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 2vo1_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKYILVTGG VISGIGKGII ASSVGTILKS CGLHVTSIKI DPYINIDXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXNLT TGKIYQYVIN DATA SEQUENCE KERKGDYLGK TVQVVPHITD AIQEWVMRQA LIPXXXXGLE PQVCVIELGG DATA SEQUENCE TVGDIESMPF IEAFRQFQFK VKRENFCNIH VSLVPQPSXX GEQKTKPTQN DATA SEQUENCE SVRELRGLGL SPDLVVCRcS NPLDTSVKEK ISMFCHVEPE QVIcVHDVSS DATA SEQUENCE IYRVPLLLEE QGVVDYFLRR LDLP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.579 174.600 -0.035 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.215 63.200 0.024 0.000 0.593 1 M N 2.741 122.305 119.600 -0.060 0.000 2.245 1 M HA 0.202 4.683 4.480 0.002 0.000 0.335 1 M C 0.092 176.203 176.300 -0.315 0.000 1.155 1 M CA 0.908 56.056 55.300 -0.253 0.000 1.055 1 M CB -0.216 32.138 32.600 -0.410 0.000 1.670 1 M HN 0.659 nan 8.290 nan 0.000 0.447 2 K N 3.886 124.043 120.400 -0.404 0.000 2.182 2 K HA 0.463 4.784 4.320 0.002 0.000 0.262 2 K C -1.295 175.022 176.600 -0.472 0.000 0.957 2 K CA -0.354 55.760 56.287 -0.287 0.000 0.842 2 K CB 1.254 33.645 32.500 -0.182 0.000 1.099 2 K HN 0.460 nan 8.250 nan 0.000 0.438 3 Y N 1.451 121.736 120.300 -0.026 0.000 2.376 3 Y HA 0.476 5.027 4.550 0.002 0.000 0.340 3 Y C 0.202 175.910 175.900 -0.320 0.000 0.965 3 Y CA -0.816 57.233 58.100 -0.085 0.000 1.078 3 Y CB 1.571 40.125 38.460 0.156 0.000 1.193 3 Y HN 0.316 nan 8.280 nan 0.000 0.452 4 I N 4.838 125.282 120.570 -0.209 0.000 2.389 4 I HA 0.286 4.457 4.170 0.002 0.000 0.288 4 I C -1.106 174.827 176.117 -0.306 0.000 0.999 4 I CA -0.854 60.256 61.300 -0.317 0.000 1.129 4 I CB 1.557 39.348 38.000 -0.349 0.000 1.288 4 I HN 0.376 nan 8.210 nan 0.000 0.444 5 L N 8.570 129.537 121.223 -0.427 0.000 2.295 5 L HA 0.590 4.931 4.340 0.002 0.000 0.285 5 L C -0.729 176.018 176.870 -0.205 0.000 1.035 5 L CA -0.231 54.375 54.840 -0.389 0.000 0.806 5 L CB 1.590 43.321 42.059 -0.546 0.000 1.214 5 L HN 0.334 nan 8.230 nan 0.000 0.426 6 V N 4.004 123.830 119.914 -0.146 0.000 2.326 6 V HA 0.509 4.630 4.120 0.002 0.000 0.281 6 V C 0.186 176.255 176.094 -0.042 0.000 1.015 6 V CA -0.303 61.958 62.300 -0.065 0.000 0.823 6 V CB 1.036 32.827 31.823 -0.052 0.000 1.009 6 V HN 0.924 nan 8.190 nan 0.000 0.436 7 T N 1.557 116.124 114.554 0.021 0.000 2.952 7 T HA 0.850 5.201 4.350 0.002 0.000 0.286 7 T C 0.202 174.918 174.700 0.028 0.000 1.024 7 T CA -0.497 61.652 62.100 0.081 0.000 1.029 7 T CB 2.130 71.121 68.868 0.205 0.000 1.094 7 T HN 0.828 nan 8.240 nan 0.000 0.515 8 G N -1.006 107.802 108.800 0.015 0.000 2.481 8 G HA2 0.710 4.671 3.960 0.002 0.000 0.315 8 G HA3 0.710 4.671 3.960 0.002 0.000 0.315 8 G C -0.505 174.381 174.900 -0.024 0.000 1.231 8 G CA -0.822 44.207 45.100 -0.118 0.000 0.968 8 G HN 1.031 nan 8.290 nan 0.000 0.482 9 G N -1.591 107.111 108.800 -0.164 0.000 2.658 9 G HA2 0.652 4.613 3.960 0.002 0.000 0.292 9 G HA3 0.652 4.613 3.960 0.002 0.000 0.292 9 G C 0.473 175.382 174.900 0.015 0.000 1.320 9 G CA 0.189 45.324 45.100 0.058 0.000 0.933 9 G HN 1.533 nan 8.290 nan 0.000 0.476 10 V N -0.950 118.997 119.914 0.054 0.000 0.588 10 V HA -0.310 3.811 4.120 0.002 0.000 0.092 10 V C 0.914 177.017 176.094 0.015 0.000 1.830 10 V CA 2.355 64.672 62.300 0.028 0.000 3.401 10 V CB -2.222 29.610 31.823 0.014 0.000 0.689 10 V HN 1.479 nan 8.190 nan 0.000 0.712 11 I N -2.747 117.823 120.570 0.001 0.000 3.174 11 I HA 0.847 5.018 4.170 0.002 0.000 0.313 11 I C -0.156 175.958 176.117 -0.006 0.000 1.155 11 I CA -0.295 61.005 61.300 0.000 0.000 0.977 11 I CB 2.112 40.111 38.000 -0.003 0.000 1.248 11 I HN 0.214 nan 8.210 nan 0.000 0.453 12 S N 0.783 116.483 115.700 -0.001 0.000 2.652 12 S HA 0.591 5.062 4.470 0.002 0.000 0.270 12 S C 0.850 175.445 174.600 -0.009 0.000 1.243 12 S CA 0.657 58.855 58.200 -0.003 0.000 0.999 12 S CB 0.825 64.029 63.200 0.007 0.000 0.973 12 S HN 1.710 nan 8.310 nan 0.000 0.544 13 G N 1.838 110.631 108.800 -0.011 0.000 2.198 13 G HA2 -0.226 3.735 3.960 0.002 0.000 0.260 13 G HA3 -0.226 3.735 3.960 0.002 0.000 0.260 13 G C 0.430 175.316 174.900 -0.023 0.000 1.025 13 G CA 0.462 45.553 45.100 -0.015 0.000 0.769 13 G HN 0.645 nan 8.290 nan 0.000 0.507 14 I N -0.124 120.428 120.570 -0.030 0.000 2.716 14 I HA 0.430 4.601 4.170 0.002 0.000 0.259 14 I C 1.982 178.072 176.117 -0.046 0.000 1.172 14 I CA 1.797 63.073 61.300 -0.041 0.000 1.478 14 I CB 0.152 38.118 38.000 -0.056 0.000 1.104 14 I HN 1.283 nan 8.210 nan 0.000 0.439 15 G N 0.413 109.186 108.800 -0.044 0.000 2.155 15 G HA2 -0.207 3.754 3.960 0.002 0.000 0.135 15 G HA3 -0.207 3.754 3.960 0.002 0.000 0.135 15 G C 1.060 175.933 174.900 -0.045 0.000 1.023 15 G CA 0.225 45.299 45.100 -0.044 0.000 0.688 15 G HN 0.302 nan 8.290 nan 0.000 0.499 16 K N 0.083 120.455 120.400 -0.047 0.000 2.113 16 K HA -0.087 4.234 4.320 0.002 0.000 0.208 16 K C 2.735 179.314 176.600 -0.035 0.000 1.047 16 K CA 1.562 57.822 56.287 -0.046 0.000 0.928 16 K CB -0.263 32.209 32.500 -0.047 0.000 0.716 16 K HN 0.443 nan 8.250 nan 0.000 0.446 17 G N 1.338 110.120 108.800 -0.031 0.000 2.446 17 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 17 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 17 G C 1.377 176.263 174.900 -0.023 0.000 1.168 17 G CA 0.834 45.919 45.100 -0.024 0.000 0.771 17 G HN 0.084 nan 8.290 nan 0.000 0.551 18 I N 0.449 121.001 120.570 -0.030 0.000 2.353 18 I HA 0.049 4.220 4.170 0.002 0.000 0.248 18 I C 2.454 178.557 176.117 -0.022 0.000 1.119 18 I CA 0.302 61.583 61.300 -0.032 0.000 1.417 18 I CB -0.343 37.628 38.000 -0.048 0.000 1.078 18 I HN 0.054 nan 8.210 nan 0.000 0.421 19 I N 0.541 121.098 120.570 -0.022 0.000 2.353 19 I HA -0.184 3.987 4.170 0.002 0.000 0.248 19 I C 2.563 178.682 176.117 0.005 0.000 1.119 19 I CA 1.413 62.709 61.300 -0.007 0.000 1.417 19 I CB -0.801 37.192 38.000 -0.012 0.000 1.078 19 I HN 0.128 nan 8.210 nan 0.000 0.421 20 A N -0.444 122.371 122.820 -0.009 0.000 1.902 20 A HA -0.186 4.135 4.320 0.002 0.000 0.217 20 A C 2.493 180.072 177.584 -0.009 0.000 1.181 20 A CA 2.243 54.271 52.037 -0.015 0.000 0.623 20 A CB -0.870 18.114 19.000 -0.027 0.000 0.818 20 A HN 0.401 nan 8.150 nan 0.000 0.443 21 S N -0.031 115.668 115.700 -0.003 0.000 2.371 21 S HA -0.089 4.382 4.470 0.002 0.000 0.224 21 S C 2.276 176.887 174.600 0.018 0.000 1.029 21 S CA 1.282 59.486 58.200 0.007 0.000 0.978 21 S CB -0.284 62.922 63.200 0.011 0.000 0.833 21 S HN 0.611 nan 8.310 nan 0.000 0.466 22 S N 1.330 117.042 115.700 0.021 0.000 2.370 22 S HA -0.077 4.394 4.470 0.002 0.000 0.226 22 S C 2.030 176.660 174.600 0.050 0.000 1.033 22 S CA 1.131 59.353 58.200 0.035 0.000 1.011 22 S CB -0.412 62.804 63.200 0.027 0.000 0.852 22 S HN 0.326 nan 8.310 nan 0.000 0.457 23 V N 1.587 121.535 119.914 0.056 0.000 2.407 23 V HA -0.130 3.991 4.120 0.002 0.000 0.248 23 V C 2.603 178.702 176.094 0.008 0.000 1.055 23 V CA 1.844 64.189 62.300 0.075 0.000 1.049 23 V CB -1.502 30.365 31.823 0.072 0.000 0.662 23 V HN 0.583 nan 8.190 nan 0.000 0.455 24 G N -0.025 108.769 108.800 -0.011 0.000 2.446 24 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 24 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 24 G C 1.690 176.592 174.900 0.005 0.000 1.168 24 G CA 1.643 46.732 45.100 -0.019 0.000 0.771 24 G HN 0.495 nan 8.290 nan 0.000 0.551 25 T N 2.030 116.597 114.554 0.022 0.000 2.737 25 T HA -0.104 4.247 4.350 0.002 0.000 0.265 25 T C 2.476 177.197 174.700 0.034 0.000 1.038 25 T CA 1.298 63.416 62.100 0.030 0.000 1.144 25 T CB -0.304 68.589 68.868 0.041 0.000 0.866 25 T HN 0.519 nan 8.240 nan 0.000 0.434 26 I N 0.170 120.769 120.570 0.048 0.000 2.208 26 I HA -0.129 4.042 4.170 0.002 0.000 0.245 26 I C 2.260 178.409 176.117 0.053 0.000 1.097 26 I