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 2noi_1_A DATA FIRST_RESID 8 DATA SEQUENCE GSEFGHRTLA STPALWASIP CPRSELRLDL VLPSAQSFRW REQSPAHWSG DATA SEQUENCE VLADQVWTLT QTEEQLHCTV YRXXXSQASR PTPDELEAVR KYFQLDVTLA DATA SEQUENCE QLYHHWGSVD SHFQEVAQKF QGVRLLRQDP IECLFSFICS SCNNIARITG DATA SEQUENCE MVERLCQAFG PRLIQLDDVT YHGFPSLQAL AGPEVEAHLR KLGLGYRARY DATA SEQUENCE VSASARAILE EQGGLAWLQQ LRESSYEEAH KALCILPGVG TQVADCICLM DATA SEQUENCE ALDKPQAVPV DVHMWHIAQR DYSWHPTTSQ AKGPSPQTNK ELGNFFRSLW DATA SEQUENCE GPYAGWAQAV LFSADL 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 8 G C 0.000 174.902 174.900 0.003 0.000 0.946 8 G CA 0.000 45.124 45.100 0.040 0.000 0.502 9 S N 1.535 117.214 115.700 -0.035 0.000 2.603 9 S HA 0.005 4.472 4.470 -0.005 0.000 0.229 9 S C 1.615 176.164 174.600 -0.085 0.000 0.972 9 S CA 1.568 59.760 58.200 -0.013 0.000 0.935 9 S CB -0.256 62.944 63.200 0.000 0.000 0.769 9 S HN 0.800 nan 8.310 nan 0.000 0.536 10 E N 0.052 120.091 120.200 -0.269 0.000 2.511 10 E HA 0.144 4.491 4.350 -0.005 0.000 0.196 10 E C -0.319 175.950 176.600 -0.552 0.000 1.066 10 E CA -0.074 56.059 56.400 -0.446 0.000 0.871 10 E CB -0.244 29.073 29.700 -0.639 0.000 0.863 10 E HN 0.648 nan 8.360 nan 0.000 0.520 11 F N 0.234 120.198 119.950 0.023 0.000 2.561 11 F HA 0.570 5.095 4.527 -0.005 0.000 0.321 11 F C 0.957 176.769 175.800 0.019 0.000 1.065 11 F CA -0.191 57.816 58.000 0.012 0.000 0.934 11 F CB 2.186 41.188 39.000 0.003 0.000 1.215 11 F HN 0.110 nan 8.300 nan 0.000 0.471 12 G N 0.800 109.720 108.800 0.199 0.000 2.760 12 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.246 12 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.246 12 G C -1.367 173.553 174.900 0.033 0.000 1.359 12 G CA -0.996 44.153 45.100 0.083 0.000 0.861 12 G HN 0.860 nan 8.290 nan 0.000 0.541 13 H N 0.653 119.804 119.070 0.134 0.000 2.652 13 H HA 0.546 5.099 4.556 -0.005 0.000 0.349 13 H C 1.400 176.865 175.328 0.230 0.000 1.099 13 H CA 0.284 56.445 56.048 0.188 0.000 1.417 13 H CB 0.591 30.450 29.762 0.162 0.000 1.457 13 H HN 0.626 nan 8.280 nan 0.000 0.568 14 R N 0.836 121.599 120.500 0.440 0.000 2.583 14 R HA 0.425 4.762 4.340 -0.005 0.000 0.268 14 R C -0.052 176.516 176.300 0.446 0.000 1.101 14 R CA -0.380 55.934 56.100 0.356 0.000 1.180 14 R CB 0.732 31.163 30.300 0.219 0.000 1.128 14 R HN 0.808 nan 8.270 nan 0.000 0.568 15 T N -2.805 112.009 114.554 0.433 0.000 2.864 15 T HA 0.250 4.597 4.350 -0.005 0.000 0.299 15 T C 0.819 175.686 174.700 0.278 0.000 1.166 15 T CA -0.994 61.193 62.100 0.144 0.000 1.007 15 T CB 1.048 69.765 68.868 -0.252 0.000 1.219 15 T HN 0.420 nan 8.240 nan 0.000 0.506 16 L N 0.680 121.799 121.223 -0.173 0.000 2.042 16 L HA -0.036 4.301 4.340 -0.005 0.000 0.210 16 L C 2.936 179.640 176.870 -0.276 0.000 1.076 16 L CA 2.098 56.466 54.840 -0.786 0.000 0.749 16 L CB -0.800 40.760 42.059 -0.832 0.000 0.893 16 L HN 0.997 nan 8.230 nan 0.000 0.432 17 A N -0.358 122.390 122.820 -0.121 0.000 1.855 17 A HA -0.217 4.100 4.320 -0.005 0.000 0.215 17 A C 2.427 180.021 177.584 0.016 0.000 1.191 17 A CA 1.799 53.804 52.037 -0.053 0.000 0.613 17 A CB -0.877 18.097 19.000 -0.043 0.000 0.829 17 A HN 0.563 nan 8.150 nan 0.000 0.442 18 S N -0.527 115.204 115.700 0.051 0.000 2.440 18 S HA -0.094 4.373 4.470 -0.005 0.000 0.238 18 S C 1.018 175.680 174.600 0.103 0.000 1.010 18 S CA 1.785 60.030 58.200 0.074 0.000 0.972 18 S CB -0.802 62.445 63.200 0.079 0.000 0.774 18 S HN 1.090 nan 8.310 nan 0.000 0.501 19 T N -3.375 111.290 114.554 0.186 0.000 4.152 19 T HA 0.464 4.811 4.350 -0.005 0.000 0.237 19 T C -2.326 172.541 174.700 0.279 0.000 0.971 19 T CA -1.004 61.201 62.100 0.175 0.000 1.328 19 T CB 0.889 69.829 68.868 0.120 0.000 0.912 19 T HN -0.039 nan 8.240 nan 0.000 0.587 20 P HA -0.214 nan 4.420 nan 0.000 0.220 20 P C 1.750 179.179 177.300 0.215 0.000 1.155 20 P CA 2.006 65.215 63.100 0.182 0.000 0.880 20 P CB -0.102 31.637 31.700 0.065 0.000 0.790 21 A N -1.703 121.197 122.820 0.133 0.000 2.209 21 A HA -0.052 4.265 4.320 -0.005 0.000 0.212 21 A C 1.938 179.565 177.584 0.072 0.000 1.158 21 A CA 0.943 53.033 52.037 0.088 0.000 0.742 21 A CB -1.218 17.805 19.000 0.040 0.000 0.790 21 A HN 0.184 nan 8.150 nan 0.000 0.472 22 L N -2.547 118.725 121.223 0.081 0.000 2.585 22 L HA 0.120 4.457 4.340 -0.005 0.000 0.226 22 L C 0.229 177.025 176.870 -0.123 0.000 1.113 22 L CA -0.449 54.339 54.840 -0.086 0.000 0.876 22 L CB -0.004 41.912 42.059 -0.238 0.000 1.072 22 L HN 0.483 nan 8.230 nan 0.000 0.468 23 W N 0.339 121.650 121.300 0.018 0.000 2.448 23 W HA 0.602 5.258 4.660 -0.006 0.000 0.339 23 W C 0.133 176.715 176.519 0.105 0.000 1.124 23 W CA -0.346 57.048 57.345 0.081 0.000 1.262 23 W CB 1.054 30.581 29.460 0.113 0.000 1.251 23 W HN -0.209 nan 8.180 nan 0.000 0.597 24 A N 1.410 124.471 122.820 0.402 0.000 2.498 24 A HA 0.825 5.142 4.320 -0.005 0.000 0.298 24 A C -0.725 177.024 177.584 0.275 0.000 1.075 24 A CA -0.723 51.476 52.037 0.270 0.000 0.714 24 A CB 1.210 20.325 19.000 0.191 0.000 1.299 24 A HN 0.567 nan 8.150 nan 0.000 0.407 25 S N 0.324 116.117 115.700 0.154 0.000 2.607 25 S HA 0.844 5.311 4.470 -0.005 0.000 0.303 25 S C -0.655 173.937 174.600 -0.014 0.000 1.086 25 S CA -0.583 57.625 58.200 0.013 0.000 0.995 25 S CB 1.186 64.305 63.200 -0.135 0.000 1.084 25 S HN 0.583 nan 8.310 nan 0.000 0.507 26 I N 1.689 122.213 120.570 -0.076 0.000 2.410 26 I HA 0.355 4.522 4.170 -0.005 0.000 0.286 26 I C -2.721 173.333 176.117 -0.105 0.000 1.009 26 I CA -2.640 58.623 61.300 -0.060 0.000 1.111 26 I CB 2.193 40.164 38.000 -0.048 0.000 1.262 26 I HN 0.382 nan 8.210 nan 0.000 0.443 27 P HA -0.045 nan 4.420 nan 0.000 0.258 27 P C -0.836 176.405 177.300 -0.099 0.000 1.187 27 P CA 0.172 63.219 63.100 -0.087 0.000 0.767 27 P CB 0.173 31.838 31.700 -0.058 0.000 0.770 28 C N 7.005 126.232 119.300 -0.122 0.000 3.018 28 C HA 0.410 4.867 4.460 -0.005 0.000 0.413 28 C C -2.852 172.059 174.990 -0.132 0.000 1.015 28 C CA -1.875 57.064 59.018 -0.131 0.000 1.233 28 C CB 1.192 28.832 27.740 -0.167 0.000 1.630 28 C HN 0.437 nan 8.230 nan 0.000 0.532 29 P HA 0.310 nan 4.420 nan 0.000 0.282 29 P C 0.264 177.491 177.300 -0.122 0.000 1.249 29 P CA -0.068 62.967 63.100 -0.109 0.000 0.806 29 P CB 0.921 32.563 31.700 -0.097 0.000 0.984 30 R N 0.928 121.361 120.500 -0.111 0.000 2.293 30 R HA -0.079 4.258 4.340 -0.005 0.000 0.219 30 R C 2.117 178.343 176.300 -0.123 0.000 1.091 30 R CA 1.658 57.690 56.100 -0.115 0.000 1.004 30 R CB -0.465 29.780 30.300 -0.091 0.000 0.865 30 R HN 0.609 nan 8.270 nan 0.000 0.469 31 S N 0.293 115.915 115.700 -0.130 0.000 2.428 31 S HA -0.037 4.430 4.470 -0.005 0.000 0.230 31 S C 1.518 176.001 174.600 -0.196 0.000 1.014 31 S CA 0.595 58.697 58.200 -0.164 0.000 0.957 31 S CB 0.196 63.304 63.200 -0.153 0.000 0.784 31 S HN 0.177 nan 8.310 nan 0.000 0.499 32 E N 0.358 120.465 120.200 -0.155 0.000 2.447 32 E HA 0.378 4.725 4.350 -0.005 0.000 0.195 32 E C -0.283 176.251 176.600 -0.110 0.000 1.028 32 E CA 0.108 56.429 56.400 -0.132 0.000 0.876 32 E CB 0.639 30.272 29.700 -0.111 0.000 0.885 32 E HN 0.521 nan 8.360 nan 0.000 0.500 33 L N 0.256 121.396 121.223 -0.138 0.000 2.751 33 L HA 0.291 4.628 4.340 -0.005 0.000 0.261 33 L C -1.803 174.965 176.870 -0.172 0.000 0.927 33 L CA -0.207 54.535 54.840 -0.163 0.000 0.968 33 L CB 1.474 43.369 42.059 -0.272 0.000 1.432 33 L HN -0.322 nan 8.230 nan 0.000 0.439 34 R N 5.818 126.235 120.500 -0.138 0.000 2.310 34 R HA 0.424 4.761 4.340 -0.005 0.000 0.316 34 R C 0.812 177.002 176.300 -0.185 0.000 1.004 34 R CA -0.533 55.493 56.100 -0.124 0.000 0.900 34 R CB 1.247 31.511 30.300 -0.060 0.000 1.152 34 R HN 0.866 nan 8.270 nan 0.000 0.513 35 L N 1.472 122.543 121.223 -0.252 0.000 2.043 35 L HA -0.274 4.063 4.340 -0.005 0.000 0.212 35 L C 1.915 178.441 176.870 -0.573 0.000 1.075 35 L CA 1.769 56.340 54.840 -0.447 0.000 0.752 35 L CB -0.262 41.529 42.059 -0.446 0.000 0.891 35 L HN 0.582 nan 8.230 nan 0.000 0.432 36 D N -0.476 119.787 120.400 -0.229 0.000 2.378 36 D HA -0.163 4.474 4.640 -0.005 0.000 0.222 36 D C 1.856 178.116 176.300 -0.067 0.000 0.980 36 D CA 0.837 54.813 54.000 -0.040 0.000 0.907 36 D CB 0.196 41.128 40.800 0.221 0.000 0.899 36 D HN 0.277 nan 8.370 nan 0.000 0.527 37 L N -0.070 121.088 121.223 -0.108 0.000 2.537 37 L HA 0.108 4.445 4.340 -0.005 0.000 0.224 37 L C 2.359 179.177 176.870 -0.087 0.000 1.065 37 L CA 0.353 55.176 54.840 -0.027 0.000 0.860 37 L CB 0.246 42.331 42.059 0.045 0.000 1.086 37 L HN -0.113 nan 8.230 nan 0.000 0.482 38 V N -1.265 118.539 119.914 -0.183 0.000 2.341 38 V HA -0.096 4.021 4.120 -0.005 0.000 0.240 38 V C 2.195 178.130 176.094 -0.265 0.000 1.035 38 V CA 0.609 62.793 62.300 -0.194 0.000 1.033 38 V CB -0.307 31.418 31.823 -0.163 0.000 0.678 38 V HN 0.157 nan 8.190 nan 0.000 0.464 39 L N 0.829 121.784 121.223 -0.447 0.000 2.127 39 L HA -0.062 4.275 4.340 -0.005 0.000 0.211 39 L C -0.246 176.511 176.870 -0.189 0.000 1.089 39 L CA 2.154 56.724 54.840 -0.450 0.000 0.757 39 L CB -1.754 39.799 42.059 -0.842 0.000 0.899 39 L HN 0.415 nan 8.230 nan 0.000 0.434 40 P HA 0.110 nan 4.420 nan 0.000 0.280 40 P C 0.571 177.881 177.300 0.017 0.000 1.431 40 P CA 0.347 63.473 63.100 0.044 0.000 1.058 40 P CB 0.262 32.072 31.700 0.184 0.000 1.521 41 S N -0.421 115.247 115.700 -0.053 0.000 2.743 41 S HA 0.469 4.936 4.470 -0.005 0.000 0.230 41 S C 1.123 175.695 174.600 -0.045 0.000 0.950 41 S CA 0.197 58.382 58.200 -0.024 0.000 0.976 41 S CB -1.018 62.170 63.200 -0.020 0.000 0.779 41 S HN 0.216 nan 8.310 nan 0.000 0.487 42 A N -0.438 122.279 122.820 -0.173 0.000 2.996 42 A HA -0.219 4.098 4.320 -0.005 0.000 0.257 42 A C 1.128 178.544 177.584 -0.280 0.000 1.394 42 A CA 1.176 53.012 52.037 -0.334 0.000 0.820 42 A CB -2.589 16.452 19.000 0.068 0.000 1.054 42 A HN 0.625 nan 8.150 nan 0.000 0.619 43 Q N -0.559 119.066 119.800 -0.291 0.000 2.240 43 Q HA 0.260 4.597 4.340 -0.005 0.000 0.194 43 Q C 1.283 177.172 176.000 -0.184 0.000 0.982 43 Q CA 0.951 56.700 55.803 -0.090 0.000 0.842 43 Q CB 0.205 28.857 28.738 -0.143 0.000 0.941 43 Q HN 0.985 nan 8.270 nan 0.000 0.516 44 S N -1.049 114.524 115.700 -0.212 0.000 2.593 44 S HA 0.368 4.835 4.470 -0.005 0.000 0.297 44 S C -0.545 173.913 174.600 -0.237 0.000 1.112 44 S CA -0.674 57.493 58.200 -0.054 0.000 1.043 44 S CB 0.562 63.953 63.200 0.317 0.000 1.054 44 S HN 0.231 nan 8.310 nan 0.000 0.516 45 F N 1.642 121.686 119.950 0.158 0.000 2.735 45 F HA 0.470 4.995 4.527 -0.005 0.000 0.304 45 F C 1.595 177.487 175.800 0.155 0.000 1.119 45 F CA -0.534 57.547 58.000 0.134 0.000 1.280 45 F CB 0.499 39.522 39.000 0.040 0.000 0.994 45 F HN 0.433 nan 8.300 nan 0.000 0.520 46 R N -0.820 119.852 120.500 0.287 0.000 2.546 46 R HA 0.136 4.474 4.340 -0.005 0.000 0.320 46 R C -1.120 175.159 176.300 -0.035 0.000 1.021 46 R CA -0.040 56.129 56.100 0.114 0.000 1.088 46 R CB 0.128 30.450 30.300 0.035 0.000 1.278 46 R