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 3b9y_1_A DATA FIRST_RESID 31 DATA SEQUENCE EINEARLVAQ YNYSINILAM LLVGFGFLMV FVRRYGFSAT TGTYLVVATG DATA SEQUENCE LPLYILLRAN GIFGHALTPH SVDAVIYAEF AVATGLIAMG AVLGRLRVFQ DATA SEQUENCE YALLALFIVP VYLLNEWLVL DNASGLTEGF QDSAGSIAIH AFGAYFGLGV DATA SEQUENCE SIALTTAAQR AQPIESDATS DRFSMLGSMV LWLFWPSFAT AIVPFEQMPQ DATA SEQUENCE TIVNTLLALC GATLATYFLS ALFHKGKASI VDMANAALAG GVAIGSVCNI DATA SEQUENCE VGPVGAFVIG LLGGAISVVG FVFIQPMLES KAKTIDTCGV HNLHGLPGLL DATA SEQUENCE GGFSAILIVP GIAVAQLTGI GITLALALIG GVIAGALIKL TGTTKQAYED DATA SEQUENCE SHEFIHLAGP EDEHKAERLV LEAKTEIQGL KNRIDAAV 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.598 176.600 -0.003 0.000 1.382 31 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 31 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 32 I N 1.106 121.671 120.570 -0.008 0.000 2.530 32 I HA 0.677 4.848 4.170 0.002 0.000 0.297 32 I C -0.214 175.887 176.117 -0.027 0.000 1.011 32 I CA -0.967 60.325 61.300 -0.012 0.000 1.107 32 I CB 2.020 40.016 38.000 -0.008 0.000 1.285 32 I HN 0.354 nan 8.210 nan 0.000 0.436 33 N N 4.765 123.442 118.700 -0.039 0.000 2.399 33 N HA 0.074 4.815 4.740 0.002 0.000 0.259 33 N C 0.573 176.036 175.510 -0.079 0.000 1.160 33 N CA 0.279 53.288 53.050 -0.069 0.000 0.946 33 N CB 0.780 39.207 38.487 -0.099 0.000 1.156 33 N HN 0.771 nan 8.380 nan 0.000 0.489 34 E N 2.472 122.630 120.200 -0.070 0.000 2.072 34 E HA -0.150 4.201 4.350 0.002 0.000 0.191 34 E C 1.523 178.075 176.600 -0.080 0.000 0.985 34 E CA 1.177 57.539 56.400 -0.062 0.000 0.801 34 E CB 0.046 29.717 29.700 -0.048 0.000 0.750 34 E HN 0.729 nan 8.360 nan 0.000 0.452 35 A N 1.786 124.540 122.820 -0.110 0.000 1.908 35 A HA -0.204 4.117 4.320 0.002 0.000 0.218 35 A C 2.094 179.566 177.584 -0.186 0.000 1.181 35 A CA 1.332 53.288 52.037 -0.134 0.000 0.627 35 A CB -0.409 18.492 19.000 -0.164 0.000 0.818 35 A HN 0.086 nan 8.150 nan 0.000 0.445 36 R N -1.295 119.045 120.500 -0.266 0.000 2.115 36 R HA -0.036 4.305 4.340 0.002 0.000 0.230 36 R C 2.041 178.292 176.300 -0.082 0.000 1.111 36 R CA 1.177 57.130 56.100 -0.244 0.000 0.976 36 R CB -0.445 29.692 30.300 -0.271 0.000 0.870 36 R HN 0.488 nan 8.270 nan 0.000 0.445 37 L N 0.653 121.839 121.223 -0.063 0.000 2.056 37 L HA -0.097 4.244 4.340 0.002 0.000 0.207 37 L C 2.010 178.875 176.870 -0.009 0.000 1.078 37 L CA 1.466 56.296 54.840 -0.018 0.000 0.749 37 L CB -0.231 41.818 42.059 -0.017 0.000 0.901 37 L HN -0.132 nan 8.230 nan 0.000 0.433 38 V N 0.219 120.116 119.914 -0.030 0.000 2.343 38 V HA -0.302 3.819 4.120 0.002 0.000 0.247 38 V C 2.830 178.892 176.094 -0.054 0.000 1.051 38 V CA 1.618 63.916 62.300 -0.004 0.000 1.036 38 V CB -1.453 30.363 31.823 -0.012 0.000 0.654 38 V HN 0.603 nan 8.190 nan 0.000 0.451 39 A N -0.721 122.021 122.820 -0.130 0.000 1.892 39 A HA -0.341 3.980 4.320 0.002 0.000 0.218 39 A C 2.184 179.317 177.584 -0.752 0.000 1.188 39 A CA 2.310 54.125 52.037 -0.370 0.000 0.631 39 A CB -0.563 18.361 19.000 -0.126 0.000 0.822 39 A HN 0.628 nan 8.150 nan 0.000 0.447 40 Q N -2.245 117.374 119.800 -0.302 0.000 2.084 40 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 40 Q C 2.042 178.012 176.000 -0.051 0.000 0.978 40 Q CA 1.796 57.545 55.803 -0.090 0.000 0.844 40 Q CB -0.365 28.422 28.738 0.081 0.000 0.898 40 Q HN 0.836 nan 8.270 nan 0.000 0.426 41 Y N 1.719 121.949 120.300 -0.118 0.000 2.181 41 Y HA -0.231 4.320 4.550 0.001 0.000 0.288 41 Y C 1.776 177.631 175.900 -0.076 0.000 1.146 41 Y CA 1.499 59.555 58.100 -0.074 0.000 1.164 41 Y CB -0.210 38.214 38.460 -0.060 0.000 0.982 41 Y HN 0.118 nan 8.280 nan 0.000 0.515 42 N N -0.590 117.971 118.700 -0.232 0.000 2.188 42 N HA -0.219 4.522 4.740 0.002 0.000 0.184 42 N C 1.825 177.248 175.510 -0.146 0.000 1.018 42 N CA 1.713 54.614 53.050 -0.247 0.000 0.858 42 N CB -0.647 37.776 38.487 -0.108 0.000 0.989 42 N HN 0.551 nan 8.380 nan 0.000 0.426 43 Y N 1.444 121.704 120.300 -0.066 0.000 2.165 43 Y HA -0.228 4.323 4.550 0.002 0.000 0.286 43 Y C 2.983 178.789 175.900 -0.156 0.000 1.155 43 Y CA 1.077 59.141 58.100 -0.059 0.000 1.164 43 Y CB -0.315 38.131 38.460 -0.023 0.000 0.978 43 Y HN 0.163 nan 8.280 nan 0.000 0.513 44 S N 0.241 115.893 115.700 -0.080 0.000 2.382 44 S HA -0.153 4.318 4.470 0.002 0.000 0.228 44 S C 1.741 176.188 174.600 -0.256 0.000 1.027 44 S CA 1.281 59.368 58.200 -0.187 0.000 0.991 44 S CB -0.539 62.552 63.200 -0.181 0.000 0.823 44 S HN 0.319 nan 8.310 nan 0.000 0.469 45 I N 3.074 123.420 120.570 -0.374 0.000 2.406 45 I HA -0.047 4.124 4.170 0.002 0.000 0.249 45 I C 2.295 178.193 176.117 -0.365 0.000 1.122 45 I CA 0.746 61.830 61.300 -0.359 0.000 1.431 45 I CB -1.993 35.750 38.000 -0.428 0.000 1.087 45 I HN 0.447 nan 8.210 nan 0.000 0.424 46 N N 1.154 119.652 118.700 -0.337 0.000 2.061 46 N HA -0.185 4.556 4.740 0.002 0.000 0.193 46 N C 1.983 177.222 175.510 -0.452 0.000 1.030 46 N CA 1.219 53.941 53.050 -0.547 0.000 0.856 46 N CB -0.082 38.406 38.487 0.002 0.000 1.023 46 N HN 0.273 nan 8.380 nan 0.000 0.424 47 I N 0.551 121.028 120.570 -0.155 0.000 2.315 47 I HA -0.207 3.964 4.170 0.002 0.000 0.248 47 I C 2.217 178.295 176.117 -0.065 0.000 1.117 47 I CA 0.528 61.821 61.300 -0.012 0.000 1.404 47 I CB -0.092 37.913 38.000 0.008 0.000 1.071 47 I HN 0.157 nan 8.210 nan 0.000 0.419 48 L N 1.185 122.322 121.223 -0.142 0.000 2.083 48 L HA -0.145 4.196 4.340 0.002 0.000 0.209 48 L C 2.541 179.351 176.870 -0.099 0.000 1.083 48 L CA 2.017 56.795 54.840 -0.103 0.000 0.752 48 L CB -0.766 41.228 42.059 -0.109 0.000 0.899 48 L HN 0.193 nan 8.230 nan 0.000 0.433 49 A N -0.834 121.848 122.820 -0.230 0.000 1.902 49 A HA -0.236 4.085 4.320 0.002 0.000 0.217 49 A C 2.268 179.829 177.584 -0.038 0.000 1.181 49 A CA 2.068 53.982 52.037 -0.205 0.000 0.623 49 A CB -0.522 18.152 19.000 -0.543 0.000 0.818 49 A HN 0.518 nan 8.150 nan 0.000 0.443 50 M N -0.597 118.983 119.600 -0.035 0.000 2.117 50 M HA -0.124 4.357 4.480 0.002 0.000 0.262 50 M C 2.092 178.506 176.300 0.191 0.000 1.065 50 M CA 1.385 56.731 55.300 0.076 0.000 1.114 50 M CB -0.534 32.078 32.600 0.021 0.000 1.361 50 M HN 0.380 nan 8.290 nan 0.000 0.408 51 L N -0.358 120.977 121.223 0.187 0.000 2.027 51 L HA -0.191 4.150 4.340 0.002 0.000 0.206 51 L C 2.282 179.261 176.870 0.181 0.000 1.074 51 L CA 1.191 56.170 54.840 0.233 0.000 0.745 51 L CB -0.593 41.513 42.059 0.079 0.000 0.898 51 L HN 0.315 nan 8.230 nan 0.000 0.433 52 L N -1.336 119.942 121.223 0.093 0.000 2.051 52 L HA -0.081 4.260 4.340 0.002 0.000 0.202 52 L C 2.391 179.322 176.870 0.102 0.000 1.097 52 L CA 0.553 55.413 54.840 0.034 0.000 0.762 52 L CB -0.484 41.566 42.059 -0.015 0.000 0.913 52 L HN -0.069 nan 8.230 nan 0.000 0.447 53 V N 0.117 120.105 119.914 0.123 0.000 2.379 53 V HA -0.134 3.987 4.120 0.002 0.000 0.245 53 V C 2.480 178.724 176.094 0.249 0.000 1.044 53 V CA 1.848 64.266 62.300 0.196 0.000 1.036 53 V CB -1.264 30.607 31.823 0.080 0.000 0.664 53 V HN 0.588 nan 8.190 nan 0.000 0.453 54 G N -0.483 108.425 108.800 0.181 0.000 2.524 54 G HA2 -0.229 3.732 3.960 0.002 0.000 0.215 54 G HA3 -0.229 3.732 3.960 0.002 0.000 0.215 54 G C 1.512 176.465 174.900 0.089 0.000 1.239 54 G CA 0.962 46.132 45.100 0.117 0.000 0.798 54 G HN 0.419 nan 8.290 nan 0.000 0.557 55 F N 1.650 121.672 119.950 0.120 0.000 2.134 55 F HA 0.034 4.563 4.527 0.002 0.000 0.299 55 F C 2.994 178.844 175.800 0.083 0.000 1.097 55 F CA 1.060 59.121 58.000 0.102 0.000 1.264 55 F CB -0.492 38.534 39.000 0.043 0.000 1.001 55 F HN 0.219 nan 8.300 nan 0.000 0.479 56 G N -0.410 108.533 108.800 0.238 0.000 2.491 56 G HA2 -0.289 3.672 3.960 0.002 0.000 0.218 56 G HA3 -0.289 3.672 3.960 0.002 0.000 0.218 56 G C 1.446 176.320 174.900 -0.043 0.000 1.180 56 G CA 0.976 46.103 45.100 0.046 0.000 0.774 56 G HN 0.287 nan 8.290 nan 0.000 0.562 57 F N -0.228 119.758 119.950 0.060 0.000 2.512 57 F HA 0.229 4.757 4.527 0.002 0.000 0.296 57 F C 2.288 178.177 175.800 0.148 0.000 1.110 57 F CA 0.110 58.160 58.000 0.082 0.000 1.446 57 F CB -0.183 38.874 39.000 0.094 0.000 1.092 57 F HN 0.087 nan 8.300 nan 0.000 0.554 58 L N -0.003 121.383 121.223 0.272 0.000 2.042 58 L HA -0.199 4.142 4.340 0.002 0.000 0.210 58 L C 2.009 179.061 176.870 0.303 0.000 1.076 58 L CA 1.903 56.884 54.840 0.234 0.000 0.749 58 L CB -0.560 41.599 42.059 0.167 0.000 0.893 58 L HN 0.119 nan 8.230 nan 0.000 0.432 59 M N -2.001 117.759 119.600 0.267 0.000 2.619 59 M HA -0.055 4.426 4.480 0.002 0.000 0.251 59 M C 1.666 178.075 176.300 0.180 0.000 1.106 59 M CA 0.327 55.805 55.300 0.296 0.000 1.086 59 M CB -0.015 32.703 32.600 0.196 0.000 1.465 59 M HN 0.070 nan 8.290 nan 0.000 0.506 60 V N 0.949 120.912 119.914 0.082 0.000 3.241 60 V HA -0.219 3.902 4.120 0.002 0.000 0.269 60 V C 1.953 178.109 176.094 0.104 0.000 1.151 60 V CA 1.163 63.447 62.300 -0.027 0.000 1.158 60 V CB -1.330 30.351 31.823 -0.238 0.000 0.764 60 V HN 0.539 nan 8.190 nan 0.000 0.508 61 F N 0.561 120.566 119.950 0.091 0.000 2.250 61 F HA -0.038 4.489 4.527 0.001 0.000 0.301 61 F C 0.910 176.750 175.800 0.066 0.000 1.077 61 F CA 0.413 58.466 58.000 0.088 0.000 1.348 61 F CB -0.993 38.049 39.000 0.069 0.000 1.040 61 F HN -0.044 nan 8.300 nan 0.000 0.509 62 V N 3.528 122.935 119.914 -0.846 0.000 2.450 62 V HA -0.017 4.104 4.120 0.002 0.000 0.281 62 V C 1.754 177.712 176.094 -0.227 0.000 1.019 62 V CA 0.333 62.221 62.300 -0.688 0.000 1.062 62 V CB 0.324 31.847 31.823 -0.499 0.000 0.979 62 V HN 0.481 nan 8.190 nan 0.000 0.477 63 R N 4.510 124.909 120.500 -0.170 0.000 2.112 63 R HA -0.132 4.209 4.340 0.002 0.000 0.242 63 R C 1.372 177.642 176.300 -0.049 0.000 1.137 63 R CA 1.875 57.937 56.100 -0.063 0.000 0.944 63 R CB 0.060 30.334 30.300 -0.043 0.000 0.857 63 R HN 0.640 nan 8.270 nan 0.000 0.435 64 R N -1.346 119.137 120.500 -0.028 0.000 2.700 64 R HA 0.064 4.405 4.340 0.002 0.000 0.377 64 R C -0.466 175.850 176.300 0.026 0.000 1.130 64 R CA -0.123 55.949 56.100 -0.047 0.000 1.055 64 R CB 0.780 31.063 30.300 -0.028 0.000 1.387 64 R HN 0.259 nan 8.270 nan 0.000 0.580 65 Y N -1.275 118.940 120.300 -0.141 0.000 2.738 65 Y HA 0.271 4.822 4.550 0.001 0.000 0.249 65 Y C 1.586 177.419 175.900 -0.112 0.000 1.157 65 Y CA -0.566 57.486 58.100 -0.081 0.000 1.189 65 Y CB 0.791 39.252 38.460 0.002 0.000 1.262 65 Y HN 0.144 nan 8.280 nan 0.000 0.554 66 G N 0.177 108.860 108.800 -0.195 0.000 2.422 66 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 66 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 66 G C 1.618 176.402 174.900 -0.193 0.000 1.146 66 G CA 0.885 45.850 45.100 -0.226 0.000 0.769 66 G HN 0.484 nan 8.290 nan 0.000 0.547 67 F N 1.157 120.797 119.950 -0.517 0.000 2.113 67 F HA -0.091 4.437 4.527 0.001 0.000 0.297 67 F C 3.119 178.565 175.800 -0.591 0.000 1.103 67 F CA 0.794 58.334 58.000 -0.766 0.000 1.248 67 F CB -0.040 38.149 39.000 -1.351 0.000 0.999 67 F HN 0.105 nan 8.300 nan 0.000 0.475 68 S N 0.224 115.753 115.700 -0.284 0.000 2.387 68 S HA -0.099 4.372 4.470 0.002 0.000 0.226 68 S C 2.195 176.593 174.600 -0.337 0.000 1.026 68 S CA 0.814 58.868 58.200 -0.243 0.000 0.972 68 S CB -0.400 62.228 63.200 -0.953 0.000 0.814 68 S HN 0.358 nan 8.310 nan 0.000 0.477 69 A N 1.933 124.509 122.820 -0.407 0.000 1.877 69 A HA -0.141 4.180 4.320 0.002 0.000 0.216 69 A C 2.476 179.903 177.584 -0.261 0.000 1.186 69 A CA 2.222 54.112 52.037 -0.246 0.000 0.620 69 A CB -1.489 17.424 19.000 -0.145 0.000 0.822 69 A HN 0.626 nan 8.150 nan 0.000 0.443 70 T N -3.304 111.067 114.554 -0.305 0.000 2.812 70 T HA -0.112 4.239 4.350 0.002 0.000 0.264 70 T C 1.839 176.444 174.700 -0.159 0.000 1.042 70 T CA 1.976 63.883 62.100 -0.322 0.000 1.140 