CA 1.667 63.003 61.300 0.061 0.000 1.363 26 I CB -0.856 37.200 38.000 0.093 0.000 1.051 26 I HN 0.150 nan 8.210 nan 0.000 0.413 27 L N 0.917 122.163 121.223 0.038 0.000 2.056 27 L HA -0.140 4.201 4.340 0.002 0.000 0.207 27 L C 2.828 179.702 176.870 0.008 0.000 1.078 27 L CA 1.547 56.393 54.840 0.011 0.000 0.749 27 L CB -0.609 41.419 42.059 -0.051 0.000 0.901 27 L HN 0.205 nan 8.230 nan 0.000 0.433 28 K N 0.037 120.444 120.400 0.011 0.000 2.160 28 K HA -0.159 4.162 4.320 0.002 0.000 0.206 28 K C 1.739 178.347 176.600 0.014 0.000 1.047 28 K CA 1.673 57.970 56.287 0.017 0.000 0.930 28 K CB -0.234 32.278 32.500 0.019 0.000 0.720 28 K HN 0.341 nan 8.250 nan 0.000 0.450 29 S N -0.216 115.494 115.700 0.016 0.000 2.859 29 S HA 0.028 4.499 4.470 0.002 0.000 0.245 29 S C 0.640 175.250 174.600 0.015 0.000 1.008 29 S CA -0.329 57.879 58.200 0.014 0.000 1.089 29 S CB -0.559 62.651 63.200 0.017 0.000 0.798 29 S HN 0.234 nan 8.310 nan 0.000 0.477 30 C N 0.142 119.451 119.300 0.015 0.000 3.226 30 C HA 0.707 5.168 4.460 0.002 0.000 0.258 30 C C 1.698 176.693 174.990 0.009 0.000 1.688 30 C CA -0.613 58.413 59.018 0.014 0.000 1.774 30 C CB -0.767 26.985 27.740 0.019 0.000 3.167 30 C HN 0.787 nan 8.230 nan 0.000 0.509 31 G N 1.620 110.424 108.800 0.007 0.000 2.168 31 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 31 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 31 G C -0.094 174.815 174.900 0.015 0.000 0.997 31 G CA 0.142 45.245 45.100 0.006 0.000 0.708 31 G HN 0.601 nan 8.290 nan 0.000 0.520 32 L N 0.362 121.596 121.223 0.018 0.000 2.292 32 L HA 0.360 4.701 4.340 0.002 0.000 0.284 32 L C 0.952 177.864 176.870 0.070 0.000 1.065 32 L CA -0.881 53.972 54.840 0.023 0.000 0.806 32 L CB 1.153 43.208 42.059 -0.008 0.000 1.175 32 L HN 0.357 nan 8.230 nan 0.000 0.431 33 H N 3.730 122.773 119.070 -0.045 0.000 2.782 33 H HA 0.388 4.945 4.556 0.002 0.000 0.285 33 H C -1.049 174.242 175.328 -0.061 0.000 1.093 33 H CA -0.774 55.247 56.048 -0.046 0.000 1.410 33 H CB 0.852 30.589 29.762 -0.041 0.000 1.439 33 H HN 0.308 nan 8.280 nan 0.000 0.469 34 V N 4.671 124.662 119.914 0.129 0.000 2.732 34 V HA 0.285 4.406 4.120 0.002 0.000 0.310 34 V C 0.447 176.525 176.094 -0.026 0.000 1.053 34 V CA -0.525 61.756 62.300 -0.032 0.000 0.957 34 V CB 1.911 33.721 31.823 -0.022 0.000 1.018 34 V HN 0.847 nan 8.190 nan 0.000 0.452 35 T N 1.489 115.983 114.554 -0.100 0.000 2.838 35 T HA 0.659 5.010 4.350 0.002 0.000 0.292 35 T C -1.014 173.660 174.700 -0.043 0.000 1.113 35 T CA -0.319 61.741 62.100 -0.066 0.000 1.008 35 T CB 1.929 70.721 68.868 -0.125 0.000 1.259 35 T HN 0.703 nan 8.240 nan 0.000 0.520 36 S N 1.292 116.985 115.700 -0.012 0.000 2.541 36 S HA 0.738 5.209 4.470 0.002 0.000 0.280 36 S C -1.406 173.221 174.600 0.045 0.000 1.112 36 S CA -0.713 57.492 58.200 0.009 0.000 0.925 36 S CB 1.111 64.320 63.200 0.014 0.000 1.067 36 S HN 0.557 nan 8.310 nan 0.000 0.479 37 I N 2.527 123.138 120.570 0.069 0.000 2.498 37 I HA 0.496 4.667 4.170 0.002 0.000 0.290 37 I C -0.382 175.780 176.117 0.074 0.000 1.032 37 I CA -0.984 60.399 61.300 0.138 0.000 1.073 37 I CB 1.715 39.858 38.000 0.238 0.000 1.251 37 I HN 0.527 nan 8.210 nan 0.000 0.426 38 K N 6.979 127.413 120.400 0.057 0.000 2.293 38 K HA 0.600 4.921 4.320 0.002 0.000 0.267 38 K C -1.198 175.340 176.600 -0.103 0.000 1.010 38 K CA -0.114 56.158 56.287 -0.025 0.000 0.875 38 K CB 0.693 33.182 32.500 -0.019 0.000 1.106 38 K HN 0.565 nan 8.250 nan 0.000 0.450 39 I N 3.890 124.346 120.570 -0.189 0.000 2.304 39 I HA 0.216 4.387 4.170 0.002 0.000 0.291 39 I C -0.416 175.414 176.117 -0.478 0.000 1.018 39 I CA -0.529 60.536 61.300 -0.392 0.000 1.260 39 I CB 1.309 39.000 38.000 -0.515 0.000 1.390 39 I HN 0.505 nan 8.210 nan 0.000 0.475 40 D N 9.408 129.462 120.400 -0.577 0.000 2.454 40 D HA 0.190 4.831 4.640 0.002 0.000 0.225 40 D C -1.618 174.236 176.300 -0.742 0.000 1.081 40 D CA -1.339 52.187 54.000 -0.791 0.000 0.864 40 D CB 1.677 41.687 40.800 -1.316 0.000 1.040 40 D HN 0.314 nan 8.370 nan 0.000 0.517 41 P HA -0.132 nan 4.420 nan 0.000 0.234 41 P C 0.209 177.512 177.300 0.005 0.000 1.162 41 P CA 0.471 63.507 63.100 -0.107 0.000 0.759 41 P CB -0.440 31.276 31.700 0.026 0.000 0.813 42 Y N -2.456 117.854 120.300 0.018 0.000 2.326 42 Y HA 0.260 4.811 4.550 0.002 0.000 0.333 42 Y C 1.712 177.616 175.900 0.006 0.000 1.240 42 Y CA -1.225 56.880 58.100 0.008 0.000 1.365 42 Y CB 0.216 38.671 38.460 -0.008 0.000 1.289 42 Y HN -0.356 nan 8.280 nan 0.000 0.548 43 I N 1.034 121.743 120.570 0.232 0.000 2.916 43 I HA -0.176 3.995 4.170 0.002 0.000 0.267 43 I C 0.538 176.736 176.117 0.136 0.000 1.263 43 I CA 0.379 61.743 61.300 0.107 0.000 1.471 43 I CB -1.425 36.587 38.000 0.020 0.000 1.089 43 I HN 0.725 nan 8.210 nan 0.000 0.468 44 N N 2.022 120.855 118.700 0.222 0.000 2.374 44 N HA -0.010 4.731 4.740 0.002 0.000 0.241 44 N C 0.557 176.167 175.510 0.167 0.000 1.262 44 N CA 0.377 53.522 53.050 0.158 0.000 0.880 44 N CB 1.332 39.877 38.487 0.098 0.000 1.105 44 N HN 0.181 nan 8.380 nan 0.000 0.438 45 I N 0.492 121.126 120.570 0.107 0.000 3.626 45 I HA 0.234 4.405 4.170 0.002 0.000 0.345 45 I C 0.154 176.325 176.117 0.089 0.000 1.502 45 I CA 0.078 61.432 61.300 0.091 0.000 1.135 45 I CB -0.265 37.780 38.000 0.074 0.000 1.456 45 I HN 0.328 nan 8.210 nan 0.000 0.460 88 L N 3.020 124.037 121.223 -0.343 0.000 2.365 88 L HA 0.734 5.075 4.340 0.002 0.000 0.273 88 L C -0.263 176.337 176.870 -0.449 0.000 1.000 88 L CA -0.061 54.339 54.840 -0.733 0.000 0.819 88 L CB 1.795 43.022 42.059 -1.387 0.000 1.284 88 L HN 0.608 nan 8.230 nan 0.000 0.418 89 T N -0.714 113.655 114.554 -0.308 0.000 2.926 89 T HA 0.383 4.734 4.350 0.002 0.000 0.289 89 T C 0.828 175.562 174.700 0.058 0.000 1.054 89 T CA 0.009 62.000 62.100 -0.181 0.000 1.015 89 T CB 1.359 70.168 68.868 -0.099 0.000 1.167 89 T HN 0.531 nan 8.240 nan 0.000 0.526 90 T N 1.019 115.675 114.554 0.171 0.000 2.708 90 T HA 0.047 4.398 4.350 0.002 0.000 0.266 90 T C 2.242 177.070 174.700 0.215 0.000 1.037 90 T CA 1.894 64.162 62.100 0.281 0.000 1.146 90 T CB -1.067 67.908 68.868 0.179 0.000 0.865 90 T HN 0.859 nan 8.240 nan 0.000 0.435 91 G N 1.295 110.167 108.800 0.119 0.000 2.440 91 G HA2 -0.260 3.701 3.960 0.002 0.000 0.218 91 G HA3 -0.260 3.701 3.960 0.002 0.000 0.218 91 G C 1.512 176.495 174.900 0.139 0.000 1.154 91 G CA 1.198 46.364 45.100 0.110 0.000 0.767 91 G HN 0.451 nan 8.290 nan 0.000 0.552 92 K N -0.390 120.064 120.400 0.091 0.000 1.991 92 K HA -0.092 4.229 4.320 0.002 0.000 0.212 92 K C 2.370 179.018 176.600 0.081 0.000 1.049 92 K CA 1.424 57.742 56.287 0.051 0.000 0.932 92 K CB -0.300 32.164 32.500 -0.060 0.000 0.717 92 K HN 0.231 nan 8.250 nan 0.000 0.441 93 I N 0.440 121.043 120.570 0.054 0.000 2.394 93 I HA -0.204 3.967 4.170 0.002 0.000 0.251 93 I C 1.548 177.737 176.117 0.120 0.000 1.136 93 I CA 1.266 62.602 61.300 0.059 0.000 1.425 93 I CB -0.165 37.814 38.000 -0.035 0.000 1.079 93 I HN 0.236 nan 8.210 nan 0.000 0.425 94 Y N -0.142 120.183 120.300 0.042 0.000 2.184 94 Y HA -0.254 4.296 4.550 0.002 0.000 0.290 94 Y C 2.691 178.629 175.900 0.063 0.000 1.129 94 Y CA 1.933 60.053 58.100 0.033 0.000 1.144 94 Y CB -0.636 37.828 38.460 0.007 0.000 0.995 94 Y HN 0.207 nan 8.280 nan 0.000 0.513 95 Q N -0.693 119.248 119.800 0.234 0.000 2.124 95 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 95 Q C 2.027 178.132 176.000 0.175 0.000 0.977 95 Q CA 1.707 57.612 55.803 0.169 0.000 0.850 95 Q CB -0.779 28.046 28.738 0.144 0.000 0.901 95 Q HN 0.558 nan 8.270 nan 0.000 0.429 96 Y N -0.294 120.047 120.300 0.068 0.000 2.070 96 Y HA -0.245 4.306 4.550 0.002 0.000 0.280 96 Y C 1.987 177.930 175.900 0.072 0.000 1.148 96 Y CA 1.973 60.113 58.100 0.066 