HN 0.190 nan 8.270 nan 0.000 0.557 47 W N 1.421 122.898 121.300 0.294 0.000 2.520 47 W HA 0.429 5.086 4.660 -0.005 0.000 0.323 47 W C 0.392 177.181 176.519 0.450 0.000 1.062 47 W CA -0.602 56.974 57.345 0.385 0.000 1.215 47 W CB 1.152 30.834 29.460 0.370 0.000 1.340 47 W HN -0.372 nan 8.180 nan 0.000 0.516 48 R N 1.731 122.611 120.500 0.633 0.000 2.686 48 R HA 0.190 4.527 4.340 -0.005 0.000 0.286 48 R C -0.871 175.541 176.300 0.186 0.000 0.969 48 R CA -1.149 55.181 56.100 0.382 0.000 0.898 48 R CB 2.106 32.519 30.300 0.189 0.000 1.183 48 R HN 0.611 nan 8.270 nan 0.000 0.456 49 E N 3.073 123.112 120.200 -0.269 0.000 1.856 49 E HA 0.008 4.355 4.350 -0.005 0.000 0.263 49 E C 0.332 176.741 176.600 -0.317 0.000 1.137 49 E CA -0.127 55.825 56.400 -0.747 0.000 1.007 49 E CB 0.534 29.427 29.700 -1.345 0.000 1.117 49 E HN 0.282 nan 8.360 nan 0.000 0.438 50 Q N 0.734 120.420 119.800 -0.189 0.000 2.224 50 Q HA -0.010 4.327 4.340 -0.005 0.000 0.203 50 Q C 0.052 175.964 176.000 -0.146 0.000 0.970 50 Q CA 0.739 56.415 55.803 -0.212 0.000 0.865 50 Q CB 0.399 28.839 28.738 -0.497 0.000 0.922 50 Q HN 0.222 nan 8.270 nan 0.000 0.445 51 S N 1.074 116.711 115.700 -0.105 0.000 2.538 51 S HA 0.367 4.834 4.470 -0.005 0.000 0.288 51 S C -2.664 171.910 174.600 -0.042 0.000 1.108 51 S CA -1.244 56.913 58.200 -0.072 0.000 0.971 51 S CB 2.456 65.583 63.200 -0.121 0.000 1.041 51 S HN -0.027 nan 8.310 nan 0.000 0.483 52 P HA 0.033 nan 4.420 nan 0.000 0.259 52 P C 0.468 177.837 177.300 0.115 0.000 1.163 52 P CA 1.051 64.149 63.100 -0.003 0.000 0.760 52 P CB 0.179 31.886 31.700 0.012 0.000 0.762 53 A N 2.304 125.129 122.820 0.008 0.000 3.413 53 A HA -0.238 4.079 4.320 -0.005 0.000 0.268 53 A C -0.099 177.475 177.584 -0.017 0.000 1.128 53 A CA 1.246 53.317 52.037 0.057 0.000 1.062 53 A CB -2.959 16.081 19.000 0.066 0.000 1.121 53 A HN 0.759 nan 8.150 nan 0.000 0.895 54 H N -1.969 117.027 119.070 -0.124 0.000 2.539 54 H HA 0.558 5.111 4.556 -0.005 0.000 0.332 54 H C -0.649 174.623 175.328 -0.093 0.000 1.031 54 H CA -0.167 55.918 56.048 0.061 0.000 1.206 54 H CB 0.562 30.421 29.762 0.161 0.000 1.446 54 H HN 0.453 nan 8.280 nan 0.000 0.496 55 W N 2.133 123.664 121.300 0.385 0.000 2.475 55 W HA 0.602 5.260 4.660 -0.005 0.000 0.317 55 W C -0.315 176.595 176.519 0.651 0.000 1.046 55 W CA -0.514 57.102 57.345 0.452 0.000 1.215 55 W CB 1.470 31.145 29.460 0.357 0.000 1.335 55 W HN 0.381 nan 8.180 nan 0.000 0.471 56 S N 1.628 117.784 115.700 0.761 0.000 2.503 56 S HA 0.933 5.400 4.470 -0.005 0.000 0.301 56 S C -0.013 174.839 174.600 0.419 0.000 1.087 56 S CA -0.682 57.894 58.200 0.627 0.000 1.042 56 S CB 1.768 65.231 63.200 0.439 0.000 1.043 56 S HN 0.724 nan 8.310 nan 0.000 0.489 57 G N 0.404 109.158 108.800 -0.076 0.000 2.495 57 G HA2 0.479 4.436 3.960 -0.005 0.000 0.294 57 G HA3 0.479 4.436 3.960 -0.005 0.000 0.294 57 G C -1.806 172.755 174.900 -0.565 0.000 1.397 57 G CA -0.551 44.120 45.100 -0.714 0.000 0.790 57 G HN 0.615 nan 8.290 nan 0.000 0.486 58 V N 0.692 120.340 119.914 -0.444 0.000 2.432 58 V HA 0.671 4.788 4.120 -0.005 0.000 0.275 58 V C 0.040 176.031 176.094 -0.173 0.000 1.043 58 V CA -0.429 61.779 62.300 -0.152 0.000 0.925 58 V CB 1.074 32.889 31.823 -0.014 0.000 0.985 58 V HN 0.690 nan 8.190 nan 0.000 0.466 59 L N 4.817 126.062 121.223 0.036 0.000 2.476 59 L HA 0.703 5.040 4.340 -0.005 0.000 0.269 59 L C 0.415 177.335 176.870 0.084 0.000 0.965 59 L CA -0.359 54.419 54.840 -0.103 0.000 0.845 59 L CB 1.541 43.419 42.059 -0.301 0.000 1.259 59 L HN 0.932 nan 8.230 nan 0.000 0.403 60 A N 3.461 126.288 122.820 0.011 0.000 2.791 60 A HA -0.194 4.123 4.320 -0.005 0.000 0.292 60 A C 0.649 178.312 177.584 0.131 0.000 1.487 60 A CA 1.085 53.176 52.037 0.091 0.000 0.760 60 A CB -1.803 17.275 19.000 0.130 0.000 1.031 60 A HN 1.064 nan 8.150 nan 0.000 0.503 61 D N -2.318 118.145 120.400 0.104 0.000 3.079 61 D HA -0.182 4.455 4.640 -0.005 0.000 0.214 61 D C 0.230 176.579 176.300 0.081 0.000 1.145 61 D CA 2.054 56.109 54.000 0.091 0.000 0.958 61 D CB -1.013 39.835 40.800 0.080 0.000 1.117 61 D HN 1.000 nan 8.370 nan 0.000 0.416 62 Q N -0.647 119.228 119.800 0.125 0.000 2.456 62 Q HA 0.608 4.945 4.340 -0.005 0.000 0.283 62 Q C -0.440 175.597 176.000 0.061 0.000 1.084 62 Q CA -0.907 54.923 55.803 0.046 0.000 0.801 62 Q CB 2.880 31.606 28.738 -0.019 0.000 1.434 62 Q HN -0.080 nan 8.270 nan 0.000 0.419 63 V N 1.064 120.912 119.914 -0.110 0.000 2.509 63 V HA 0.380 4.497 4.120 -0.005 0.000 0.284 63 V C -1.007 175.073 176.094 -0.023 0.000 1.047 63 V CA -0.162 62.042 62.300 -0.160 0.000 0.952 63 V CB 0.286 31.791 31.823 -0.530 0.000 0.988 63 V HN 0.610 nan 8.190 nan 0.000 0.469 64 W N 1.451 122.798 121.300 0.077 0.000 2.975 64 W HA 0.702 5.359 4.660 -0.005 0.000 0.342 64 W C -0.300 176.469 176.519 0.417 0.000 1.168 64 W CA -0.552 56.955 57.345 0.269 0.000 1.141 64 W CB 1.909 31.553 29.460 0.306 0.000 1.445 64 W HN 0.343 nan 8.180 nan 0.000 0.560 65 T N 2.715 117.688 114.554 0.700 0.000 2.881 65 T HA 0.737 5.084 4.350 -0.005 0.000 0.290 65 T C -0.926 174.213 174.700 0.732 0.000 1.000 65 T CA -0.658 61.863 62.100 0.702 0.000 0.978 65 T CB 0.754 70.007 68.868 0.642 0.000 0.997 65 T HN 0.167 nan 8.240 nan 0.000 0.443 66 L N 1.880 123.552 121.223 0.748 0.000 2.370 66 L HA 0.902 5.239 4.340 -0.005 0.000 0.266 66 L C -0.068 177.075 176.870 0.455 0.000 1.002 66 L CA -0.839 54.369 54.840 0.613 0.000 0.818 66 L CB 2.464 44.747 42.059 0.373 0.000 1.325 66 L HN 0.606 nan 8.230 nan 0.000 0.418 67 T N 1.051 115.756 114.554 0.252 0.000 2.942 67 T HA 0.462 4.809 4.350 -0.005 0.000 0.327 67 T C -1.912 172.792 174.700 0.008 0.000 1.360 67 T CA -0.569 61.498 62.100 -0.056 0.000 1.055 67 T CB 1.880 70.312 68.868 -0.727 0.000 1.261 67 T HN 0.745 nan 8.240 nan 0.000 0.485 68 Q N 1.308 121.101 119.800 -0.010 0.000 2.413 68 Q HA 0.797 5.134 4.340 -0.005 0.000 0.276 68 Q C -0.491 175.530 176.000 0.035 0.000 1.099 68 Q CA -1.046 54.773 55.803 0.026 0.000 0.814 68 Q CB 1.980 30.679 28.738 -0.065 0.000 1.379 68 Q HN 0.690 nan 8.270 nan 0.000 0.436 69 T N -2.197 112.399 114.554 0.069 0.000 2.819 69 T HA 0.297 4.644 4.350 -0.005 0.000 0.271 69 T C 0.777 175.469 174.700 -0.014 0.000 0.986 69 T CA -0.616 61.510 62.100 0.043 0.000 0.989 69 T CB 0.889 69.833 68.868 0.127 0.000 1.396 69 T HN 0.572 nan 8.240 nan 0.000 0.597 70 E N 0.569 120.759 120.200 -0.018 0.000 2.153 70 E HA -0.086 4.261 4.350 -0.005 0.000 0.194 70 E C 1.363 177.928 176.600 -0.057 0.000 0.988 70 E CA 1.139 57.515 56.400 -0.039 0.000 0.811 70 E CB 0.082 29.762 29.700 -0.033 0.000 0.746 70 E HN 0.609 nan 8.360 nan 0.000 0.466 71 E N -0.465 119.701 120.200 -0.057 0.000 2.601 71 E HA 0.116 4.463 4.350 -0.005 0.000 0.219 71 E C 0.108 176.640 176.600 -0.113 0.000 0.964 71 E CA 0.060 56.414 56.400 -0.076 0.000 1.050 71 E CB 0.914 30.580 29.700 -0.058 0.000 1.068 71 E HN 0.067 nan 8.360 nan 0.000 0.496 72 Q N 0.705 120.417 119.800 -0.147 0.000 2.365 72 Q HA 0.419 4.756 4.340 -0.005 0.000 0.269 72 Q C -0.598 175.177 176.000 -0.375 0.000 1.061 72 Q CA -0.485 55.137 55.803 -0.301 0.000 0.816 72 Q CB 2.921 31.378 28.738 -0.468 0.000 1.325 72 Q HN 0.096 nan 8.270 nan 0.000 0.446 73 L N 4.304 125.314 121.223 -0.355 0.000 2.277 73 L HA 0.332 4.670 4.340 -0.005 0.000 0.284 73 L C -0.704 176.026 176.870 -0.234 0.000 1.028 73 L CA -0.409 54.279 54.840 -0.254 0.000 0.835 73 L CB 0.342 42.262 42.059 -0.231 0.000 1.215 73 L HN 0.569 nan 8.230 nan 0.000 0.425 74 H N 3.858 122.959 119.070 0.051 0.000 2.620 74 H HA 0.283 4.836 4.556 -0.004 0.000 0.313 74 H C -0.508 175.128 175.328 0.514 0.000 1.075 74 H CA -0.310 55.861 56.048 0.206 0.000 1.397 74 H CB 1.364 31.107 29.762 -0.032 0.000 1.446 74 H HN 0.596 nan 8.280 nan 0.000 0.493 75 C N 2.098 121.826 119.300 0.713 0.000 2.634 75 C HA 0.567 5.024 4.460 -0.005 0.000 0.313 75 C C 0.635 175.864 174.990 0.398 0.000 1.198 75 C CA -0.704 58.699 59.018 0.642 0.000 1.605 75 C CB 1.877 29.901 27.740 0.475 0.000 2.196 75 C HN 0.816 nan 8.230 nan 0.000 0.486 76 T N 0.928 115.498 114.554 0.027 0.000 3.032 76 T HA 0.602 4.949 4.350 -0.005 0.000 0.312 76 T C -1.587 172.776 174.700 -0.563 0.000 1.078 76 T CA -0.231 61.502 62.100 -0.613 0.000 1.028 76 T CB 1.382 69.213 68.868 -1.729 0.000 1.091 76 T HN 0.764 nan 8.240 nan 0.000 0.457 77 V N 6.176 125.556 119.914 -0.889 0.000 2.628 77 V HA 0.717 4.834 4.120 -0.005 0.000 0.306 77 V C -1.720 173.868 176.094 -0.842 0.000 1.045 77 V CA -0.699 60.895 62.300 -1.177 0.000 0.905 77 V CB 1.563 32.346 31.823 -1.732 0.000 0.997 77 V HN 0.948 nan 8.190 nan 0.000 0.436 78 Y N 6.345 126.313 120.300 -0.554 0.000 2.402 78 Y HA 0.611 5.158 4.550 -0.005 0.000 0.332 78 Y C 0.767 176.476 175.900 -0.318 0.000 0.960 78 Y CA -0.715 57.167 58.100 -0.363 0.000 1.228 78 Y CB 1.033 39.310 38.460 -0.304 0.000 1.120 78 Y HN 0.521 nan 8.280 nan 0.000 0.491 84 Q N 0.406 120.176 119.800 -0.050 0.000 2.017 84 Q HA 0.148 4.485 4.340 -0.005 0.000 0.275 84 Q C -0.609 175.342 176.000 -0.080 0.000 0.831 84 Q CA 0.895 56.663 55.803 -0.057 0.000 0.488 84 Q CB -1.418 27.293 28.738 -0.046 0.000 0.647 84 Q HN 1.614 nan 8.270 nan 0.000 0.322 85 A N 2.682 125.446 122.820 -0.094 0.000 2.598 85 A HA 0.433 4.750 4.320 -0.005 0.000 0.239 85 A C 0.444 177.953 177.584 -0.124 0.000 1.032 85 A CA 1.284 53.244 52.037 -0.129 0.000 0.760 85 A CB 0.283 19.203 19.000 -0.134 0.000 0.946 85 A HN 1.550 nan 8.150 nan 0.000 0.512 86 S N 1.488 117.092 115.700 -0.159 0.000 2.567 86 S HA 0.508 4.975 4.470 -0.005 0.000 0.270 86 S C -0.393 174.109 174.600 -0.165 0.000 1.152 86 S CA -0.795 57.326 58.200 -0.132 0.000 0.835 86 S CB 0.928 64.069 63.200 -0.098 0.000 1.115 86 S HN 1.120 nan 8.310 nan 0.000 0.459 87 R N 1.372 121.809 120.500 -0.105 0.000 2.694 87 R HA 0.380 4.717 4.340 -0.005 0.000 0.268 87 R C -2.436 173.819 176.300 -0.075 0.000 1.061 87 R CA -1.113 54.938 56.100 -0.082 0.000 1.133 87 R CB -0.035 30.263 30.300 -0.004 0.000 1.020 87 R HN 0.404 nan 8.270 nan 0.000 0.475 88 P HA -0.011 nan 4.420 nan 0.000 0.268 88 P C -0.680 176.661 177.300 0.067 0.000 1.204 88 P CA 0.083 63.190 63.100 0.012 0.000 0.768 88 P CB 0.875 32.689 31.700 0.191 0.000 0.842 89 T N 1.137 115.728 114.554 0.062 0.000 2.828 89 T HA 0.217 4.564 4.350 -0.005 0.000 0.290 89 T C -1.819 172.942 174.700 0.101 0.000 1.019 89 T CA -1.599 60.540 62.100 0.065 0.000 1.031 89 T CB 0.250 69.146 68.868 0.046 0.000 1.001 89 T HN 0.142 nan 8.240 nan 0.000 0.531 90 P HA -0.052 nan 4.420 nan 0.000 0.216 90 P C 1.175 178.528 177.300 0.088 0.000 1.150 90 P CA 0.919 64.066 63.100 0.079 0.000 0.837 90 P CB 0.045 31.779 31.700 0.056 0.000 0.786 91 D N -0.284 120.166 120.400 0.084 0.000 2.117 91 D HA -0.157 4.480 4.640 -0.005 0.000 0.197 91 D C 1.804 178.178 176.300 0.123 0.000 0.987 91 D CA 1.142 55.193 54.000 0.086 0.000 0.829 91 D CB -0.274 40.570 40.800 0.072 0.000 0.961 91 D HN 0.365 nan 8.370 nan 0.000 0.460 92 