70 T CB -1.057 67.556 68.868 -0.425 0.000 0.870 70 T HN 0.313 nan 8.240 nan 0.000 0.445 71 T N 1.584 116.124 114.554 -0.023 0.000 2.708 71 T HA 0.055 4.406 4.350 0.002 0.000 0.266 71 T C 2.308 177.095 174.700 0.144 0.000 1.037 71 T CA 1.362 63.569 62.100 0.178 0.000 1.146 71 T CB -1.125 67.956 68.868 0.356 0.000 0.865 71 T HN 0.613 nan 8.240 nan 0.000 0.435 72 G N 1.049 109.859 108.800 0.016 0.000 2.440 72 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 72 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 72 G C 1.718 176.558 174.900 -0.099 0.000 1.154 72 G CA 1.471 46.513 45.100 -0.097 0.000 0.767 72 G HN 0.445 nan 8.290 nan 0.000 0.552 73 T N 0.169 114.645 114.554 -0.131 0.000 2.708 73 T HA -0.141 4.210 4.350 0.002 0.000 0.266 73 T C 2.097 176.804 174.700 0.013 0.000 1.037 73 T CA 1.224 63.269 62.100 -0.092 0.000 1.146 73 T CB -0.339 68.454 68.868 -0.126 0.000 0.865 73 T HN 0.246 nan 8.240 nan 0.000 0.435 74 Y N 1.447 121.741 120.300 -0.011 0.000 2.165 74 Y HA -0.054 4.497 4.550 0.001 0.000 0.286 74 Y C 2.234 178.144 175.900 0.018 0.000 1.155 74 Y CA 0.402 58.508 58.100 0.011 0.000 1.164 74 Y CB -0.787 37.685 38.460 0.019 0.000 0.978 74 Y HN 0.183 nan 8.280 nan 0.000 0.513 75 L N -1.669 119.678 121.223 0.206 0.000 2.056 75 L HA -0.205 4.136 4.340 0.002 0.000 0.207 75 L C 2.302 179.232 176.870 0.100 0.000 1.078 75 L CA 0.878 55.803 54.840 0.141 0.000 0.749 75 L CB -0.807 41.350 42.059 0.165 0.000 0.901 75 L HN 0.030 nan 8.230 nan 0.000 0.433 76 V N -0.650 119.312 119.914 0.080 0.000 2.343 76 V HA -0.239 3.882 4.120 0.002 0.000 0.247 76 V C 2.424 178.527 176.094 0.016 0.000 1.051 76 V CA 1.472 63.792 62.300 0.033 0.000 1.036 76 V CB -0.216 31.600 31.823 -0.011 0.000 0.654 76 V HN 0.187 nan 8.190 nan 0.000 0.451 77 V N 0.346 120.280 119.914 0.035 0.000 2.261 77 V HA -0.232 3.889 4.120 0.002 0.000 0.246 77 V C 2.683 178.806 176.094 0.048 0.000 1.047 77 V CA 2.087 64.408 62.300 0.036 0.000 1.015 77 V CB -1.131 30.737 31.823 0.074 0.000 0.642 77 V HN 0.555 nan 8.190 nan 0.000 0.446 78 A N -0.609 122.255 122.820 0.073 0.000 2.015 78 A HA -0.160 4.161 4.320 0.002 0.000 0.219 78 A C 2.339 179.942 177.584 0.032 0.000 1.163 78 A CA 2.238 54.304 52.037 0.048 0.000 0.646 78 A CB -0.650 18.372 19.000 0.035 0.000 0.806 78 A HN 0.531 nan 8.150 nan 0.000 0.448 79 T N -0.820 113.754 114.554 0.033 0.000 2.852 79 T HA 0.089 4.440 4.350 0.002 0.000 0.256 79 T C 2.034 176.749 174.700 0.025 0.000 1.038 79 T CA 1.057 63.170 62.100 0.023 0.000 1.141 79 T CB -0.504 68.374 68.868 0.016 0.000 0.869 79 T HN 0.502 nan 8.240 nan 0.000 0.439 80 G N 1.423 110.236 108.800 0.021 0.000 2.402 80 G HA2 -0.079 3.882 3.960 0.002 0.000 0.216 80 G HA3 -0.079 3.882 3.960 0.002 0.000 0.216 80 G C 1.518 176.449 174.900 0.052 0.000 1.162 80 G CA 0.380 45.495 45.100 0.026 0.000 0.777 80 G HN 0.384 nan 8.290 nan 0.000 0.539 81 L N 0.897 122.139 121.223 0.031 0.000 1.976 81 L HA -0.062 4.279 4.340 0.002 0.000 0.209 81 L C 0.156 177.074 176.870 0.080 0.000 1.071 81 L CA 1.425 56.291 54.840 0.043 0.000 0.746 81 L CB -1.182 40.889 42.059 0.021 0.000 0.890 81 L HN 0.192 nan 8.230 nan 0.000 0.432 82 P HA -0.169 nan 4.420 nan 0.000 0.218 82 P C 1.672 179.003 177.300 0.053 0.000 1.149 82 P CA 0.985 64.114 63.100 0.048 0.000 0.817 82 P CB 0.060 31.777 31.700 0.027 0.000 0.785 83 L N -1.408 119.854 121.223 0.064 0.000 1.994 83 L HA -0.159 4.182 4.340 0.002 0.000 0.208 83 L C 2.391 179.312 176.870 0.085 0.000 1.071 83 L CA 1.824 56.700 54.840 0.060 0.000 0.745 83 L CB -1.573 40.524 42.059 0.064 0.000 0.892 83 L HN -0.107 nan 8.230 nan 0.000 0.431 84 Y N -0.232 120.082 120.300 0.024 0.000 2.181 84 Y HA -0.243 4.308 4.550 0.002 0.000 0.288 84 Y C 2.392 178.309 175.900 0.028 0.000 1.146 84 Y CA 2.076 60.203 58.100 0.045 0.000 1.164 84 Y CB -0.160 38.340 38.460 0.066 0.000 0.982 84 Y HN 0.214 nan 8.280 nan 0.000 0.515 85 I N -0.651 120.034 120.570 0.192 0.000 2.208 85 I HA -0.316 3.855 4.170 0.002 0.000 0.245 85 I C 2.305 178.409 176.117 -0.022 0.000 1.097 85 I CA 1.278 62.636 61.300 0.097 0.000 1.363 85 I CB -0.455 37.600 38.000 0.093 0.000 1.051 85 I HN 0.307 nan 8.210 nan 0.000 0.413 86 L N 0.687 121.892 121.223 -0.031 0.000 2.042 86 L HA -0.204 4.137 4.340 0.002 0.000 0.210 86 L C 2.290 179.086 176.870 -0.124 0.000 1.076 86 L CA 1.874 56.672 54.840 -0.069 0.000 0.749 86 L CB -0.441 41.588 42.059 -0.049 0.000 0.893 86 L HN 0.126 nan 8.230 nan 0.000 0.432 87 L N -1.014 120.111 121.223 -0.164 0.000 2.027 87 L HA -0.158 4.183 4.340 0.002 0.000 0.206 87 L C 2.757 179.451 176.870 -0.293 0.000 1.074 87 L CA 0.883 55.578 54.840 -0.241 0.000 0.745 87 L CB -0.654 41.246 42.059 -0.266 0.000 0.898 87 L HN 0.196 nan 8.230 nan 0.000 0.433 88 R N 0.242 120.543 120.500 -0.331 0.000 2.115 88 R HA -0.028 4.313 4.340 0.002 0.000 0.230 88 R C 2.286 178.476 176.300 -0.184 0.000 1.111 88 R CA 1.283 57.218 56.100 -0.274 0.000 0.976 88 R CB -0.982 29.175 30.300 -0.239 0.000 0.870 88 R HN 0.346 nan 8.270 nan 0.000 0.445 89 A N 1.245 123.978 122.820 -0.146 0.000 1.978 89 A HA -0.166 4.155 4.320 0.002 0.000 0.220 89 A C 1.520 179.017 177.584 -0.146 0.000 1.170 89 A CA 1.664 53.628 52.037 -0.123 0.000 0.636 89 A CB -0.488 18.450 19.000 -0.103 0.000 0.810 89 A HN 0.378 nan 8.150 nan 0.000 0.448 90 N N -1.034 117.564 118.700 -0.169 0.000 2.336 90 N HA 0.322 5.063 4.740 0.002 0.000 0.189 90 N C 0.826 176.206 175.510 -0.217 0.000 1.113 90 N CA 0.721 53.664 53.050 -0.179 0.000 0.858 90 N CB 0.279 38.660 38.487 -0.177 0.000 0.970 90 N HN 0.561 nan 8.380 nan 0.000 0.471 91 G N 1.000 109.658 108.800 -0.237 0.000 2.273 91 G HA2 -0.288 3.673 3.960 0.002 0.000 0.280 91 G HA3 -0.288 3.673 3.960 0.002 0.000 0.280 91 G C -0.127 174.575 174.900 -0.330 0.000 1.047 91 G CA -0.113 44.829 45.100 -0.264 0.000 0.869 91 G HN 0.309 nan 8.290 nan 0.000 0.502 92 I N 0.063 120.397 120.570 -0.394 0.000 2.371 92 I HA 0.409 4.580 4.170 0.002 0.000 0.290 92 I C 0.785 176.536 176.117 -0.609 0.000 1.028 92 I CA -0.752 60.188 61.300 -0.600 0.000 1.345 92 I CB 0.343 37.968 38.000 -0.626 0.000 1.407 92 I HN 0.136 nan 8.210 nan 0.000 0.501 93 F N 4.230 123.717 119.950 -0.772 0.000 2.891 93 F HA -0.102 4.425 4.527 -0.000 0.000 0.272 93 F C 0.809 176.096 175.800 -0.855 0.000 1.004 93 F CA 0.892 58.149 58.000 -1.238 0.000 0.938 93 F CB -2.101 36.504 39.000 -0.659 0.000 0.939 93 F HN 0.827 nan 8.300 nan 0.000 0.833 94 G N -1.330 107.173 108.800 -0.496 0.000 2.339 94 G HA2 0.198 4.159 3.960 0.002 0.000 0.381 94 G HA3 0.198 4.159 3.960 0.002 0.000 0.381 94 G C -0.956 173.935 174.900 -0.015 0.000 1.400 94 G CA -0.699 44.396 45.100 -0.008 0.000 1.002 94 G HN 0.654 nan 8.290 nan 0.000 0.633 95 H N 0.732 119.796 119.070 -0.009 0.000 3.001 95 H HA 0.444 5.002 4.556 0.002 0.000 0.334 95 H C 0.987 176.268 175.328 -0.078 0.000 1.034 95 H CA 0.865 56.893 56.048 -0.033 0.000 1.420 95 H CB 0.979 30.733 29.762 -0.013 0.000 1.405 95 H HN 1.068 nan 8.280 nan 0.000 0.593 96 A N 5.960 128.472 122.820 -0.514 0.000 2.511 96 A HA 0.291 4.612 4.320 0.002 0.000 0.242 96 A C -0.110 177.393 177.584 -0.136 0.000 1.069 96 A CA -0.206 51.641 52.037 -0.318 0.000 0.763 96 A CB 0.065 18.868 19.000 -0.328 0.000 1.001 96 A HN 0.711 nan 8.150 nan 0.000 0.498 97 L N 2.544 123.731 121.223 -0.060 0.000 2.325 97 L HA 0.326 4.667 4.340 0.002 0.000 0.281 97 L C 0.095 176.967 176.870 0.003 0.000 1.004 97 L CA -0.633 54.222 54.840 0.025 0.000 0.823 97 L CB 2.015 44.111 42.059 0.061 0.000 1.236 97 L HN 0.759 nan 8.230 nan 0.000 0.415 98 T N 2.413 116.981 114.554 0.024 0.000 2.853 98 T HA 0.056 4.407 4.350 0.002 0.000 0.298 98 T C -1.717 172.990 174.700 0.012 0.000 0.978 98 T CA -0.997 61.105 62.100 0.003 0.000 1.152 98 T CB 0.867 69.750 68.868 0.025 0.000 0.914 98 T HN 0.396 nan 8.240 nan 0.000 0.539 99 P HA -0.137 nan 4.420 nan 0.000 0.215 99 P C 0.421 177.743 177.300 0.036 0.000 1.157 99 P CA 1.185 64.255 63.100 -0.050 0.000 0.874 99 P CB -0.096 31.496 31.700 -0.179 0.000 0.790 100 H N -0.467 118.619 119.070 0.027 0.000 2.966 100 H HA 0.284 4.841 4.556 0.002 0.000 0.217 100 H C 0.155 175.504 175.328 0.034 0.000 1.906 100 H CA -0.653 55.410 56.048 0.026 0.000 1.351 100 H CB -0.638 29.132 29.762 0.013 0.000 1.722 100 H HN 0.141 nan 8.280 nan 0.000 0.562 101 S N -0.987 114.811 115.700 0.163 0.000 2.541 101 S HA 0.156 4.627 4.470 0.002 0.000 0.271 101 S C 0.682 175.357 174.600 0.125 0.000 1.133 101 S CA -0.920 57.356 58.200 0.126 0.000 0.876 101 S CB 1.528 64.799 63.200 0.120 0.000 1.105 101 S HN 0.078 nan 8.310 nan 0.000 0.470 102 V N 1.415 121.398 119.914 0.115 0.000 2.407 102 V HA -0.134 3.987 4.120 0.002 0.000 0.248 102 V C 2.121 178.277 176.094 0.104 0.000 1.055 102 V CA 2.129 64.500 62.300 0.117 0.000 1.049 102 V CB -0.891 31.010 31.823 0.130 0.000 0.662 102 V HN 0.905 nan 8.190 nan 0.000 0.455 103 D N 0.705 121.191 120.400 0.143 0.000 2.116 103 D HA -0.184 4.457 4.640 0.002 0.000 0.193 103 D C 2.275 178.748 176.300 0.290 0.000 0.998 103 D CA 1.815 55.951 54.000 0.226 0.000 0.836 103 D CB -0.350 40.623 40.800 0.288 0.000 0.951 103 D HN 0.439 nan 8.370 nan 0.000 0.449 104 A N 0.481 123.435 122.820 0.223 0.000 1.917 104 A HA -0.179 4.142 4.320 0.002 0.000 0.219 104 A C 2.571 180.257 177.584 0.170 0.000 1.182 104 A CA 1.575 53.744 52.037 0.220 0.000 0.633 104 A CB -0.749 18.341 19.000 0.151 0.000 0.819 104 A HN 0.176 nan 8.150 nan 0.000 0.448 105 V N -0.004 119.962 119.914 0.086 0.000 2.307 105 V HA -0.252 3.869 4.120 0.002 0.000 0.245 105 V C 2.421 178.427 176.094 -0.148 0.000 1.045 105 V CA 1.988 64.287 62.300 -0.003 0.000 1.024 105 V CB -0.680 31.146 31.823 0.005 0.000 0.651 105 V HN 0.574 nan 8.190 nan 0.000 0.449 106 I N -1.146 119.294 120.570 -0.217 0.000 2.179 106 I HA -0.284 3.887 4.170 0.002 0.000 0.242 106 I C 2.445 178.032 176.117 -0.883 0.000 1.088 106 I CA 1.958 62.913 61.300 -0.574 0.000 1.357 106 I CB -0.425 37.261 38.000 -0.523 0.000 1.051 106 I HN 0.262 nan 8.210 nan 0.000 0.409 107 Y N 0.589 120.686 120.300 -0.339 0.000 2.224 107 Y HA -0.191 4.360 4.550 0.002 0.000 0.289 107 Y C 2.602 178.137 175.900 -0.608 0.000 1.146 107 Y CA 1.234 59.202 58.100 -0.220 0.000 1.182 107 Y CB -0.735 37.837 38.460 0.187 0.000 0.983 107 Y HN 0.120 nan 8.280 nan 0.000 0.524 108 A N 0.108 122.706 122.820 -0.370 0.000 1.933 108 A HA -0.207 4.114 4.320 0.002 0.000 0.218 108 A C 2.060 179.374 177.584 -0.449 0.000 1.175 108 A CA 1.760 53.489 52.037 -0.513 0.000 0.628 108 A CB -0.580 18.411 19.000 -0.016 0.000 0.814 108 A HN 0.510 nan 8.150 nan 0.000 0.444 109 E N -0.805 119.141 120.200 -0.424 0.000 2.077 109 E HA -0.178 4.173 4.350 0.002 0.000 0.193 109 E C 1.685 178.097 176.600 -0.313 0.000 0.989 109 E CA 1.344 57.523 56.400 -0.368 0.000 0.800 109 E CB -0.336 29.109 29.700 -0.426 0.000 0.746 109 E HN 0.801 nan 8.360 nan 0.000 0.452 110 F N 0.806 120.551 119.950 -0.341 0.000 2.134 110 F HA -0.210 4.318 4.527 0.001 0.000 0.299 110 F C 2.577 177.999 175.800 -0.629 0.000 1.097 110 F CA 0.325 58.107 58.000 -0.364 0.000 1.264 110 F CB -0.221 38.620 39.000 -0.266 0.000 1.001 110 F HN 0.072 nan 8.300 nan 0.000 0.479 111 A N 0.192 122.611 122.820 -0.667 0.000 1.877 111 A HA -0.151 4.170 4.320 0.002 0.000 0.216 111 A C 2.288 179.571 177.584 -0.502 0.000 1.186 111 A CA 1.861 53.341 52.037 -0.928 0.000 0.620 111 A CB -1.201 17.455 19.000 -0.574 0.000 0.822 111 A HN 0.174 nan 8.150 nan 0.000 0.443 112 V N -0.081 119.636 119.914 -0.329 0.000 2.343 112 V HA -0.266 3.855 4.120 0.002 0.000 0.247 112 V C 3.061 178.991 176.094 -0.274 0.000 1.051 112 V CA 1.898 64.062 62.300 -0.227 0.000 1.036 112 V CB -1.284 30.446 31.823 -0.155 0.000 0.654 112 V