0.000 1.125 96 Y CB -0.689 37.810 38.460 0.065 0.000 0.975 96 Y HN 0.008 nan 8.280 nan 0.000 0.492 97 V N 0.509 120.407 119.914 -0.027 0.000 2.343 97 V HA -0.323 3.798 4.120 0.002 0.000 0.247 97 V C 2.526 178.618 176.094 -0.003 0.000 1.051 97 V CA 2.070 64.333 62.300 -0.062 0.000 1.036 97 V CB -0.764 31.015 31.823 -0.072 0.000 0.654 97 V HN 0.459 nan 8.190 nan 0.000 0.451 98 I N 1.772 122.351 120.570 0.015 0.000 2.091 98 I HA -0.307 3.864 4.170 0.002 0.000 0.239 98 I C 2.357 178.485 176.117 0.020 0.000 1.061 98 I CA 2.388 63.707 61.300 0.031 0.000 1.317 98 I CB -0.530 37.511 38.000 0.068 0.000 1.031 98 I HN 0.586 nan 8.210 nan 0.000 0.401 99 N N 0.757 119.463 118.700 0.010 0.000 2.457 99 N HA -0.180 4.561 4.740 0.002 0.000 0.180 99 N C 1.499 176.979 175.510 -0.050 0.000 1.050 99 N CA 0.909 53.956 53.050 -0.005 0.000 0.906 99 N CB -0.430 38.066 38.487 0.016 0.000 0.968 99 N HN 0.278 nan 8.380 nan 0.000 0.445 100 K N 0.664 120.996 120.400 -0.112 0.000 2.032 100 K HA -0.155 4.166 4.320 0.002 0.000 0.209 100 K C 1.909 178.434 176.600 -0.126 0.000 1.048 100 K CA 1.337 57.501 56.287 -0.206 0.000 0.927 100 K CB -0.080 32.205 32.500 -0.358 0.000 0.712 100 K HN 0.180 nan 8.250 nan 0.000 0.441 101 E N 0.681 120.922 120.200 0.067 0.000 2.077 101 E HA -0.223 4.128 4.350 0.002 0.000 0.193 101 E C 2.017 178.638 176.600 0.035 0.000 0.989 101 E CA 1.201 57.697 56.400 0.159 0.000 0.800 101 E CB 0.043 29.839 29.700 0.160 0.000 0.746 101 E HN 0.078 nan 8.360 nan 0.000 0.452 102 R N 1.125 121.630 120.500 0.009 0.000 2.152 102 R HA -0.078 4.263 4.340 0.002 0.000 0.232 102 R C 1.610 177.903 176.300 -0.013 0.000 1.117 102 R CA 1.454 57.553 56.100 -0.000 0.000 0.981 102 R CB -0.094 30.207 30.300 0.002 0.000 0.870 102 R HN 0.085 nan 8.270 nan 0.000 0.451 103 K N -1.355 119.027 120.400 -0.031 0.000 2.811 103 K HA 0.225 4.546 4.320 0.002 0.000 0.217 103 K C 0.313 176.878 176.600 -0.058 0.000 1.115 103 K CA 0.462 56.725 56.287 -0.040 0.000 1.179 103 K CB 0.200 32.673 32.500 -0.044 0.000 0.994 103 K HN 0.125 nan 8.250 nan 0.000 0.464 104 G N 1.767 110.540 108.800 -0.045 0.000 2.212 104 G HA2 -0.302 3.659 3.960 0.002 0.000 0.267 104 G HA3 -0.302 3.659 3.960 0.002 0.000 0.267 104 G C 0.210 175.058 174.900 -0.086 0.000 1.002 104 G CA 0.758 45.833 45.100 -0.042 0.000 0.729 104 G HN 0.542 nan 8.290 nan 0.000 0.517 105 D N -0.906 119.384 120.400 -0.184 0.000 2.182 105 D HA -0.047 4.594 4.640 0.002 0.000 0.201 105 D C 1.725 177.819 176.300 -0.343 0.000 0.986 105 D CA 1.047 54.855 54.000 -0.320 0.000 0.847 105 D CB -0.188 40.291 40.800 -0.535 0.000 0.942 105 D HN 0.698 nan 8.370 nan 0.000 0.467 106 Y N -0.571 119.700 120.300 -0.048 0.000 2.461 106 Y HA 0.199 4.750 4.550 0.002 0.000 0.277 106 Y C 0.341 176.223 175.900 -0.031 0.000 1.182 106 Y CA -0.554 57.522 58.100 -0.040 0.000 1.276 106 Y CB 0.355 38.754 38.460 -0.101 0.000 1.087 106 Y HN -0.276 nan 8.280 nan 0.000 0.519 107 L N 0.534 121.795 121.223 0.064 0.000 3.634 107 L HA -0.262 4.079 4.340 0.002 0.000 0.423 107 L C 1.271 178.163 176.870 0.037 0.000 1.253 107 L CA 1.081 55.943 54.840 0.038 0.000 0.885 107 L CB -1.960 40.121 42.059 0.036 0.000 1.789 107 L HN 0.542 nan 8.230 nan 0.000 0.904 108 G N -1.590 107.230 108.800 0.033 0.000 2.168 108 G HA2 -0.347 3.614 3.960 0.002 0.000 0.263 108 G HA3 -0.347 3.614 3.960 0.002 0.000 0.263 108 G C 0.509 175.412 174.900 0.005 0.000 0.977 108 G CA 0.805 45.914 45.100 0.014 0.000 0.659 108 G HN 0.804 nan 8.290 nan 0.000 0.533 109 K N 0.042 120.448 120.400 0.010 0.000 2.166 109 K HA 0.675 4.996 4.320 0.002 0.000 0.245 109 K C 0.199 176.754 176.600 -0.075 0.000 0.967 109 K CA -0.091 56.189 56.287 -0.012 0.000 0.863 109 K CB 1.384 33.896 32.500 0.019 0.000 1.107 109 K HN 0.464 nan 8.250 nan 0.000 0.436 110 T N -0.744 113.757 114.554 -0.088 0.000 2.834 110 T HA 0.196 4.547 4.350 0.002 0.000 0.298 110 T C 0.154 174.670 174.700 -0.307 0.000 0.966 110 T CA -0.713 61.300 62.100 -0.146 0.000 1.141 110 T CB 0.393 69.209 68.868 -0.086 0.000 0.905 110 T HN 0.330 nan 8.240 nan 0.000 0.535 111 V N 4.925 124.561 119.914 -0.463 0.000 2.498 111 V HA 0.387 4.508 4.120 0.002 0.000 0.279 111 V C 0.327 176.171 176.094 -0.417 0.000 1.048 111 V CA -0.436 61.353 62.300 -0.853 0.000 0.967 111 V CB 0.951 32.240 31.823 -0.891 0.000 0.988 111 V HN 0.986 nan 8.190 nan 0.000 0.473 112 Q N 1.999 121.664 119.800 -0.225 0.000 2.587 112 Q HA 0.473 4.814 4.340 0.002 0.000 0.293 112 Q C 0.628 176.609 176.000 -0.032 0.000 1.083 112 Q CA -0.886 54.892 55.803 -0.043 0.000 0.792 112 Q CB 2.219 30.977 28.738 0.032 0.000 1.484 112 Q HN 0.345 nan 8.270 nan 0.000 0.446 113 V N -0.151 119.727 119.914 -0.060 0.000 2.295 113 V HA -0.072 4.049 4.120 0.002 0.000 0.246 113 V C 0.472 176.506 176.094 -0.101 0.000 1.049 113 V CA 1.157 63.393 62.300 -0.106 0.000 1.024 113 V CB 0.060 31.839 31.823 -0.073 0.000 0.648 113 V HN 0.447 nan 8.190 nan 0.000 0.447 114 V N 1.890 121.761 119.914 -0.071 0.000 2.398 114 V HA 0.311 4.432 4.120 0.002 0.000 0.286 114 V C -1.315 174.707 176.094 -0.119 0.000 1.026 114 V CA -0.974 61.268 62.300 -0.097 0.000 0.868 114 V CB 1.403 33.181 31.823 -0.075 0.000 0.982 114 V HN 0.325 nan 8.190 nan 0.000 0.443 115 P HA 0.104 nan 4.420 nan 0.000 0.261 115 P C 0.663 177.784 177.300 -0.298 0.000 1.268 115 P CA 0.490 63.417 63.100 -0.288 0.000 0.833 115 P CB 0.414 31.914 31.700 -0.333 0.000 1.231 116 H N -0.154 118.817 119.070 -0.165 0.000 2.307 116 H HA -0.003 4.554 4.556 0.002 0.000 0.303 116 H C 1.853 177.083 175.328 -0.164 0.000 1.073 116 H CA 1.174 57.102 56.048 -0.200 0.000 1.338 116 H CB -0.755 28.743 29.762 -0.440 0.000 1.389 116 H HN -0.027 nan 8.280 nan 0.000 0.503 117 I N 0.703 121.201 120.570 -0.119 0.000 2.179 117 I HA -0.250 3.921 4.170 0.002 0.000 0.242 117 I C 2.490 178.496 176.117 -0.184 0.000 1.088 117 I CA 1.874 63.038 61.300 -0.227 0.000 1.357 117 I CB -0.736 37.010 38.000 -0.423 0.000 1.051 117 I HN 0.478 nan 8.210 nan 0.000 0.409 118 T N -2.271 112.178 114.554 -0.176 0.000 2.833 118 T HA -0.167 4.184 4.350 0.002 0.000 0.269 118 T C 1.629 176.261 174.700 -0.114 0.000 1.054 118 T CA 1.483 63.481 62.100 -0.170 0.000 1.135 118 T CB -0.504 68.277 68.868 -0.145 0.000 0.869 118 T HN 0.203 nan 8.240 nan 0.000 0.466 119 D N 2.072 122.431 120.400 -0.068 0.000 2.097 119 D HA 0.096 4.737 4.640 0.002 0.000 0.197 119 D C 2.549 178.877 176.300 0.047 0.000 0.984 119 D CA 1.422 55.418 54.000 -0.006 0.000 0.826 119 D CB -0.843 39.962 40.800 0.008 0.000 0.973 119 D HN 0.525 nan 8.370 nan 0.000 0.460 120 A N 0.991 123.860 122.820 0.081 0.000 1.873 120 A HA -0.222 4.099 4.320 0.002 0.000 0.218 120 A C 2.383 180.033 177.584 0.110 0.000 1.193 120 A CA 1.466 53.608 52.037 0.175 0.000 0.629 120 A CB -0.984 18.156 19.000 0.233 0.000 0.826 120 A HN 0.241 nan 8.150 nan 0.000 0.447 121 I N -0.769 119.797 120.570 -0.007 0.000 2.208 121 I HA -0.345 3.826 4.170 0.002 0.000 0.245 121 I C 2.835 178.916 176.117 -0.061 0.000 1.097 121 I CA 1.834 63.108 61.300 -0.044 0.000 1.363 121 I CB -0.523 37.371 38.000 -0.176 0.000 1.051 121 I HN 0.465 nan 8.210 nan 0.000 0.413 122 Q N 0.367 120.096 119.800 -0.119 0.000 2.119 122 Q HA -0.212 4.129 4.340 0.002 0.000 0.201 122 Q C 2.119 178.133 176.000 0.023 0.000 0.972 122 Q CA 1.391 57.108 55.803 -0.144 0.000 0.847 122 Q CB -0.041 28.702 28.738 0.008 0.000 0.903 122 Q HN 0.538 nan 8.270 nan 0.000 0.433 123 E N -0.332 119.924 120.200 0.093 0.000 2.072 123 E HA -0.189 4.162 4.350 0.002 0.000 0.190 123 E C 1.482 178.148 176.600 0.110 0.000 0.982 123 E CA 0.699 57.169 56.400 0.117 0.000 0.803 123 E CB -0.125 29.651 29.700 0.128 0.000 0.755 123 E HN 0.378 nan 8.360 nan 0.000 0.453 124 W N 1.028 122.301 121.300 -0.045 0.000 2.335 124 W HA -0.250 