E N 0.793 121.094 120.200 0.169 0.000 2.051 92 E HA -0.099 4.248 4.350 -0.005 0.000 0.192 92 E C 2.507 179.282 176.600 0.291 0.000 0.991 92 E CA 0.374 56.949 56.400 0.292 0.000 0.799 92 E CB -0.157 29.758 29.700 0.358 0.000 0.748 92 E HN 0.243 nan 8.360 nan 0.000 0.449 93 L N 1.301 122.672 121.223 0.247 0.000 2.127 93 L HA -0.208 4.129 4.340 -0.005 0.000 0.211 93 L C 2.557 179.468 176.870 0.069 0.000 1.089 93 L CA 0.841 55.770 54.840 0.148 0.000 0.757 93 L CB -0.367 41.775 42.059 0.139 0.000 0.899 93 L HN 0.133 nan 8.230 nan 0.000 0.434 94 E N 0.270 120.519 120.200 0.083 0.000 2.058 94 E HA -0.237 4.110 4.350 -0.005 0.000 0.194 94 E C 2.281 178.915 176.600 0.056 0.000 0.997 94 E CA 1.511 57.950 56.400 0.064 0.000 0.801 94 E CB -0.184 29.556 29.700 0.066 0.000 0.746 94 E HN 0.464 nan 8.360 nan 0.000 0.450 95 A N 0.684 123.539 122.820 0.058 0.000 1.986 95 A HA -0.177 4.140 4.320 -0.005 0.000 0.220 95 A C 2.585 180.159 177.584 -0.016 0.000 1.171 95 A CA 1.707 53.767 52.037 0.037 0.000 0.640 95 A CB -0.591 18.448 19.000 0.066 0.000 0.811 95 A HN 0.162 nan 8.150 nan 0.000 0.451 96 V N -0.407 119.452 119.914 -0.092 0.000 2.323 96 V HA -0.233 3.884 4.120 -0.005 0.000 0.244 96 V C 2.568 178.765 176.094 0.171 0.000 1.041 96 V CA 2.068 64.328 62.300 -0.067 0.000 1.025 96 V CB -0.812 30.897 31.823 -0.190 0.000 0.656 96 V HN 0.521 nan 8.190 nan 0.000 0.451 97 R N 0.582 121.149 120.500 0.112 0.000 2.083 97 R HA -0.211 4.126 4.340 -0.005 0.000 0.237 97 R C 2.620 179.003 176.300 0.138 0.000 1.137 97 R CA 2.269 58.446 56.100 0.129 0.000 0.951 97 R CB -0.516 29.826 30.300 0.071 0.000 0.851 97 R HN 0.592 nan 8.270 nan 0.000 0.434 98 K N 0.222 120.685 120.400 0.105 0.000 2.097 98 K HA -0.192 4.125 4.320 -0.005 0.000 0.205 98 K C 1.771 178.426 176.600 0.093 0.000 1.050 98 K CA 1.618 57.961 56.287 0.094 0.000 0.938 98 K CB -1.118 31.430 32.500 0.080 0.000 0.718 98 K HN 0.314 nan 8.250 nan 0.000 0.442 99 Y N -0.098 120.155 120.300 -0.078 0.000 2.181 99 Y HA -0.020 4.527 4.550 -0.006 0.000 0.288 99 Y C 1.646 177.342 175.900 -0.340 0.000 1.146 99 Y CA 1.495 59.453 58.100 -0.235 0.000 1.164 99 Y CB -0.169 38.068 38.460 -0.371 0.000 0.982 99 Y HN 0.224 nan 8.280 nan 0.000 0.515 100 F N 0.750 120.654 119.950 -0.077 0.000 2.765 100 F HA 0.096 4.619 4.527 -0.006 0.000 0.302 100 F C 0.691 176.462 175.800 -0.050 0.000 1.111 100 F CA 0.255 58.158 58.000 -0.161 0.000 1.359 100 F CB -0.342 38.586 39.000 -0.119 0.000 1.097 100 F HN -0.020 nan 8.300 nan 0.000 0.577 101 Q N 0.550 120.430 119.800 0.132 0.000 2.416 101 Q HA -0.254 4.083 4.340 -0.005 0.000 0.319 101 Q C 1.103 177.214 176.000 0.184 0.000 1.318 101 Q CA 0.177 56.085 55.803 0.175 0.000 0.915 101 Q CB -1.974 26.937 28.738 0.288 0.000 1.184 101 Q HN 0.576 nan 8.270 nan 0.000 0.444 102 L N -0.405 120.902 121.223 0.140 0.000 2.447 102 L HA -0.179 4.158 4.340 -0.005 0.000 0.225 102 L C 1.632 178.525 176.870 0.038 0.000 1.148 102 L CA 0.972 55.861 54.840 0.083 0.000 0.808 102 L CB -0.229 41.859 42.059 0.049 0.000 0.928 102 L HN 0.281 nan 8.230 nan 0.000 0.448 103 D N -0.387 120.037 120.400 0.040 0.000 2.224 103 D HA -0.036 4.601 4.640 -0.005 0.000 0.205 103 D C 0.785 177.062 176.300 -0.038 0.000 0.965 103 D CA 0.518 54.517 54.000 -0.001 0.000 0.852 103 D CB 0.129 40.932 40.800 0.004 0.000 0.947 103 D HN 0.024 nan 8.370 nan 0.000 0.494 104 V N 1.834 121.735 119.914 -0.022 0.000 2.439 104 V HA 0.064 4.181 4.120 -0.005 0.000 0.271 104 V C 0.474 176.495 176.094 -0.123 0.000 1.040 104 V CA 0.050 62.267 62.300 -0.138 0.000 1.002 104 V CB 0.964 32.669 31.823 -0.196 0.000 1.000 104 V HN -0.017 nan 8.190 nan 0.000 0.477 105 T N 7.068 121.504 114.554 -0.196 0.000 2.729 105 T HA 0.299 4.646 4.350 -0.005 0.000 0.296 105 T C 1.307 175.893 174.700 -0.191 0.000 0.928 105 T CA -0.313 61.687 62.100 -0.167 0.000 1.045 105 T CB 0.941 69.704 68.868 -0.176 0.000 0.902 105 T HN 0.436 nan 8.240 nan 0.000 0.500 106 L N 2.338 123.495 121.223 -0.110 0.000 2.056 106 L HA -0.091 4.246 4.340 -0.005 0.000 0.207 106 L C 2.853 179.642 176.870 -0.135 0.000 1.078 106 L CA 1.194 55.990 54.840 -0.073 0.000 0.749 106 L CB -0.653 41.360 42.059 -0.076 0.000 0.901 106 L HN 0.799 nan 8.230 nan 0.000 0.433 107 A N -0.619 122.098 122.820 -0.172 0.000 1.917 107 A HA -0.254 4.063 4.320 -0.005 0.000 0.219 107 A C 2.196 179.728 177.584 -0.087 0.000 1.182 107 A CA 1.479 53.436 52.037 -0.134 0.000 0.633 107 A CB -0.379 18.548 19.000 -0.123 0.000 0.819 107 A HN 0.427 nan 8.150 nan 0.000 0.448 108 Q N -0.403 119.299 119.800 -0.164 0.000 2.079 108 Q HA -0.051 4.286 4.340 -0.005 0.000 0.200 108 Q C 2.243 178.070 176.000 -0.289 0.000 0.974 108 Q CA 1.218 56.895 55.803 -0.210 0.000 0.840 108 Q CB -0.461 28.117 28.738 -0.267 0.000 0.898 108 Q HN 0.731 nan 8.270 nan 0.000 0.430 109 L N -0.693 120.250 121.223 -0.467 0.000 2.056 109 L HA -0.191 4.146 4.340 -0.005 0.000 0.207 109 L C 2.352 178.621 176.870 -1.003 0.000 1.078 109 L CA 1.107 55.354 54.840 -0.988 0.000 0.749 109 L CB -0.558 40.727 42.059 -1.290 0.000 0.901 109 L HN 0.158 nan 8.230 nan 0.000 0.433 110 Y N -0.853 119.129 120.300 -0.529 0.000 2.224 110 Y HA -0.286 4.261 4.550 -0.005 0.000 0.289 110 Y C 2.852 178.728 175.900 -0.039 0.000 1.146 110 Y CA 1.559 59.621 58.100 -0.065 0.000 1.182 110 Y CB -0.686 37.861 38.460 0.145 0.000 0.983 110 Y HN 0.253 nan 8.280 nan 0.000 0.524 111 H N -0.852 118.220 119.070 0.003 0.000 2.293 111 H HA -0.232 4.322 4.556 -0.004 0.000 0.300 111 H C 2.219 177.507 175.328 -0.067 0.000 1.082 111 H CA 2.269 58.311 56.048 -0.010 0.000 1.308 111 H CB -0.491 29.246 29.762 -0.041 0.000 1.375 111 H HN 0.473 nan 8.280 nan 0.000 0.495 112 H N 0.043 119.067 119.070 -0.076 0.000 2.290 112 H HA -0.177 4.376 4.556 -0.004 0.000 0.298 112 H C 2.184 177.434 175.328 -0.130 0.000 1.087 112 H CA 2.537 58.504 56.048 -0.135 0.000 1.291 112 H CB -0.501 29.086 29.762 -0.292 0.000 1.369 112 H HN 0.346 nan 8.280 nan 0.000 0.492 113 W N 0.417 121.479 121.300 -0.398 0.000 2.388 113 W HA 0.074 4.732 4.660 -0.003 0.000 0.294 113 W C 2.764 179.033 176.519 -0.417 0.000 1.212 113 W CA 1.104 58.052 57.345 -0.661 0.000 1.271 113 W CB -1.291 27.272 29.460 -1.496 0.000 1.126 113 W HN 0.436 nan 8.180 nan 0.000 0.535 114 G N -0.274 108.532 108.800 0.010 0.000 2.422 114 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 114 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 114 G C 1.731 176.634 174.900 0.005 0.000 1.140 114 G CA 1.432 46.630 45.100 0.163 0.000 0.775 114 G HN 0.288 nan 8.290 nan 0.000 0.545 115 S N 0.188 115.796 115.700 -0.154 0.000 2.402 115 S HA -0.087 4.380 4.470 -0.005 0.000 0.229 115 S C 2.241 176.786 174.600 -0.092 0.000 1.021 115 S CA 1.894 59.992 58.200 -0.171 0.000 0.974 115 S CB -0.193 62.859 63.200 -0.247 0.000 0.800 115 S HN 0.598 nan 8.310 nan 0.000 0.484 116 V N -1.729 118.122 119.914 -0.105 0.000 3.578 116 V HA 0.450 4.567 4.120 -0.005 0.000 0.290 116 V C -0.107 176.034 176.094 0.080 0.000 1.376 116 V CA 0.201 62.478 62.300 -0.039 0.000 1.083 116 V CB 0.160 31.917 31.823 -0.110 0.000 0.911 116 V HN 0.337 nan 8.190 nan 0.000 0.433 117 D N 0.043 120.538 120.400 0.158 0.000 2.386 117 D HA 0.302 4.939 4.640 -0.005 0.000 0.247 117 D C 0.982 177.456 176.300 0.290 0.000 1.336 117 D CA 0.475 54.657 54.000 0.302 0.000 0.976 117 D CB 1.996 43.124 40.800 0.546 0.000 1.257 117 D HN -0.006 nan 8.370 nan 0.000 0.570 118 S N 2.827 118.657 115.700 0.216 0.000 2.374 118 S HA -0.299 4.168 4.470 -0.005 0.000 0.227 118 S C 1.710 176.424 174.600 0.189 0.000 1.037 118 S CA 1.865 60.165 58.200 0.167 0.000 1.024 118 S CB -0.255 63.020 63.200 0.125 0.000 0.861 118 S HN 0.687 nan 8.310 nan 0.000 0.456 119 H N -0.155 118.996 119.070 0.135 0.000 2.321 119 H HA -0.048 4.505 4.556 -0.005 0.000 0.300 119 H C 1.761 177.176 175.328 0.146 0.000 1.087 119 H CA 2.166 58.258 56.048 0.074 0.000 1.319 119 H CB -0.880 28.828 29.762 -0.089 0.000 1.379 119 H HN 0.516 nan 8.280 nan 0.000 0.501 120 F N 0.978 120.950 119.950 0.036 0.000 2.126 120 F HA -0.239 4.285 4.527 -0.005 0.000 0.299 120 F C 2.628 178.376 175.800 -0.086 0.000 1.096 120 F CA 1.939 59.901 58.000 -0.063 0.000 1.255 120 F CB -0.411 38.622 39.000 0.055 0.000 0.997 120 F HN 0.280 nan 8.300 nan 0.000 0.479 121 Q N 1.035 120.960 119.800 0.209 0.000 1.967 121 Q HA -0.318 4.019 4.340 -0.005 0.000 0.210 121 Q C 2.242 178.239 176.000 -0.006 0.000 1.005 121 Q CA 2.960 58.842 55.803 0.131 0.000 0.862 121 Q CB -0.629 28.177 28.738 0.115 0.000 0.939 121 Q HN 0.703 nan 8.270 nan 0.000 0.417 122 E N -1.057 119.119 120.200 -0.040 0.000 2.017 122 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 122 E C 2.060 178.599 176.600 -0.101 0.000 0.997 122 E CA 1.689 58.061 56.400 -0.047 0.000 0.804 122 E CB -0.705 28.985 29.700 -0.016 0.000 0.757 122 E HN 0.245 nan 8.360 nan 0.000 0.448 123 V N 1.798 121.565 119.914 -0.245 0.000 2.380 123 V HA -0.300 3.817 4.120 -0.005 0.000 0.251 123 V C 2.593 178.576 176.094 -0.185 0.000 1.063 123 V CA 2.051 64.200 62.300 -0.251 0.000 1.055 123 V CB -0.732 30.793 31.823 -0.496 0.000 0.657 123 V HN 0.532 nan 8.190 nan 0.000 0.455 124 A N -0.925 121.663 122.820 -0.387 0.000 2.014 124 A HA -0.163 4.154 4.320 -0.005 0.000 0.218 124 A C 2.350 179.994 177.584 0.099 0.000 1.163 124 A CA 2.004 53.872 52.037 -0.282 0.000 0.652 124 A CB -0.643 17.952 19.000 -0.674 0.000 0.808 124 A HN 0.641 nan 8.150 nan 0.000 0.449 125 Q N -0.927 118.911 119.800 0.062 0.000 2.077 125 Q HA -0.234 4.103 4.340 -0.005 0.000 0.206 125 Q C 2.267 178.287 176.000 0.033 0.000 0.989 125 Q CA 3.158 59.003 55.803 0.070 0.000 0.853 125 Q CB -1.454 27.305 28.738 0.035 0.000 0.907 125 Q HN 0.930 nan 8.270 nan 0.000 0.418 126 K N -0.798 119.618 120.400 0.028 0.000 2.486 126 K HA 0.360 4.678 4.320 -0.005 0.000 0.194 126 K C 0.331 176.611 176.600 -0.533 0.000 1.033 126 K CA 0.736 56.906 56.287 -0.196 0.000 1.004 126 K CB -0.074 32.318 32.500 -0.180 0.000 0.798 126 K HN 0.640 nan 8.250 nan 0.000 0.495 127 F N 1.290 121.251 119.950 0.019 0.000 2.593 127 F HA 0.288 4.812 4.527 -0.005 0.000 0.336 127 F C 0.118 176.007 175.800 0.150 0.000 1.491 127 F CA -1.077 56.953 58.000 0.048 0.000 1.114 127 F CB 0.757 39.765 39.000 0.013 0.000 1.468 127 F HN 0.076 nan 8.300 nan 0.000 0.579 128 Q N -0.241 119.648 119.800 0.148 0.000 2.318 128 Q HA 0.552 4.889 4.340 -0.005 0.000 0.222 128 Q C 1.256 177.259 176.000 0.005 0.000 1.003 128 Q CA 0.174 55.982 55.803 0.009 0.000 0.936 128 Q CB 1.000 29.634 28.738 -0.172 0.000 1.204 128 Q HN 0.696 nan 8.270 nan 0.000 0.524 129 G N -0.534 108.203 108.800 -0.105 0.000 2.148 129 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.254 129 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.254 129 G C -0.151 174.789 174.900 0.067 0.000 0.981 129 G CA 0.056 45.133 45.100 -0.040 0.000 0.670 129 G HN 0.377 nan 8.290 nan 0.000 0.528 130 V N 2.198 122.247 119.914 0.225 0.000 2.353 130 V HA 