HN 0.634 nan 8.190 nan 0.000 0.451 113 A N 0.830 123.504 122.820 -0.242 0.000 1.917 113 A HA -0.301 4.020 4.320 0.002 0.000 0.219 113 A C 2.536 179.880 177.584 -0.400 0.000 1.182 113 A CA 2.914 54.772 52.037 -0.297 0.000 0.633 113 A CB -1.132 17.907 19.000 0.065 0.000 0.819 113 A HN 0.666 nan 8.150 nan 0.000 0.448 114 T N -2.727 111.640 114.554 -0.312 0.000 2.788 114 T HA 0.027 4.378 4.350 0.002 0.000 0.268 114 T C 1.897 176.476 174.700 -0.202 0.000 1.044 114 T CA 1.723 63.707 62.100 -0.194 0.000 1.139 114 T CB -0.934 67.911 68.868 -0.038 0.000 0.867 114 T HN 0.452 nan 8.240 nan 0.000 0.454 115 G N 1.575 110.235 108.800 -0.233 0.000 2.418 115 G HA2 -0.033 3.928 3.960 0.002 0.000 0.217 115 G HA3 -0.033 3.928 3.960 0.002 0.000 0.217 115 G C 1.558 176.344 174.900 -0.191 0.000 1.158 115 G CA 0.788 45.784 45.100 -0.174 0.000 0.771 115 G HN 0.539 nan 8.290 nan 0.000 0.545 116 L N -0.036 120.969 121.223 -0.364 0.000 2.156 116 L HA 0.088 4.429 4.340 0.002 0.000 0.208 116 L C 2.782 179.399 176.870 -0.423 0.000 1.095 116 L CA 0.325 54.879 54.840 -0.477 0.000 0.770 116 L CB -0.274 41.250 42.059 -0.891 0.000 0.914 116 L HN 0.192 nan 8.230 nan 0.000 0.439 117 I N 0.027 120.313 120.570 -0.473 0.000 2.179 117 I HA -0.278 3.893 4.170 0.002 0.000 0.242 117 I C 2.830 178.914 176.117 -0.055 0.000 1.088 117 I CA 1.227 62.364 61.300 -0.271 0.000 1.357 117 I CB -0.462 37.305 38.000 -0.389 0.000 1.051 117 I HN 0.186 nan 8.210 nan 0.000 0.409 118 A N 0.521 123.323 122.820 -0.030 0.000 1.908 118 A HA -0.288 4.033 4.320 0.002 0.000 0.218 118 A C 2.422 180.083 177.584 0.129 0.000 1.181 118 A CA 2.016 54.111 52.037 0.097 0.000 0.627 118 A CB -0.740 18.360 19.000 0.167 0.000 0.818 118 A HN 0.481 nan 8.150 nan 0.000 0.445 119 M N -0.135 119.521 119.600 0.094 0.000 2.106 119 M HA -0.142 4.339 4.480 0.002 0.000 0.259 119 M C 2.009 178.407 176.300 0.163 0.000 1.068 119 M CA 2.010 57.395 55.300 0.143 0.000 1.100 119 M CB -0.470 32.153 32.600 0.037 0.000 1.351 119 M HN 0.399 nan 8.290 nan 0.000 0.404 120 G N -0.545 108.345 108.800 0.151 0.000 2.450 120 G HA2 -0.183 3.778 3.960 0.002 0.000 0.220 120 G HA3 -0.183 3.778 3.960 0.002 0.000 0.220 120 G C 1.460 176.493 174.900 0.220 0.000 1.130 120 G CA 0.945 46.178 45.100 0.222 0.000 0.760 120 G HN 0.653 nan 8.290 nan 0.000 0.557 121 A N 0.241 123.168 122.820 0.178 0.000 1.929 121 A HA 0.156 4.477 4.320 0.002 0.000 0.216 121 A C 2.380 180.059 177.584 0.159 0.000 1.176 121 A CA 2.142 54.269 52.037 0.150 0.000 0.628 121 A CB -0.342 18.722 19.000 0.107 0.000 0.816 121 A HN 0.944 nan 8.150 nan 0.000 0.444 122 V N -3.001 117.021 119.914 0.180 0.000 3.578 122 V HA 0.384 4.505 4.120 0.002 0.000 0.290 122 V C 0.640 176.870 176.094 0.227 0.000 1.376 122 V CA -0.569 61.833 62.300 0.170 0.000 1.083 122 V CB -0.987 30.922 31.823 0.143 0.000 0.911 122 V HN 0.284 nan 8.190 nan 0.000 0.433 123 L N 3.347 124.736 121.223 0.276 0.000 2.601 123 L HA 0.509 4.850 4.340 0.002 0.000 0.277 123 L C 1.337 178.309 176.870 0.169 0.000 1.219 123 L CA 2.079 57.106 54.840 0.312 0.000 0.915 123 L CB 0.110 42.329 42.059 0.266 0.000 1.160 123 L HN 0.661 nan 8.230 nan 0.000 0.494 124 G N 3.934 112.726 108.800 -0.013 0.000 2.234 124 G HA2 -0.287 3.674 3.960 0.002 0.000 0.235 124 G HA3 -0.287 3.674 3.960 0.002 0.000 0.235 124 G C 1.085 175.627 174.900 -0.597 0.000 0.997 124 G CA 0.410 45.069 45.100 -0.735 0.000 0.623 124 G HN 0.625 nan 8.290 nan 0.000 0.514 125 R N -0.855 119.475 120.500 -0.284 0.000 2.472 125 R HA 0.453 4.794 4.340 0.002 0.000 0.279 125 R C -0.111 176.077 176.300 -0.187 0.000 0.953 125 R CA -0.149 55.790 56.100 -0.267 0.000 1.088 125 R CB 0.450 30.634 30.300 -0.193 0.000 1.197 125 R HN 0.289 nan 8.270 nan 0.000 0.536 126 L N 0.954 122.064 121.223 -0.187 0.000 2.331 126 L HA 0.347 4.688 4.340 0.002 0.000 0.275 126 L C 0.310 176.946 176.870 -0.389 0.000 1.022 126 L CA -0.738 53.871 54.840 -0.385 0.000 0.812 126 L CB 1.098 42.735 42.059 -0.704 0.000 1.257 126 L HN -0.157 nan 8.230 nan 0.000 0.435 127 R N 1.067 121.287 120.500 -0.466 0.000 2.694 127 R HA 0.114 4.455 4.340 0.002 0.000 0.268 127 R C 1.122 177.115 176.300 -0.512 0.000 1.061 127 R CA -0.192 55.667 56.100 -0.402 0.000 1.133 127 R CB 0.479 30.468 30.300 -0.518 0.000 1.020 127 R HN 0.462 nan 8.270 nan 0.000 0.475 128 V N 3.270 123.102 119.914 -0.136 0.000 2.324 128 V HA -0.307 3.814 4.120 0.002 0.000 0.250 128 V C 2.052 178.158 176.094 0.020 0.000 1.060 128 V CA 2.359 64.714 62.300 0.091 0.000 1.042 128 V CB -0.781 31.134 31.823 0.153 0.000 0.650 128 V HN 0.837 nan 8.190 nan 0.000 0.450 129 F N 1.060 120.994 119.950 -0.027 0.000 2.250 129 F HA -0.193 4.335 4.527 0.001 0.000 0.301 129 F C 2.175 177.941 175.800 -0.057 0.000 1.077 129 F CA 1.503 59.487 58.000 -0.027 0.000 1.348 129 F CB -0.837 38.137 39.000 -0.043 0.000 1.040 129 F HN 0.149 nan 8.300 nan 0.000 0.509 130 Q N -0.522 118.773 119.800 -0.842 0.000 2.369 130 Q HA -0.124 4.217 4.340 0.002 0.000 0.206 130 Q C 1.620 177.418 176.000 -0.336 0.000 0.963 130 Q CA 1.059 56.481 55.803 -0.635 0.000 0.894 130 Q CB -0.372 27.889 28.738 -0.794 0.000 0.965 130 Q HN 0.565 nan 8.270 nan 0.000 0.475 131 Y N 0.202 120.454 120.300 -0.079 0.000 2.293 131 Y HA -0.161 4.391 4.550 0.002 0.000 0.291 131 Y C 2.380 178.276 175.900 -0.007 0.000 1.137 131 Y CA 0.876 58.970 58.100 -0.010 0.000 1.202 131 Y CB -0.613 37.862 38.460 0.024 0.000 0.990 131 Y HN 0.132 nan 8.280 nan 0.000 0.537 132 A N 0.168 123.063 122.820 0.124 0.000 1.902 132 A HA -0.131 4.190 4.320 0.002 0.000 0.217 132 A C 2.256 179.817 177.584 -0.038 0.000 1.181 132 A CA 1.452 53.525 52.037 0.061 0.000 0.623 132 A CB -1.054 17.992 19.000 0.078 0.000 0.818 132 A HN 0.462 nan 8.150 nan 0.000 0.443 133 L N -1.043 120.133 121.223 -0.078 0.000 2.046 133 L HA -0.172 4.169 4.340 0.002 0.000 0.208 133 L C 2.561 179.252 176.870 -0.299 0.000 1.077 133 L CA 1.156 55.828 54.840 -0.279 0.000 0.747 133 L CB -0.590 41.380 42.059 -0.148 0.000 0.896 133 L HN 0.475 nan 8.230 nan 0.000 0.432 134 L N 0.435 121.646 121.223 -0.020 0.000 2.012 134 L HA -0.202 4.139 4.340 0.002 0.000 0.210 134 L C 2.644 179.566 176.870 0.088 0.000 1.073 134 L CA 2.134 57.059 54.840 0.140 0.000 0.748 134 L CB -0.716 41.457 42.059 0.191 0.000 0.891 134 L HN 0.155 nan 8.230 nan 0.000 0.431 135 A N -0.635 122.198 122.820 0.021 0.000 1.902 135 A HA -0.170 4.151 4.320 0.002 0.000 0.217 135 A C 2.291 179.865 177.584 -0.017 0.000 1.181 135 A CA 1.937 53.973 52.037 -0.001 0.000 0.623 135 A CB -0.935 18.066 19.000 0.002 0.000 0.818 135 A HN 0.514 nan 8.150 nan 0.000 0.443 136 L N -1.816 119.335 121.223 -0.119 0.000 2.079 136 L HA -0.194 4.147 4.340 0.002 0.000 0.210 136 L C 2.380 179.236 176.870 -0.024 0.000 1.081 136 L CA 1.288 56.029 54.840 -0.165 0.000 0.752 136 L CB -0.447 41.378 42.059 -0.391 0.000 0.896 136 L HN 0.400 nan 8.230 nan 0.000 0.433 137 F N -1.222 118.814 119.950 0.143 0.000 2.317 137 F HA -0.042 4.486 4.527 0.002 0.000 0.293 137 F C 2.266 178.193 175.800 0.211 0.000 1.085 137 F CA 0.437 58.559 58.000 0.204 0.000 1.390 137 F CB -0.565 38.591 39.000 0.260 0.000 1.077 137 F HN -0.090 nan 8.300 nan 0.000 0.517 138 I N -0.658 120.045 120.570 0.222 0.000 2.353 138 I HA -0.207 3.964 4.170 0.002 0.000 0.248 138 I C 2.134 178.294 176.117 0.072 0.000 1.119 138 I CA 0.748 61.939 61.300 -0.182 0.000 1.417 138 I CB -0.054 37.601 38.000 -0.575 0.000 1.078 138 I HN -0.114 nan 8.210 nan 0.000 0.421 139 V N 2.355 122.347 119.914 0.129 0.000 2.255 139 V HA -0.193 3.928 4.120 0.002 0.000 0.247 139 V C -0.364 175.915 176.094 0.307 0.000 1.051 139 V CA 2.327 64.759 62.300 0.221 0.000 1.018 139 V CB -2.054 29.886 31.823 0.194 0.000 0.641 139 V HN 0.372 nan 8.190 nan 0.000 0.445 140 P HA -0.083 nan 4.420 nan 0.000 0.217 140 P C 1.857 179.323 177.300 0.277 0.000 1.150 140 P CA 1.182 64.451 63.100 0.282 0.000 0.832 140 P CB -0.073 31.791 31.700 0.273 0.000 0.787 141 V N -1.179 118.916 119.914 0.301 0.000 2.358 141 V HA -0.257 3.864 4.120 0.002 0.000 0.246 141 V C 2.359 178.563 176.094 0.183 0.000 1.047 141 V CA 1.662 64.158 62.300 0.326 0.000 1.035 141 V CB -1.493 30.669 31.823 0.565 0.000 0.658 141 V HN 0.041 nan 8.190 nan 0.000 0.452 142 Y N 0.859 121.156 120.300 -0.005 0.000 2.128 142 Y HA -0.279 4.272 4.550 0.002 0.000 0.284 142 Y C 2.251 178.044 175.900 -0.179 0.000 1.154 142 Y CA 2.040 59.873 58.100 -0.445 0.000 1.149 142 Y CB -0.332 37.982 38.460 -0.244 0.000 0.976 142 Y HN 0.214 nan 8.280 nan 0.000 0.505 143 L N -0.009 121.233 121.223 0.031 0.000 2.046 143 L HA -0.161 4.180 4.340 0.002 0.000 0.208 143 L C 2.291 179.117 176.870 -0.073 0.000 1.077 143 L CA 1.800 56.668 54.840 0.047 0.000 0.747 143 L CB -1.224 40.974 42.059 0.232 0.000 0.896 143 L HN 0.453 nan 8.230 nan 0.000 0.432 144 L N 0.038 121.164 121.223 -0.162 0.000 2.012 144 L HA -0.269 4.072 4.340 0.002 0.000 0.210 144 L C 2.343 179.083 176.870 -0.218 0.000 1.073 144 L CA 2.183 56.770 54.840 -0.423 0.000 0.748 144 L CB -1.156 40.635 42.059 -0.446 0.000 0.891 144 L HN 0.554 nan 8.230 nan 0.000 0.431 145 N N -0.571 117.978 118.700 -0.253 0.000 2.142 145 N HA -0.266 4.475 4.740 0.002 0.000 0.186 145 N C 1.925 177.247 175.510 -0.315 0.000 1.023 145 N CA 1.453 54.336 53.050 -0.278 0.000 0.852 145 N CB -0.049 38.221 38.487 -0.361 0.000 0.998 145 N HN 0.594 nan 8.380 nan 0.000 0.424 146 E N -0.395 119.552 120.200 -0.422 0.000 2.070 146 E HA -0.231 4.120 4.350 0.002 0.000 0.197 146 E C 1.794 178.343 176.600 -0.085 0.000 1.004 146 E CA 1.357 57.569 56.400 -0.315 0.000 0.805 146 E CB -0.285 29.179 29.700 -0.393 0.000 0.744 146 E HN 0.456 nan 8.360 nan 0.000 0.451 147 W N 1.045 122.211 121.300 -0.224 0.000 2.378 147 W HA -0.105 4.555 4.660 -0.000 0.000 0.313 147 W C 1.922 178.344 176.519 -0.162 0.000 1.197 147 W CA 1.318 58.575 57.345 -0.146 0.000 1.304 147 W CB -0.561 28.835 29.460 -0.107 0.000 1.148 147 W HN 0.057 nan 8.180 nan 0.000 0.494 148 L N -0.476 120.597 121.223 -0.250 0.000 2.017 148 L HA -0.227 4.114 4.340 0.002 0.000 0.208 148 L C 2.126 178.776 176.870 -0.366 0.000 1.073 148 L CA 1.395 55.987 54.840 -0.413 0.000 0.745 148 L CB -1.164 40.725 42.059 -0.283 0.000 0.894 148 L HN -0.120 nan 8.230 nan 0.000 0.432 149 V N -0.634 119.077 119.914 -0.337 0.000 2.391 149 V HA -0.130 3.991 4.120 0.002 0.000 0.237 149 V C 2.162 178.017 176.094 -0.398 0.000 1.046 149 V CA 0.959 62.987 62.300 -0.454 0.000 1.053 149 V CB -0.236 31.233 31.823 -0.590 0.000 0.704 149 V HN 0.244 nan 8.190 nan 0.000 0.475 150 L N 0.116 121.181 121.223 -0.264 0.000 2.093 150 L HA -0.112 4.229 4.340 0.002 0.000 0.208 150 L C 1.925 178.767 176.870 -0.047 0.000 1.085 150 L CA 1.627 56.416 54.840 -0.084 0.000 0.755 150 L CB -0.390 41.667 42.059 -0.003 0.000 0.904 150 L HN 0.371 nan 8.230 nan 0.000 0.435 151 D N -0.505 119.843 120.400 -0.086 0.000 2.339 151 D HA -0.044 4.597 4.640 0.002 0.000 0.217 151 D C 0.615 176.818 176.300 -0.161 0.000 1.050 151 D CA -0.041 53.918 54.000 -0.067 0.000 0.856 151 D CB -0.021 40.791 40.800 0.021 0.000 0.922 151 D HN 0.127 nan 8.370 nan 0.000 0.518 152 N N -0.909 117.663 118.700 -0.212 0.000 2.721 152 N HA -0.286 4.455 4.740 0.002 0.000 0.249 152 N C 0.718 176.031 175.510 -0.329 0.000 1.072 152 N CA 0.724 53.637 53.050 -0.229 0.000 0.710 152 N CB -1.182 37.228 38.487 -0.128 0.000 0.993 152 N HN 0.197 nan 8.380 nan 0.000 0.547 153 A N -0.688 121.793 122.820 -0.565 0.000 2.067 153 A HA -0.058 4.263 4.320 0.002 0.000 0.219 153 A C 2.229 179.459 177.584 -0.591 0.000 1.158 153 A CA 1.688 53.225 52.037 -0.833 0.000 0.661 153 A CB -0.690 17.104 19.000 -2.009 0.000 0.801 153 A HN 0.889 nan 8.150 nan 0.000 0.452 154 S N -1.480 113.953 