4.411 4.660 0.002 0.000 0.311 124 W C 2.043 178.545 176.519 -0.027 0.000 1.213 124 W CA 1.400 58.709 57.345 -0.060 0.000 1.274 124 W CB -0.285 29.127 29.460 -0.080 0.000 1.148 124 W HN -0.170 nan 8.180 nan 0.000 0.498 125 V N 1.143 121.219 119.914 0.270 0.000 2.282 125 V HA -0.419 3.702 4.120 0.002 0.000 0.249 125 V C 2.228 178.371 176.094 0.082 0.000 1.057 125 V CA 2.508 64.906 62.300 0.163 0.000 1.032 125 V CB -0.947 30.854 31.823 -0.037 0.000 0.645 125 V HN 0.256 nan 8.190 nan 0.000 0.447 126 M N -1.093 118.569 119.600 0.103 0.000 2.132 126 M HA -0.154 4.327 4.480 0.002 0.000 0.263 126 M C 2.424 178.748 176.300 0.041 0.000 1.065 126 M CA 1.722 57.133 55.300 0.184 0.000 1.122 126 M CB -0.482 32.250 32.600 0.221 0.000 1.365 126 M HN 0.180 nan 8.290 nan 0.000 0.411 127 R N -0.147 120.302 120.500 -0.084 0.000 2.105 127 R HA -0.188 4.153 4.340 0.002 0.000 0.239 127 R C 2.223 178.377 176.300 -0.243 0.000 1.135 127 R CA 1.379 57.371 56.100 -0.181 0.000 0.967 127 R CB -0.286 29.839 30.300 -0.291 0.000 0.861 127 R HN 0.329 nan 8.270 nan 0.000 0.442 128 Q N -0.108 119.483 119.800 -0.349 0.000 2.096 128 Q HA 0.069 4.410 4.340 0.002 0.000 0.197 128 Q C 1.981 177.895 176.000 -0.143 0.000 0.964 128 Q CA 1.546 57.150 55.803 -0.331 0.000 0.838 128 Q CB -0.302 28.137 28.738 -0.499 0.000 0.906 128 Q HN 0.328 nan 8.270 nan 0.000 0.444 129 A N 0.096 122.889 122.820 -0.044 0.000 2.148 129 A HA -0.172 4.149 4.320 0.002 0.000 0.222 129 A C 1.695 179.225 177.584 -0.089 0.000 1.161 129 A CA 1.257 53.280 52.037 -0.023 0.000 0.662 129 A CB -0.658 18.407 19.000 0.109 0.000 0.799 129 A HN 0.388 nan 8.150 nan 0.000 0.466 130 L N -0.443 120.734 121.223 -0.077 0.000 2.529 130 L HA 0.159 4.500 4.340 0.002 0.000 0.223 130 L C -0.115 176.707 176.870 -0.079 0.000 1.113 130 L CA -0.343 54.451 54.840 -0.077 0.000 0.861 130 L CB -0.037 41.992 42.059 -0.050 0.000 1.012 130 L HN 0.181 nan 8.230 nan 0.000 0.461 131 I N 2.504 123.022 120.570 -0.086 0.000 2.337 131 I HA 0.224 4.395 4.170 0.002 0.000 0.291 131 I C -1.677 174.429 176.117 -0.018 0.000 1.046 131 I CA -2.284 58.982 61.300 -0.056 0.000 1.324 131 I CB 0.204 38.161 38.000 -0.073 0.000 1.409 131 I HN -0.090 nan 8.210 nan 0.000 0.494 138 L N 0.981 122.233 121.223 0.048 0.000 2.367 138 L HA 0.375 4.716 4.340 0.002 0.000 0.275 138 L C 0.761 177.717 176.870 0.143 0.000 1.129 138 L CA -0.482 54.403 54.840 0.076 0.000 0.839 138 L CB 0.885 42.988 42.059 0.073 0.000 1.133 138 L HN 0.291 nan 8.230 nan 0.000 0.453 139 E N 3.596 123.833 120.200 0.062 0.000 2.383 139 E HA 0.153 4.504 4.350 0.002 0.000 0.264 139 E C -2.183 174.337 176.600 -0.133 0.000 1.050 139 E CA -1.771 54.620 56.400 -0.016 0.000 0.896 139 E CB 0.324 29.996 29.700 -0.046 0.000 0.982 139 E HN 0.337 nan 8.360 nan 0.000 0.424 140 P HA -0.068 nan 4.420 nan 0.000 0.265 140 P C -0.198 176.907 177.300 -0.325 0.000 1.193 140 P CA 0.528 63.212 63.100 -0.693 0.000 0.765 140 P CB 0.527 31.870 31.700 -0.596 0.000 0.823 141 Q N 0.721 120.373 119.800 -0.248 0.000 2.226 141 Q HA 0.094 4.435 4.340 0.002 0.000 0.199 141 Q C 0.116 175.988 176.000 -0.214 0.000 0.945 141 Q CA 0.772 56.473 55.803 -0.170 0.000 0.861 141 Q CB 0.237 28.917 28.738 -0.096 0.000 0.953 141 Q HN 0.271 nan 8.270 nan 0.000 0.490 142 V N 0.071 119.849 119.914 -0.226 0.000 2.769 142 V HA 0.353 4.474 4.120 0.002 0.000 0.312 142 V C -0.857 175.080 176.094 -0.262 0.000 1.061 142 V CA -1.116 61.029 62.300 -0.258 0.000 0.931 142 V CB 2.051 33.739 31.823 -0.225 0.000 1.010 142 V HN 0.239 nan 8.190 nan 0.000 0.433 143 C N 4.399 123.527 119.300 -0.286 0.000 2.441 143 C HA 0.810 5.271 4.460 0.002 0.000 0.318 143 C C -0.484 174.437 174.990 -0.115 0.000 1.222 143 C CA -0.212 58.698 59.018 -0.181 0.000 1.474 143 C CB 0.763 28.411 27.740 -0.152 0.000 2.125 143 C HN 0.731 nan 8.230 nan 0.000 0.479 144 V N 7.822 127.682 119.914 -0.090 0.000 2.370 144 V HA 0.454 4.575 4.120 0.002 0.000 0.283 144 V C -0.205 175.860 176.094 -0.048 0.000 1.023 144 V CA -0.397 61.846 62.300 -0.096 0.000 0.857 144 V CB 1.203 32.964 31.823 -0.104 0.000 0.985 144 V HN 0.684 nan 8.190 nan 0.000 0.443 145 I N 3.869 124.396 120.570 -0.072 0.000 2.306 145 I HA 0.372 4.543 4.170 0.002 0.000 0.288 145 I C 0.428 176.484 176.117 -0.100 0.000 1.036 145 I CA -0.489 60.773 61.300 -0.063 0.000 1.221 145 I CB 0.857 38.777 38.000 -0.133 0.000 1.385 145 I HN 0.731 nan 8.210 nan 0.000 0.472 146 E N 5.788 125.951 120.200 -0.063 0.000 2.129 146 E HA 0.198 4.549 4.350 0.002 0.000 0.283 146 E C -1.043 175.502 176.600 -0.092 0.000 1.080 146 E CA -0.688 55.669 56.400 -0.071 0.000 0.867 146 E CB 0.930 30.598 29.700 -0.052 0.000 1.056 146 E HN 0.421 nan 8.360 nan 0.000 0.404 147 L N 5.748 126.914 121.223 -0.094 0.000 2.255 147 L HA 0.457 4.798 4.340 0.002 0.000 0.289 147 L C 0.213 177.025 176.870 -0.096 0.000 1.046 147 L CA 0.022 54.801 54.840 -0.102 0.000 0.816 147 L CB 0.874 42.913 42.059 -0.033 0.000 1.197 147 L HN 0.550 nan 8.230 nan 0.000 0.427 148 G N 2.873 111.582 108.800 -0.152 0.000 2.599 148 G HA2 0.537 4.498 3.960 0.002 0.000 0.264 148 G HA3 0.537 4.498 3.960 0.002 0.000 0.264 148 G C 0.138 174.994 174.900 -0.074 0.000 1.200 148 G CA 0.141 45.172 45.100 -0.114 0.000 0.896 148 G HN 1.375 nan 8.290 nan 0.000 0.536 149 G N -1.372 107.411 108.800 -0.029 0.000 2.660 149 G HA2 0.213 4.174 3.960 0.002 0.000 0.215 149 G HA3 0.213 4.174 3.960 0.002 0.000 0.215 149 G C -0.228 174.687 174.900 0.024 0.000 1.345 149 G CA 0.005 45.112 45.100 0.011 0.000 0.877 149 G HN 1.382 nan 8.290 nan 0.000 0.549 150 T N -0.259 114.322 114.554 0.044 0.000 2.876 150 T HA 0.581 4.932 4.350 0.002 0.000 0.289 150 T C 0.432 175.182 174.700 0.085 0.000 1.014 150 T CA -0.221 61.914 62.100 0.058 0.000 0.986 150 T CB 2.081 70.976 68.868 0.044 0.000 1.021 150 T HN 1.107 nan 8.240 nan 0.000 0.458 151 V N 2.883 122.869 119.914 0.121 0.000 2.644 151 V HA 0.333 4.454 4.120 0.002 0.000 0.305 151 V C 1.597 177.742 176.094 0.086 0.000 1.053 151 V CA 2.179 64.552 62.300 0.121 0.000 1.186 151 V CB 0.218 32.134 31.823 0.155 0.000 0.895 151 V HN 1.318 nan 8.190 nan 0.000 0.490 152 G N 3.979 112.822 108.800 0.071 0.000 2.313 152 G HA2 -0.188 3.773 3.960 0.002 0.000 0.215 152 G HA3 -0.188 3.773 3.960 0.002 0.000 0.215 152 G C 0.013 174.945 174.900 0.053 0.000 1.023 152 G CA -0.018 45.114 45.100 0.054 0.000 0.626 152 G HN 0.668 nan 8.290 nan 0.000 0.503 153 D N 0.372 120.809 120.400 0.061 0.000 2.515 153 D HA 0.165 4.806 4.640 0.002 0.000 0.232 153 D C 1.705 178.044 176.300 0.064 0.000 1.157 153 D CA 0.420 54.456 54.000 0.059 0.000 0.871 153 D CB 0.853 41.694 40.800 0.067 0.000 1.200 153 D HN 0.325 nan 8.370 nan 0.000 0.466 154 I N 1.039 121.640 120.570 0.052 0.000 2.394 154 I HA -0.253 3.918 4.170 0.002 0.000 0.251 154 I C 1.405 177.560 176.117 0.063 0.000 1.136 154 I CA 1.233 62.562 61.300 0.047 0.000 1.425 154 I CB 0.232 38.250 38.000 0.029 0.000 1.079 154 I HN 0.238 nan 8.210 nan 0.000 0.425 155 E N 0.904 121.151 120.200 0.078 0.000 2.150 155 E HA -0.166 4.185 4.350 0.002 0.000 0.193 155 E C 2.099 178.825 176.600 0.211 0.000 0.985 155 E CA 1.552 58.020 56.400 0.115 0.000 0.814 155 E CB -0.084 29.684 29.700 0.113 0.000 0.752 155 E HN 0.631 nan 8.360 nan 0.000 0.466 156 S N -0.457 115.365 115.700 0.204 0.000 2.575 156 S HA 0.072 4.543 4.470 0.002 0.000 0.215 156 S C 1.677 176.421 174.600 0.240 0.000 0.966 156 S CA -0.061 58.325 58.200 0.310 0.000 0.911 156 S CB 0.085 63.408 63.200 0.206 0.000 0.780 156 S HN 0.028 nan 8.310 nan 0.000 0.514 157 M N 2.098 121.776 119.600 0.130 0.000 2.080 157 M HA 0.014 4.495 4.480 0.002 0.000 0.260 157 M C -0.838 175.477 176.300 0.025 0.000 1.068 157 M CA 1.219 56.564 55.300 0.075 0.000 1.109 157 M CB -2.740 29.886 32.600 0.045 