0.000 1.077 273 R CA -0.846 55.455 56.100 0.336 0.000 0.953 273 R CB 1.182 31.685 30.300 0.338 0.000 1.272 273 R HN 0.845 nan 8.270 nan 0.000 0.447 274 W N 2.908 124.355 121.300 0.245 0.000 2.308 274 W HA 0.067 4.726 4.660 -0.001 0.000 0.324 274 W C -0.813 175.788 176.519 0.138 0.000 1.387 274 W CA 0.166 57.629 57.345 0.197 0.000 1.250 274 W CB 0.742 30.329 29.460 0.212 0.000 1.257 274 W HN 0.633 nan 8.180 nan 0.000 0.554 275 E N 6.581 126.488 120.200 -0.489 0.000 2.186 275 E HA 0.342 4.691 4.350 -0.001 0.000 0.255 275 E C -2.370 173.536 176.600 -1.156 0.000 0.881 275 E CA -1.844 54.166 56.400 -0.649 0.000 0.752 275 E CB 0.941 30.480 29.700 -0.267 0.000 1.176 275 E HN 0.198 nan 8.360 nan 0.000 0.421 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.633 63.100 -0.778 0.000 0.800 276 P CB 0.000 31.466 31.700 -0.389 0.000 0.726