115.700 -0.445 0.000 2.423 154 S HA 0.244 4.715 4.470 0.002 0.000 0.231 154 S C 1.685 176.163 174.600 -0.204 0.000 1.014 154 S CA 1.320 59.346 58.200 -0.290 0.000 0.965 154 S CB -0.671 62.383 63.200 -0.243 0.000 0.785 154 S HN 1.896 nan 8.310 nan 0.000 0.495 155 G N 0.504 109.187 108.800 -0.195 0.000 2.162 155 G HA2 -0.178 3.783 3.960 0.002 0.000 0.260 155 G HA3 -0.178 3.783 3.960 0.002 0.000 0.260 155 G C 0.402 175.244 174.900 -0.096 0.000 0.976 155 G CA 0.423 45.446 45.100 -0.128 0.000 0.655 155 G HN 0.504 nan 8.290 nan 0.000 0.533 156 L N 1.059 122.217 121.223 -0.109 0.000 2.966 156 L HA 0.317 4.658 4.340 0.002 0.000 0.262 156 L C 1.801 178.630 176.870 -0.068 0.000 1.165 156 L CA 1.755 56.548 54.840 -0.078 0.000 0.978 156 L CB -0.078 41.935 42.059 -0.077 0.000 1.337 156 L HN 0.568 nan 8.230 nan 0.000 0.563 157 T N -4.499 110.002 114.554 -0.089 0.000 3.296 157 T HA 0.201 4.552 4.350 0.002 0.000 0.285 157 T C 0.436 175.142 174.700 0.010 0.000 1.014 157 T CA -0.341 61.723 62.100 -0.061 0.000 0.920 157 T CB 0.326 69.062 68.868 -0.221 0.000 1.143 157 T HN 0.084 nan 8.240 nan 0.000 0.522 158 E N 0.947 121.146 120.200 -0.001 0.000 2.366 158 E HA 0.405 4.756 4.350 0.002 0.000 0.266 158 E C 1.294 177.924 176.600 0.049 0.000 1.015 158 E CA 1.089 57.499 56.400 0.016 0.000 0.906 158 E CB -0.221 29.477 29.700 -0.004 0.000 0.979 158 E HN 0.611 nan 8.360 nan 0.000 0.443 159 G N 4.024 112.863 108.800 0.064 0.000 2.175 159 G HA2 -0.311 3.650 3.960 0.002 0.000 0.244 159 G HA3 -0.311 3.650 3.960 0.002 0.000 0.244 159 G C 0.039 174.988 174.900 0.081 0.000 0.982 159 G CA -0.122 45.012 45.100 0.057 0.000 0.641 159 G HN 0.592 nan 8.290 nan 0.000 0.527 160 F N 1.674 121.605 119.950 -0.032 0.000 2.612 160 F HA 0.450 4.978 4.527 0.003 0.000 0.389 160 F C 0.683 176.470 175.800 -0.022 0.000 1.055 160 F CA 0.561 58.540 58.000 -0.035 0.000 1.232 160 F CB 0.842 39.817 39.000 -0.042 0.000 1.044 160 F HN 0.210 nan 8.300 nan 0.000 0.560 161 Q N 4.901 124.369 119.800 -0.554 0.000 2.394 161 Q HA 0.277 4.618 4.340 0.002 0.000 0.259 161 Q C -1.610 174.109 176.000 -0.469 0.000 1.021 161 Q CA -0.273 55.315 55.803 -0.359 0.000 0.805 161 Q CB 0.882 29.479 28.738 -0.236 0.000 1.226 161 Q HN 0.599 nan 8.270 nan 0.000 0.476 162 D N 1.738 122.005 120.400 -0.221 0.000 3.118 162 D HA 0.209 4.850 4.640 0.002 0.000 0.259 162 D C -0.099 176.208 176.300 0.013 0.000 1.292 162 D CA 0.072 54.017 54.000 -0.092 0.000 0.784 162 D CB 0.298 41.116 40.800 0.029 0.000 1.413 162 D HN 0.448 nan 8.370 nan 0.000 0.583 163 S N 0.060 115.757 115.700 -0.005 0.000 2.370 163 S HA -0.110 4.361 4.470 0.002 0.000 0.226 163 S C 1.584 176.170 174.600 -0.023 0.000 1.033 163 S CA 1.393 59.594 58.200 0.001 0.000 1.011 163 S CB 0.171 63.371 63.200 0.001 0.000 0.852 163 S HN 0.531 nan 8.310 nan 0.000 0.457 164 A N -0.385 122.439 122.820 0.007 0.000 2.594 164 A HA 0.592 4.913 4.320 0.002 0.000 0.287 164 A C 1.051 178.676 177.584 0.068 0.000 1.227 164 A CA 0.272 52.301 52.037 -0.013 0.000 0.952 164 A CB -0.392 18.676 19.000 0.112 0.000 1.161 164 A HN 0.826 nan 8.150 nan 0.000 0.524 165 G N 0.006 108.854 108.800 0.079 0.000 2.256 165 G HA2 -0.254 3.707 3.960 0.002 0.000 0.272 165 G HA3 -0.254 3.707 3.960 0.002 0.000 0.272 165 G C 0.896 176.007 174.900 0.351 0.000 1.076 165 G CA 0.619 45.813 45.100 0.156 0.000 0.882 165 G HN 0.510 nan 8.290 nan 0.000 0.497 166 S N -0.702 115.204 115.700 0.343 0.000 2.387 166 S HA -0.133 4.338 4.470 0.002 0.000 0.230 166 S C 2.310 177.136 174.600 0.377 0.000 1.035 166 S CA 1.368 59.792 58.200 0.373 0.000 1.014 166 S CB -0.038 63.287 63.200 0.208 0.000 0.836 166 S HN 0.518 nan 8.310 nan 0.000 0.466 167 I N 0.731 121.493 120.570 0.320 0.000 2.512 167 I HA 0.149 4.320 4.170 0.002 0.000 0.247 167 I C 2.626 178.961 176.117 0.363 0.000 1.094 167 I CA 0.873 62.383 61.300 0.350 0.000 1.427 167 I CB -1.727 36.498 38.000 0.376 0.000 1.149 167 I HN 0.215 nan 8.210 nan 0.000 0.438 168 A N 0.626 123.628 122.820 0.302 0.000 2.015 168 A HA -0.055 4.266 4.320 0.002 0.000 0.219 168 A C 2.267 180.023 177.584 0.286 0.000 1.163 168 A CA 1.390 53.552 52.037 0.207 0.000 0.646 168 A CB -0.347 18.721 19.000 0.113 0.000 0.806 168 A HN 0.392 nan 8.150 nan 0.000 0.448 169 I N -2.929 117.800 120.570 0.266 0.000 3.132 169 I HA 0.056 4.227 4.170 0.002 0.000 0.255 169 I C 2.348 178.562 176.117 0.162 0.000 1.118 169 I CA 0.229 61.626 61.300 0.162 0.000 1.463 169 I CB -0.387 37.566 38.000 -0.079 0.000 1.356 169 I HN 0.254 nan 8.210 nan 0.000 0.463 170 H N 1.040 120.327 119.070 0.362 0.000 2.294 170 H HA 0.084 4.641 4.556 0.002 0.000 0.306 170 H C 2.327 177.875 175.328 0.367 0.000 1.065 170 H CA 1.673 57.948 56.048 0.379 0.000 1.343 170 H CB -0.283 29.742 29.762 0.438 0.000 1.396 170 H HN 0.298 nan 8.280 nan 0.000 0.506 171 A N 1.321 124.449 122.820 0.512 0.000 1.883 171 A HA -0.198 4.123 4.320 0.002 0.000 0.217 171 A C 2.356 180.270 177.584 0.551 0.000 1.186 171 A CA 1.531 53.883 52.037 0.525 0.000 0.624 171 A CB -1.134 18.168 19.000 0.503 0.000 0.822 171 A HN 0.346 nan 8.150 nan 0.000 0.444 172 F N 1.094 121.259 119.950 0.359 0.000 2.069 172 F HA -0.095 4.432 4.527 0.001 0.000 0.298 172 F C 2.352 178.341 175.800 0.314 0.000 1.113 172 F CA 1.926 60.124 58.000 0.331 0.000 1.214 172 F CB -0.770 38.399 39.000 0.281 0.000 0.978 172 F HN 0.204 nan 8.300 nan 0.000 0.474 173 G N -0.449 108.531 108.800 0.301 0.000 2.418 173 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 173 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 173 G C 1.787 176.729 174.900 0.070 0.000 1.158 173 G CA 0.911 46.073 45.100 0.104 0.000 0.771 173 G HN 0.658 nan 8.290 nan 0.000 0.545 174 A N 0.088 122.968 122.820 0.099 0.000 1.877 174 A HA 0.040 4.361 4.320 0.002 0.000 0.216 174 A C 2.246 179.773 177.584 -0.096 0.000 1.186 174 A CA 1.532 53.569 52.037 -0.000 0.000 0.620 174 A CB -0.604 18.365 19.000 -0.052 0.000 0.822 174 A HN 0.404 nan 8.150 nan 0.000 0.443 175 Y N -2.106 118.268 120.300 0.124 0.000 2.395 175 Y HA -0.012 4.539 4.550 0.002 0.000 0.293 175 Y C 2.027 177.918 175.900 -0.015 0.000 1.123 175 Y CA 0.786 58.924 58.100 0.062 0.000 1.227 175 Y CB -0.550 37.956 38.460 0.076 0.000 1.012 175 Y HN 0.413 nan 8.280 nan 0.000 0.552 176 F N 0.346 120.226 119.950 -0.116 0.000 2.102 176 F HA -0.113 4.415 4.527 0.001 0.000 0.298 176 F C 2.413 178.173 175.800 -0.067 0.000 1.105 176 F CA 1.701 59.587 58.000 -0.191 0.000 1.239 176 F CB -0.624 38.123 39.000 -0.422 0.000 0.991 176 F HN 0.020 nan 8.300 nan 0.000 0.474 177 G N 0.544 109.470 108.800 0.211 0.000 2.440 177 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 177 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 177 G C 1.714 176.642 174.900 0.047 0.000 1.154 177 G CA 1.183 46.371 45.100 0.146 0.000 0.767 177 G HN 0.417 nan 8.290 nan 0.000 0.552 178 L N 0.736 121.967 121.223 0.013 0.000 2.093 178 L HA 0.031 4.372 4.340 0.002 0.000 0.208 178 L C 3.178 180.026 176.870 -0.036 0.000 1.085 178 L CA 0.861 55.692 54.840 -0.015 0.000 0.755 178 L CB -0.672 41.366 42.059 -0.035 0.000 0.904 178 L HN 0.331 nan 8.230 nan 0.000 0.435 179 G N -0.139 108.617 108.800 -0.073 0.000 2.446 179 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 179 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 179 G C 1.590 176.393 174.900 -0.162 0.000 1.168 179 G CA 0.989 46.001 45.100 -0.147 0.000 0.771 179 G HN 0.181 nan 8.290 nan 0.000 0.551 180 V N 0.796 120.603 119.914 -0.177 0.000 2.287 180 V HA -0.207 3.914 4.120 0.002 0.000 0.248 180 V C 3.011 179.079 176.094 -0.043 0.000 1.053 180 V CA 2.277 64.518 62.300 -0.098 0.000 1.027 180 V CB -0.699 31.122 31.823 -0.002 0.000 0.646 180 V HN 0.480 nan 8.190 nan 0.000 0.447 181 S N -0.456 115.234 115.700 -0.017 0.000 2.359 181 S HA -0.229 4.242 4.470 0.002 0.000 0.223 181 S C 2.018 176.606 174.600 -0.019 0.000 1.039 181 S CA 2.190 60.388 58.200 -0.003 0.000 1.042 181 S CB -0.424 62.786 63.200 0.016 0.000 0.915 181 S HN 0.536 nan 8.310 nan 0.000 0.439 182 I N 0.797 121.349 120.570 -0.031 0.000 2.493 182 I HA -0.084 4.087 4.170 0.002 0.000 0.254 182 I C 2.268 178.362 176.117 -0.038 0.000 1.160 182 I CA 1.151 62.432 61.300 -0.032 0.000 1.445 182 I CB -0.371 37.608 38.000 -0.035 0.000 1.086 182 I HN 0.412 nan 8.210 nan 0.000 0.433 183 A N 0.599 123.389 122.820 -0.051 0.000 1.968 183 A HA -0.094 4.227 4.320 0.002 0.000 0.217 183 A C 1.827 179.386 177.584 -0.043 0.000 1.169 183 A CA 1.708 53.712 52.037 -0.054 0.000 0.638 183 A CB -0.365 18.590 19.000 -0.075 0.000 0.812 183 A HN 0.545 nan 8.150 nan 0.000 0.446 184 L N -4.203 116.996 121.223 -0.040 0.000 2.920 184 L HA 0.368 4.709 4.340 0.002 0.000 0.257 184 L C 0.277 177.121 176.870 -0.042 0.000 1.150 184 L CA 0.056 54.872 54.840 -0.040 0.000 0.959 184 L CB -1.048 40.985 42.059 -0.043 0.000 1.321 184 L HN -0.148 nan 8.230 nan 0.000 0.555 185 T N 2.479 117.012 114.554 -0.035 0.000 2.888 185 T HA 0.418 4.769 4.350 0.002 0.000 0.301 185 T C 0.676 175.358 174.700 -0.031 0.000 1.001 185 T CA 0.605 62.686 62.100 -0.033 0.000 1.147 185 T CB 0.494 69.353 68.868 -0.014 0.000 0.931 185 T HN 0.581 nan 8.240 nan 0.000 0.541 186 T N -0.024 114.507 114.554 -0.038 0.000 2.944 186 T HA 0.655 5.006 4.350 0.002 0.000 0.284 186 T C 1.658 176.346 174.700 -0.021 0.000 1.010 186 T CA -0.541 61.541 62.100 -0.031 0.000 1.025 186 T CB 1.369 70.212 68.868 -0.041 0.000 1.079 186 T HN 0.439 nan 8.240 nan 0.000 0.516 187 A N 1.067 123.877 122.820 -0.015 0.000 1.908 187 A HA 0.142 4.463 4.320 0.002 0.000 0.218 187 A C 2.612 180.193 177.584 -0.005 0.000 1.181 187 A CA 2.024 54.057 52.037 -0.006 0.000 0.627 187 A CB -1.585 17.412 19.000 -0.006 0.000 0.818 187 A HN 1.296 nan 8.150 nan 0.000 0.445 188 A N -0.871 121.941 122.820 -0.014 0.000 1.933 188 A HA -0.224 4.097 4.320 0.002 0.000 0.218 188 A C 2.123 179.697 177.584 -0.016 0.000 1.175 188 A CA 1.735 53.763 52.037 -0.015 0.000 0.628 188 A CB -0.547 18.436 19.000 -0.028 0.000 0.814 188 A HN 0.674 nan 8.150 nan 0.000 0.444 189 Q N -0.834 118.946 119.800 -0.035 0.000 2.079 189 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 189 Q C 2.302 178.322 176.000 0.032 0.000 0.974 189 Q CA 1.291 57.063 55.803 -0.051 0.000 0.840 189 Q CB -0.159 28.516 28.738 -0.105 0.000 0.898 189 Q HN 0.600 nan 8.270 nan 0.000 0.430 190 R N 0.093 120.613 120.500 0.034 0.000 2.152 190 R HA -0.072 4.269 4.340 0.002 0.000 0.232 190 R C 2.035 178.374 176.300 0.066 0.000 1.117 190 R CA 1.010 57.146 56.100 0.059 0.000 0.981 190 R CB -0.201 30.119 30.300 0.034 0.000 0.870 190 R HN 0.174 nan 8.270 nan 0.000 0.451 191 A N 0.700 123.550 122.820 0.051 0.000 2.119 191 A HA -0.036 4.285 4.320 0.002 0.000 0.216 191 A C 0.669 178.294 177.584 0.068 0.000 1.152 191 A CA 0.517 52.583 52.037 0.047 0.000 0.708 191 A CB 0.141 19.159 19.000 0.031 0.000 0.805 191 A HN 0.103 nan 8.150 nan 0.000 0.460 192 Q N 1.127 120.993 119.800 0.110 0.000 2.288 192 Q HA 0.289 4.630 4.340 0.002 0.000 0.258 192 Q C -2.456 173.631 176.000 0.145 0.000 0.957 192 Q CA -2.030 53.869 55.803 0.160 0.000 0.919 192 Q CB 0.764 29.650 28.738 0.247 0.000 1.185 192 Q HN 0.343 nan 8.270 nan 0.000 0.408 193 P HA 0.229 nan 4.420 nan 0.000 0.275 193 P C -0.336 176.861 177.300 -0.172 0.000 1.228 193 P CA -0.209 62.877 63.100 -0.025 0.000 0.786 193 P CB 0.837 32.532 31.700 -0.008 0.000 0.927 194 I N 2.441 122.851 120.570 -0.266 0.000 2.291 194 I HA 0.178 4.349 4.170 0.002 0.000 0.292 194 I C 0.970 176.962 176.117 -0.207 0.000 1.064 194 I CA -0.065 60.966 61.300 -0.447 0.000 1.269 194 I CB 0.193 37.953 38.000 -0.400 0.000 1.418 194 I HN 0.222 nan 8.210 nan 0.000 0.485 195 E N 4.735 124.807 120.200 -0.213 0.000 2.222 