0.000 1.342 157 M HN 0.219 nan 8.290 nan 0.000 0.405 158 P HA -0.107 nan 4.420 nan 0.000 0.217 158 P C 1.522 178.658 177.300 -0.273 0.000 1.150 158 P CA 1.327 64.287 63.100 -0.233 0.000 0.832 158 P CB -0.249 31.201 31.700 -0.416 0.000 0.787 159 F N -1.244 118.712 119.950 0.010 0.000 2.187 159 F HA -0.012 4.516 4.527 0.002 0.000 0.295 159 F C 2.279 178.143 175.800 0.107 0.000 1.091 159 F CA 0.725 58.727 58.000 0.003 0.000 1.308 159 F CB -0.818 38.227 39.000 0.076 0.000 1.030 159 F HN -0.234 nan 8.300 nan 0.000 0.487 160 I N 0.020 120.785 120.570 0.324 0.000 2.361 160 I HA -0.237 3.934 4.170 0.002 0.000 0.251 160 I C 2.382 178.616 176.117 0.195 0.000 1.133 160 I CA 1.274 62.746 61.300 0.286 0.000 1.413 160 I CB -0.272 37.848 38.000 0.200 0.000 1.073 160 I HN 0.099 nan 8.210 nan 0.000 0.424 161 E N 1.510 121.766 120.200 0.094 0.000 2.107 161 E HA -0.138 4.213 4.350 0.002 0.000 0.191 161 E C 2.106 178.707 176.600 0.001 0.000 0.982 161 E CA 1.434 57.858 56.400 0.041 0.000 0.809 161 E CB -0.123 29.572 29.700 -0.007 0.000 0.756 161 E HN 0.383 nan 8.360 nan 0.000 0.459 162 A N -0.325 122.443 122.820 -0.088 0.000 1.902 162 A HA -0.123 4.198 4.320 0.002 0.000 0.217 162 A C 1.943 179.406 177.584 -0.201 0.000 1.181 162 A CA 1.477 53.379 52.037 -0.226 0.000 0.623 162 A CB -0.798 17.942 19.000 -0.434 0.000 0.818 162 A HN 0.346 nan 8.150 nan 0.000 0.443 163 F N -0.698 119.295 119.950 0.071 0.000 2.335 163 F HA 0.099 4.627 4.527 0.002 0.000 0.296 163 F C 2.271 178.061 175.800 -0.016 0.000 1.091 163 F CA 0.869 58.910 58.000 0.068 0.000 1.399 163 F CB -0.405 38.712 39.000 0.195 0.000 1.067 163 F HN 0.180 nan 8.300 nan 0.000 0.520 164 R N 0.681 121.304 120.500 0.204 0.000 2.096 164 R HA -0.247 4.094 4.340 0.002 0.000 0.240 164 R C 2.006 178.420 176.300 0.191 0.000 1.139 164 R CA 2.178 58.372 56.100 0.157 0.000 0.952 164 R CB -0.395 30.001 30.300 0.159 0.000 0.854 164 R HN 0.331 nan 8.270 nan 0.000 0.436 165 Q N -0.939 118.954 119.800 0.156 0.000 2.119 165 Q HA -0.161 4.180 4.340 0.002 0.000 0.201 165 Q C 1.871 177.959 176.000 0.148 0.000 0.972 165 Q CA 1.638 57.541 55.803 0.168 0.000 0.847 165 Q CB -0.104 28.675 28.738 0.070 0.000 0.903 165 Q HN 0.379 nan 8.270 nan 0.000 0.433 166 F N 1.934 121.815 119.950 -0.115 0.000 2.206 166 F HA -0.201 4.327 4.527 0.002 0.000 0.298 166 F C 2.519 178.074 175.800 -0.409 0.000 1.090 166 F CA 1.368 59.241 58.000 -0.211 0.000 1.323 166 F CB 0.052 38.951 39.000 -0.168 0.000 1.028 166 F HN 0.082 nan 8.300 nan 0.000 0.492 167 Q N -0.690 118.703 119.800 -0.679 0.000 2.181 167 Q HA -0.246 4.095 4.340 0.002 0.000 0.205 167 Q C 1.656 177.275 176.000 -0.634 0.000 0.980 167 Q CA 1.971 57.188 55.803 -0.976 0.000 0.862 167 Q CB -1.021 27.111 28.738 -1.010 0.000 0.905 167 Q HN 0.448 nan 8.270 nan 0.000 0.429 168 F N 1.079 120.881 119.950 -0.246 0.000 2.512 168 F HA 0.166 4.694 4.527 0.001 0.000 0.296 168 F C 2.151 177.847 175.800 -0.173 0.000 1.110 168 F CA 0.526 58.433 58.000 -0.155 0.000 1.446 168 F CB 0.114 39.054 39.000 -0.101 0.000 1.092 168 F HN -0.039 nan 8.300 nan 0.000 0.554 169 K N 0.351 120.688 120.400 -0.105 0.000 1.991 169 K HA -0.009 4.312 4.320 0.002 0.000 0.207 169 K C 0.972 177.433 176.600 -0.232 0.000 1.045 169 K CA 1.083 57.273 56.287 -0.163 0.000 0.937 169 K CB -0.522 31.852 32.500 -0.209 0.000 0.720 169 K HN 0.137 nan 8.250 nan 0.000 0.438 170 V N 0.830 120.478 119.914 -0.444 0.000 3.319 170 V HA 0.119 4.240 4.120 0.002 0.000 0.303 170 V C 0.263 176.265 176.094 -0.153 0.000 1.094 170 V CA -0.813 61.314 62.300 -0.289 0.000 1.106 170 V CB 0.587 32.190 31.823 -0.366 0.000 1.099 170 V HN 0.128 nan 8.190 nan 0.000 0.476 171 K N 0.547 120.917 120.400 -0.049 0.000 2.136 171 K HA 0.270 4.592 4.320 0.002 0.000 0.237 171 K C 1.108 177.707 176.600 -0.003 0.000 1.048 171 K CA -0.387 55.890 56.287 -0.017 0.000 0.880 171 K CB 0.314 32.819 32.500 0.008 0.000 1.105 171 K HN 0.611 nan 8.250 nan 0.000 0.507 172 R N 1.366 121.870 120.500 0.007 0.000 2.075 172 R HA -0.095 4.246 4.340 0.002 0.000 0.226 172 R C 1.608 177.947 176.300 0.064 0.000 1.114 172 R CA 1.581 57.695 56.100 0.023 0.000 0.972 172 R CB -0.068 30.241 30.300 0.014 0.000 0.869 172 R HN 0.727 nan 8.270 nan 0.000 0.437 173 E N -0.676 119.551 120.200 0.044 0.000 2.515 173 E HA -0.112 4.239 4.350 0.002 0.000 0.201 173 E C 0.081 176.710 176.600 0.049 0.000 1.071 173 E CA 0.863 57.284 56.400 0.035 0.000 0.880 173 E CB -0.029 29.681 29.700 0.016 0.000 0.828 173 E HN 0.197 nan 8.360 nan 0.000 0.540 174 N N -0.486 118.273 118.700 0.098 0.000 2.171 174 N HA 0.199 4.940 4.740 0.002 0.000 0.212 174 N C -1.437 174.252 175.510 0.299 0.000 1.184 174 N CA -0.068 53.072 53.050 0.149 0.000 0.888 174 N CB 0.610 39.192 38.487 0.159 0.000 1.038 174 N HN 0.150 nan 8.380 nan 0.000 0.517 175 F N 0.179 120.185 119.950 0.094 0.000 2.556 175 F HA 0.584 5.112 4.527 0.002 0.000 0.314 175 F C -1.001 174.852 175.800 0.088 0.000 1.106 175 F CA -0.848 57.228 58.000 0.127 0.000 0.911 175 F CB 1.231 40.268 39.000 0.061 0.000 1.190 175 F HN -0.182 nan 8.300 nan 0.000 0.448 176 C N 3.808 122.750 119.300 -0.596 0.000 2.994 176 C HA 0.645 5.106 4.460 0.002 0.000 0.304 176 C C -1.280 173.448 174.990 -0.436 0.000 1.273 176 C CA -0.697 58.160 59.018 -0.269 0.000 1.537 176 C CB 2.036 29.733 27.740 -0.071 0.000 2.001 176 C HN 0.812 nan 8.230 nan 0.000 0.471 177 N N 1.909 120.563 118.700 -0.076 0.000 2.500 177 N HA 0.551 5.293 4.740 0.002 0.000 0.291 177 N C -1.657 173.895 175.510 0.069 0.000 1.092 177 N CA -0.326 52.711 53.050 -0.023 0.000 0.890 177 N CB 0.603 39.150 38.487 0.099 0.000 1.466 177 N HN 0.435 nan 8.380 nan 0.000 0.507 178 I N 3.025 123.632 120.570 0.062 0.000 2.339 178 I HA 0.236 4.407 4.170 0.002 0.000 0.290 178 I C -0.321 175.863 176.117 0.112 0.000 0.994 178 I CA -0.573 60.784 61.300 0.096 0.000 1.191 178 I CB 0.674 38.738 38.000 0.106 0.000 1.343 178 I HN 0.674 nan 8.210 nan 0.000 0.458 179 H N 5.857 124.932 119.070 0.008 0.000 2.511 179 H HA 0.595 5.152 4.556 0.002 0.000 0.328 179 H C -1.150 174.178 175.328 0.000 0.000 1.044 179 H CA -0.415 55.637 56.048 0.005 0.000 1.212 179 H CB 1.377 31.146 29.762 0.012 0.000 1.428 179 H HN 0.259 nan 8.280 nan 0.000 0.483 180 V N 4.738 124.400 119.914 -0.421 0.000 2.370 180 V HA 0.438 4.559 4.120 0.002 0.000 0.279 180 V C 0.147 175.993 176.094 -0.415 0.000 1.029 180 V CA -0.419 61.702 62.300 -0.299 0.000 0.870 180 V CB 0.962 32.679 31.823 -0.176 0.000 0.984 180 V HN 0.824 nan 8.190 nan 0.000 0.451 181 S N 4.132 119.692 115.700 -0.233 0.000 2.627 181 S HA 0.760 5.231 4.470 0.002 0.000 0.283 181 S C -1.304 173.257 174.600 -0.066 0.000 1.127 181 S CA -0.642 57.468 58.200 -0.150 0.000 0.863 181 S CB 1.777 64.946 63.200 -0.052 0.000 1.121 181 S HN 0.648 nan 8.310 nan 0.000 0.479 182 L N 3.466 124.668 121.223 -0.035 0.000 2.276 182 L HA 0.659 5.000 4.340 0.002 0.000 0.286 182 L C -1.057 175.811 176.870 -0.003 0.000 1.061 182 L CA -0.167 54.663 54.840 -0.018 0.000 0.807 182 L CB 1.256 43.307 42.059 -0.013 0.000 1.177 182 L HN 0.469 nan 8.230 nan 0.000 0.429 183 V N 8.273 128.188 119.914 0.001 0.000 2.270 183 V HA 0.365 4.486 4.120 0.002 0.000 0.263 183 V C -1.831 174.267 176.094 0.006 0.000 1.066 183 V CA -1.330 60.975 62.300 0.008 0.000 0.857 183 V CB 0.485 32.316 31.823 0.014 0.000 1.099 183 V HN 0.733 nan 8.190 nan 0.000 0.476 184 P HA 0.194 nan 4.420 nan 0.000 0.273 184 P C -0.736 176.567 177.300 0.004 0.000 1.250 184 P CA -0.358 62.744 63.100 0.003 0.000 0.793 184 P CB 0.924 32.625 31.700 0.001 0.000 1.011 185 Q N 0.740 120.542 119.800 0.003 0.000 2.795 185 Q HA 0.312 4.653 4.340 0.002 0.000 0.220 185 Q C -2.787 173.213 176.000 0.001 0.000 0.795 185 Q CA -1.322 54.482 55.803 0.003 0.000 0.875 185 Q CB 