0.613 4.730 4.120 -0.005 0.000 0.264 130 V C 0.821 177.049 176.094 0.223 0.000 1.049 130 V CA 0.183 62.596 62.300 0.189 0.000 0.896 130 V CB 0.538 32.484 31.823 0.206 0.000 1.025 130 V HN 0.734 nan 8.190 nan 0.000 0.475 131 R N 4.758 125.296 120.500 0.064 0.000 2.950 131 R HA 0.751 5.088 4.340 -0.005 0.000 0.253 131 R C -1.422 174.603 176.300 -0.458 0.000 1.168 131 R CA -1.062 55.018 56.100 -0.033 0.000 1.014 131 R CB 1.204 31.575 30.300 0.119 0.000 1.228 131 R HN 0.321 nan 8.270 nan 0.000 0.487 132 L N 1.876 122.399 121.223 -1.166 0.000 2.307 132 L HA 0.367 4.704 4.340 -0.005 0.000 0.282 132 L C -0.505 175.956 176.870 -0.682 0.000 1.051 132 L CA -0.958 53.233 54.840 -1.082 0.000 0.804 132 L CB 1.402 42.448 42.059 -1.687 0.000 1.197 132 L HN 0.530 nan 8.230 nan 0.000 0.431 133 L N 3.621 124.513 121.223 -0.551 0.000 2.371 133 L HA 0.245 4.582 4.340 -0.005 0.000 0.272 133 L C 0.506 177.088 176.870 -0.479 0.000 1.124 133 L CA -0.095 54.348 54.840 -0.661 0.000 0.816 133 L CB 0.494 42.106 42.059 -0.745 0.000 1.129 133 L HN 0.448 nan 8.230 nan 0.000 0.448 134 R N 3.221 123.457 120.500 -0.439 0.000 2.408 134 R HA 0.260 4.597 4.340 -0.005 0.000 0.308 134 R C -0.487 175.762 176.300 -0.086 0.000 1.210 134 R CA -0.036 55.959 56.100 -0.174 0.000 1.115 134 R CB -0.126 30.137 30.300 -0.061 0.000 1.127 134 R HN 0.598 nan 8.270 nan 0.000 0.523 135 Q N 1.619 121.388 119.800 -0.053 0.000 2.256 135 Q HA 0.139 4.476 4.340 -0.005 0.000 0.232 135 Q C -0.699 175.335 176.000 0.057 0.000 0.965 135 Q CA -0.792 55.050 55.803 0.065 0.000 0.908 135 Q CB 1.130 29.902 28.738 0.058 0.000 1.209 135 Q HN 0.533 nan 8.270 nan 0.000 0.489 136 D N 0.666 121.108 120.400 0.070 0.000 2.390 136 D HA 0.055 4.692 4.640 -0.005 0.000 0.249 136 D C -1.806 174.492 176.300 -0.004 0.000 1.144 136 D CA -1.561 52.459 54.000 0.033 0.000 0.880 136 D CB 1.084 41.902 40.800 0.030 0.000 1.182 136 D HN 0.136 nan 8.370 nan 0.000 0.451 137 P HA -0.202 nan 4.420 nan 0.000 0.216 137 P C 1.291 178.587 177.300 -0.006 0.000 1.154 137 P CA 0.824 63.914 63.100 -0.016 0.000 0.865 137 P CB 0.154 31.842 31.700 -0.020 0.000 0.789 138 I N -0.405 120.187 120.570 0.037 0.000 2.163 138 I HA -0.195 3.972 4.170 -0.005 0.000 0.240 138 I C 2.428 178.519 176.117 -0.043 0.000 1.081 138 I CA 1.620 63.007 61.300 0.145 0.000 1.353 138 I CB -1.500 36.655 38.000 0.258 0.000 1.054 138 I HN 0.121 nan 8.210 nan 0.000 0.407 139 E N 0.244 120.157 120.200 -0.477 0.000 2.058 139 E HA -0.288 4.059 4.350 -0.005 0.000 0.194 139 E C 2.504 178.869 176.600 -0.393 0.000 0.997 139 E CA 1.911 57.576 56.400 -1.225 0.000 0.801 139 E CB -0.125 29.027 29.700 -0.914 0.000 0.746 139 E HN 0.480 nan 8.360 nan 0.000 0.450 140 C N 0.241 119.486 119.300 -0.091 0.000 2.425 140 C HA -0.090 4.367 4.460 -0.005 0.000 0.277 140 C C 2.624 177.732 174.990 0.197 0.000 1.280 140 C CA 0.850 59.967 59.018 0.165 0.000 1.744 140 C CB -1.174 26.633 27.740 0.110 0.000 1.989 140 C HN 0.640 nan 8.230 nan 0.000 0.491 141 L N 0.216 121.446 121.223 0.012 0.000 1.994 141 L HA 0.027 4.364 4.340 -0.005 0.000 0.208 141 L C 1.974 178.742 176.870 -0.169 0.000 1.071 141 L CA 2.321 57.080 54.840 -0.135 0.000 0.745 141 L CB -1.263 40.590 42.059 -0.344 0.000 0.892 141 L HN 0.352 nan 8.230 nan 0.000 0.431 142 F N -0.820 119.221 119.950 0.151 0.000 2.367 142 F HA -0.014 4.510 4.527 -0.005 0.000 0.298 142 F C 2.470 178.380 175.800 0.183 0.000 1.094 142 F CA 0.961 59.088 58.000 0.211 0.000 1.409 142 F CB -0.677 38.530 39.000 0.346 0.000 1.064 142 F HN 0.021 nan 8.300 nan 0.000 0.528 143 S N -0.008 115.864 115.700 0.288 0.000 2.355 143 S HA -0.149 4.318 4.470 -0.005 0.000 0.222 143 S C 1.698 176.223 174.600 -0.124 0.000 1.031 143 S CA 1.197 59.445 58.200 0.081 0.000 0.993 143 S CB -0.596 62.661 63.200 0.095 0.000 0.859 143 S HN 0.271 nan 8.310 nan 0.000 0.453 144 F N 1.061 121.086 119.950 0.125 0.000 2.661 144 F HA 0.222 4.747 4.527 -0.005 0.000 0.298 144 F C 1.761 177.587 175.800 0.044 0.000 1.137 144 F CA 0.224 58.283 58.000 0.097 0.000 1.454 144 F CB -0.380 38.681 39.000 0.101 0.000 1.103 144 F HN 0.152 nan 8.300 nan 0.000 0.577 145 I N -1.394 119.264 120.570 0.148 0.000 2.546 145 I HA -0.262 3.905 4.170 -0.005 0.000 0.255 145 I C 1.647 177.825 176.117 0.102 0.000 1.163 145 I CA 0.674 62.039 61.300 0.108 0.000 1.457 145 I CB -0.268 37.802 38.000 0.116 0.000 1.092 145 I HN 0.167 nan 8.210 nan 0.000 0.434 146 C N 0.198 119.519 119.300 0.036 0.000 2.562 146 C HA 0.009 4.466 4.460 -0.005 0.000 0.266 146 C C 2.883 177.804 174.990 -0.114 0.000 1.382 146 C CA 0.694 59.679 59.018 -0.054 0.000 1.742 146 C CB -1.336 26.339 27.740 -0.108 0.000 1.812 146 C HN 0.594 nan 8.230 nan 0.000 0.559 147 S N 0.395 116.049 115.700 -0.077 0.000 2.489 147 S HA -0.042 4.425 4.470 -0.005 0.000 0.228 147 S C 0.963 175.600 174.600 0.062 0.000 0.995 147 S CA 0.561 58.736 58.200 -0.041 0.000 0.934 147 S CB -0.409 62.843 63.200 0.086 0.000 0.771 147 S HN 0.523 nan 8.310 nan 0.000 0.522 148 S N 0.784 116.544 115.700 0.100 0.000 2.563 148 S HA 0.045 4.512 4.470 -0.005 0.000 0.294 148 S C 0.754 175.450 174.600 0.160 0.000 1.279 148 S CA 0.216 58.513 58.200 0.160 0.000 1.069 148 S CB -0.832 62.521 63.200 0.255 0.000 0.828 148 S HN 0.963 nan 8.310 nan 0.000 0.497 149 C N 5.072 124.466 119.300 0.157 0.000 3.592 149 C HA -0.164 4.293 4.460 -0.005 0.000 0.281 149 C C 0.070 175.117 174.990 0.094 0.000 1.400 149 C CA 0.983 60.084 59.018 0.139 0.000 2.104 149 C CB -2.893 24.972 27.740 0.208 0.000 1.369 149 C HN 0.900 nan 8.230 nan 0.000 0.597 150 N N 0.873 119.609 118.700 0.060 0.000 2.494 150 N HA 0.443 5.180 4.740 -0.005 0.000 0.270 150 N C -1.124 174.398 175.510 0.020 0.000 1.285 150 N CA -0.288 52.773 53.050 0.019 0.000 0.812 150 N CB 1.603 40.074 38.487 -0.028 0.000 1.557 150 N HN 0.738 nan 8.380 nan 0.000 0.487 151 N N 1.415 120.122 118.700 0.010 0.000 2.477 151 N HA 0.292 5.029 4.740 -0.005 0.000 0.284 151 N C 1.299 176.831 175.510 0.037 0.000 1.182 151 N CA -0.420 52.646 53.050 0.027 0.000 0.949 151 N CB 1.380 39.881 38.487 0.023 0.000 1.204 151 N HN 0.562 nan 8.380 nan 0.000 0.526 152 I N 0.426 121.053 120.570 0.094 0.000 2.236 152 I HA -0.345 3.822 4.170 -0.005 0.000 0.249 152 I C 2.355 178.549 176.117 0.129 0.000 1.102 152 I CA 1.962 63.368 61.300 0.177 0.000 1.365 152 I CB -0.486 37.641 38.000 0.211 0.000 1.051 152 I HN 0.736 nan 8.210 nan 0.000 0.420 153 A N 0.578 123.447 122.820 0.082 0.000 1.873 153 A HA -0.223 4.094 4.320 -0.005 0.000 0.215 153 A C 2.444 180.041 177.584 0.023 0.000 1.186 153 A CA 1.664 53.740 52.037 0.064 0.000 0.616 153 A CB -0.563 18.468 19.000 0.051 0.000 0.823 153 A HN 0.330 nan 8.150 nan 0.000 0.442 154 R N -0.339 120.158 120.500 -0.005 0.000 2.075 154 R HA -0.002 4.336 4.340 -0.005 0.000 0.232 154 R C 1.934 178.181 176.300 -0.090 0.000 1.126 154 R CA 1.393 57.471 56.100 -0.037 0.000 0.963 154 R CB -0.375 29.903 30.300 -0.036 0.000 0.858 154 R HN 0.560 nan 8.270 nan 0.000 0.435 155 I N 0.167 120.650 120.570 -0.144 0.000 2.208 155 I HA -0.290 3.877 4.170 -0.005 0.000 0.245 155 I C 1.957 177.886 176.117 -0.314 0.000 1.097 155 I CA 1.658 62.759 61.300 -0.331 0.000 1.363 155 I CB -0.459 37.173 38.000 -0.613 0.000 1.051 155 I HN 0.254 nan 8.210 nan 0.000 0.413 156 T N 0.472 114.947 114.554 -0.132 0.000 2.746 156 T HA -0.130 4.217 4.350 -0.005 0.000 0.267 156 T C 1.914 176.609 174.700 -0.008 0.000 1.039 156 T CA 1.501 63.611 62.100 0.016 0.000 1.142 156 T CB -0.737 68.220 68.868 0.149 0.000 0.866 156 T HN 0.597 nan 8.240 nan 0.000 0.444 157 G N 1.265 110.049 108.800 -0.026 0.000 2.404 157 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.215 157 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.215 157 G C 1.583 176.451 174.900 -0.053 0.000 1.174 157 G CA 0.675 45.757 45.100 -0.030 0.000 0.780 157 G HN 0.401 nan 8.290 nan 0.000 0.537 158 M N 0.094 119.647 119.600 -0.079 0.000 2.080 158 M HA -0.088 4.389 4.480 -0.005 0.000 0.260 158 M C 2.681 178.936 176.300 -0.075 0.000 1.068 158 M CA 1.109 56.358 55.300 -0.084 0.000 1.109 158 M CB -0.519 32.016 32.600 -0.109 0.000 1.342 158 M HN 0.097 nan 8.290 nan 0.000 0.405 159 V N 0.255 120.120 119.914 -0.082 0.000 2.407 159 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 159 V C 2.201 178.283 176.094 -0.019 0.000 1.055 159 V CA 1.980 64.267 62.300 -0.020 0.000 1.049 159 V CB -0.776 31.061 31.823 0.022 0.000 0.662 159 V HN 0.501 nan 8.190 nan 0.000 0.455 160 E N 0.050 120.236 120.200 -0.024 0.000 2.017 160 E HA -0.253 4.095 4.350 -0.005 0.000 0.193 160 E C 2.470 179.009 176.600 -0.101 0.000 0.997 160 E CA 1.356 57.731 56.400 -0.042 0.000 0.804 160 E CB -0.040 29.642 29.700 -0.030 0.000 0.757 160 E HN 0.409 nan 8.360 nan 0.000 0.448 161 R N 0.428 120.870 120.500 -0.097 0.000 2.083 161 R HA -0.158 4.179 4.340 -0.005 0.000 0.237 161 R C 2.548 178.750 176.300 -0.164 0.000 1.137 161 R CA 1.415 57.440 56.100 -0.126 0.000 0.951 161 R CB -0.513 29.735 30.300 -0.086 0.000 0.851 161 R HN 0.271 nan 8.270 nan 0.000 0.434 162 L N -0.173 120.977 121.223 -0.121 0.000 2.013 162 L HA -0.296 4.041 4.340 -0.005 0.000 0.212 162 L C 1.876 178.642 176.870 -0.173 0.000 1.073 162 L CA 1.747 56.527 54.840 -0.100 0.000 0.753 162 L CB -0.243 41.754 42.059 -0.104 0.000 0.890 162 L HN 0.324 nan 8.230 nan 0.000 0.432 163 C N -0.703 118.453 119.300 -0.240 0.000 2.450 163 C HA -0.100 4.357 4.460 -0.005 0.000 0.279 163 C C 2.637 177.395 174.990 -0.387 0.000 1.335 163 C CA 0.653 59.505 59.018 -0.277 0.000 1.749 163 C CB -0.725 26.917 27.740 -0.164 0.000 1.963 163 C HN 0.617 nan 8.230 nan 0.000 0.501 164 Q N 0.973 120.481 119.800 -0.487 0.000 2.050 164 Q HA -0.088 4.249 4.340 -0.005 0.000 0.202 164 Q C 2.358 177.944 176.000 -0.690 0.000 0.980 164 Q CA 1.989 57.287 55.803 -0.842 0.000 0.840 164 Q CB -0.261 28.189 28.738 -0.479 0.000 0.898 164 Q HN 0.676 nan 8.270 nan 0.000 0.424 165 A N -1.097 121.389 122.820 -0.556 0.000 1.929 165 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 165 A C 1.212 178.208 177.584 -0.981 0.000 1.176 165 A CA 1.067 52.633 52.037 -0.786 0.000 0.628 165 A CB -0.205 18.159 19.000 -1.061 0.000 0.816 165 A HN 0.452 nan 8.150 nan 0.000 0.444 166 F N -1.152 118.608 119.950 -0.317 0.000 2.746 166 F HA 0.341 4.865 4.527 -0.005 0.000 0.320 166 F C 1.318 177.005 175.800 -0.189 0.000 1.097 166 F CA -0.118 57.734 58.000 -0.247 0.000 1.195 166 F CB 0.393 39.220 39.000 -0.289 0.000 1.056 166 F HN 0.219 nan 8.300 nan 0.000 0.562 167 G N 0.709 109.473 108.800 -0.059 0.000 2.437 167 G HA2 0.535 4.492 3.960 -0.005 0.000 0.319 167 G HA3 0.535 4.492 3.960 -0.005 0.000 0.319 167 G C -2.832 172.166 174.900 0.164 0.000 1.158 167 G CA -1.666 43.447 45.100 0.023 0.000 0.899 167 G HN -0.242 nan 8.290 nan 0.000 0.502 168 P HA 0.163 nan 4.420 nan 0.000 0.271 168 P C -0.076 177.250 177.300 0.044 0.000 1.216 168 P CA -0.349 62.810 63.100 0.098 0.000 0.771 168 P CB 0.661 32.396 31.700 