195 E HA 0.666 5.017 4.350 0.002 0.000 0.267 195 E C -0.614 175.930 176.600 -0.093 0.000 0.963 195 E CA -0.661 55.682 56.400 -0.095 0.000 0.837 195 E CB 2.090 31.756 29.700 -0.057 0.000 1.183 195 E HN 0.651 nan 8.360 nan 0.000 0.403 196 S N 0.690 116.389 115.700 -0.002 0.000 2.596 196 S HA 0.618 5.089 4.470 0.002 0.000 0.270 196 S C -1.526 173.102 174.600 0.047 0.000 1.155 196 S CA -1.019 57.208 58.200 0.043 0.000 0.827 196 S CB 1.955 65.272 63.200 0.194 0.000 1.130 196 S HN 0.569 nan 8.310 nan 0.000 0.467 197 D N -0.434 120.001 120.400 0.058 0.000 2.752 197 D HA 0.675 5.316 4.640 0.002 0.000 0.313 197 D C 1.115 177.443 176.300 0.048 0.000 1.225 197 D CA -0.288 53.739 54.000 0.044 0.000 0.976 197 D CB 0.694 41.514 40.800 0.033 0.000 1.443 197 D HN 0.748 nan 8.370 nan 0.000 0.515 198 A N -0.302 122.533 122.820 0.025 0.000 1.917 198 A HA -0.142 4.179 4.320 0.002 0.000 0.219 198 A C 1.926 179.511 177.584 0.003 0.000 1.182 198 A CA 2.647 54.688 52.037 0.007 0.000 0.633 198 A CB -1.376 17.618 19.000 -0.010 0.000 0.819 198 A HN 0.627 nan 8.150 nan 0.000 0.448 199 T N 0.179 114.745 114.554 0.020 0.000 2.737 199 T HA -0.133 4.218 4.350 0.002 0.000 0.265 199 T C 2.412 177.196 174.700 0.140 0.000 1.038 199 T CA 2.040 64.153 62.100 0.020 0.000 1.144 199 T CB -0.466 68.447 68.868 0.074 0.000 0.866 199 T HN 0.815 nan 8.240 nan 0.000 0.434 200 S N 1.811 117.630 115.700 0.200 0.000 2.382 200 S HA -0.158 4.313 4.470 0.002 0.000 0.228 200 S C 1.640 176.407 174.600 0.278 0.000 1.027 200 S CA 1.221 59.589 58.200 0.280 0.000 0.991 200 S CB -0.474 62.819 63.200 0.155 0.000 0.823 200 S HN 0.321 nan 8.310 nan 0.000 0.469 201 D N 1.393 121.901 120.400 0.181 0.000 2.183 201 D HA 0.063 4.704 4.640 0.002 0.000 0.203 201 D C 2.266 178.623 176.300 0.095 0.000 0.969 201 D CA 0.696 54.785 54.000 0.149 0.000 0.842 201 D CB -0.254 40.596 40.800 0.084 0.000 0.957 201 D HN 0.465 nan 8.370 nan 0.000 0.484 202 R N -0.433 120.086 120.500 0.031 0.000 2.075 202 R HA -0.026 4.315 4.340 0.002 0.000 0.232 202 R C 2.347 178.640 176.300 -0.013 0.000 1.126 202 R CA 0.680 56.745 56.100 -0.058 0.000 0.963 202 R CB -0.315 29.880 30.300 -0.176 0.000 0.858 202 R HN 0.203 nan 8.270 nan 0.000 0.435 203 F N 0.018 120.043 119.950 0.125 0.000 2.126 203 F HA -0.256 4.272 4.527 0.002 0.000 0.299 203 F C 2.845 178.787 175.800 0.236 0.000 1.096 203 F CA 1.198 59.331 58.000 0.222 0.000 1.255 203 F CB -0.237 38.953 39.000 0.317 0.000 0.997 203 F HN 0.045 nan 8.300 nan 0.000 0.479 204 S N -0.214 115.709 115.700 0.372 0.000 2.382 204 S HA -0.177 4.294 4.470 0.002 0.000 0.228 204 S C 2.115 176.814 174.600 0.164 0.000 1.027 204 S CA 1.037 59.400 58.200 0.272 0.000 0.991 204 S CB -0.148 63.195 63.200 0.238 0.000 0.823 204 S HN 0.159 nan 8.310 nan 0.000 0.469 205 M N 0.742 120.403 119.600 0.102 0.000 2.229 205 M HA -0.007 4.474 4.480 0.002 0.000 0.264 205 M C 2.096 178.418 176.300 0.037 0.000 1.063 205 M CA 0.890 56.208 55.300 0.031 0.000 1.114 205 M CB -1.413 31.175 32.600 -0.021 0.000 1.387 205 M HN 0.412 nan 8.290 nan 0.000 0.420 206 L N 0.509 121.778 121.223 0.077 0.000 2.017 206 L HA -0.013 4.328 4.340 0.002 0.000 0.208 206 L C 2.306 179.234 176.870 0.097 0.000 1.073 206 L CA 2.258 57.134 54.840 0.059 0.000 0.745 206 L CB -1.367 40.727 42.059 0.059 0.000 0.894 206 L HN 0.284 nan 8.230 nan 0.000 0.432 207 G N -1.574 107.339 108.800 0.189 0.000 2.440 207 G HA2 -0.335 3.626 3.960 0.002 0.000 0.218 207 G HA3 -0.335 3.626 3.960 0.002 0.000 0.218 207 G C 1.705 176.683 174.900 0.130 0.000 1.154 207 G CA 1.021 46.242 45.100 0.202 0.000 0.767 207 G HN 0.509 nan 8.290 nan 0.000 0.552 208 S N -0.048 115.716 115.700 0.108 0.000 2.359 208 S HA -0.118 4.353 4.470 0.002 0.000 0.224 208 S C 2.498 177.178 174.600 0.134 0.000 1.035 208 S CA 1.763 60.021 58.200 0.096 0.000 1.018 208 S CB -0.298 62.933 63.200 0.052 0.000 0.876 208 S HN 0.379 nan 8.310 nan 0.000 0.448 209 M N 0.366 120.009 119.600 0.071 0.000 2.175 209 M HA -0.042 4.439 4.480 0.002 0.000 0.264 209 M C 2.102 178.468 176.300 0.110 0.000 1.063 209 M CA 1.018 56.341 55.300 0.038 0.000 1.119 209 M CB -0.327 32.229 32.600 -0.074 0.000 1.377 209 M HN 0.232 nan 8.290 nan 0.000 0.415 210 V N 0.778 120.764 119.914 0.120 0.000 2.343 210 V HA -0.255 3.866 4.120 0.002 0.000 0.247 210 V C 2.257 178.531 176.094 0.300 0.000 1.051 210 V CA 1.559 63.973 62.300 0.190 0.000 1.036 210 V CB -0.599 31.359 31.823 0.226 0.000 0.654 210 V HN 0.452 nan 8.190 nan 0.000 0.451 211 L N -1.778 119.590 121.223 0.242 0.000 2.017 211 L HA -0.225 4.116 4.340 0.002 0.000 0.208 211 L C 2.316 179.468 176.870 0.470 0.000 1.073 211 L CA 2.206 57.202 54.840 0.261 0.000 0.745 211 L CB -0.514 41.631 42.059 0.143 0.000 0.894 211 L HN 0.447 nan 8.230 nan 0.000 0.432 212 W N 1.085 122.498 121.300 0.187 0.000 2.333 212 W HA -0.265 4.396 4.660 0.002 0.000 0.316 212 W C 2.465 179.055 176.519 0.117 0.000 1.215 212 W CA 1.958 59.373 57.345 0.117 0.000 1.278 212 W CB -0.047 29.412 29.460 -0.003 0.000 1.154 212 W HN 0.169 nan 8.180 nan 0.000 0.486 213 L N -2.665 118.818 121.223 0.432 0.000 2.156 213 L HA 0.060 4.401 4.340 0.002 0.000 0.208 213 L C 1.674 178.572 176.870 0.048 0.000 1.095 213 L CA 1.772 56.727 54.840 0.193 0.000 0.770 213 L CB -1.413 40.571 42.059 -0.124 0.000 0.914 213 L HN -0.126 nan 8.230 nan 0.000 0.439 214 F N -1.633 118.463 119.950 0.243 0.000 2.754 214 F HA 0.082 4.610 4.527 0.002 0.000 0.297 214 F C 2.101 178.032 175.800 0.218 0.000 1.122 214 F CA -0.175 57.940 58.000 0.192 0.000 1.400 214 F CB -0.572 38.510 39.000 0.136 0.000 1.117 214 F HN 0.208 nan 8.300 nan 0.000 0.587 215 W N 2.691 124.112 121.300 0.203 0.000 2.321 215 W HA -0.178 4.483 4.660 0.002 0.000 0.306 215 W C -0.896 175.709 176.519 0.143 0.000 1.217 215 W CA 1.837 59.255 57.345 0.121 0.000 1.257 215 W CB -1.690 27.729 29.460 -0.069 0.000 1.145 215 W HN 0.044 nan 8.180 nan 0.000 0.509 216 P HA -0.155 nan 4.420 nan 0.000 0.216 216 P C 1.947 179.336 177.300 0.149 0.000 1.150 216 P CA 2.563 65.794 63.100 0.220 0.000 0.843 216 P CB -0.202 31.588 31.700 0.150 0.000 0.787 217 S N -1.610 114.200 115.700 0.185 0.000 2.383 217 S HA -0.121 4.350 4.470 0.002 0.000 0.227 217 S C 1.597 176.202 174.600 0.008 0.000 1.026 217 S CA 0.753 58.989 58.200 0.060 0.000 0.981 217 S CB -1.140 62.227 63.200 0.278 0.000 0.818 217 S HN 0.112 nan 8.310 nan 0.000 0.472 218 F N 2.366 122.307 119.950 -0.014 0.000 2.126 218 F HA -0.170 4.358 4.527 0.001 0.000 0.299 218 F C 2.308 178.101 175.800 -0.012 0.000 1.096 218 F CA 1.241 59.222 58.000 -0.032 0.000 1.255 218 F CB -0.401 38.433 39.000 -0.277 0.000 0.997 218 F HN 0.200 nan 8.300 nan 0.000 0.479 219 A N -1.882 121.059 122.820 0.202 0.000 1.970 219 A HA -0.114 4.207 4.320 0.002 0.000 0.216 219 A C 2.120 179.686 177.584 -0.029 0.000 1.170 219 A CA 1.863 53.983 52.037 0.138 0.000 0.645 219 A CB -1.119 18.037 19.000 0.260 0.000 0.816 219 A HN 0.365 nan 8.150 nan 0.000 0.447 220 T N -1.100 113.378 114.554 -0.126 0.000 3.081 220 T HA 0.341 4.692 4.350 0.002 0.000 0.250 220 T C 1.807 176.298 174.700 -0.348 0.000 1.100 220 T CA 0.980 62.945 62.100 -0.225 0.000 1.038 220 T CB -0.398 68.317 68.868 -0.256 0.000 0.962 220 T HN 0.471 nan 8.240 nan 0.000 0.516 221 A N 1.868 124.463 122.820 -0.376 0.000 1.917 221 A HA -0.027 4.294 4.320 0.002 0.000 0.219 221 A C 1.918 179.478 177.584 -0.040 0.000 1.182 221 A CA 1.840 53.705 52.037 -0.286 0.000 0.633 221 A CB -0.583 18.351 19.000 -0.110 0.000 0.819 221 A HN 0.785 nan 8.150 nan 0.000 0.448 222 I N -3.432 117.129 120.570 -0.015 0.000 3.974 222 I HA 0.351 4.522 4.170 0.002 0.000 0.334 222 I C -0.416 175.740 176.117 0.064 0.000 1.437 222 I CA -0.492 60.836 61.300 0.046 0.000 1.113 222 I CB 0.447 38.479 38.000 0.053 0.000 1.063 222 I HN -0.111 nan 8.210 nan 0.000 0.400 223 V N 3.187 123.117 119.914 0.027 0.000 2.649 223 V HA 0.319 4.440 4.120 0.002 0.000 0.292 223 V C -1.835 174.309 176.094 0.084 0.000 1.055 223 V CA -1.226 61.096 62.300 0.038 0.000 1.023 223 V CB 0.533 32.355 31.823 -0.002 0.000 0.992 223 V HN 0.163 nan 8.190 nan 0.000 0.480 224 P HA -0.023 nan 4.420 nan 0.000 0.265 224 P C 0.509 177.910 177.300 0.168 0.000 1.187 224 P CA 0.093 63.277 63.100 0.139 0.000 0.766 224 P CB 0.288 32.053 31.700 0.108 0.000 0.820 225 F N 2.927 122.932 119.950 0.091 0.000 2.154 225 F HA -0.251 4.277 4.527 0.001 0.000 0.301 225 F C 1.759 177.608 175.800 0.082 0.000 1.087 225 F CA 1.820 59.883 58.000 0.105 0.000 1.274 225 F CB -0.212 38.848 39.000 0.100 0.000 1.009 225 F HN 0.337 nan 8.300 nan 0.000 0.485 226 E N -0.134 120.147 120.200 0.134 0.000 2.209 226 E HA -0.225 4.126 4.350 0.002 0.000 0.196 226 E C 1.782 178.352 176.600 -0.050 0.000 0.993 226 E CA 1.422 57.844 56.400 0.038 0.000 0.819 226 E CB -0.267 29.489 29.700 0.094 0.000 0.745 226 E HN 0.599 nan 8.360 nan 0.000 0.477 227 Q N -0.709 119.068 119.800 -0.039 0.000 2.319 227 Q HA 0.172 4.513 4.340 0.002 0.000 0.202 227 Q C 1.587 177.542 176.000 -0.074 0.000 0.896 227 Q CA -0.221 55.558 55.803 -0.041 0.000 0.942 227 Q CB 0.218 28.952 28.738 -0.005 0.000 1.083 227 Q HN 0.255 nan 8.270 nan 0.000 0.510 228 M N 1.680 121.191 119.600 -0.148 0.000 2.065 228 M HA -0.097 4.384 4.480 0.002 0.000 0.259 228 M C -1.147 175.095 176.300 -0.097 0.000 1.069 228 M CA 2.022 57.238 55.300 -0.141 0.000 1.110 228 M CB -1.080 31.383 32.600 -0.229 0.000 1.328 228 M HN -0.005 nan 8.290 nan 0.000 0.405 229 P HA -0.188 nan 4.420 nan 0.000 0.215 229 P C 1.523 178.805 177.300 -0.031 0.000 1.153 229 P CA 1.615 64.681 63.100 -0.058 0.000 0.853 229 P CB -0.369 31.295 31.700 -0.061 0.000 0.788 230 Q N -0.744 119.036 119.800 -0.033 0.000 2.050 230 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 230 Q C 1.773 177.767 176.000 -0.011 0.000 0.980 230 Q CA 2.427 58.220 55.803 -0.017 0.000 0.840 230 Q CB -0.720 28.009 28.738 -0.015 0.000 0.898 230 Q HN 0.135 nan 8.270 nan 0.000 0.424 231 T N 1.614 116.158 114.554 -0.017 0.000 2.708 231 T HA -0.158 4.193 4.350 0.002 0.000 0.266 231 T C 1.839 176.542 174.700 0.004 0.000 1.037 231 T CA 1.692 63.787 62.100 -0.007 0.000 1.146 231 T CB -0.399 68.457 68.868 -0.019 0.000 0.865 231 T HN 0.587 nan 8.240 nan 0.000 0.435 232 I N 0.211 120.783 120.570 0.003 0.000 2.315 232 I HA -0.012 4.159 4.170 0.002 0.000 0.248 232 I C 2.231 178.361 176.117 0.022 0.000 1.117 232 I CA 0.999 62.314 61.300 0.026 0.000 1.404 232 I CB -0.954 37.072 38.000 0.042 0.000 1.071 232 I HN -0.017 nan 8.210 nan 0.000 0.419 233 V N 1.903 121.826 119.914 0.014 0.000 2.358 233 V HA -0.213 3.908 4.120 0.002 0.000 0.246 233 V C 2.476 178.576 176.094 0.009 0.000 1.047 233 V CA 2.136 64.445 62.300 0.015 0.000 1.035 233 V CB -1.198 30.633 31.823 0.012 0.000 0.658 233 V HN 0.465 nan 8.190 nan 0.000 0.452 234 N N 0.202 118.905 118.700 0.005 0.000 2.104 234 N HA -0.143 4.598 4.740 0.002 0.000 0.190 234 N C 1.919 177.413 175.510 -0.027 0.000 1.024 234 N CA 1.991 55.041 53.050 0.001 0.000 0.853 234 N CB -0.622 37.866 38.487 0.002 0.000 1.008 234 N HN 0.463 nan 8.380 nan 0.000 0.424 235 T N 1.775 116.310 114.554 -0.031 0.000 2.708 235 T HA -0.007 4.343 4.350 0.002 0.000 0.266 235 T C 2.149 176.736 174.700 -0.189 0.000 1.037 235 T CA 0.654 62.704 62.100 -0.083 0.000 1.146 235 T CB -0.275 68.603 68.868 0.018 0.000 0.865 235 T HN 0.134 nan 8.240 nan 0.000 0.435 236 L N 0.382 121.532 121.223 -0.122 0.000 2.017 236 L HA -0.064 4.277 4.340 0.002 0.000 0.208 236 L C 2.504 179.323 176.870 -0.085 0.000 1.073 236 L CA 1.209 55.962 54.840 -0.145 0.000 0.745 236 L CB -0.583 41.476 42.059 0.001 0.000 0.894 236 L HN 0.254 nan 8.230 nan 0.000 0.432 237 L N -0.687 120.539 121.223 0.005 0.000 2.093 237 L HA -0.169 4.172 4.340 0.002 0.000 0.208 237 L C 2.842 179.771 176.870 0.098 0.000 1.085 237 L CA 1.011 55.929 54.840 0.131 0.000 0.755 237 L CB -0.699 41.450 42.059 0.151 0.000 0.904 237 L HN 0.239 nan 8.230 nan 0.000 0.435 238 A N 0.137 122.919 122.820 -0.065 0.000 1.898 238 A HA -0.143 4.178 4.320 0.002 0.000 0.216 238 A C 2.249 179.664 177.584 -0.282 0.000 1.181 238 A CA 1.283 53.214 52.037 -0.176 0.000 0.620 238 A CB -0.604 18.278 19.000 -0.197 0.000 0.819 238 A HN 0.333 nan 8.150 nan 0.000 0.442 239 L N -0.818 120.160 121.223 -0.408 0.000 2.046 239 L HA -0.248 4.093 4.340 0.002 0.000 0.208 239 L C 2.728 179.520 176.870 -0.130 0.000 1.077 239 L CA 1.300 55.783 54.840 -0.594 0.000 0.747 239 L CB -0.631 40.579 42.059 -1.415 0.000 0.896 239 L HN 0.491 nan 8.230 nan 0.000 0.432 240 C N -0.174 119.168 119.300 0.071 0.000 2.413 240 C HA -0.126 4.335 4.460 0.002 0.000 0.276 240 C C 2.913 177.983 174.990 0.134 0.000 1.236 240 C CA 0.872 60.072 59.018 0.303 0.000 1.735 240 C CB -1.636 26.334 27.740 0.383 0.000 2.031 240 C HN 0.715 nan 8.230 nan 0.000 0.474 241 G N 0.386 109.089 108.800 -0.162 0.000 2.446 241 G HA2 -0.081 3.880 3.960 0.002 0.000 0.217 241 G HA3 -0.081 3.880 3.960 0.002 0.000 0.217 241 G C 1.889 176.614 174.900 -0.292 0.000 1.168 241 G CA 1.125 45.837 45.100 -0.645 0.000 0.771 241 G HN 0.628 nan 8.290 nan 0.000 0.551 242 A N 0.143 122.840 122.820 -0.205 0.000 1.933 242 A HA -0.005 4.316 4.320 0.002 0.000 0.218 242 A C 2.533 180.106 177.584 -0.018 0.000 1.175 242 A CA 2.450 54.411 52.037 -0.127 0.000 0.628 242 A CB -0.880 18.014 19.000 -0.177 0.000 0.814 242 A HN 0.312 nan 8.150 nan 0.000 0.444 243 T N 0.510 115.104 114.554 0.066 0.000 2.737 243 T HA -0.073 4.278 4.350 0.002 0.000 0.265 243 T C 1.829 176.599 174.700 0.116 0.000 1.038 243 T CA 1.463 63.644 62.100 0.135 0.000 1.144 243 T CB -0.376 68.645 68.868 0.256 0.000 0.866 243 T HN 0.373 nan 8.240 nan 0.000 0.434 244 L N 0.798 122.107 121.223 0.143 0.000 2.017 244 L HA -0.073 4.268 4.340 0.002 0.000 0.208 244 L C 3.113 180.155 176.870 0.287 0.000 1.073 244 L CA 1.301 56.295 54.840 0.255 0.000 0.745 244 L CB -0.759 41.461 42.059 0.269 0.000 0.894 244 L HN 0.237 nan 8.230 nan 0.000 0.432 245 A N -0.444 122.450 122.820 0.123 0.000 1.908 245 A HA -0.218 4.103 4.320 0.002 0.000 0.218 245 A C 2.370 180.001 177.584 0.079 0.000 1.181 245 A CA 2.436 54.523 52.037 0.083 0.000 0.627 245 A CB -0.971 18.021 19.000 -0.014 0.000 0.818 245 A HN 0.395 nan 8.150 nan 0.000 0.445 246 T N -1.613 112.976 114.554 0.058 0.000 2.652 246 T HA -0.186 4.165 4.350 0.002 0.000 0.267 246 T C 1.809 176.507 174.700 -0.002 0.000 1.039 246 T CA 1.804 63.923 62.100 0.031 0.000 1.153 246 T CB -0.467 68.413 68.868 0.021 0.000 0.863 246 T HN 0.584 nan 8.240 nan 0.000 0.428 247 Y N 1.010 121.244 120.300 -0.110 0.000 2.097 247 Y HA -0.153 4.398 4.550 0.002 0.000 0.282 247 Y C 1.891 177.622 175.900 -0.282 0.000 1.152 247 Y CA 1.308 59.253 58.100 -0.257 0.000 1.136 247 Y CB -0.640 37.551 38.460 -0.448 0.000 0.975 247 Y HN 0.192 nan 8.280 nan 0.000 0.498 248 F N -0.334 119.532 119.950 -0.139 0.000 2.234 248 F HA -0.146 4.382 4.527 0.002 0.000 0.299 248 F C 2.176 177.782 175.800 -0.323 0.000 1.087 248 F CA 1.175 59.034 58.000 -0.235 0.000 1.340 248 F CB -0.629 38.345 39.000 -0.042 0.000 1.031 248 F HN 0.056 nan 8.300 nan 0.000 0.500 249 L N -1.506 119.637 121.223 -0.134 0.000 2.131 249 L HA -0.156 4.185 4.340 0.002 0.000 0.206 249 L C 2.651 179.282 176.870 -0.398 0.000 1.087 249 L CA 1.090 55.719 54.840 -0.352 0.000 0.767 249 L CB -0.720 41.221 42.059 -0.198 0.000 0.917 249 L HN 0.104 nan 8.230 nan 0.000 0.441 250 S N -0.071 115.505 115.700 -0.207 0.000 2.359 250 S HA -0.223 4.248 4.470 0.002 0.000 0.224 250 S C 2.151 176.665 174.600 -0.144 0.000 1.035 250 S CA 1.426 59.573 58.200 -0.090 0.000 1.018 250 S CB -0.109 63.052 63.200 -0.065 0.000 0.876 250 S HN 0.444 nan 8.310 nan 0.000 0.448 251 A N 1.089 123.685 122.820 -0.373 0.000 1.933 251 A HA -0.015 4.306 4.320 0.002 0.000 0.218 251 A C 2.149 179.615 177.584 -0.197 0.000 1.175 251 A CA 1.652 53.495 52.037 -0.323 0.000 0.628 251 A CB -0.832 17.845 19.000 -0.538 0.000 0.814 251 A HN 0.568 nan 8.150 nan 0.000 0.444 252 L N -1.236 119.818 121.223 -0.282 0.000 2.017 252 L HA -0.037 4.304 4.340 0.002 0.000 0.208 252 L C 2.149 178.897 176.870 -0.203 0.000 1.073 252 L CA 1.894 56.562 54.840 -0.287 0.000 0.745 252 L CB -0.576 41.202 42.059 -0.469 0.000 0.894 252 L HN 0.437 nan 8.230 nan 0.000 0.432 253 F N -1.697 118.154 119.950 -0.165 0.000 2.558 253 F HA -0.037 4.491 4.527 0.002 0.000 0.298 253 F C 1.280 176.840 175.800 -0.400 0.000 1.119 253 F CA 0.177 58.008 58.000 -0.281 0.000 1.451 253 F CB -0.034 38.709 39.000 -0.429 0.000 1.091 253 F HN 0.192 nan 8.300 nan 0.000 0.563 254 H N 0.501 119.617 119.070 0.076 0.000 2.472 254 H HA 0.210 4.767 4.556 0.002 0.000 0.287 254 H C 0.061 175.388 175.328 -0.002 0.000 1.112 254 H CA -0.271 55.786 56.048 0.015 0.000 1.021 254 H CB -0.127 29.619 29.762 -0.027 0.000 1.635 254 H HN 0.174 nan 8.280 nan 0.000 0.559 255 K N 0.006 120.453 120.400 0.079 0.000 3.117 255 K HA -0.233 4.088 4.320 0.002 0.000 0.269 255 K C 1.044 177.662 176.600 0.030 0.000 1.098 255 K CA 0.559 56.876 56.287 0.050 0.000 0.785 255 K CB -1.529 31.005 32.500 0.056 0.000 1.242 255 K HN 0.732 nan 8.250 nan 0.000 0.491 256 G N -0.576 108.230 108.800 0.009 0.000 2.238 256 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 256 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 256 G C -0.075 174.817 174.900 -0.014 0.000 0.996 256 G CA 0.310 45.407 45.100 -0.005 0.000 0.632 256 G HN 0.236 nan 8.290 nan 0.000 0.503 257 K N 0.859 121.260 120.400 0.001 0.000 2.123 257 K HA 0.765 5.086 4.320 0.002 0.000 0.259 257 K C 0.387 176.968 176.600 -0.032 0.000 0.960 257 K CA -0.013 56.266 56.287 -0.012 0.000 0.872 257 K CB 2.026 34.520 32.500 -0.009 0.000 1.079 257 K HN 0.436 nan 8.250 nan 0.000 0.440 258 A N 1.025 123.802 122.820 -0.071 0.000 2.252 258 A HA 0.393 4.714 4.320 0.002 0.000 0.305 258 A C -0.387 177.128 177.584 -0.115 0.000 1.097 258 A CA -0.440 51.539 52.037 -0.097 0.000 0.849 258 A CB 1.188 20.111 19.000 -0.128 0.000 1.142 258 A HN 0.551 nan 8.150 nan 0.000 0.499 259 S N -0.188 115.428 115.700 -0.140 0.000 2.437 259 S HA 0.365 4.836 4.470 0.002 0.000 0.305 259 S C 0.707 175.210 174.600 -0.162 0.000 1.109 259 S CA -0.581 57.482 58.200 -0.228 0.000 1.099 259 S CB 0.511 63.505 63.200 -0.344 0.000 1.004 259 S HN 0.700 nan 8.310 nan 0.000 0.475 260 I N 6.057 126.542 120.570 -0.143 0.000 2.493 260 I HA -0.037 4.134 4.170 0.002 0.000 0.254 260 I C 1.765 177.770 176.117 -0.187 0.000 1.160 260 I CA 1.319 62.545 61.300 -0.123 0.000 1.445 260 I CB -0.093 37.859 38.000 -0.080 0.000 1.086 260 I HN 0.644 nan 8.210 nan 0.000 0.433 261 V N 0.411 120.171 119.914 -0.257 0.000 2.323 261 V HA -0.242 3.879 4.120 0.002 0.000 0.244 261 V C 2.164 177.901 176.094 -0.595 0.000 1.041 261 V CA 1.928 63.975 62.300 -0.421 0.000 1.025 261 V CB -0.876 30.686 31.823 -0.434 0.000 0.656 261 V HN 0.339 nan 8.190 nan 0.000 0.451 262 D N -0.334 119.747 120.400 -0.531 0.000 2.116 262 D HA -0.232 4.409 4.640 0.002 0.000 0.193 262 D C 2.002 178.106 176.300 -0.327 0.000 0.998 262 D CA 1.580 55.268 54.000 -0.519 0.000 0.836 262 D CB -0.296 40.380 40.800 -0.207 0.000 0.951 262 D HN 0.303 nan 8.370 nan 0.000 0.449 263 M N 0.777 120.253 119.600 -0.206 0.000 2.086 263 M HA -0.042 4.439 4.480 0.002 0.000 0.261 263 M C 1.945 178.175 176.300 -0.117 0.000 1.067 263 M CA 1.377 56.608 55.300 -0.113 0.000 1.116 263 M CB -0.533 32.026 32.600 -0.069 0.000 1.348 263 M HN 0.007 nan 8.290 nan 0.000 0.407 264 A N -0.199 122.529 122.820 -0.154 0.000 1.933 264 A HA -0.145 4.176 4.320 0.002 0.000 0.218 264 A C 2.010 179.539 177.584 -0.092 0.000 1.175 264 A CA 1.966 53.940 52.037 -0.107 0.000 0.628 264 A CB -0.735 18.199 19.000 -0.111 0.000 0.814 264 A HN 0.680 nan 8.150 nan 0.000 0.444 265 N N -0.486 118.105 118.700 -0.181 0.000 2.420 265 N HA 0.059 4.800 4.740 0.002 0.000 0.185 265 N C 2.010 177.502 175.510 -0.030 0.000 1.033 265 N CA 1.021 54.016 53.050 -0.092 0.000 0.879 265 N CB -0.280 38.156 38.487 -0.086 0.000 1.071 265 N HN 0.385 nan 8.380 nan 0.000 0.437 266 A N 1.535 124.319 122.820 -0.060 0.000 2.019 266 A HA 0.075 4.396 4.320 0.002 0.000 0.219 266 A C 2.303 179.868 177.584 -0.033 0.000 1.164 266 A CA 1.560 53.611 52.037 0.024 0.000 0.644 266 A CB -0.557 18.474 19.000 0.052 0.000 0.805 266 A HN 0.328 nan 8.150 nan 0.000 0.449 267 A N -0.081 122.725 122.820 -0.022 0.000 1.978 267 A HA -0.055 4.266 4.320 0.002 0.000 0.220 267 A C 1.973 179.517 177.584 -0.067 0.000 1.170 267 A CA 1.468 53.522 52.037 0.029 0.000 0.636 267 A CB -0.542 18.536 19.000 0.130 0.000 0.810 267 A HN 0.504 nan 8.150 nan 0.000 0.448 268 L N -0.998 120.143 121.223 -0.137 0.000 2.478 268 L HA -0.010 4.331 4.340 0.002 0.000 0.223 268 L C 2.726 179.247 176.870 -0.582 0.000 1.140 268 L CA 0.468 55.068 54.840 -0.399 0.000 0.842 268 L CB -0.385 41.534 42.059 -0.233 0.000 0.953 268 L HN 0.393 nan 8.230 nan 0.000 0.452 269 A N 0.629 123.239 122.820 -0.350 0.000 2.125 269 A HA -0.073 4.248 4.320 0.002 0.000 0.219 269 A C 2.383 179.746 177.584 -0.368 0.000 1.156 269 A CA 1.427 53.273 52.037 -0.319 0.000 0.671 269 A CB -0.852 18.048 19.000 -0.167 0.000 0.794 269 A HN 0.430 nan 8.150 nan 0.000 0.459 270 G N -0.270 108.277 108.800 -0.423 0.000 2.402 270 G HA2 0.031 3.992 3.960 0.002 0.000 0.216 270 G HA3 0.031 3.992 3.960 0.002 0.000 0.216 270 G C 1.510 176.078 174.900 -0.554 0.000 1.162 270 G CA 1.132 45.978 45.100 -0.423 0.000 0.777 270 G HN 0.635 nan 8.290 nan 0.000 0.539 271 G N 0.448 108.673 108.800 -0.960 0.000 2.418 271 G HA2 -0.140 3.821 3.960 0.002 0.000 0.217 271 G HA3 -0.140 3.821 3.960 0.002 0.000 0.217 271 G C 1.790 176.322 174.900 -0.613 0.000 1.158 271 G CA 1.265 45.553 45.100 -1.354 0.000 0.771 271 G HN 0.317 nan 8.290 nan 0.000 0.545 272 V N 1.574 121.137 119.914 -0.584 0.000 2.261 272 V HA -0.134 3.987 4.120 0.002 0.000 0.246 272 V C 3.327 179.338 176.094 -0.139 0.000 1.047 272 V CA 2.123 64.223 62.300 -0.334 0.000 1.015 272 V CB -0.948 30.644 31.823 -0.384 0.000 0.642 272 V HN 0.464 nan 8.190 nan 0.000 0.446 273 A N -0.558 122.164 122.820 -0.163 0.000 1.969 273 A HA -0.149 4.172 4.320 0.002 0.000 0.218 273 A C 2.080 179.635 177.584 -0.048 0.000 1.169 273 A CA 1.734 53.724 52.037 -0.079 0.000 0.635 273 A CB -0.514 18.426 19.000 -0.100 0.000 0.810 273 A HN 0.461 nan 8.150 nan 0.000 0.445 274 I N 0.110 120.632 120.570 -0.080 0.000 3.111 274 I HA 0.051 4.222 4.170 0.002 0.000 0.272 274 I C 2.139 178.272 176.117 0.027 0.000 1.268 274 I CA 0.597 61.873 61.300 -0.041 0.000 1.467 274 I CB -0.531 37.420 38.000 -0.082 0.000 1.087 274 I HN 0.216 nan 8.210 nan 0.000 0.467 275 G N -0.279 108.573 108.800 0.085 0.000 2.529 275 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 275 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 275 G C 1.731 176.685 174.900 0.089 0.000 1.177 275 G CA 1.134 46.330 45.100 0.160 0.000 0.773 275 G HN 0.445 nan 8.290 nan 0.000 0.573 276 S N -0.422 115.310 115.700 0.053 0.000 2.382 276 S HA -0.082 4.389 4.470 0.002 0.000 0.228 276 S C 2.163 176.748 174.600 -0.025 0.000 1.027 276 S CA 1.560 59.755 58.200 -0.008 0.000 0.991 276 S CB -0.101 63.068 63.200 -0.053 0.000 0.823 276 S HN 0.698 nan 8.310 nan 0.000 0.469 277 V N -0.434 119.474 119.914 -0.011 0.000 3.276 277 V HA 0.191 4.312 4.120 0.002 0.000 0.319 277 V C 1.735 177.827 176.094 -0.002 0.000 1.427 277 V CA 0.017 62.308 62.300 -0.014 0.000 1.102 277 V CB -1.166 30.647 31.823 -0.017 0.000 1.020 277 V HN 0.665 