0.933 29.673 28.738 0.003 0.000 1.467 185 Q HN 0.266 nan 8.270 nan 0.000 0.449 186 P HA 0.227 nan 4.420 nan 0.000 0.286 186 P C -0.382 176.917 177.300 -0.001 0.000 1.269 186 P CA -0.225 62.874 63.100 -0.000 0.000 0.787 186 P CB 1.811 33.510 31.700 -0.001 0.000 0.920 191 E N 1.420 121.621 120.200 0.002 0.000 2.221 191 E HA 0.567 4.918 4.350 0.002 0.000 0.268 191 E C -0.589 176.014 176.600 0.005 0.000 0.933 191 E CA -0.949 55.453 56.400 0.004 0.000 0.809 191 E CB 2.110 31.814 29.700 0.007 0.000 1.190 191 E HN 0.379 nan 8.360 nan 0.000 0.406 192 Q N 1.421 121.226 119.800 0.007 0.000 2.286 192 Q HA 0.208 4.549 4.340 0.002 0.000 0.257 192 Q C -0.646 175.362 176.000 0.012 0.000 0.941 192 Q CA -0.294 55.514 55.803 0.009 0.000 0.912 192 Q CB 1.135 29.880 28.738 0.011 0.000 1.192 192 Q HN 0.225 nan 8.270 nan 0.000 0.410 193 K N 1.929 122.335 120.400 0.009 0.000 2.213 193 K HA 0.167 4.488 4.320 0.002 0.000 0.270 193 K C 0.587 177.192 176.600 0.008 0.000 1.002 193 K CA -0.149 56.142 56.287 0.007 0.000 0.868 193 K CB 1.642 34.143 32.500 0.001 0.000 1.093 193 K HN 0.751 nan 8.250 nan 0.000 0.454 194 T N -1.211 113.348 114.554 0.009 0.000 3.015 194 T HA 0.056 4.407 4.350 0.002 0.000 0.250 194 T C 1.504 176.198 174.700 -0.010 0.000 1.057 194 T CA 0.144 62.253 62.100 0.015 0.000 1.066 194 T CB 0.189 69.083 68.868 0.043 0.000 0.959 194 T HN 0.390 nan 8.240 nan 0.000 0.488 195 K N 1.895 122.272 120.400 -0.038 0.000 2.044 195 K HA -0.052 4.270 4.320 0.002 0.000 0.210 195 K C -0.724 175.852 176.600 -0.039 0.000 1.049 195 K CA 1.950 58.196 56.287 -0.068 0.000 0.927 195 K CB -1.040 31.417 32.500 -0.071 0.000 0.713 195 K HN 0.319 nan 8.250 nan 0.000 0.443 196 P HA -0.184 nan 4.420 nan 0.000 0.216 196 P C 0.969 178.282 177.300 0.022 0.000 1.154 196 P CA 1.609 64.710 63.100 0.002 0.000 0.865 196 P CB -0.003 31.701 31.700 0.005 0.000 0.789 197 T N -1.071 113.500 114.554 0.028 0.000 2.857 197 T HA -0.124 4.227 4.350 0.002 0.000 0.266 197 T C 1.818 176.549 174.700 0.053 0.000 1.048 197 T CA 1.079 63.217 62.100 0.062 0.000 1.139 197 T CB -0.602 68.303 68.868 0.062 0.000 0.874 197 T HN 0.271 nan 8.240 nan 0.000 0.455 198 Q N 1.347 121.154 119.800 0.011 0.000 2.014 198 Q HA -0.167 4.174 4.340 0.002 0.000 0.207 198 Q C 2.258 178.243 176.000 -0.024 0.000 0.993 198 Q CA 1.898 57.688 55.803 -0.021 0.000 0.850 198 Q CB -0.372 28.279 28.738 -0.145 0.000 0.916 198 Q HN 0.611 nan 8.270 nan 0.000 0.417 199 N N -0.114 118.567 118.700 -0.033 0.000 2.149 199 N HA -0.163 4.578 4.740 0.002 0.000 0.188 199 N C 1.834 177.343 175.510 -0.002 0.000 1.019 199 N CA 1.047 54.083 53.050 -0.023 0.000 0.857 199 N CB -0.113 38.361 38.487 -0.021 0.000 0.997 199 N HN 0.067 nan 8.380 nan 0.000 0.426 200 S N 0.130 115.848 115.700 0.030 0.000 2.355 200 S HA -0.051 4.420 4.470 0.002 0.000 0.222 200 S C 1.958 176.531 174.600 -0.045 0.000 1.031 200 S CA 0.732 58.972 58.200 0.067 0.000 0.993 200 S CB -0.250 63.082 63.200 0.220 0.000 0.859 200 S HN 0.088 nan 8.310 nan 0.000 0.453 201 V N 3.159 123.045 119.914 -0.046 0.000 2.427 201 V HA -0.121 4.000 4.120 0.002 0.000 0.248 201 V C 2.685 178.709 176.094 -0.116 0.000 1.051 201 V CA 2.095 64.314 62.300 -0.136 0.000 1.048 201 V CB -0.887 30.912 31.823 -0.040 0.000 0.666 201 V HN 0.548 nan 8.190 nan 0.000 0.456 202 R N 0.585 121.046 120.500 -0.065 0.000 2.091 202 R HA -0.259 4.082 4.340 0.002 0.000 0.238 202 R C 2.214 178.484 176.300 -0.050 0.000 1.136 202 R CA 2.281 58.348 56.100 -0.054 0.000 0.959 202 R CB -0.269 30.013 30.300 -0.031 0.000 0.856 202 R HN 0.531 nan 8.270 nan 0.000 0.437 203 E N 0.848 121.021 120.200 -0.046 0.000 2.028 203 E HA -0.178 4.173 4.350 0.002 0.000 0.191 203 E C 1.927 178.504 176.600 -0.040 0.000 0.988 203 E CA 1.186 57.568 56.400 -0.029 0.000 0.799 203 E CB -0.435 29.258 29.700 -0.012 0.000 0.755 203 E HN 0.319 nan 8.360 nan 0.000 0.447 204 L N 0.926 122.095 121.223 -0.090 0.000 2.079 204 L HA -0.125 4.216 4.340 0.002 0.000 0.210 204 L C 2.371 179.208 176.870 -0.056 0.000 1.081 204 L CA 1.787 56.568 54.840 -0.098 0.000 0.752 204 L CB -0.414 41.492 42.059 -0.255 0.000 0.896 204 L HN 0.083 nan 8.230 nan 0.000 0.433 205 R N -0.844 119.612 120.500 -0.073 0.000 2.083 205 R HA -0.139 4.202 4.340 0.002 0.000 0.237 205 R C 2.136 178.432 176.300 -0.007 0.000 1.137 205 R CA 1.364 57.435 56.100 -0.049 0.000 0.951 205 R CB -0.896 29.347 30.300 -0.096 0.000 0.851 205 R HN 0.590 nan 8.270 nan 0.000 0.434 206 G N 0.821 109.616 108.800 -0.008 0.000 2.418 206 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 206 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 206 G C 1.394 176.308 174.900 0.024 0.000 1.158 206 G CA 0.342 45.448 45.100 0.010 0.000 0.771 206 G HN 0.203 nan 8.290 nan 0.000 0.545 207 L N 0.317 121.555 121.223 0.024 0.000 2.551 207 L HA 0.193 4.534 4.340 0.002 0.000 0.228 207 L C 2.064 178.973 176.870 0.066 0.000 1.153 207 L CA 0.665 55.531 54.840 0.043 0.000 0.851 207 L CB -0.001 42.086 42.059 0.047 0.000 0.959 207 L HN 0.462 nan 8.230 nan 0.000 0.451 208 G N -0.358 108.482 108.800 0.067 0.000 2.192 208 G HA2 -0.176 3.785 3.960 0.002 0.000 0.193 208 G HA3 -0.176 3.785 3.960 0.002 0.000 0.193 208 G C -0.091 174.875 174.900 0.111 0.000 0.999 208 G CA -0.612 44.550 45.100 0.103 0.000 0.659 208 G HN 0.137 nan 8.290 nan 0.000 0.503 209 L N 1.305 122.578 121.223 0.083 0.000 2.346 209 L HA 0.761 5.102 4.340 0.002 0.000 0.276 209 L C 0.031 176.926 176.870 0.043 0.000 1.006 209 L CA -0.866 54.028 54.840 0.089 0.000 0.817 209 L CB 2.172 44.306 42.059 0.125 0.000 1.272 209 L HN 0.103 nan 8.230 nan 0.000 0.421 210 S N 3.239 118.972 115.700 0.055 0.000 2.449 210 S HA 0.571 5.042 4.470 0.002 0.000 0.310 210 S C -2.476 172.157 174.600 0.054 0.000 1.096 210 S CA -1.371 56.845 58.200 0.027 0.000 1.095 210 S CB 1.410 64.636 63.200 0.043 0.000 1.007 210 S HN 0.250 nan 8.310 nan 0.000 0.474 211 P HA 0.276 nan 4.420 nan 0.000 0.275 211 P C -0.191 177.154 177.300 0.076 0.000 1.227 211 P CA -0.249 62.889 63.100 0.063 0.000 0.781 211 P CB 0.590 32.326 31.700 0.060 0.000 0.906 212 D N 1.529 121.987 120.400 0.097 0.000 2.324 212 D HA 0.089 4.730 4.640 0.002 0.000 0.212 212 D C 0.576 176.854 176.300 -0.036 0.000 0.984 212 D CA 0.928 54.998 54.000 0.116 0.000 0.885 212 D CB 0.437 41.388 40.800 0.251 0.000 0.996 212 D HN 0.272 nan 8.370 nan 0.000 0.505 213 L N 0.938 122.127 121.223 -0.056 0.000 2.341 213 L HA 0.437 4.778 4.340 0.002 0.000 0.267 213 L C -0.476 176.373 176.870 -0.034 0.000 1.009 213 L CA -1.205 53.541 54.840 -0.156 0.000 0.819 213 L CB 2.775 44.682 42.059 -0.253 0.000 1.323 213 L HN -0.262 nan 8.230 nan 0.000 0.425 214 V N 0.107 119.999 119.914 -0.036 0.000 2.304 214 V HA 0.468 4.589 4.120 0.002 0.000 0.278 214 V C -0.256 175.830 176.094 -0.013 0.000 1.018 214 V CA -0.635 61.678 62.300 0.021 0.000 0.814 214 V CB 1.145 32.999 31.823 0.052 0.000 1.021 214 V HN 0.420 nan 8.190 nan 0.000 0.440 215 V N 4.250 124.150 119.914 -0.023 0.000 2.432 215 V HA 0.321 4.442 4.120 0.002 0.000 0.271 215 V C 0.390 176.459 176.094 -0.042 0.000 1.046 215 V CA -0.046 62.230 62.300 -0.040 0.000 0.945 215 V CB 1.013 32.812 31.823 -0.041 0.000 0.992 215 V HN 1.031 nan 8.190 nan 0.000 0.471 216 C N 6.242 125.525 119.300 -0.028 0.000 2.303 216 C HA 0.513 4.974 4.460 0.002 0.000 0.326 216 C C 0.485 175.464 174.990 -0.018 0.000 1.285 216 C CA -1.144 57.863 59.018 -0.019 0.000 1.675 216 C CB 0.725 28.466 27.740 0.002 0.000 2.289 216 C HN 0.714 nan 8.230 nan 0.000 0.512 217 R N 2.295 122.781 120.500 -0.024 0.000 2.220 217 R HA 0.352 4.693 4.340 0.002 0.000 0.340 217 R C -0.369 175.934 176.300 0.006 0.000 1.076 217 R CA 0.078 56.169 56.100 -0.016 0.000 0.920 217 R CB 0.321 30.605 30.300 -0.027 0.000 1.062 217 R HN 