0.058 0.000 0.864 169 R N 3.398 123.854 120.500 -0.073 0.000 2.442 169 R HA 0.187 4.524 4.340 -0.005 0.000 0.291 169 R C 0.516 176.691 176.300 -0.207 0.000 1.069 169 R CA -0.023 55.845 56.100 -0.388 0.000 1.022 169 R CB 0.010 30.161 30.300 -0.248 0.000 0.976 169 R HN 0.516 nan 8.270 nan 0.000 0.443 170 L N 4.610 125.706 121.223 -0.211 0.000 2.639 170 L HA 0.310 4.647 4.340 -0.005 0.000 0.183 170 L C 0.379 177.198 176.870 -0.085 0.000 1.308 170 L CA 0.071 54.856 54.840 -0.092 0.000 0.875 170 L CB -0.095 41.941 42.059 -0.039 0.000 1.189 170 L HN 0.619 nan 8.230 nan 0.000 0.523 171 I N -3.654 116.876 120.570 -0.065 0.000 3.195 171 I HA 0.428 4.595 4.170 -0.005 0.000 0.313 171 I C -0.875 175.233 176.117 -0.015 0.000 1.237 171 I CA -0.662 60.602 61.300 -0.060 0.000 0.963 171 I CB 1.859 39.807 38.000 -0.086 0.000 1.278 171 I HN 0.053 nan 8.210 nan 0.000 0.460 172 Q N 1.798 121.577 119.800 -0.035 0.000 2.331 172 Q HA 0.681 5.019 4.340 -0.005 0.000 0.267 172 Q C -2.063 173.895 176.000 -0.070 0.000 1.006 172 Q CA -0.804 54.986 55.803 -0.021 0.000 0.818 172 Q CB 1.812 30.527 28.738 -0.039 0.000 1.276 172 Q HN 0.702 nan 8.270 nan 0.000 0.450 173 L N 4.796 125.962 121.223 -0.095 0.000 2.349 173 L HA 0.394 4.731 4.340 -0.005 0.000 0.278 173 L C 0.134 176.904 176.870 -0.167 0.000 0.996 173 L CA 0.397 55.061 54.840 -0.293 0.000 0.825 173 L CB 1.272 42.835 42.059 -0.827 0.000 1.243 173 L HN 0.890 nan 8.230 nan 0.000 0.412 174 D N 1.577 121.930 120.400 -0.077 0.000 3.528 174 D HA -0.280 4.358 4.640 -0.005 0.000 0.163 174 D C 0.168 176.469 176.300 0.001 0.000 1.069 174 D CA 2.002 56.009 54.000 0.011 0.000 1.082 174 D CB -0.030 40.840 40.800 0.117 0.000 0.538 174 D HN 0.824 nan 8.370 nan 0.000 0.579 175 D N 0.772 121.189 120.400 0.028 0.000 2.395 175 D HA 0.239 4.876 4.640 -0.005 0.000 0.226 175 D C 0.031 176.325 176.300 -0.010 0.000 1.146 175 D CA -0.039 53.962 54.000 0.000 0.000 0.830 175 D CB -0.012 40.787 40.800 -0.002 0.000 0.958 175 D HN 0.095 nan 8.370 nan 0.000 0.501 176 V N 0.650 120.563 119.914 -0.002 0.000 2.384 176 V HA 0.345 4.462 4.120 -0.005 0.000 0.287 176 V C 0.124 176.141 176.094 -0.129 0.000 1.020 176 V CA -0.548 61.697 62.300 -0.091 0.000 0.850 176 V CB 1.666 33.430 31.823 -0.098 0.000 0.987 176 V HN 0.074 nan 8.190 nan 0.000 0.436 177 T N 5.373 119.840 114.554 -0.144 0.000 2.753 177 T HA 0.503 4.850 4.350 -0.005 0.000 0.297 177 T C -0.548 174.055 174.700 -0.161 0.000 0.981 177 T CA -0.146 61.896 62.100 -0.098 0.000 0.956 177 T CB 0.101 68.950 68.868 -0.032 0.000 0.936 177 T HN 0.383 nan 8.240 nan 0.000 0.463 178 Y N 2.315 122.546 120.300 -0.116 0.000 2.309 178 Y HA 0.365 4.912 4.550 -0.004 0.000 0.327 178 Y C 0.906 176.681 175.900 -0.207 0.000 1.172 178 Y CA -0.155 57.898 58.100 -0.078 0.000 1.280 178 Y CB 0.600 39.006 38.460 -0.091 0.000 1.234 178 Y HN 0.646 nan 8.280 nan 0.000 0.512 179 H N -0.028 119.086 119.070 0.072 0.000 2.637 179 H HA 0.511 5.064 4.556 -0.005 0.000 0.363 179 H C 0.271 175.635 175.328 0.061 0.000 1.131 179 H CA -0.624 55.444 56.048 0.033 0.000 1.183 179 H CB 1.527 31.269 29.762 -0.033 0.000 1.637 179 H HN 0.855 nan 8.280 nan 0.000 0.531 180 G N 1.101 109.996 108.800 0.159 0.000 2.572 180 G HA2 0.210 4.167 3.960 -0.005 0.000 0.261 180 G HA3 0.210 4.167 3.960 -0.005 0.000 0.261 180 G C -0.651 174.351 174.900 0.170 0.000 1.197 180 G CA -0.402 44.792 45.100 0.155 0.000 0.870 180 G HN 0.481 nan 8.290 nan 0.000 0.548 181 F N 1.302 121.303 119.950 0.086 0.000 2.471 181 F HA 0.364 4.888 4.527 -0.005 0.000 0.353 181 F C -1.470 174.369 175.800 0.065 0.000 1.113 181 F CA -1.474 56.575 58.000 0.081 0.000 1.262 181 F CB 0.806 39.863 39.000 0.095 0.000 1.146 181 F HN 0.179 nan 8.300 nan 0.000 0.578 182 P HA 0.047 nan 4.420 nan 0.000 0.267 182 P C -1.034 176.277 177.300 0.018 0.000 1.200 182 P CA -0.090 62.888 63.100 -0.203 0.000 0.772 182 P CB 0.527 31.992 31.700 -0.391 0.000 0.855 183 S N 2.041 117.756 115.700 0.024 0.000 2.645 183 S HA 0.233 4.700 4.470 -0.005 0.000 0.266 183 S C 1.281 175.879 174.600 -0.003 0.000 1.258 183 S CA -0.643 57.596 58.200 0.066 0.000 0.990 183 S CB 0.175 63.411 63.200 0.060 0.000 0.967 183 S HN 0.313 nan 8.310 nan 0.000 0.556 184 L N 0.449 121.702 121.223 0.051 0.000 2.046 184 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 184 L C 2.885 179.741 176.870 -0.023 0.000 1.077 184 L CA 1.428 56.287 54.840 0.031 0.000 0.747 184 L CB -0.662 41.473 42.059 0.126 0.000 0.896 184 L HN 0.699 nan 8.230 nan 0.000 0.432 185 Q N -0.257 119.544 119.800 0.002 0.000 2.061 185 Q HA -0.201 4.136 4.340 -0.005 0.000 0.204 185 Q C 2.331 178.304 176.000 -0.045 0.000 0.984 185 Q CA 2.103 57.901 55.803 -0.007 0.000 0.846 185 Q CB -0.629 28.119 28.738 0.016 0.000 0.902 185 Q HN 0.525 nan 8.270 nan 0.000 0.421 186 A N 0.279 123.065 122.820 -0.056 0.000 1.865 186 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 186 A C 2.076 179.497 177.584 -0.272 0.000 1.191 186 A CA 1.468 53.457 52.037 -0.081 0.000 0.623 186 A CB -0.882 18.105 19.000 -0.022 0.000 0.826 186 A HN 0.369 nan 8.150 nan 0.000 0.444 187 L N -0.981 120.023 121.223 -0.365 0.000 2.191 187 L HA -0.158 4.179 4.340 -0.005 0.000 0.212 187 L C 2.807 179.471 176.870 -0.343 0.000 1.103 187 L CA 0.872 55.392 54.840 -0.532 0.000 0.769 187 L CB -0.417 41.240 42.059 -0.669 0.000 0.908 187 L HN 0.473 nan 8.230 nan 0.000 0.438 188 A N 0.066 122.770 122.820 -0.192 0.000 2.132 188 A HA 0.200 4.517 4.320 -0.005 0.000 0.213 188 A C 1.514 179.048 177.584 -0.083 0.000 1.154 188 A CA 0.507 52.486 52.037 -0.096 0.000 0.753 188 A CB -0.692 18.288 19.000 -0.033 0.000 0.826 188 A HN 0.341 nan 8.150 nan 0.000 0.469 189 G N 1.015 109.755 108.800 -0.101 0.000 2.760 189 G HA2 0.310 4.267 3.960 -0.005 0.000 0.236 189 G HA3 0.310 4.267 3.960 -0.005 0.000 0.236 189 G C -2.235 172.648 174.900 -0.028 0.000 1.243 189 G CA -0.407 44.666 45.100 -0.046 0.000 0.850 189 G HN 0.289 nan 8.290 nan 0.000 0.595 190 P HA 0.187 nan 4.420 nan 0.000 0.276 190 P C -0.183 177.143 177.300 0.043 0.000 1.235 190 P CA 0.098 63.209 63.100 0.018 0.000 0.772 190 P CB 0.957 32.670 31.700 0.022 0.000 0.871 191 E N -0.203 120.018 120.200 0.036 0.000 3.628 191 E HA -0.161 4.186 4.350 -0.005 0.000 0.309 191 E C 0.978 177.646 176.600 0.114 0.000 0.839 191 E CA 0.183 56.621 56.400 0.063 0.000 1.123 191 E CB -1.951 27.790 29.700 0.068 0.000 1.568 191 E HN 0.198 nan 8.360 nan 0.000 0.440 192 V N 0.584 120.526 119.914 0.045 0.000 2.287 192 V HA -0.313 3.804 4.120 -0.005 0.000 0.248 192 V C 2.485 178.594 176.094 0.025 0.000 1.053 192 V CA 2.636 64.918 62.300 -0.029 0.000 1.027 192 V CB -0.415 31.187 31.823 -0.367 0.000 0.646 192 V HN 0.386 nan 8.190 nan 0.000 0.447 193 E N 0.440 120.636 120.200 -0.006 0.000 2.021 193 E HA -0.302 4.045 4.350 -0.005 0.000 0.200 193 E C 2.248 178.882 176.600 0.057 0.000 1.015 193 E CA 1.835 58.240 56.400 0.009 0.000 0.824 193 E CB -0.385 29.313 29.700 -0.004 0.000 0.762 193 E HN 0.515 nan 8.360 nan 0.000 0.454 194 A N 1.030 123.888 122.820 0.063 0.000 1.927 194 A HA -0.286 4.031 4.320 -0.005 0.000 0.220 194 A C 2.214 179.867 177.584 0.115 0.000 1.185 194 A CA 2.068 54.142 52.037 0.062 0.000 0.639 194 A CB -1.087 17.936 19.000 0.038 0.000 0.820 194 A HN 0.546 nan 8.150 nan 0.000 0.451 195 H N 0.004 119.113 119.070 0.066 0.000 2.293 195 H HA -0.004 4.549 4.556 -0.005 0.000 0.300 195 H C 1.939 177.323 175.328 0.093 0.000 1.082 195 H CA 1.885 57.992 56.048 0.099 0.000 1.308 195 H CB -0.477 29.431 29.762 0.244 0.000 1.375 195 H HN 0.413 nan 8.280 nan 0.000 0.495 196 L N 0.077 121.457 121.223 0.262 0.000 2.079 196 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 196 L C 2.906 179.822 176.870 0.077 0.000 1.081 196 L CA 1.156 56.072 54.840 0.127 0.000 0.752 196 L CB -0.274 41.807 42.059 0.038 0.000 0.896 196 L HN 0.195 nan 8.230 nan 0.000 0.433 197 R N -0.087 120.453 120.500 0.067 0.000 2.120 197 R HA -0.145 4.192 4.340 -0.005 0.000 0.234 197 R C 2.227 178.546 176.300 0.033 0.000 1.123 197 R CA 1.081 57.199 56.100 0.030 0.000 0.975 197 R CB -0.083 30.230 30.300 0.022 0.000 0.866 197 R HN 0.305 nan 8.270 nan 0.000 0.446 198 K N 0.374 120.810 120.400 0.061 0.000 2.288 198 K HA -0.034 4.283 4.320 -0.005 0.000 0.201 198 K C 1.547 178.171 176.600 0.040 0.000 1.048 198 K CA 0.773 57.083 56.287 0.039 0.000 0.956 198 K CB 0.129 32.643 32.500 0.024 0.000 0.746 198 K HN 0.197 nan 8.250 nan 0.000 0.461 199 L N -0.281 120.980 121.223 0.062 0.000 2.599 199 L HA 0.085 4.422 4.340 -0.005 0.000 0.230 199 L C 1.082 177.949 176.870 -0.006 0.000 1.141 199 L CA 0.355 55.210 54.840 0.025 0.000 0.877 199 L CB -0.018 42.053 42.059 0.020 0.000 1.009 199 L HN 0.395 nan 8.230 nan 0.000 0.447 200 G N -0.124 108.672 108.800 -0.007 0.000 2.176 200 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.253 200 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.253 200 G C 0.549 175.417 174.900 -0.054 0.000 0.979 200 G CA 0.052 45.136 45.100 -0.027 0.000 0.641 200 G HN 0.218 nan 8.290 nan 0.000 0.530 201 L N 1.266 122.455 121.223 -0.057 0.000 2.633 201 L HA 0.386 4.723 4.340 -0.005 0.000 0.235 201 L C 2.327 179.096 176.870 -0.168 0.000 1.163 201 L CA 1.932 56.711 54.840 -0.102 0.000 0.859 201 L CB -1.069 40.946 42.059 -0.073 0.000 0.973 201 L HN 1.311 nan 8.230 nan 0.000 0.451 202 G N 0.186 108.915 108.800 -0.118 0.000 2.581 202 G HA2 -0.458 3.499 3.960 -0.005 0.000 0.291 202 G HA3 -0.458 3.499 3.960 -0.005 0.000 0.291 202 G C 0.737 175.557 174.900 -0.132 0.000 1.277 202 G CA 0.741 45.769 45.100 -0.121 0.000 0.959 202 G HN 0.479 nan 8.290 nan 0.000 0.554 203 Y N 0.647 120.931 120.300 -0.027 0.000 2.465 203 Y HA 0.009 4.556 4.550 -0.005 0.000 0.289 203 Y C 2.721 178.546 175.900 -0.126 0.000 1.150 203 Y CA 1.795 59.843 58.100 -0.088 0.000 1.293 203 Y CB -0.567 37.849 38.460 -0.074 0.000 0.977 203 Y HN 0.468 nan 8.280 nan 0.000 0.556 204 R N 0.895 121.186 120.500 -0.349 0.000 2.189 204 R HA 0.025 4.362 4.340 -0.005 0.000 0.223 204 R C 2.560 178.866 176.300 0.009 0.000 1.092 204 R CA 0.807 56.864 56.100 -0.073 0.000 0.989 204 R CB -0.452 29.744 30.300 -0.173 0.000 0.876 204 R HN 0.504 nan 8.270 nan 0.000 0.457 205 A N 1.753 124.542 122.820 -0.052 0.000 1.917 205 A HA -0.239 4.078 4.320 -0.005 0.000 0.219 205 A C 2.172 179.748 177.584 -0.014 0.000 1.182 205 A CA 1.602 53.626 52.037 -0.022 0.000 0.633 205 A CB -0.506 18.480 19.000 -0.023 0.000 0.819 205 A HN 0.271 nan 8.150 nan 0.000 0.448 206 R N -2.006 118.452 120.500 -0.069 0.000 2.081 206 R HA -0.172 4.165 4.340 -0.005 0.000 0.235 206 R C 1.888 178.175 176.300 -0.023 0.000 1.131 206 R CA 1.803 57.845 56.100 -0.096 0.000 0.960 206 R CB -0.404 29.773 30.300 -0.205 0.000 0.856 206 R HN 0.553 nan 8.270 nan 0.000 0.436 207 Y N -0.002 120.365 120.300 0.111 0.000 2.242 207 Y HA -0.148 4.399 4.550 -0.005 0.000 0.291 207 Y C 2.325 178.326 175.900 0.170 0.000 1.137 207 Y CA 0.816 58.992 58.100 0.126 