nan 8.190 nan 0.000 0.456 278 C N 1.215 120.521 119.300 0.009 0.000 2.403 278 C HA -0.140 4.321 4.460 0.002 0.000 0.279 278 C C 2.320 177.313 174.990 0.006 0.000 1.269 278 C CA 1.696 60.722 59.018 0.013 0.000 1.774 278 C CB -2.296 25.465 27.740 0.036 0.000 1.993 278 C HN 0.889 nan 8.230 nan 0.000 0.496 279 N N 1.518 120.220 118.700 0.003 0.000 2.336 279 N HA 0.147 4.888 4.740 0.002 0.000 0.189 279 N C 1.325 176.835 175.510 -0.001 0.000 1.113 279 N CA 0.776 53.826 53.050 -0.000 0.000 0.858 279 N CB -0.254 38.234 38.487 0.001 0.000 0.970 279 N HN 0.790 nan 8.380 nan 0.000 0.471 280 I N -4.518 116.051 120.570 -0.001 0.000 4.592 280 I HA 0.359 4.530 4.170 0.002 0.000 0.329 280 I C 0.182 176.299 176.117 -0.001 0.000 1.309 280 I CA -0.572 60.727 61.300 -0.002 0.000 1.243 280 I CB 0.222 38.219 38.000 -0.005 0.000 1.241 280 I HN -0.106 nan 8.210 nan 0.000 0.434 281 V N 2.538 122.452 119.914 0.000 0.000 3.083 281 V HA 0.677 4.798 4.120 0.002 0.000 0.306 281 V C 1.030 177.128 176.094 0.007 0.000 1.077 281 V CA 0.062 62.364 62.300 0.003 0.000 1.073 281 V CB 1.430 33.256 31.823 0.004 0.000 1.081 281 V HN 0.350 nan 8.190 nan 0.000 0.474 282 G N 3.498 112.304 108.800 0.010 0.000 2.562 282 G HA2 0.379 4.340 3.960 0.002 0.000 0.275 282 G HA3 0.379 4.340 3.960 0.002 0.000 0.275 282 G C -1.701 173.211 174.900 0.019 0.000 1.196 282 G CA -0.443 44.663 45.100 0.011 0.000 0.908 282 G HN 0.621 nan 8.290 nan 0.000 0.524 283 P HA -0.100 nan 4.420 nan 0.000 0.217 283 P C 1.940 179.271 177.300 0.051 0.000 1.150 283 P CA 0.728 63.843 63.100 0.025 0.000 0.832 283 P CB 0.107 31.809 31.700 0.003 0.000 0.787 284 V N 0.601 120.538 119.914 0.038 0.000 2.358 284 V HA -0.117 4.004 4.120 0.002 0.000 0.246 284 V C 2.908 179.068 176.094 0.110 0.000 1.047 284 V CA 2.334 64.675 62.300 0.067 0.000 1.035 284 V CB -1.973 29.868 31.823 0.030 0.000 0.658 284 V HN 0.157 nan 8.190 nan 0.000 0.452 285 G N -0.134 108.705 108.800 0.064 0.000 2.440 285 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 285 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 285 G C 1.773 176.703 174.900 0.050 0.000 1.154 285 G CA 1.143 46.273 45.100 0.050 0.000 0.767 285 G HN 0.603 nan 8.290 nan 0.000 0.552 286 A N 0.364 123.217 122.820 0.056 0.000 1.877 286 A HA 0.044 4.365 4.320 0.002 0.000 0.216 286 A C 2.198 179.816 177.584 0.056 0.000 1.186 286 A CA 1.570 53.629 52.037 0.038 0.000 0.620 286 A CB -0.602 18.419 19.000 0.034 0.000 0.822 286 A HN 0.412 nan 8.150 nan 0.000 0.443 287 F N 0.577 120.506 119.950 -0.035 0.000 2.126 287 F HA -0.184 4.344 4.527 0.002 0.000 0.299 287 F C 2.235 178.018 175.800 -0.028 0.000 1.096 287 F CA 2.028 60.009 58.000 -0.031 0.000 1.255 287 F CB -0.061 38.929 39.000 -0.017 0.000 0.997 287 F HN 0.048 nan 8.300 nan 0.000 0.479 288 V N 0.731 120.673 119.914 0.046 0.000 2.358 288 V HA -0.309 3.812 4.120 0.002 0.000 0.246 288 V C 2.324 178.358 176.094 -0.100 0.000 1.047 288 V CA 2.016 64.290 62.300 -0.043 0.000 1.035 288 V CB -0.597 31.249 31.823 0.039 0.000 0.658 288 V HN 0.366 nan 8.190 nan 0.000 0.452 289 I N 0.827 121.356 120.570 -0.068 0.000 2.208 289 I HA -0.205 3.966 4.170 0.002 0.000 0.245 289 I C 2.576 178.613 176.117 -0.134 0.000 1.097 289 I CA 1.732 62.986 61.300 -0.077 0.000 1.363 289 I CB -0.896 37.074 38.000 -0.051 0.000 1.051 289 I HN 0.413 nan 8.210 nan 0.000 0.413 290 G N 1.059 109.744 108.800 -0.191 0.000 2.459 290 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 290 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 290 G C 1.684 176.425 174.900 -0.264 0.000 1.183 290 G CA 0.589 45.535 45.100 -0.256 0.000 0.776 290 G HN 0.267 nan 8.290 nan 0.000 0.552 291 L N -0.082 120.935 121.223 -0.343 0.000 2.013 291 L HA -0.123 4.218 4.340 0.002 0.000 0.212 291 L C 2.967 179.753 176.870 -0.141 0.000 1.073 291 L CA 0.886 55.566 54.840 -0.267 0.000 0.753 291 L CB -0.444 41.443 42.059 -0.286 0.000 0.890 291 L HN 0.202 nan 8.230 nan 0.000 0.432 292 L N -0.828 120.325 121.223 -0.117 0.000 2.056 292 L HA -0.113 4.228 4.340 0.002 0.000 0.207 292 L C 2.698 179.531 176.870 -0.063 0.000 1.078 292 L CA 1.309 56.108 54.840 -0.069 0.000 0.749 292 L CB -1.152 40.874 42.059 -0.054 0.000 0.901 292 L HN 0.310 nan 8.230 nan 0.000 0.433 293 G N -0.190 108.555 108.800 -0.091 0.000 2.421 293 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 293 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 293 G C 1.608 176.460 174.900 -0.079 0.000 1.171 293 G CA 0.760 45.803 45.100 -0.095 0.000 0.775 293 G HN 0.475 nan 8.290 nan 0.000 0.543 294 G N 1.120 109.867 108.800 -0.088 0.000 2.418 294 G HA2 0.029 3.990 3.960 0.002 0.000 0.217 294 G HA3 0.029 3.990 3.960 0.002 0.000 0.217 294 G C 2.073 176.980 174.900 0.012 0.000 1.158 294 G CA 1.637 46.711 45.100 -0.045 0.000 0.771 294 G HN 0.660 nan 8.290 nan 0.000 0.545 295 A N 1.508 124.333 122.820 0.008 0.000 1.865 295 A HA -0.078 4.243 4.320 0.002 0.000 0.217 295 A C 2.469 180.105 177.584 0.087 0.000 1.191 295 A CA 1.869 53.940 52.037 0.057 0.000 0.623 295 A CB -0.563 18.456 19.000 0.031 0.000 0.826 295 A HN 0.778 nan 8.150 nan 0.000 0.444 296 I N -3.123 117.470 120.570 0.039 0.000 2.394 296 I HA -0.115 4.056 4.170 0.002 0.000 0.251 296 I C 2.326 178.465 176.117 0.036 0.000 1.136 296 I CA 1.863 63.181 61.300 0.030 0.000 1.425 296 I CB -0.522 37.472 38.000 -0.009 0.000 1.079 296 I HN 0.226 nan 8.210 nan 0.000 0.425 297 S N 1.237 116.962 115.700 0.041 0.000 2.356 297 S HA -0.099 4.372 4.470 0.002 0.000 0.223 297 S C 2.032 176.771 174.600 0.230 0.000 1.032 297 S CA 1.643 59.892 58.200 0.082 0.000 1.005 297 S CB -0.417 62.836 63.200 0.088 0.000 0.867 297 S HN 0.385 nan 8.310 nan 0.000 0.449 298 V N 1.475 121.527 119.914 0.229 0.000 2.343 298 V HA -0.113 4.008 4.120 0.002 0.000 0.247 298 V C 2.440 178.691 176.094 0.263 0.000 1.051 298 V CA 1.682 64.153 62.300 0.285 0.000 1.036 298 V CB -0.707 31.269 31.823 0.254 0.000 0.654 298 V HN 0.402 nan 8.190 nan 0.000 0.451 299 V N 1.011 121.070 119.914 0.242 0.000 2.392 299 V HA -0.216 3.905 4.120 0.002 0.000 0.249 299 V C 2.621 178.805 176.094 0.150 0.000 1.059 299 V CA 2.198 64.631 62.300 0.222 0.000 1.051 299 V CB -1.459 30.465 31.823 0.170 0.000 0.658 299 V HN 0.616 nan 8.190 nan 0.000 0.455 300 G N -0.663 108.177 108.800 0.068 0.000 2.459 300 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 300 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 300 G C 1.470 176.325 174.900 -0.076 0.000 1.183 300 G CA 1.017 46.091 45.100 -0.042 0.000 0.776 300 G HN 0.446 nan 8.290 nan 0.000 0.552 301 F N 0.363 120.312 119.950 -0.002 0.000 2.134 301 F HA -0.040 4.488 4.527 0.002 0.000 0.299 301 F C 2.859 178.606 175.800 -0.089 0.000 1.097 301 F CA 0.971 58.956 58.000 -0.025 0.000 1.264 301 F CB -0.345 38.645 39.000 -0.017 0.000 1.001 301 F HN -0.007 nan 8.300 nan 0.000 0.479 302 V N -1.712 118.185 119.914 -0.028 0.000 2.446 302 V HA -0.180 3.941 4.120 0.002 0.000 0.244 302 V C 1.609 177.323 176.094 -0.633 0.000 1.039 302 V CA 1.640 63.672 62.300 -0.447 0.000 1.045 302 V CB -0.444 30.826 31.823 -0.921 0.000 0.681 302 V HN 0.180 nan 8.190 nan 0.000 0.459 303 F N -1.394 118.493 119.950 -0.105 0.000 2.549 303 F HA 0.340 4.868 4.527 0.001 0.000 0.275 303 F C 1.885 177.651 175.800 -0.056 0.000 0.990 303 F CA 0.226 58.160 58.000 -0.111 0.000 1.274 303 F CB -0.264 38.628 39.000 -0.180 0.000 1.064 303 F HN -0.071 nan 8.300 nan 0.000 0.715 304 I N 0.067 120.719 120.570 0.137 0.000 2.277 304 I HA -0.222 3.949 4.170 0.002 0.000 0.243 304 I C 2.530 178.683 176.117 0.060 0.000 1.094 304 I CA 1.257 62.614 61.300 0.095 0.000 1.393 304 I CB -0.507 37.553 38.000 0.101 0.000 1.078 304 I HN 0.187 nan 8.210 nan 0.000 0.417 305 Q N 1.321 121.135 119.800 0.024 0.000 2.045 305 Q HA -0.206 4.135 4.340 0.002 0.000 0.206 305 Q C -0.554 175.457 176.000 0.018 0.000 0.991 305 Q CA 2.279 58.085 55.803 0.004 0.000 0.851 305 Q CB -0.830 27.881 28.738 -0.045 0.000 0.911 305 Q HN 0.291 nan 8.270 nan 0.000 0.418 306 P HA -0.177 nan 4.420 nan 0.000 0.216 306 P C 1.246 178.563 177.300 0.027 0.000 1.150 306 P CA 1.351 64.465 63.100 0.024 0.000 0.837 306 P CB -0.186 31.522 31.700 0.014 0.000 0.786 307 M N -1.220 118.402 119.600 0.036 0.000 2.132 307 M HA -0.130 4.351 4.480 0.002 0.000 0.263 307 M C 1.833 178.146 176.300 0.021 0.000 1.065 307 M CA 1.760 57.081 55.300 0.034 0.000 1.122 307 M CB -0.558 32.070 32.600 0.045 0.000 1.365 307 M HN -0.121 nan 8.290 nan 0.000 0.411 308 L N -0.279 120.953 121.223 0.015 0.000 2.083 308 L HA -0.205 4.136 4.340 0.002 0.000 0.209 308 L C 2.318 179.188 176.870 0.000 0.000 1.083 308 L CA 1.256 56.094 54.840 -0.003 0.000 0.752 308 L CB -0.601 41.441 42.059 -0.029 0.000 0.899 308 L HN 0.370 nan 8.230 nan 0.000 0.433 309 E N -0.222 119.984 120.200 0.010 0.000 2.028 309 E HA -0.188 4.163 4.350 0.002 0.000 0.191 309 E C 2.327 178.936 176.600 0.015 0.000 0.988 309 E CA 1.747 58.157 56.400 0.016 0.000 0.799 309 E CB 0.011 29.726 29.700 0.025 0.000 0.755 309 E HN 0.525 nan 8.360 nan 0.000 0.447 310 S N 0.333 116.043 115.700 0.016 0.000 2.425 310 S HA -0.006 4.465 4.470 0.002 0.000 0.225 310 S C 1.801 176.408 174.600 0.011 0.000 1.024 310 S CA 0.672 58.881 58.200 0.015 0.000 0.951 310 S CB 0.090 63.300 63.200 0.017 0.000 0.796 310 S HN -0.045 nan 8.310 nan 0.000 0.498 311 K N 1.440 121.846 120.400 0.010 0.000 2.244 311 K HA 0.485 4.806 4.320 0.002 0.000 0.200 311 K C 1.769 178.371 176.600 0.003 0.000 1.052 311 K CA 0.870 57.161 56.287 0.007 0.000 0.980 311 K CB -0.177 32.328 32.500 0.008 0.000 0.838 311 K HN 0.407 nan 8.250 nan 0.000 0.481 312 A N 0.165 122.985 122.820 0.000 0.000 2.390 312 A HA 0.154 4.475 4.320 0.002 0.000 0.232 312 A C -0.328 177.252 177.584 -0.006 0.000 1.233 312 A CA -0.136 51.898 52.037 -0.005 0.000 0.907 312 A CB 0.101 19.094 19.000 -0.012 0.000 0.967 312 A HN 0.081 nan 8.150 nan 0.000 0.512 313 K N 0.609 121.009 120.400 -0.000 0.000 3.012 313 K HA -0.139 4.182 4.320 0.002 0.000 0.259 313 K C -0.592 176.009 176.600 0.001 0.000 0.989 313 K CA 1.310 57.599 56.287 0.003 0.000 0.728 313 K CB -2.878 29.623 32.500 0.001 0.000 1.260 313 K HN 0.490 nan 8.250 nan 0.000 0.480 314 T N 1.692 116.245 114.554 -0.003 0.000 2.756 314 T HA 0.514 4.865 4.350 0.002 0.000 0.290 314 T C 0.517 175.219 174.700 0.004 0.000 0.985 314 T CA -0.714 61.380 62.100 -0.009 0.000 0.955 314 T CB 1.204 70.052 68.868 -0.033 0.000 0.930 314 T HN 0.017 nan 8.240 nan 0.000 0.451 315 I N 3.232 123.814 120.570 0.021 0.000 2.392 315 I HA 0.447 4.618 4.170 0.002 0.000 0.295 315 I C 0.003 176.156 176.117 0.060 0.000 0.985 315 I CA -0.734 60.597 61.300 0.051 0.000 1.221 315 I CB 1.594 39.643 38.000 0.083 0.000 1.366 315 I HN 0.590 nan 8.210 nan 0.000 0.467 316 D N 3.881 124.327 120.400 0.076 0.000 2.330 316 D HA 0.230 4.871 4.640 0.002 0.000 0.249 316 D C 0.776 177.161 176.300 0.143 0.000 1.306 316 D CA -0.263 53.791 54.000 0.089 0.000 0.956 316 D CB 1.124 41.950 40.800 0.042 0.000 1.261 316 D HN 0.478 nan 8.370 nan 0.000 0.544 317 T N 1.096 115.766 114.554 0.194 0.000 2.635 317 T HA -0.153 4.198 4.350 0.002 0.000 0.267 317 T C 1.608 176.523 174.700 0.359 0.000 1.040 317 T CA 1.289 63.539 62.100 0.251 0.000 1.156 317 T CB -0.081 68.954 68.868 0.279 0.000 0.863 317 T HN 0.568 nan 8.240 nan 0.000 0.430 318 C N 1.080 120.586 119.300 0.344 0.000 2.754 318 C HA 0.562 5.023 4.460 0.002 0.000 0.276 318 C C 1.843 177.005 174.990 0.286 0.000 1.264 318 C CA -0.799 58.433 59.018 0.355 0.000 1.700 318 C CB -1.278 26.689 27.740 0.378 0.000 1.885 318 C HN 0.853 nan 8.230 nan 0.000 0.607 319 G N 1.841 110.749 108.800 0.180 0.000 2.323 319 G HA2 -0.251 3.710 3.960 0.002 0.000 0.292 319 G