0.825 nan 8.270 nan 0.000 0.469 218 c N 0.241 118.859 118.600 0.031 0.000 2.451 218 c HA 0.475 5.046 4.570 0.002 0.000 0.391 218 c C 1.891 176.017 174.090 0.060 0.000 1.286 218 c CA -0.654 55.704 56.329 0.048 0.000 1.935 218 c CB 1.769 44.324 42.510 0.075 0.000 2.188 218 c HN 0.748 nan 8.230 nan 0.000 0.523 219 S N 0.109 115.838 115.700 0.049 0.000 2.510 219 S HA 0.070 4.541 4.470 0.002 0.000 0.230 219 S C 0.179 174.807 174.600 0.046 0.000 1.066 219 S CA 0.347 58.577 58.200 0.049 0.000 0.941 219 S CB -0.216 62.997 63.200 0.021 0.000 0.829 219 S HN 0.812 nan 8.310 nan 0.000 0.530 220 N N 1.732 120.435 118.700 0.006 0.000 2.417 220 N HA 0.448 5.189 4.740 0.002 0.000 0.300 220 N C -3.092 172.381 175.510 -0.062 0.000 1.102 220 N CA -1.696 51.316 53.050 -0.063 0.000 0.886 220 N CB 0.750 39.202 38.487 -0.057 0.000 1.203 220 N HN -0.021 nan 8.380 nan 0.000 0.496 221 P HA -0.089 nan 4.420 nan 0.000 0.266 221 P C -0.455 176.836 177.300 -0.016 0.000 1.186 221 P CA 0.317 63.368 63.100 -0.082 0.000 0.767 221 P CB 0.526 32.123 31.700 -0.172 0.000 0.820 222 L N 2.536 123.773 121.223 0.023 0.000 2.455 222 L HA 0.074 4.415 4.340 0.002 0.000 0.272 222 L C 1.029 177.902 176.870 0.004 0.000 1.174 222 L CA -0.023 54.827 54.840 0.016 0.000 0.869 222 L CB -0.043 42.030 42.059 0.023 0.000 1.130 222 L HN 0.394 nan 8.230 nan 0.000 0.474 223 D N 1.646 122.047 120.400 0.002 0.000 2.399 223 D HA 0.013 4.654 4.640 0.002 0.000 0.241 223 D C 1.186 177.488 176.300 0.004 0.000 1.133 223 D CA 0.016 54.016 54.000 -0.001 0.000 0.890 223 D CB 1.322 42.122 40.800 0.000 0.000 1.201 223 D HN 0.524 nan 8.370 nan 0.000 0.432 224 T N 0.967 115.522 114.554 0.001 0.000 2.635 224 T HA -0.244 4.107 4.350 0.002 0.000 0.267 224 T C 2.000 176.703 174.700 0.004 0.000 1.040 224 T CA 2.047 64.147 62.100 0.001 0.000 1.156 224 T CB -0.525 68.341 68.868 -0.003 0.000 0.863 224 T HN 0.602 nan 8.240 nan 0.000 0.430 225 S N 1.368 117.071 115.700 0.006 0.000 2.387 225 S HA -0.138 4.333 4.470 0.002 0.000 0.230 225 S C 2.156 176.768 174.600 0.021 0.000 1.035 225 S CA 1.435 59.641 58.200 0.011 0.000 1.014 225 S CB -1.046 62.161 63.200 0.011 0.000 0.836 225 S HN 0.351 nan 8.310 nan 0.000 0.466 226 V N 3.892 123.820 119.914 0.023 0.000 2.379 226 V HA -0.132 3.989 4.120 0.002 0.000 0.245 226 V C 2.748 178.865 176.094 0.039 0.000 1.044 226 V CA 1.922 64.243 62.300 0.034 0.000 1.036 226 V CB -0.787 31.052 31.823 0.027 0.000 0.664 226 V HN 0.745 nan 8.190 nan 0.000 0.453 227 K N 0.481 120.896 120.400 0.026 0.000 2.228 227 K HA -0.120 4.201 4.320 0.002 0.000 0.202 227 K C 1.830 178.442 176.600 0.020 0.000 1.051 227 K CA 1.494 57.795 56.287 0.023 0.000 0.960 227 K CB -0.130 32.376 32.500 0.010 0.000 0.743 227 K HN 0.421 nan 8.250 nan 0.000 0.458 228 E N 1.564 121.771 120.200 0.013 0.000 2.153 228 E HA -0.154 4.197 4.350 0.002 0.000 0.194 228 E C 2.022 178.627 176.600 0.007 0.000 0.988 228 E CA 1.239 57.640 56.400 0.002 0.000 0.811 228 E CB 0.151 29.848 29.700 -0.005 0.000 0.746 228 E HN 0.357 nan 8.360 nan 0.000 0.466 229 K N 0.321 120.746 120.400 0.041 0.000 2.062 229 K HA -0.095 4.226 4.320 0.002 0.000 0.205 229 K C 1.973 178.671 176.600 0.162 0.000 1.051 229 K CA 1.033 57.376 56.287 0.093 0.000 0.941 229 K CB -0.034 32.550 32.500 0.139 0.000 0.719 229 K HN 0.096 nan 8.250 nan 0.000 0.440 230 I N 0.724 121.373 120.570 0.131 0.000 2.264 230 I HA -0.298 3.873 4.170 0.002 0.000 0.248 230 I C 2.527 178.715 176.117 0.119 0.000 1.111 230 I CA 1.088 62.473 61.300 0.142 0.000 1.382 230 I CB -0.345 37.707 38.000 0.086 0.000 1.060 230 I HN 0.262 nan 8.210 nan 0.000 0.418 231 S N 0.866 116.601 115.700 0.058 0.000 2.353 231 S HA -0.292 4.179 4.470 0.002 0.000 0.222 231 S C 2.144 176.747 174.600 0.005 0.000 1.035 231 S CA 2.129 60.346 58.200 0.028 0.000 1.025 231 S CB -0.320 62.877 63.200 -0.005 0.000 0.902 231 S HN 0.410 nan 8.310 nan 0.000 0.440 232 M N 0.293 119.845 119.600 -0.081 0.000 2.116 232 M HA -0.135 4.346 4.480 0.002 0.000 0.255 232 M C 1.312 177.433 176.300 -0.299 0.000 1.075 232 M CA 2.050 57.186 55.300 -0.273 0.000 1.087 232 M CB -0.627 31.678 32.600 -0.491 0.000 1.340 232 M HN 0.432 nan 8.290 nan 0.000 0.402 233 F N -1.876 118.123 119.950 0.082 0.000 2.714 233 F HA 0.125 4.653 4.527 0.001 0.000 0.294 233 F C 1.794 177.689 175.800 0.159 0.000 1.120 233 F CA -0.128 57.941 58.000 0.114 0.000 1.398 233 F CB 0.023 39.062 39.000 0.065 0.000 1.120 233 F HN 0.185 nan 8.300 nan 0.000 0.589 234 C N -1.048 118.420 119.300 0.280 0.000 2.906 234 C HA 0.226 4.687 4.460 0.002 0.000 0.274 234 C C 1.148 176.270 174.990 0.221 0.000 1.257 234 C CA 0.244 59.363 59.018 0.168 0.000 1.695 234 C CB -1.756 26.051 27.740 0.112 0.000 1.958 234 C HN 0.695 nan 8.230 nan 0.000 0.619 235 H N -1.614 117.478 119.070 0.037 0.000 4.668 235 H HA -0.213 4.344 4.556 0.002 0.000 0.095 235 H C 0.916 176.252 175.328 0.012 0.000 0.599 235 H CA 1.020 57.081 56.048 0.022 0.000 1.148 235 H CB -1.777 28.006 29.762 0.035 0.000 0.502 235 H HN 0.459 nan 8.280 nan 0.000 0.702 236 V N 1.374 121.367 119.914 0.132 0.000 3.332 236 V HA 0.219 4.340 4.120 0.002 0.000 0.305 236 V C 0.736 176.842 176.094 0.019 0.000 1.114 236 V CA 0.068 62.399 62.300 0.052 0.000 1.194 236 V CB 1.301 33.127 31.823 0.006 0.000 1.027 236 V HN 0.232 nan 8.190 nan 0.000 0.492 237 E N 2.948 123.143 120.200 -0.008 0.000 2.318 237 E HA 0.386 4.737 4.350 0.002 0.000 0.265 237 E C -1.894 174.685 176.600 -0.035 0.000 1.069 237 E CA -2.116 54.273 56.400 -0.019 0.000 0.893 237 E CB 1.313 31.004 29.700 -0.015 0.000 1.076 237 E HN 0.563 nan 8.360 nan 0.000 0.414 238 P HA -0.142 nan 4.420 nan 0.000 0.216 238 P C 0.091 177.362 177.300 -0.049 0.000 1.150 238 P CA 1.277 64.358 63.100 -0.031 0.000 0.837 238 P CB 0.262 31.948 31.700 -0.023 0.000 0.786 239 E N -0.604 119.561 120.200 -0.058 0.000 2.265 239 E HA -0.164 4.187 4.350 0.002 0.000 0.196 239 E C 1.619 178.130 176.600 -0.149 0.000 0.996 239 E CA 0.899 57.251 56.400 -0.081 0.000 0.832 239 E CB -0.625 29.037 29.700 -0.064 0.000 0.756 239 E HN 0.456 nan 8.360 nan 0.000 0.491 240 Q N -0.090 119.605 119.800 -0.176 0.000 2.320 240 Q HA 0.106 4.447 4.340 0.002 0.000 0.201 240 Q C -0.528 175.362 176.000 -0.184 0.000 0.910 240 Q CA -0.044 55.589 55.803 -0.284 0.000 0.946 240 Q CB 0.890 29.447 28.738 -0.302 0.000 1.062 240 Q HN 0.045 nan 8.270 nan 0.000 0.503 241 V N 1.640 121.488 119.914 -0.109 0.000 2.364 241 V HA 0.255 4.377 4.120 0.002 0.000 0.272 241 V C -0.365 175.689 176.094 -0.067 0.000 1.036 241 V CA -0.537 61.724 62.300 -0.065 0.000 0.880 241 V CB 0.909 32.717 31.823 -0.025 0.000 0.991 241 V HN 0.103 nan 8.190 nan 0.000 0.460 242 I N 4.710 125.241 120.570 -0.066 0.000 2.378 242 I HA 0.388 4.559 4.170 0.002 0.000 0.291 242 I C -0.034 176.067 176.117 -0.028 0.000 0.992 242 I CA -0.005 61.261 61.300 -0.057 0.000 1.154 242 I CB 1.552 39.503 38.000 -0.082 0.000 1.315 242 I HN 0.728 nan 8.210 nan 0.000 0.448 243 c N 7.564 126.162 118.600 -0.003 0.000 2.273 243 c HA 0.671 5.242 4.570 0.002 0.000 0.328 243 c C -0.084 174.006 174.090 0.001 0.000 1.275 243 c CA -0.413 55.931 56.329 0.024 0.000 1.704 243 c CB -0.332 42.224 42.510 0.076 0.000 2.326 243 c HN 0.516 nan 8.230 nan 0.000 0.517 244 V N 8.785 128.674 119.914 -0.042 0.000 2.277 244 V HA 0.326 4.447 4.120 0.002 0.000 0.269 244 V C 0.738 176.760 176.094 -0.119 0.000 1.036 244 V CA -0.375 61.844 62.300 -0.135 0.000 0.821 244 V CB -0.176 31.581 31.823 -0.111 0.000 1.052 244 V HN 0.970 nan 8.190 nan 0.000 0.462 245 H N 1.295 120.356 119.070 -0.016 0.000 2.509 245 H HA 0.355 4.912 4.556 0.002 0.000 0.360 245 H C -0.759 174.560 175.328 -0.016 0.000 1.398 245 H CA -0.992 55.047 56.048 -0.015 0.000 1.429 245 H CB 0.907 30.663 29.762 -0.011 0.000 1.611 