0.000 1.181 207 Y CB -0.616 37.925 38.460 0.134 0.000 0.989 207 Y HN -0.128 nan 8.280 nan 0.000 0.527 208 V N -1.115 118.996 119.914 0.328 0.000 2.255 208 V HA -0.312 3.805 4.120 -0.005 0.000 0.247 208 V C 2.559 178.795 176.094 0.236 0.000 1.051 208 V CA 2.152 64.669 62.300 0.362 0.000 1.018 208 V CB -1.089 30.825 31.823 0.152 0.000 0.641 208 V HN 0.409 nan 8.190 nan 0.000 0.445 209 S N -0.395 115.357 115.700 0.087 0.000 2.348 209 S HA -0.200 4.267 4.470 -0.005 0.000 0.221 209 S C 2.173 176.827 174.600 0.091 0.000 1.033 209 S CA 1.724 59.937 58.200 0.023 0.000 1.010 209 S CB -0.461 62.730 63.200 -0.014 0.000 0.891 209 S HN 0.618 nan 8.310 nan 0.000 0.442 210 A N 0.550 123.444 122.820 0.124 0.000 1.908 210 A HA -0.072 4.245 4.320 -0.005 0.000 0.218 210 A C 2.444 180.123 177.584 0.159 0.000 1.181 210 A CA 2.299 54.413 52.037 0.129 0.000 0.627 210 A CB -1.199 17.892 19.000 0.151 0.000 0.818 210 A HN 0.563 nan 8.150 nan 0.000 0.445 211 S N -0.635 115.207 115.700 0.237 0.000 2.383 211 S HA 0.066 4.533 4.470 -0.005 0.000 0.227 211 S C 2.279 177.068 174.600 0.315 0.000 1.026 211 S CA 0.965 59.301 58.200 0.227 0.000 0.981 211 S CB -0.383 62.910 63.200 0.156 0.000 0.818 211 S HN 0.787 nan 8.310 nan 0.000 0.472 212 A N 2.020 125.089 122.820 0.414 0.000 1.877 212 A HA -0.130 4.188 4.320 -0.005 0.000 0.216 212 A C 2.146 179.823 177.584 0.155 0.000 1.186 212 A CA 1.390 53.614 52.037 0.312 0.000 0.620 212 A CB -0.467 18.555 19.000 0.037 0.000 0.822 212 A HN 0.415 nan 8.150 nan 0.000 0.443 213 R N -0.695 119.862 120.500 0.095 0.000 2.075 213 R HA -0.024 4.313 4.340 -0.005 0.000 0.232 213 R C 2.503 178.820 176.300 0.029 0.000 1.126 213 R CA 1.108 57.236 56.100 0.047 0.000 0.963 213 R CB -0.452 29.866 30.300 0.029 0.000 0.858 213 R HN 0.516 nan 8.270 nan 0.000 0.435 214 A N 1.287 124.127 122.820 0.034 0.000 1.902 214 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 214 A C 2.135 179.666 177.584 -0.090 0.000 1.181 214 A CA 1.278 53.298 52.037 -0.030 0.000 0.623 214 A CB -0.494 18.493 19.000 -0.022 0.000 0.818 214 A HN 0.181 nan 8.150 nan 0.000 0.443 215 I N -1.248 119.313 120.570 -0.014 0.000 2.179 215 I HA -0.212 3.955 4.170 -0.005 0.000 0.242 215 I C 2.384 178.496 176.117 -0.008 0.000 1.088 215 I CA 1.018 62.307 61.300 -0.019 0.000 1.357 215 I CB -0.272 37.855 38.000 0.213 0.000 1.051 215 I HN 0.270 nan 8.210 nan 0.000 0.409 216 L N 0.431 121.679 121.223 0.042 0.000 2.109 216 L HA -0.116 4.222 4.340 -0.005 0.000 0.207 216 L C 1.903 178.772 176.870 -0.002 0.000 1.086 216 L CA 1.899 56.761 54.840 0.036 0.000 0.760 216 L CB -0.468 41.620 42.059 0.049 0.000 0.910 216 L HN 0.196 nan 8.230 nan 0.000 0.437 217 E N -1.669 118.519 120.200 -0.020 0.000 2.501 217 E HA 0.063 4.410 4.350 -0.005 0.000 0.201 217 E C 0.827 177.391 176.600 -0.061 0.000 1.016 217 E CA 0.100 56.481 56.400 -0.030 0.000 0.920 217 E CB 0.485 30.175 29.700 -0.017 0.000 1.023 217 E HN 0.508 nan 8.360 nan 0.000 0.474 218 E N -0.610 119.525 120.200 -0.109 0.000 2.614 218 E HA 0.047 4.394 4.350 -0.005 0.000 0.201 218 E C 1.205 177.651 176.600 -0.257 0.000 0.889 218 E CA 0.063 56.371 56.400 -0.152 0.000 1.564 218 E CB 0.569 30.181 29.700 -0.146 0.000 1.623 218 E HN -0.063 nan 8.360 nan 0.000 0.898 219 Q N -0.195 119.376 119.800 -0.383 0.000 2.319 219 Q HA 0.199 4.536 4.340 -0.005 0.000 0.209 219 Q C 0.911 176.685 176.000 -0.376 0.000 0.884 219 Q CA 0.875 56.265 55.803 -0.689 0.000 0.938 219 Q CB 1.744 29.541 28.738 -1.569 0.000 1.098 219 Q HN 0.386 nan 8.270 nan 0.000 0.517 220 G N 0.185 108.900 108.800 -0.142 0.000 2.134 220 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.209 220 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.209 220 G C 0.572 175.526 174.900 0.090 0.000 0.993 220 G CA 0.137 45.238 45.100 0.002 0.000 0.669 220 G HN 0.726 nan 8.290 nan 0.000 0.519 221 G N -1.156 107.698 108.800 0.090 0.000 2.698 221 G HA2 0.030 3.987 3.960 -0.005 0.000 0.233 221 G HA3 0.030 3.987 3.960 -0.005 0.000 0.233 221 G C 0.879 175.922 174.900 0.239 0.000 1.352 221 G CA 0.321 45.509 45.100 0.148 0.000 0.879 221 G HN 1.589 nan 8.290 nan 0.000 0.567 222 L N 0.416 121.754 121.223 0.192 0.000 2.034 222 L HA -0.012 4.325 4.340 -0.005 0.000 0.217 222 L C 3.354 180.326 176.870 0.170 0.000 1.077 222 L CA 3.653 58.603 54.840 0.183 0.000 0.769 222 L CB -1.157 40.984 42.059 0.137 0.000 0.890 222 L HN 1.717 nan 8.230 nan 0.000 0.435 223 A N -1.182 121.730 122.820 0.154 0.000 1.892 223 A HA -0.335 3.982 4.320 -0.005 0.000 0.218 223 A C 2.140 179.819 177.584 0.158 0.000 1.188 223 A CA 2.109 54.224 52.037 0.130 0.000 0.631 223 A CB -1.682 17.389 19.000 0.118 0.000 0.822 223 A HN 0.797 nan 8.150 nan 0.000 0.447 224 W N 0.281 121.600 121.300 0.032 0.000 2.321 224 W HA -0.194 4.464 4.660 -0.004 0.000 0.306 224 W C 1.830 178.363 176.519 0.023 0.000 1.217 224 W CA 1.931 59.291 57.345 0.025 0.000 1.257 224 W CB -0.368 29.107 29.460 0.024 0.000 1.145 224 W HN 0.287 nan 8.180 nan 0.000 0.509 225 L N 0.220 121.407 121.223 -0.060 0.000 2.023 225 L HA -0.227 4.110 4.340 -0.005 0.000 0.205 225 L C 2.737 179.478 176.870 -0.215 0.000 1.073 225 L CA 1.847 56.500 54.840 -0.312 0.000 0.745 225 L CB -0.768 41.276 42.059 -0.026 0.000 0.900 225 L HN 0.051 nan 8.230 nan 0.000 0.435 226 Q N -0.342 119.417 119.800 -0.068 0.000 2.152 226 Q HA -0.299 4.038 4.340 -0.005 0.000 0.206 226 Q C 1.866 177.828 176.000 -0.063 0.000 0.985 226 Q CA 2.046 57.824 55.803 -0.042 0.000 0.863 226 Q CB -0.152 28.593 28.738 0.012 0.000 0.904 226 Q HN 0.648 nan 8.270 nan 0.000 0.422 227 Q N 0.259 120.016 119.800 -0.073 0.000 2.482 227 Q HA -0.005 4.332 4.340 -0.005 0.000 0.209 227 Q C 1.484 177.420 176.000 -0.106 0.000 0.961 227 Q CA 0.732 56.498 55.803 -0.063 0.000 0.945 227 Q CB -0.258 28.464 28.738 -0.027 0.000 1.012 227 Q HN 0.325 nan 8.270 nan 0.000 0.515 228 L N 0.018 121.130 121.223 -0.185 0.000 2.362 228 L HA -0.031 4.306 4.340 -0.005 0.000 0.219 228 L C 2.194 179.000 176.870 -0.106 0.000 1.134 228 L CA 0.894 55.617 54.840 -0.194 0.000 0.807 228 L CB -0.259 41.616 42.059 -0.306 0.000 0.927 228 L HN 0.320 nan 8.230 nan 0.000 0.447 229 R N 0.126 120.577 120.500 -0.082 0.000 2.193 229 R HA -0.163 4.175 4.340 -0.005 0.000 0.229 229 R C 1.600 177.881 176.300 -0.031 0.000 1.110 229 R CA 1.017 57.089 56.100 -0.047 0.000 0.988 229 R CB 0.012 30.293 30.300 -0.033 0.000 0.871 229 R HN 0.324 nan 8.270 nan 0.000 0.458 230 E N -0.413 119.767 120.200 -0.032 0.000 2.452 230 E HA 0.083 4.430 4.350 -0.005 0.000 0.197 230 E C -0.019 176.570 176.600 -0.018 0.000 1.022 230 E CA 0.053 56.441 56.400 -0.019 0.000 0.890 230 E CB 0.654 30.346 29.700 -0.013 0.000 0.918 230 E HN 0.068 nan 8.360 nan 0.000 0.496 231 S N 0.226 115.909 115.700 -0.028 0.000 2.645 231 S HA 0.282 4.749 4.470 -0.005 0.000 0.266 231 S C 0.286 174.885 174.600 -0.000 0.000 1.258 231 S CA -0.669 57.519 58.200 -0.020 0.000 0.990 231 S CB 1.136 64.312 63.200 -0.040 0.000 0.967 231 S HN 0.267 nan 8.310 nan 0.000 0.556 232 S N 0.518 116.223 115.700 0.009 0.000 2.593 232 S HA 0.133 4.600 4.470 -0.005 0.000 0.269 232 S C 0.859 175.506 174.600 0.078 0.000 1.334 232 S CA -0.418 57.802 58.200 0.033 0.000 1.015 232 S CB -0.016 63.193 63.200 0.015 0.000 0.912 232 S HN 0.713 nan 8.310 nan 0.000 0.541 233 Y N 2.259 122.540 120.300 -0.032 0.000 2.128 233 Y HA -0.124 4.423 4.550 -0.005 0.000 0.284 233 Y C 1.884 177.789 175.900 0.008 0.000 1.154 233 Y CA 2.426 60.513 58.100 -0.023 0.000 1.149 233 Y CB -1.061 37.375 38.460 -0.041 0.000 0.976 233 Y HN 0.822 nan 8.280 nan 0.000 0.505 234 E N 0.229 120.268 120.200 -0.269 0.000 2.110 234 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 234 E C 2.098 178.617 176.600 -0.134 0.000 0.988 234 E CA 1.441 57.634 56.400 -0.346 0.000 0.804 234 E CB -0.236 29.325 29.700 -0.232 0.000 0.745 234 E HN 0.504 nan 8.360 nan 0.000 0.458 235 E N 0.350 120.513 120.200 -0.060 0.000 2.028 235 E HA -0.057 4.290 4.350 -0.005 0.000 0.191 235 E C 1.950 178.539 176.600 -0.018 0.000 0.988 235 E CA 1.315 57.701 56.400 -0.023 0.000 0.799 235 E CB -0.405 29.288 29.700 -0.012 0.000 0.755 235 E HN 0.230 nan 8.360 nan 0.000 0.447 236 A N -0.255 122.557 122.820 -0.012 0.000 1.883 236 A HA -0.270 4.047 4.320 -0.005 0.000 0.217 236 A C 2.135 179.706 177.584 -0.021 0.000 1.186 236 A CA 2.209 54.225 52.037 -0.035 0.000 0.624 236 A CB -1.063 17.942 19.000 0.007 0.000 0.822 236 A HN 0.510 nan 8.150 nan 0.000 0.444 237 H N -0.377 118.654 119.070 -0.064 0.000 2.387 237 H HA -0.102 4.450 4.556 -0.005 0.000 0.299 237 H C 2.083 177.373 175.328 -0.063 0.000 1.090 237 H CA 2.100 58.105 56.048 -0.071 0.000 1.332 237 H CB -0.026 29.612 29.762 -0.207 0.000 1.386 237 H HN 0.511 nan 8.280 nan 0.000 0.516 238 K N -0.100 120.327 120.400 0.044 0.000 2.026 238 K HA -0.128 4.189 4.320 -0.005 0.000 0.208 238 K C 2.307 178.928 176.600 0.035 0.000 1.048 238 K CA 1.080 57.392 56.287 0.040 0.000 0.929 238 K CB -0.278 32.241 32.500 0.031 0.000 0.713 238 K HN 0.329 nan 8.250 nan 0.000 0.439 239 A N 1.703 124.551 122.820 0.047 0.000 1.851 239 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 239 A C 2.187 179.878 177.584 0.178 0.000 1.195 239 A CA 1.598 53.733 52.037 0.163 0.000 0.622 239 A CB -0.886 18.161 19.000 0.079 0.000 0.831 239 A HN 0.351 nan 8.150 nan 0.000 0.444 240 L N -0.600 120.613 121.223 -0.017 0.000 2.089 240 L HA -0.305 4.032 4.340 -0.005 0.000 0.213 240 L C 2.541 179.399 176.870 -0.021 0.000 1.079 240 L CA 1.403 56.220 54.840 -0.039 0.000 0.758 240 L CB -0.833 41.122 42.059 -0.173 0.000 0.891 240 L HN 0.494 nan 8.230 nan 0.000 0.433 241 C N -0.203 119.046 119.300 -0.084 0.000 2.443 241 C HA -0.074 4.383 4.460 -0.005 0.000 0.290 241 C C 2.619 177.609 174.990 -0.001 0.000 1.476 241 C CA 0.257 59.233 59.018 -0.070 0.000 1.772 241 C CB -1.138 26.555 27.740 -0.079 0.000 1.714 241 C HN 0.439 nan 8.230 nan 0.000 0.562 242 I N 0.118 120.721 120.570 0.056 0.000 2.439 242 I HA -0.069 4.098 4.170 -0.005 0.000 0.251 242 I C 0.765 176.902 176.117 0.033 0.000 1.139 242 I CA 0.594 61.925 61.300 0.051 0.000 1.438 242 I CB -0.296 37.749 38.000 0.075 0.000 1.085 242 I HN 0.128 nan 8.210 nan 0.000 0.427 243 L N 3.086 124.344 121.223 0.058 0.000 2.485 243 L HA 0.112 4.449 4.340 -0.005 0.000 0.275 243 L C -1.986 174.886 176.870 0.002 0.000 1.207 243 L CA -1.701 53.161 54.840 0.037 0.000 0.855 243 L CB -1.116 40.974 42.059 0.050 0.000 1.114 243 L HN -0.064 nan 8.230 nan 0.000 0.485 244 P HA 0.185 nan 4.420 nan 0.000 0.276 244 P C 0.705 177.946 177.300 -0.097 0.000 1.243 244 P CA 0.382 63.523 63.100 0.068 0.000 0.768 244 P CB 1.212 33.041 31.700 0.216 0.000 0.856 245 G N 2.116 110.570 108.800 -0.577 0.000 2.194 245 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.236 245 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.236 245 G C -0.146 174.478 174.900 -0.460 0.000 0.987 245 G CA -0.216 44.166 45.100 -1.197 0.000 0.635 245 G HN 