245 H HN 0.370 nan 8.280 nan 0.000 0.606 246 D N 1.695 122.189 120.400 0.156 0.000 2.380 246 D HA 0.089 4.730 4.640 0.002 0.000 0.270 246 D C 0.318 176.692 176.300 0.123 0.000 1.363 246 D CA 0.106 54.156 54.000 0.083 0.000 1.057 246 D CB -0.365 40.474 40.800 0.065 0.000 1.096 246 D HN 0.420 nan 8.370 nan 0.000 0.524 247 V N -0.181 119.744 119.914 0.018 0.000 2.686 247 V HA 0.204 4.326 4.120 0.002 0.000 0.295 247 V C 1.488 177.585 176.094 0.006 0.000 1.057 247 V CA -0.692 61.620 62.300 0.021 0.000 1.012 247 V CB 1.853 33.639 31.823 -0.061 0.000 1.006 247 V HN 0.287 nan 8.190 nan 0.000 0.477 248 S N 1.774 117.487 115.700 0.021 0.000 2.595 248 S HA 0.053 4.524 4.470 0.002 0.000 0.235 248 S C 0.740 175.331 174.600 -0.015 0.000 0.974 248 S CA 0.928 59.133 58.200 0.008 0.000 0.942 248 S CB -0.551 62.662 63.200 0.021 0.000 0.766 248 S HN 1.348 nan 8.310 nan 0.000 0.536 249 S N -0.726 114.951 115.700 -0.037 0.000 2.552 249 S HA 0.338 4.809 4.470 0.002 0.000 0.272 249 S C 0.365 174.872 174.600 -0.154 0.000 1.150 249 S CA -0.622 57.522 58.200 -0.093 0.000 0.849 249 S CB 0.627 63.810 63.200 -0.029 0.000 1.113 249 S HN 0.333 nan 8.310 nan 0.000 0.458 250 I N 1.045 121.428 120.570 -0.312 0.000 3.111 250 I HA 0.163 4.334 4.170 0.002 0.000 0.272 250 I C 0.957 176.925 176.117 -0.248 0.000 1.268 250 I CA 0.620 61.745 61.300 -0.291 0.000 1.467 250 I CB -0.380 37.440 38.000 -0.301 0.000 1.087 250 I HN 0.709 nan 8.210 nan 0.000 0.467 251 Y N 1.391 121.684 120.300 -0.012 0.000 2.561 251 Y HA 0.115 4.667 4.550 0.002 0.000 0.291 251 Y C 2.517 178.410 175.900 -0.012 0.000 1.141 251 Y CA 0.167 58.261 58.100 -0.009 0.000 1.303 251 Y CB -0.297 38.160 38.460 -0.005 0.000 1.015 251 Y HN 0.080 nan 8.280 nan 0.000 0.547 252 R N -0.535 120.011 120.500 0.076 0.000 2.119 252 R HA -0.068 4.273 4.340 0.002 0.000 0.222 252 R C 2.098 178.395 176.300 -0.005 0.000 1.088 252 R CA 0.879 57.000 56.100 0.035 0.000 0.984 252 R CB -0.373 29.931 30.300 0.007 0.000 0.884 252 R HN 0.172 nan 8.270 nan 0.000 0.447 253 V N 1.756 121.651 119.914 -0.031 0.000 2.282 253 V HA -0.204 3.917 4.120 0.002 0.000 0.249 253 V C -0.922 175.163 176.094 -0.015 0.000 1.057 253 V CA 1.971 64.240 62.300 -0.051 0.000 1.032 253 V CB -1.224 30.564 31.823 -0.058 0.000 0.645 253 V HN 0.223 nan 8.190 nan 0.000 0.447 254 P HA -0.138 nan 4.420 nan 0.000 0.216 254 P C 1.808 179.125 177.300 0.028 0.000 1.153 254 P CA 1.355 64.475 63.100 0.035 0.000 0.858 254 P CB -0.082 31.651 31.700 0.056 0.000 0.789 255 L N -2.033 119.206 121.223 0.027 0.000 2.093 255 L HA -0.110 4.231 4.340 0.002 0.000 0.208 255 L C 2.326 179.202 176.870 0.009 0.000 1.085 255 L CA 1.308 56.161 54.840 0.022 0.000 0.755 255 L CB -1.424 40.653 42.059 0.029 0.000 0.904 255 L HN -0.071 nan 8.230 nan 0.000 0.435 256 L N -1.077 120.139 121.223 -0.011 0.000 2.093 256 L HA -0.166 4.175 4.340 0.002 0.000 0.208 256 L C 2.242 179.097 176.870 -0.026 0.000 1.085 256 L CA 1.667 56.487 54.840 -0.034 0.000 0.755 256 L CB -0.366 41.625 42.059 -0.112 0.000 0.904 256 L HN 0.152 nan 8.230 nan 0.000 0.435 257 L N -1.181 120.031 121.223 -0.019 0.000 2.027 257 L HA -0.164 4.177 4.340 0.002 0.000 0.206 257 L C 2.594 179.463 176.870 -0.002 0.000 1.074 257 L CA 1.246 56.079 54.840 -0.012 0.000 0.745 257 L CB -0.747 41.320 42.059 0.013 0.000 0.898 257 L HN 0.306 nan 8.230 nan 0.000 0.433 258 E N 0.976 121.185 120.200 0.016 0.000 2.070 258 E HA -0.281 4.070 4.350 0.002 0.000 0.197 258 E C 1.924 178.531 176.600 0.011 0.000 1.004 258 E CA 2.012 58.425 56.400 0.022 0.000 0.805 258 E CB 0.016 29.734 29.700 0.029 0.000 0.744 258 E HN 0.686 nan 8.360 nan 0.000 0.451 259 E N -0.217 119.988 120.200 0.009 0.000 2.285 259 E HA -0.155 4.197 4.350 0.002 0.000 0.194 259 E C 1.470 178.071 176.600 0.001 0.000 0.997 259 E CA 0.499 56.904 56.400 0.009 0.000 0.845 259 E CB -0.258 29.451 29.700 0.015 0.000 0.782 259 E HN 0.294 nan 8.360 nan 0.000 0.491 260 Q N 0.407 120.201 119.800 -0.009 0.000 2.373 260 Q HA 0.125 4.466 4.340 0.002 0.000 0.206 260 Q C 0.539 176.514 176.000 -0.042 0.000 0.942 260 Q CA 0.363 56.151 55.803 -0.025 0.000 0.953 260 Q CB 0.503 29.220 28.738 -0.034 0.000 1.022 260 Q HN 0.562 nan 8.270 nan 0.000 0.502 261 G N 0.025 108.810 108.800 -0.025 0.000 2.136 261 G HA2 -0.263 3.698 3.960 0.002 0.000 0.242 261 G HA3 -0.263 3.698 3.960 0.002 0.000 0.242 261 G C 0.703 175.586 174.900 -0.029 0.000 0.989 261 G CA 0.248 45.338 45.100 -0.017 0.000 0.682 261 G HN 0.303 nan 8.290 nan 0.000 0.522 262 V N 0.101 119.978 119.914 -0.062 0.000 2.548 262 V HA -0.146 3.976 4.120 0.002 0.000 0.249 262 V C 2.757 178.825 176.094 -0.044 0.000 1.055 262 V CA 2.129 64.342 62.300 -0.145 0.000 1.065 262 V CB -0.140 31.601 31.823 -0.137 0.000 0.681 262 V HN 0.716 nan 8.190 nan 0.000 0.462 263 V N 0.929 120.877 119.914 0.057 0.000 2.231 263 V HA -0.311 3.810 4.120 0.002 0.000 0.248 263 V C 2.237 178.392 176.094 0.101 0.000 1.054 263 V CA 2.852 65.222 62.300 0.116 0.000 1.015 263 V CB -0.616 31.254 31.823 0.077 0.000 0.638 263 V HN 0.620 nan 8.190 nan 0.000 0.444 264 D N -1.274 119.163 120.400 0.061 0.000 2.117 264 D HA -0.209 4.432 4.640 0.002 0.000 0.197 264 D C 1.993 178.325 176.300 0.053 0.000 0.987 264 D CA 2.108 56.139 54.000 0.051 0.000 0.829 264 D CB -0.504 40.321 40.800 0.041 0.000 0.961 264 D HN 0.718 nan 8.370 nan 0.000 0.460 265 Y N 1.155 121.405 120.300 -0.083 0.000 2.128 265 Y HA -0.282 4.269 4.550 0.002 0.000 0.284 265 Y C 2.144 178.020 175.900 -0.040 0.000 1.154 265 Y CA 1.432 59.460 58.100 -0.120 0.000 1.149 265 Y CB -0.562 37.739 38.460 -0.265 0.000 0.976 265 Y HN -0.211 nan 8.280 nan 0.000 0.505 266 F N 0.167 120.064 119.950 -0.088 0.000 2.134 266 F HA -0.233 4.295 4.527 0.002 0.000 0.299 266 F C 2.281 177.962 175.800 -0.198 0.000 1.097 266 F CA 1.263 59.149 58.000 -0.190 0.000 1.264 266 F CB -1.060 37.926 39.000 -0.023 0.000 1.001 266 F HN 0.095 nan 8.300 nan 0.000 0.479 267 L N -0.455 120.811 121.223 0.071 0.000 2.012 267 L HA -0.238 4.103 4.340 0.002 0.000 0.210 267 L C 2.643 179.485 176.870 -0.046 0.000 1.073 267 L CA 1.864 56.711 54.840 0.012 0.000 0.748 267 L CB -0.829 41.241 42.059 0.019 0.000 0.891 267 L HN 0.106 nan 8.230 nan 0.000 0.431 268 R N 0.663 121.110 120.500 -0.090 0.000 2.066 268 R HA -0.200 4.141 4.340 0.002 0.000 0.232 268 R C 2.497 178.701 176.300 -0.161 0.000 1.131 268 R CA 1.480 57.517 56.100 -0.106 0.000 0.955 268 R CB -0.149 30.099 30.300 -0.086 0.000 0.851 268 R HN 0.077 nan 8.270 nan 0.000 0.432 269 R N 0.671 120.971 120.500 -0.334 0.000 2.092 269 R HA 0.007 4.348 4.340 0.002 0.000 0.231 269 R C 1.783 178.005 176.300 -0.130 0.000 1.119 269 R CA 1.583 57.485 56.100 -0.329 0.000 0.970 269 R CB -0.299 29.558 30.300 -0.738 0.000 0.864 269 R HN 0.398 nan 8.270 nan 0.000 0.440 270 L N -0.723 120.445 121.223 -0.092 0.000 2.638 270 L HA 0.205 4.546 4.340 0.002 0.000 0.232 270 L C -0.267 176.579 176.870 -0.040 0.000 1.099 270 L CA -0.091 54.720 54.840 -0.048 0.000 0.883 270 L CB 0.120 42.144 42.059 -0.059 0.000 1.136 270 L HN 0.216 nan 8.230 nan 0.000 0.492 271 D N 1.667 122.042 120.400 -0.042 0.000 4.465 271 D HA -0.141 4.500 4.640 0.002 0.000 0.244 271 D C -1.074 175.209 176.300 -0.029 0.000 1.062 271 D CA 0.774 54.756 54.000 -0.030 0.000 1.227 271 D CB -0.563 40.224 40.800 -0.022 0.000 0.829 271 D HN 0.045 nan 8.370 nan 0.000 0.402 272 L N 3.239 124.448 121.223 -0.024 0.000 2.455 272 L HA 0.561 4.902 4.340 0.002 0.000 0.264 272 L C -1.664 175.198 176.870 -0.013 0.000 0.968 272 L CA -1.667 53.159 54.840 -0.023 0.000 0.827 272 L CB 1.845 43.889 42.059 -0.026 0.000 1.317 272 L HN 0.108 nan 8.230 nan 0.000 0.407 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 273 P CB 0.000 31.696 31.700 -0.007 0.000 0.726