0.511 nan 8.290 nan 0.000 0.520 246 V N 2.066 121.829 119.914 -0.251 0.000 2.277 246 V HA 0.685 4.802 4.120 -0.005 0.000 0.269 246 V C 1.127 177.150 176.094 -0.118 0.000 1.036 246 V CA 0.132 62.343 62.300 -0.148 0.000 0.821 246 V CB 0.681 32.436 31.823 -0.113 0.000 1.052 246 V HN 0.664 nan 8.190 nan 0.000 0.462 247 G N 2.244 110.989 108.800 -0.092 0.000 2.583 247 G HA2 0.298 4.255 3.960 -0.005 0.000 0.280 247 G HA3 0.298 4.255 3.960 -0.005 0.000 0.280 247 G C 1.130 176.012 174.900 -0.029 0.000 1.376 247 G CA 0.534 45.606 45.100 -0.046 0.000 1.043 247 G HN 0.496 nan 8.290 nan 0.000 0.538 248 T N -1.444 113.142 114.554 0.053 0.000 2.759 248 T HA -0.181 4.166 4.350 -0.005 0.000 0.269 248 T C 2.071 176.887 174.700 0.194 0.000 1.042 248 T CA 2.277 64.487 62.100 0.184 0.000 1.140 248 T CB -0.296 68.721 68.868 0.248 0.000 0.864 248 T HN 0.441 nan 8.240 nan 0.000 0.455 249 Q N 0.464 120.334 119.800 0.117 0.000 2.016 249 Q HA -0.074 4.263 4.340 -0.005 0.000 0.200 249 Q C 2.567 178.599 176.000 0.054 0.000 0.978 249 Q CA 2.134 58.001 55.803 0.106 0.000 0.833 249 Q CB -0.454 28.350 28.738 0.111 0.000 0.895 249 Q HN 0.638 nan 8.270 nan 0.000 0.427 250 V N -1.323 118.610 119.914 0.032 0.000 2.626 250 V HA -0.072 4.045 4.120 -0.005 0.000 0.252 250 V C 2.243 178.289 176.094 -0.080 0.000 1.067 250 V CA 1.702 64.002 62.300 0.000 0.000 1.081 250 V CB -1.326 30.523 31.823 0.043 0.000 0.686 250 V HN 0.299 nan 8.190 nan 0.000 0.468 251 A N 0.540 123.299 122.820 -0.100 0.000 1.873 251 A HA -0.198 4.119 4.320 -0.005 0.000 0.215 251 A C 2.031 179.583 177.584 -0.054 0.000 1.186 251 A CA 1.916 53.833 52.037 -0.201 0.000 0.616 251 A CB -0.832 17.820 19.000 -0.579 0.000 0.823 251 A HN 0.555 nan 8.150 nan 0.000 0.442 252 D N -0.338 120.129 120.400 0.113 0.000 2.117 252 D HA -0.129 4.508 4.640 -0.005 0.000 0.197 252 D C 2.093 178.358 176.300 -0.059 0.000 0.987 252 D CA 1.430 55.528 54.000 0.164 0.000 0.829 252 D CB -0.476 40.429 40.800 0.174 0.000 0.961 252 D HN 0.445 nan 8.370 nan 0.000 0.460 253 C N 0.733 119.926 119.300 -0.179 0.000 2.413 253 C HA -0.115 4.342 4.460 -0.005 0.000 0.276 253 C C 2.877 177.631 174.990 -0.394 0.000 1.236 253 C CA 0.137 58.896 59.018 -0.432 0.000 1.735 253 C CB -1.010 26.218 27.740 -0.853 0.000 2.031 253 C HN 0.355 nan 8.230 nan 0.000 0.474 254 I N 0.046 120.450 120.570 -0.277 0.000 2.179 254 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 254 I C 2.633 178.672 176.117 -0.129 0.000 1.088 254 I CA 1.405 62.598 61.300 -0.178 0.000 1.357 254 I CB -0.702 37.220 38.000 -0.131 0.000 1.051 254 I HN 0.402 nan 8.210 nan 0.000 0.409 255 C N 0.477 119.728 119.300 -0.081 0.000 2.413 255 C HA -0.183 4.274 4.460 -0.005 0.000 0.277 255 C C 2.813 177.741 174.990 -0.105 0.000 1.228 255 C CA 0.834 59.829 59.018 -0.038 0.000 1.731 255 C CB -0.967 26.834 27.740 0.102 0.000 2.042 255 C HN 0.519 nan 8.230 nan 0.000 0.468 256 L N 0.298 121.432 121.223 -0.149 0.000 2.027 256 L HA -0.070 4.267 4.340 -0.005 0.000 0.206 256 L C 2.241 179.014 176.870 -0.162 0.000 1.074 256 L CA 2.089 56.829 54.840 -0.166 0.000 0.745 256 L CB -0.540 41.400 42.059 -0.198 0.000 0.898 256 L HN 0.308 nan 8.230 nan 0.000 0.433 257 M N -1.788 117.696 119.600 -0.194 0.000 2.476 257 M HA 0.140 4.617 4.480 -0.005 0.000 0.262 257 M C 1.589 177.820 176.300 -0.115 0.000 1.111 257 M CA 1.023 56.214 55.300 -0.182 0.000 1.127 257 M CB 0.066 32.546 32.600 -0.200 0.000 1.376 257 M HN 0.407 nan 8.290 nan 0.000 0.465 258 A N -0.789 121.977 122.820 -0.090 0.000 2.377 258 A HA 0.367 4.684 4.320 -0.005 0.000 0.209 258 A C 1.202 178.758 177.584 -0.047 0.000 1.359 258 A CA -0.201 51.804 52.037 -0.053 0.000 1.026 258 A CB 0.336 19.312 19.000 -0.040 0.000 1.224 258 A HN 0.348 nan 8.150 nan 0.000 0.528 259 L N 0.277 121.465 121.223 -0.058 0.000 2.872 259 L HA 0.226 4.563 4.340 -0.005 0.000 0.245 259 L C -0.693 176.156 176.870 -0.036 0.000 1.211 259 L CA -0.103 54.708 54.840 -0.050 0.000 1.013 259 L CB -0.346 41.676 42.059 -0.061 0.000 1.326 259 L HN 0.297 nan 8.230 nan 0.000 0.525 260 D N 0.521 120.906 120.400 -0.024 0.000 2.708 260 D HA -0.163 4.474 4.640 -0.005 0.000 0.236 260 D C -0.087 176.179 176.300 -0.055 0.000 1.146 260 D CA 0.677 54.671 54.000 -0.010 0.000 0.662 260 D CB -0.553 40.246 40.800 -0.003 0.000 1.059 260 D HN 0.120 nan 8.370 nan 0.000 0.428 261 K N 0.159 120.505 120.400 -0.090 0.000 2.526 261 K HA 0.174 4.491 4.320 -0.005 0.000 0.214 261 K C -1.803 174.648 176.600 -0.247 0.000 1.088 261 K CA -1.616 54.554 56.287 -0.195 0.000 1.058 261 K CB 1.062 33.426 32.500 -0.227 0.000 1.653 261 K HN 0.120 nan 8.250 nan 0.000 0.521 262 P HA -0.211 nan 4.420 nan 0.000 0.223 262 P C 0.891 178.058 177.300 -0.222 0.000 1.144 262 P CA 1.169 64.168 63.100 -0.168 0.000 0.783 262 P CB 0.414 31.679 31.700 -0.725 0.000 0.771 263 Q N -0.432 119.156 119.800 -0.354 0.000 2.425 263 Q HA 0.136 4.474 4.340 -0.005 0.000 0.204 263 Q C 0.731 176.492 176.000 -0.398 0.000 0.933 263 Q CA 0.102 55.727 55.803 -0.297 0.000 0.939 263 Q CB -0.561 28.024 28.738 -0.253 0.000 1.044 263 Q HN 0.044 nan 8.270 nan 0.000 0.513 264 A N 1.268 123.732 122.820 -0.593 0.000 2.488 264 A HA 0.402 4.719 4.320 -0.005 0.000 0.249 264 A C -0.337 177.114 177.584 -0.221 0.000 1.083 264 A CA -0.234 51.466 52.037 -0.561 0.000 0.768 264 A CB 0.596 19.307 19.000 -0.482 0.000 1.017 264 A HN 0.158 nan 8.150 nan 0.000 0.496 265 V N 5.939 125.788 119.914 -0.107 0.000 2.340 265 V HA 0.254 4.371 4.120 -0.005 0.000 0.277 265 V C -2.504 173.561 176.094 -0.048 0.000 1.017 265 V CA -1.304 60.940 62.300 -0.092 0.000 0.820 265 V CB 1.481 33.269 31.823 -0.059 0.000 1.028 265 V HN 0.779 nan 8.190 nan 0.000 0.436 266 P HA 0.124 nan 4.420 nan 0.000 0.269 266 P C -0.329 177.000 177.300 0.048 0.000 1.252 266 P CA 0.205 63.312 63.100 0.012 0.000 0.780 266 P CB 0.603 32.301 31.700 -0.003 0.000 0.829 267 V N 5.083 125.053 119.914 0.094 0.000 2.368 267 V HA 0.232 4.349 4.120 -0.005 0.000 0.266 267 V C 0.405 176.634 176.094 0.225 0.000 1.045 267 V CA -0.040 62.347 62.300 0.145 0.000 0.899 267 V CB 0.696 32.604 31.823 0.143 0.000 1.006 267 V HN 0.580 nan 8.190 nan 0.000 0.470 268 D N 3.924 124.486 120.400 0.271 0.000 2.553 268 D HA 0.347 4.984 4.640 -0.005 0.000 0.249 268 D C 0.863 177.321 176.300 0.264 0.000 1.062 268 D CA -0.813 53.334 54.000 0.244 0.000 1.085 268 D CB 1.590 42.531 40.800 0.235 0.000 1.350 268 D HN 0.029 nan 8.370 nan 0.000 0.575 269 V N -0.153 119.824 119.914 0.104 0.000 2.469 269 V HA -0.273 3.844 4.120 -0.005 0.000 0.251 269 V C 2.258 178.273 176.094 -0.132 0.000 1.064 269 V CA 2.211 64.472 62.300 -0.064 0.000 1.066 269 V CB -1.236 30.480 31.823 -0.177 0.000 0.667 269 V HN 0.692 nan 8.190 nan 0.000 0.461 270 H N -1.089 117.931 119.070 -0.083 0.000 2.321 270 H HA -0.249 4.304 4.556 -0.005 0.000 0.300 270 H C 2.332 177.782 175.328 0.203 0.000 1.087 270 H CA 1.976 58.006 56.048 -0.029 0.000 1.319 270 H CB 0.151 29.801 29.762 -0.186 0.000 1.379 270 H HN 0.342 nan 8.280 nan 0.000 0.501 271 M N -0.187 119.620 119.600 0.345 0.000 2.175 271 M HA -0.125 4.352 4.480 -0.005 0.000 0.264 271 M C 1.621 178.041 176.300 0.199 0.000 1.063 271 M CA 1.418 56.844 55.300 0.211 0.000 1.119 271 M CB -0.506 32.145 32.600 0.085 0.000 1.377 271 M HN 0.339 nan 8.290 nan 0.000 0.415 272 W N -0.081 121.264 121.300 0.075 0.000 2.355 272 W HA -0.181 4.476 4.660 -0.005 0.000 0.309 272 W C 2.464 179.134 176.519 0.250 0.000 1.206 272 W CA 2.307 59.722 57.345 0.116 0.000 1.284 272 W CB -0.897 28.608 29.460 0.075 0.000 1.145 272 W HN 0.434 nan 8.180 nan 0.000 0.502 273 H N -0.967 118.363 119.070 0.433 0.000 2.352 273 H HA -0.186 4.367 4.556 -0.005 0.000 0.299 273 H C 2.175 177.671 175.328 0.281 0.000 1.097 273 H CA 1.587 57.832 56.048 0.328 0.000 1.311 273 H CB -0.360 29.580 29.762 0.295 0.000 1.377 273 H HN 0.097 nan 8.280 nan 0.000 0.504 274 I N 0.653 121.466 120.570 0.404 0.000 2.179 274 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 274 I C 2.835 179.194 176.117 0.404 0.000 1.088 274 I CA 0.822 62.326 61.300 0.341 0.000 1.357 274 I CB -0.328 37.836 38.000 0.273 0.000 1.051 274 I HN 0.301 nan 8.210 nan 0.000 0.409 275 A N 0.208 123.246 122.820 0.363 0.000 1.908 275 A HA -0.273 4.044 4.320 -0.005 0.000 0.218 275 A C 2.246 180.039 177.584 0.348 0.000 1.181 275 A CA 1.740 53.978 52.037 0.335 0.000 0.627 275 A CB -0.621 18.311 19.000 -0.113 0.000 0.818 275 A HN 0.480 nan 8.150 nan 0.000 0.445 276 Q N -1.394 118.601 119.800 0.325 0.000 2.083 276 Q HA -0.094 4.243 4.340 -0.005 0.000 0.198 276 Q C 2.440 178.564 176.000 0.206 0.000 0.969 276 Q CA 1.393 57.371 55.803 0.292 0.000 0.838 276 Q CB -0.138 28.803 28.738 0.339 0.000 0.900 276 Q HN 0.669 nan 8.270 nan 0.000 0.436 277 R N 0.438 121.054 120.500 0.194 0.000 2.075 277 R HA -0.108 4.229 4.340 -0.005 0.000 0.226 277 R C 0.549 176.855 176.300 0.009 0.000 1.114 277 R CA 1.470 57.631 56.100 0.102 0.000 0.972 277 R CB 0.304 30.669 30.300 0.107 0.000 0.869 277 R HN 0.203 nan 8.270 nan 0.000 0.437 278 D N -1.337 119.046 120.400 -0.029 0.000 2.360 278 D HA 0.004 4.641 4.640 -0.005 0.000 0.210 278 D C 0.182 176.111 176.300 -0.617 0.000 1.047 278 D CA 0.598 54.341 54.000 -0.429 0.000 0.854 278 D CB 0.469 40.830 40.800 -0.733 0.000 0.936 278 D HN 0.317 nan 8.370 nan 0.000 0.514 279 Y N -0.330 119.984 120.300 0.022 0.000 2.540 279 Y HA 0.114 4.661 4.550 -0.005 0.000 0.257 279 Y C 0.638 176.580 175.900 0.071 0.000 1.090 279 Y CA -0.285 57.865 58.100 0.084 0.000 1.242 279 Y CB 0.490 39.060 38.460 0.183 0.000 1.325 279 Y HN -0.257 nan 8.280 nan 0.000 0.544 280 S N -0.098 115.703 115.700 0.169 0.000 3.587 280 S HA -0.277 4.190 4.470 -0.005 0.000 0.337 280 S C -0.069 174.593 174.600 0.103 0.000 1.119 280 S CA 0.682 58.942 58.200 0.099 0.000 0.976 280 S CB -1.792 61.430 63.200 0.037 0.000 0.922 280 S HN 0.618 nan 8.310 nan 0.000 0.503 281 W N 4.377 125.632 121.300 -0.075 0.000 2.190 281 W HA 0.476 5.133 4.660 -0.005 0.000 0.330 281 W C 0.443 176.884 176.519 -0.129 0.000 1.299 281 W CA 0.479 57.660 57.345 -0.274 0.000 1.215 281 W CB 0.469 29.528 29.460 -0.668 0.000 1.147 281 W HN 0.480 nan 8.180 nan 0.000 0.563 282 H N 3.565 121.787 119.070 -1.414 0.000 3.012 282 H HA 0.508 5.061 4.556 -0.005 0.000 0.367 282 H C -2.935 171.258 175.328 -1.892 0.000 1.211 282 H CA -2.845 52.441 56.048 -1.270 0.000 1.139 282 H CB 0.796 30.228 29.762 -0.551 0.000 1.838 282 H HN 0.135 nan 8.280 nan 0.000 0.550 283 P HA 0.106 nan 4.420 nan 0.000 0.267 283 P C 0.432 177.315 177.300 -0.695 0.000 1.205 283 P CA 0.298 62.876 63.100 -0.870 0.000 0.765 283 P CB 0.937 32.499 31.700 -0.230 0.000 0.828 284 T N 0.351 114.594 114.554 -0.517 0.000 3.004 284 T HA -0.026 4.321 4.350 -0.005 0.000 0.243 284 T C 1.441 176.033 174.700 -0.179 0.000 1.020 284 T CA 1.310 63.190 62.100 -0.367 0.000 1.145 284 T CB -0.275 68.422 68.868 -0.285 0.000 0.876 284 T HN 0.379 nan 8.240 nan 0.000 0.449 285 T N 2.391 116.879 114.554 -0.110 0.000 2.697 285 T HA 0.240 4.587 4.350 -0.005 0.000 0.244 285 T C 1.491 176.173 174.700 -0.030 0.000 1.090 285 T CA 0.832 62.903 62.100 -0.049 0.000 1.255 285 T CB -0.942 67.918 68.868 -0.012 0.000 0.931 285 T HN 0.510 nan 8.240 nan 0.000 0.406 286 S N 0.954 116.656 115.700 0.003 0.000 2.558 286 S HA 0.377 4.844 4.470 -0.005 0.000 0.287 286 S C 1.356 175.961 174.600 0.008 0.000 1.321 286 S CA 0.385 58.599 58.200 0.023 0.000 1.048 286 S CB -0.340 62.901 63.200 0.069 0.000 0.844 286 S HN 0.620 nan 8.310 nan 0.000 0.512 287 Q N 0.452 120.259 119.800 0.013 0.000 2.451 287 Q HA 0.624 4.961 4.340 -0.005 0.000 0.206 287 Q C 1.057 177.073 176.000 0.026 0.000 0.947 287 Q CA 0.882 56.690 55.803 0.009 0.000 0.937 287 Q CB -0.792 27.950 28.738 0.006 0.000 1.025 287 Q HN 1.744 nan 8.270 nan 0.000 0.511 288 A N 0.579 123.426 122.820 0.045 0.000 2.454 288 A HA 0.536 4.853 4.320 -0.005 0.000 0.260 288 A C 1.435 179.078 177.584 0.098 0.000 1.106 288 A CA 0.398 52.471 52.037 0.060 0.000 0.780 288 A CB 0.119 19.160 19.000 0.067 0.000 1.044 288 A HN 0.683 nan 8.150 nan 0.000 0.498 289 K N 2.313 122.765 120.400 0.088 0.000 2.365 289 K HA 0.359 4.676 4.320 -0.005 0.000 0.197 289 K C 0.934 177.659 176.600 0.208 0.000 1.042 289 K CA 1.220 57.588 56.287 0.135 0.000 0.987 289 K CB -0.275 32.278 32.500 0.089 0.000 0.779 289 K HN 1.302 nan 8.250 nan 0.000 0.484 290 G N 0.001 108.835 108.800 0.056 0.000 3.016 290 G HA2 0.550 4.507 3.960 -0.005 0.000 0.270 290 G HA3 0.550 4.507 3.960 -0.005 0.000 0.270 290 G C -2.991 171.616 174.900 -0.490 0.000 1.352 290 G CA -1.700 43.246 45.100 -0.257 0.000 1.060 290 G HN 0.060 nan 8.290 nan 0.000 0.538 291 P HA 0.216 nan 4.420 nan 0.000 0.263 291 P C -0.339 176.867 177.300 -0.157 0.000 1.195 291 P CA 0.307 63.013 63.100 -0.658 0.000 0.762 291 P CB 1.046 32.257 31.700 -0.815 0.000 0.799 292 S N 2.749 118.484 115.700 0.057 0.000 2.565 292 S HA 0.525 4.992 4.470 -0.005 0.000 0.269 292 S C -2.477 172.193 174.600 0.117 0.000 1.153 292 S CA -1.617 56.623 58.200 0.066 0.000 0.835 292 S CB 1.496 64.739 63.200 0.071 0.000 1.122 292 S HN -0.002 nan 8.310 nan 0.000 0.462 293 P HA -0.196 nan 4.420 nan 0.000 0.216 293 P C 1.581 178.943 177.300 0.103 0.000 1.157 293 P CA 1.806 64.959 63.100 0.088 0.000 0.880 293 P CB 0.094 31.830 31.700 0.061 0.000 0.791 294 Q N -0.392 119.468 119.800 0.100 0.000 2.046 294 Q HA -0.132 4.205 4.340 -0.005 0.000 0.200 294 Q C 2.024 178.115 176.000 0.152 0.000 0.975 294 Q CA 2.764 58.627 55.803 0.099 0.000 0.836 294 Q CB -1.632 27.152 28.738 0.077 0.000 0.896 294 Q HN 0.300 nan 8.270 nan 0.000 0.428 295 T N -1.276 113.416 114.554 0.230 0.000 2.867 295 T HA -0.069 4.278 4.350 -0.005 0.000 0.268 295 T C 1.513 176.454 174.700 0.400 0.000 1.057 295 T CA 1.261 63.588 62.100 0.378 0.000 1.136 295 T CB -0.368 68.859 68.868 0.599 0.000 0.874 295 T HN 0.226 nan 8.240 nan 0.000 0.466 296 N N 1.563 120.482 118.700 0.365 0.000 2.142 296 N HA -0.028 4.709 4.740 -0.005 0.000 0.186 296 N C 1.795 177.382 175.510 0.129 0.000 1.023 296 N CA 1.189 54.422 53.050 0.305 0.000 0.852 296 N CB -0.331 38.324 38.487 0.281 0.000 0.998 296 N HN 0.574 nan 8.380 nan 0.000 0.424 297 K N 1.359 121.822 120.400 0.104 0.000 2.063 297 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 297 K C 1.888 178.500 176.600 0.019 0.000 1.048 297 K CA 1.261 57.572 56.287 0.040 0.000 0.928 297 K CB 0.018 32.534 32.500 0.027 0.000 0.713 297 K HN 0.171 nan 8.250 nan 0.000 0.442 298 E N 0.371 120.604 120.200 0.055 0.000 2.031 298 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 298 E C 2.080 178.661 176.600 -0.032 0.000 0.994 298 E CA 1.129 57.565 56.400 0.060 0.000 0.800 298 E CB -0.107 29.685 29.700 0.153 0.000 0.752 298 E HN 0.241 nan 8.360 nan 0.000 0.447 299 L N 0.752 121.858 121.223 -0.196 0.000 2.081 299 L HA -0.111 4.226 4.340 -0.005 0.000 0.212 299 L C 2.144 178.807 176.870 -0.346 0.000 1.080 299 L CA 2.404 56.816 54.840 -0.712 0.000 0.754 299 L CB -0.981 40.461 42.059 -1.028 0.000 0.893 299 L HN 0.222 nan 8.230 nan 0.000 0.433 300 G N -0.976 107.746 108.800 -0.130 0.000 2.408 300 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.217 300 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.217 300 G C 1.472 176.336 174.900 -0.060 0.000 1.150 300 G CA 0.686 45.767 45.100 -0.032 0.000 0.776 300 G HN 0.462 nan 8.290 nan 0.000 0.542 301 N N 0.096 118.752 118.700 -0.073 0.000 2.244 301 N HA -0.084 4.653 4.740 -0.005 0.000 0.183 301 N C 1.816 177.232 175.510 -0.158 0.000 1.016 301 N CA 0.700 53.704 53.050 -0.076 0.000 0.866 301 N CB -0.354 38.111 38.487 -0.037 0.000 0.980 301 N HN 0.340 nan 8.380 nan 0.000 0.430 302 F N 1.164 120.879 119.950 -0.392 0.000 2.095 302 F HA -0.141 4.383 4.527 -0.004 0.000 0.298 302 F C 1.837 177.172 175.800 -0.775 0.000 1.104 302 F CA 1.417 59.060 58.000 -0.595 0.000 1.232 302 F CB -0.624 37.830 39.000 -0.910 0.000 0.987 302 F HN -0.103 nan 8.300 nan 0.000 0.475 303 F N -0.149 119.349 119.950 -0.753 0.000 2.325 303 F HA 0.011 4.535 4.527 -0.005 0.000 0.299 303 F C 2.607 178.014 175.800 -0.656 0.000 1.090 303 F CA 0.865 58.240 58.000 -1.042 0.000 1.392 303 F CB -0.476 37.983 39.000 -0.902 0.000 1.053 303 F HN -0.177 nan 8.300 nan 0.000 0.521 304 R N 0.290 120.650 120.500 -0.233 0.000 2.073 304 R HA -0.134 4.203 4.340 -0.005 0.000 0.229 304 R C 2.502 178.715 176.300 -0.145 0.000 1.120 304 R CA 1.605 57.640 56.100 -0.108 0.000 0.967 304 R CB -0.329 29.938 30.300 -0.055 0.000 0.862 304 R HN 0.303 nan 8.270 nan 0.000 0.436 305 S N 0.277 115.833 115.700 -0.240 0.000 2.453 305 S HA -0.111 4.356 4.470 -0.005 0.000 0.231 305 S C 1.850 176.288 174.600 -0.270 0.000 1.005 305 S CA 0.691 58.767 58.200 -0.206 0.000 0.949 305 S CB -0.125 62.959 63.200 -0.195 0.000 0.774 305 S HN 0.247 nan 8.310 nan 0.000 0.510 306 L N 0.155 121.071 121.223 -0.512 0.000 2.049 306 L HA 0.270 4.607 4.340 -0.005 0.000 0.203 306 L C 2.027 178.762 176.870 -0.224 0.000 1.074 306 L CA 1.492 56.000 54.840 -0.554 0.000 0.749 306 L CB -0.782 40.606 42.059 -1.118 0.000 0.907 306 L HN 0.344 nan 8.230 nan 0.000 0.439 307 W N 0.130 121.343 121.300 -0.146 0.000 2.704 307 W HA 0.535 5.192 4.660 -0.005 0.000 0.266 307 W C 1.316 177.955 176.519 0.199 0.000 1.266 307 W CA 0.806 58.127 57.345 -0.041 0.000 1.377 307 W CB -1.232 28.041 29.460 -0.313 0.000 1.082 307 W HN 0.358 nan 8.180 nan 0.000 0.608 308 G N 0.251 109.225 108.800 0.291 0.000 2.548 308 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.208 308 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.208 308 G C -1.967 173.044 174.900 0.184 0.000 1.308 308 G CA -0.349 44.896 45.100 0.242 0.000 0.924 308 G HN -0.167 nan 8.290 nan 0.000 0.540 309 P HA 0.011 nan 4.420 nan 0.000 0.222 309 P C 0.461 177.698 177.300 -0.105 0.000 1.142 309 P CA 1.503 64.612 63.100 0.014 0.000 0.788 309 P CB -0.124 31.597 31.700 0.035 0.000 0.767 310 Y N -2.418 117.933 120.300 0.086 0.000 2.713 310 Y HA 0.486 5.032 4.550 -0.006 0.000 0.269 310 Y C 1.815 177.820 175.900 0.175 0.000 1.106 310 Y CA -0.604 57.564 58.100 0.112 0.000 1.174 310 Y CB -0.592 37.923 38.460 0.092 0.000 1.186 310 Y HN -0.132 nan 8.280 nan 0.000 0.555 311 A N 0.166 123.100 122.820 0.189 0.000 1.948 311 A HA -0.204 4.113 4.320 -0.005 0.000 0.220 311 A C 2.516 180.100 177.584 0.000 0.000 1.177 311 A CA 2.206 54.337 52.037 0.157 0.000 0.636 311 A CB -1.034 18.067 19.000 0.168 0.000 0.815 311 A HN 0.599 nan 8.150 nan 0.000 0.449 312 G N -1.626 107.184 108.800 0.015 0.000 2.418 312 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.217 312 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.217 312 G C 1.287 176.151 174.900 -0.060 0.000 1.158 312 G CA 1.038 46.107 45.100 -0.051 0.000 0.771 312 G HN 0.625 nan 8.290 nan 0.000 0.545 313 W N 1.105 122.311 121.300 -0.157 0.000 2.381 313 W HA 0.204 4.861 4.660 -0.004 0.000 0.301 313 W C 2.994 179.173 176.519 -0.565 0.000 1.205 313 W CA 0.973 58.258 57.345 -0.101 0.000 1.285 313 W CB -0.813 28.862 29.460 0.359 0.000 1.133 313 W HN 0.280 nan 8.180 nan 0.000 0.521 314 A N -0.144 122.019 122.820 -1.095 0.000 1.908 314 A HA -0.303 4.014 4.320 -0.005 0.000 0.218 314 A C 2.022 178.826 177.584 -1.301 0.000 1.181 314 A CA 2.041 52.806 52.037 -2.120 0.000 0.627 314 A CB -1.106 15.952 19.000 -3.237 0.000 0.818 314 A HN 0.434 nan 8.150 nan 0.000 0.445 315 Q N -0.541 118.690 119.800 -0.948 0.000 2.096 315 Q HA -0.197 4.141 4.340 -0.005 0.000 0.204 315 Q C 2.215 177.791 176.000 -0.706 0.000 0.982 315 Q CA 1.781 57.130 55.803 -0.757 0.000 0.850 315 Q CB -0.371 27.976 28.738 -0.651 0.000 0.901 315 Q HN 0.620 nan 8.270 nan 0.000 0.422 316 A N 0.001 122.522 122.820 -0.498 0.000 1.908 316 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 316 A C 2.221 179.701 177.584 -0.173 0.000 1.181 316 A CA 1.701 53.572 52.037 -0.277 0.000 0.627 316 A CB -0.827 18.046 19.000 -0.212 0.000 0.818 316 A HN 0.320 nan 8.150 nan 0.000 0.445 317 V N -0.526 119.257 119.914 -0.219 0.000 2.287 317 V HA -0.252 3.865 4.120 -0.005 0.000 0.248 317 V C 2.503 178.452 176.094 -0.241 0.000 1.053 317 V CA 2.015 64.219 62.300 -0.160 0.000 1.027 317 V CB -0.775 30.940 31.823 -0.180 0.000 0.646 317 V HN 0.494 nan 8.190 nan 0.000 0.447 318 L N -1.269 119.778 121.223 -0.293 0.000 2.083 318 L HA -0.106 4.231 4.340 -0.005 0.000 0.209 318 L C 2.208 179.059 176.870 -0.032 0.000 1.083 318 L CA 1.818 56.540 54.840 -0.196 0.000 0.752 318 L CB -0.838 41.158 42.059 -0.104 0.000 0.899 318 L HN 0.195 nan 8.230 nan 0.000 0.433 319 F N -1.054 118.758 119.950 -0.231 0.000 2.171 319 F HA -0.179 4.345 4.527 -0.005 0.000 0.300 319 F C 2.842 178.590 175.800 -0.087 0.000 1.090 319 F CA 1.232 59.140 58.000 -0.154 0.000 1.293 319 F CB -1.231 37.699 39.000 -0.118 0.000 1.013 319 F HN 0.122 nan 8.300 nan 0.000 0.486 320 S N -0.107 115.612 115.700 0.033 0.000 2.345 320 S HA -0.074 4.393 4.470 -0.005 0.000 0.219 320 S C 2.272 176.626 174.600 -0.411 0.000 1.031 320 S CA 1.059 59.222 58.200 -0.062 0.000 0.984 320 S CB -0.480 62.732 63.200 0.021 0.000 0.874 320 S HN 0.238 nan 8.310 nan 0.000 0.451 321 A N 0.205 122.494 122.820 -0.885 0.000 2.178 321 A HA -0.001 4.316 4.320 -0.005 0.000 0.218 321 A C 1.198 178.380 177.584 -0.669 0.000 1.157 321 A CA 1.341 52.328 52.037 -1.750 0.000 0.689 321 A CB -0.535 17.679 19.000 -1.310 0.000 0.787 321 A HN 0.559 nan 8.150 nan 0.000 0.465 322 D N -0.143 120.097 120.400 -0.266 0.000 3.110 322 D HA 0.507 5.144 4.640 -0.005 0.000 0.254 322 D C -0.272 176.043 176.300 0.025 0.000 1.283 322 D CA 0.161 54.150 54.000 -0.018 0.000 0.944 322 D CB -0.326 40.576 40.800 0.171 0.000 1.066 322 D HN 0.310 nan 8.370 nan 0.000 0.496 323 L N 0.000 121.218 121.223 -0.009 0.000 2.949 323 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 323 L CA 0.000 54.862 54.840 0.037 0.000 0.813 323 L CB 0.000 42.088 42.059 0.049 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502