HA3 -0.251 3.710 3.960 0.002 0.000 0.292 319 G C 0.709 175.569 174.900 -0.067 0.000 1.040 319 G CA 0.755 45.804 45.100 -0.085 0.000 0.942 319 G HN 1.015 nan 8.290 nan 0.000 0.506 320 V N -3.192 116.793 119.914 0.118 0.000 2.759 320 V HA -0.125 3.996 4.120 0.002 0.000 0.256 320 V C 2.081 178.245 176.094 0.117 0.000 1.080 320 V CA 2.438 64.881 62.300 0.238 0.000 1.101 320 V CB -0.509 31.496 31.823 0.303 0.000 0.698 320 V HN 0.666 nan 8.190 nan 0.000 0.477 321 H N 1.532 120.537 119.070 -0.107 0.000 2.387 321 H HA -0.127 4.430 4.556 0.002 0.000 0.299 321 H C 2.015 177.238 175.328 -0.175 0.000 1.090 321 H CA 1.971 57.901 56.048 -0.197 0.000 1.332 321 H CB 0.197 29.839 29.762 -0.200 0.000 1.386 321 H HN 0.512 nan 8.280 nan 0.000 0.516 322 N N 0.655 119.156 118.700 -0.331 0.000 2.300 322 N HA -0.104 4.637 4.740 0.002 0.000 0.179 322 N C 2.085 177.453 175.510 -0.238 0.000 1.016 322 N CA 0.530 53.319 53.050 -0.435 0.000 0.876 322 N CB -0.140 37.770 38.487 -0.962 0.000 0.979 322 N HN 0.322 nan 8.380 nan 0.000 0.432 323 L N 0.464 121.593 121.223 -0.156 0.000 2.189 323 L HA 0.103 4.444 4.340 0.002 0.000 0.199 323 L C 1.858 178.582 176.870 -0.243 0.000 1.074 323 L CA 1.679 56.421 54.840 -0.163 0.000 0.783 323 L CB -0.576 41.380 42.059 -0.172 0.000 0.955 323 L HN 0.122 nan 8.230 nan 0.000 0.460 324 H N -1.377 117.743 119.070 0.085 0.000 2.516 324 H HA 0.296 4.853 4.556 0.002 0.000 0.284 324 H C 1.827 177.232 175.328 0.128 0.000 0.999 324 H CA 0.781 56.937 56.048 0.179 0.000 1.303 324 H CB -0.022 29.930 29.762 0.317 0.000 1.452 324 H HN 0.449 nan 8.280 nan 0.000 0.530 325 G N 1.375 110.223 108.800 0.081 0.000 2.547 325 G HA2 -0.110 3.851 3.960 0.002 0.000 0.214 325 G HA3 -0.110 3.851 3.960 0.002 0.000 0.214 325 G C 1.766 176.703 174.900 0.062 0.000 1.254 325 G CA 0.248 45.330 45.100 -0.031 0.000 0.817 325 G HN 0.142 nan 8.290 nan 0.000 0.551 326 L N 1.103 122.226 121.223 -0.168 0.000 2.027 326 L HA -0.018 4.323 4.340 0.002 0.000 0.206 326 L C -0.050 176.826 176.870 0.010 0.000 1.074 326 L CA 1.029 55.821 54.840 -0.079 0.000 0.745 326 L CB -1.132 40.802 42.059 -0.208 0.000 0.898 326 L HN 0.209 nan 8.230 nan 0.000 0.433 327 P HA -0.102 nan 4.420 nan 0.000 0.220 327 P C 1.571 178.905 177.300 0.056 0.000 1.148 327 P CA 1.491 64.585 63.100 -0.010 0.000 0.803 327 P CB -0.146 31.506 31.700 -0.080 0.000 0.782 328 G N 0.062 108.939 108.800 0.129 0.000 2.421 328 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 328 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 328 G C 1.477 176.524 174.900 0.246 0.000 1.171 328 G CA 0.499 45.737 45.100 0.231 0.000 0.775 328 G HN 0.216 nan 8.290 nan 0.000 0.543 329 L N -0.269 121.121 121.223 0.279 0.000 2.046 329 L HA -0.058 4.283 4.340 0.002 0.000 0.208 329 L C 2.724 179.823 176.870 0.383 0.000 1.077 329 L CA 0.643 55.700 54.840 0.362 0.000 0.747 329 L CB -0.482 41.803 42.059 0.377 0.000 0.896 329 L HN 0.240 nan 8.230 nan 0.000 0.432 330 L N 0.356 121.708 121.223 0.215 0.000 2.013 330 L HA -0.141 4.200 4.340 0.002 0.000 0.212 330 L C 2.356 179.316 176.870 0.151 0.000 1.073 330 L CA 2.259 57.190 54.840 0.152 0.000 0.753 330 L CB -1.104 40.986 42.059 0.053 0.000 0.890 330 L HN 0.157 nan 8.230 nan 0.000 0.432 331 G N -1.149 107.720 108.800 0.115 0.000 2.459 331 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 331 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 331 G C 1.522 176.457 174.900 0.058 0.000 1.183 331 G CA 0.650 45.796 45.100 0.077 0.000 0.776 331 G HN 0.616 nan 8.290 nan 0.000 0.552 332 G N 0.122 108.964 108.800 0.070 0.000 2.422 332 G HA2 -0.131 3.830 3.960 0.002 0.000 0.218 332 G HA3 -0.131 3.830 3.960 0.002 0.000 0.218 332 G C 1.632 176.446 174.900 -0.144 0.000 1.146 332 G CA 0.695 45.753 45.100 -0.069 0.000 0.769 332 G HN 0.380 nan 8.290 nan 0.000 0.547 333 F N 1.777 121.728 119.950 0.002 0.000 2.259 333 F HA -0.026 4.502 4.527 0.002 0.000 0.298 333 F C 3.107 178.896 175.800 -0.018 0.000 1.088 333 F CA 1.274 59.272 58.000 -0.003 0.000 1.358 333 F CB -0.018 38.989 39.000 0.012 0.000 1.040 333 F HN 0.249 nan 8.300 nan 0.000 0.505 334 S N 0.394 116.180 115.700 0.143 0.000 2.399 334 S HA -0.206 4.264 4.470 0.002 0.000 0.231 334 S C 2.244 176.854 174.600 0.016 0.000 1.022 334 S CA 0.869 59.109 58.200 0.067 0.000 0.983 334 S CB -0.832 62.392 63.200 0.041 0.000 0.803 334 S HN 0.249 nan 8.310 nan 0.000 0.480 335 A N 1.934 124.737 122.820 -0.028 0.000 1.940 335 A HA 0.055 4.376 4.320 0.002 0.000 0.219 335 A C 2.188 179.737 177.584 -0.060 0.000 1.176 335 A CA 1.521 53.514 52.037 -0.073 0.000 0.631 335 A CB -0.840 18.064 19.000 -0.160 0.000 0.814 335 A HN 0.637 nan 8.150 nan 0.000 0.446 336 I N -0.433 120.110 120.570 -0.044 0.000 2.315 336 I HA -0.233 3.938 4.170 0.002 0.000 0.248 336 I C 2.141 178.263 176.117 0.009 0.000 1.117 336 I CA 0.990 62.279 61.300 -0.019 0.000 1.404 336 I CB -0.292 37.712 38.000 0.007 0.000 1.071 336 I HN 0.270 nan 8.210 nan 0.000 0.419 337 L N -0.028 121.210 121.223 0.025 0.000 2.217 337 L HA -0.102 4.239 4.340 0.002 0.000 0.211 337 L C 2.255 179.130 176.870 0.009 0.000 1.107 337 L CA 1.182 56.036 54.840 0.024 0.000 0.783 337 L CB -0.238 41.840 42.059 0.032 0.000 0.919 337 L HN 0.227 nan 8.230 nan 0.000 0.442 338 I N -1.521 119.049 120.570 0.000 0.000 3.081 338 I HA -0.009 4.162 4.170 0.002 0.000 0.274 338 I C 0.298 176.409 176.117 -0.011 0.000 1.178 338 I CA 0.211 61.508 61.300 -0.005 0.000 1.460 338 I CB 0.764 38.759 38.000 -0.008 0.000 1.137 338 I HN -0.148 nan 8.210 nan 0.000 0.443 339 V N 4.085 123.987 119.914 -0.019 0.000 2.293 339 V HA 0.290 4.411 4.120 0.002 0.000 0.275 339 V C -2.283 173.801 176.094 -0.016 0.000 1.021 339 V CA -1.712 60.575 62.300 -0.022 0.000 0.815 339 V CB 0.537 32.338 31.823 -0.037 0.000 1.025 339 V HN 0.029 nan 8.190 nan 0.000 0.448 340 P HA 0.230 nan 4.420 nan 0.000 0.267 340 P C 0.955 178.252 177.300 -0.004 0.000 1.205 340 P CA 1.075 64.173 63.100 -0.003 0.000 0.765 340 P CB 1.168 32.868 31.700 -0.000 0.000 0.828 341 G N 3.223 112.022 108.800 -0.002 0.000 2.194 341 G HA2 -0.286 3.675 3.960 0.002 0.000 0.236 341 G HA3 -0.286 3.675 3.960 0.002 0.000 0.236 341 G C 0.577 175.475 174.900 -0.002 0.000 0.987 341 G CA 0.235 45.334 45.100 -0.000 0.000 0.635 341 G HN 0.637 nan 8.290 nan 0.000 0.520 342 I N -1.102 119.461 120.570 -0.011 0.000 3.684 342 I HA 0.672 4.843 4.170 0.002 0.000 0.304 342 I C 2.305 178.413 176.117 -0.015 0.000 1.278 342 I CA 0.936 62.226 61.300 -0.016 0.000 1.272 342 I CB -0.159 37.816 38.000 -0.042 0.000 1.029 342 I HN 0.192 nan 8.210 nan 0.000 0.458 343 A N 1.832 124.647 122.820 -0.008 0.000 1.903 343 A HA -0.174 4.147 4.320 0.002 0.000 0.219 343 A C 2.358 179.943 177.584 0.002 0.000 1.191 343 A CA 2.655 54.689 52.037 -0.004 0.000 0.638 343 A CB -1.144 17.865 19.000 0.015 0.000 0.823 343 A HN 0.373 nan 8.150 nan 0.000 0.451 344 V N -0.470 119.450 119.914 0.011 0.000 2.270 344 V HA -0.207 3.914 4.120 0.002 0.000 0.245 344 V C 3.063 179.172 176.094 0.025 0.000 1.043 344 V CA 2.022 64.331 62.300 0.015 0.000 1.014 344 V CB -1.308 30.522 31.823 0.011 0.000 0.645 344 V HN 0.647 nan 8.190 nan 0.000 0.447 345 A N -0.681 122.163 122.820 0.038 0.000 1.902 345 A HA -0.285 4.036 4.320 0.002 0.000 0.217 345 A C 2.172 179.864 177.584 0.180 0.000 1.181 345 A CA 2.170 54.255 52.037 0.081 0.000 0.623 345 A CB -0.521 18.533 19.000 0.089 0.000 0.818 345 A HN 0.542 nan 8.150 nan 0.000 0.443 346 Q N -0.826 119.049 119.800 0.124 0.000 2.016 346 Q HA -0.102 4.239 4.340 0.002 0.000 0.200 346 Q C 1.831 177.878 176.000 0.079 0.000 0.978 346 Q CA 1.433 57.297 55.803 0.101 0.000 0.833 346 Q CB -0.389 28.263 28.738 -0.143 0.000 0.895 346 Q HN 0.428 nan 8.270 nan 0.000 0.427 347 L N -0.096 121.112 121.223 -0.024 0.000 2.042 347 L HA -0.168 4.173 4.340 0.002 0.000 0.210 347 L C 2.256 179.131 176.870 0.007 0.000 1.076 347 L CA 2.139 56.951 54.840 -0.047 0.000 0.749 347 L CB -1.274 40.779 42.059 -0.011 0.000 0.893 347 L HN 0.293 nan 8.230 nan 0.000 0.432 348 T N -1.065 113.502 114.554 0.022 0.000 2.746 348 T HA -0.126 4.225 4.350 0.002 0.000 0.267 348 T C 1.814 176.495 174.700 -0.032 0.000 1.039 348 T CA 1.267 63.365 62.100 -0.004 0.000 1.142 348 T CB -0.725 68.134 68.868 -0.016 0.000 0.866 348 T HN 0.510 nan 8.240 nan 0.000 0.444 349 G N 1.197 109.986 108.800 -0.019 0.000 2.418 349 G HA2 -0.127 3.834 3.960 0.002 0.000 0.217 349 G HA3 -0.127 3.834 3.960 0.002 0.000 0.217 349 G C 1.541 176.396 174.900 -0.075 0.000 1.158 349 G CA 0.465 45.422 45.100 -0.239 0.000 0.771 349 G HN 0.483 nan 8.290 nan 0.000 0.545 350 I N 1.258 121.903 120.570 0.125 0.000 2.179 350 I HA -0.090 4.081 4.170 0.002 0.000 0.242 350 I C 3.098 179.243 176.117 0.047 0.000 1.088 350 I CA 1.029 62.388 61.300 0.099 0.000 1.357 350 I CB -0.473 37.524 38.000 -0.005 0.000 1.051 350 I HN 0.242 nan 8.210 nan 0.000 0.409 351 G N 1.236 110.048 108.800 0.020 0.000 2.446 351 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 351 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 351 G C 1.690 176.592 174.900 0.004 0.000 1.168 351 G CA 0.829 45.935 45.100 0.011 0.000 0.771 351 G HN 0.326 nan 8.290 nan 0.000 0.551 352 I N 0.740 121.298 120.570 -0.021 0.000 2.179 352 I HA -0.176 3.995 4.170 0.002 0.000 0.242 352 I C 3.023 179.157 176.117 0.028 0.000 1.088 352 I CA 1.533 62.816 61.300 -0.027 0.000 1.357 352 I CB -0.585 37.360 38.000 -0.092 0.000 1.051 352 I HN 0.107 nan 8.210 nan 0.000 0.409 353 T N 1.432 116.013 114.554 0.044 0.000 2.684 353 T HA -0.158 4.193 4.350 0.002 0.000 0.267 353 T C 1.959 176.800 174.700 0.236 0.000 1.036 353 T CA 1.382 63.587 62.100 0.176 0.000 1.148 353 T CB -0.394 68.589 68.868 0.191 0.000 0.863 353 T HN 0.236 nan 8.240 nan 0.000 0.436 354 L N 0.648 121.943 121.223 0.121 0.000 2.046 354 L HA -0.104 4.237 4.340 0.002 0.000 0.208 354 L C 3.069 179.961 176.870 0.036 0.000 1.077 354 L CA 1.226 56.087 54.840 0.035 0.000 0.747 354 L CB -0.733 41.277 42.059 -0.082 0.000 0.896 354 L HN 0.257 nan 8.230 nan 0.000 0.432 355 A N 0.272 123.117 122.820 0.041 0.000 1.858 355 A HA -0.180 4.141 4.320 0.002 0.000 0.216 355 A C 2.243 179.870 177.584 0.072 0.000 1.190 355 A CA 1.516 53.574 52.037 0.035 0.000 0.617 355 A CB -0.770 18.244 19.000 0.022 0.000 0.827 355 A HN 0.350 nan 8.150 nan 0.000 0.443 356 L N -0.897 120.407 121.223 0.135 0.000 2.083 356 L HA -0.187 4.154 4.340 0.002 0.000 0.209 356 L C 3.111 180.147 176.870 0.276 0.000 1.083 356 L CA 0.967 55.937 54.840 0.217 0.000 0.752 356 L CB -0.607 41.619 42.059 0.279 0.000 0.899 356 L HN 0.471 nan 8.230 nan 0.000 0.433 357 A N 0.342 123.301 122.820 0.233 0.000 1.858 357 A HA -0.171 4.150 4.320 0.002 0.000 0.216 357 A C 2.237 179.793 177.584 -0.046 0.000 1.190 357 A CA 1.484 53.520 52.037 -0.002 0.000 0.617 357 A CB -0.704 18.253 19.000 -0.071 0.000 0.827 357 A HN 0.324 nan 8.150 nan 0.000 0.443 358 L N -0.699 120.516 121.223 -0.012 0.000 2.027 358 L HA -0.148 4.193 4.340 0.002 0.000 0.206 358 L C 2.539 179.342 176.870 -0.112 0.000 1.074 358 L CA 1.312 56.117 54.840 -0.059 0.000 0.745 358 L CB -0.499 41.547 42.059 -0.022 0.000 0.898 358 L HN 0.371 nan 8.230 nan 0.000 0.433 359 I N -0.297 120.239 120.570 -0.057 0.000 2.179 359 I HA -0.197 3.974 4.170 0.002 0.000 0.242 359 I C 2.638 178.699 176.117 -0.094 0.000 1.088 359 I CA 1.467 62.733 61.300 -0.056 0.000 1.357 359 I CB -0.903 37.092 38.000 -0.008 0.000 1.051 359 I HN 0.271 nan 8.210 nan 0.000 0.409 360 G N 0.486 109.257 108.800 -0.048 0.000 2.418 360 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 360 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 360 G C 1.722 176.316 174.900 -0.509 0.000 1.158 360 G CA 0.867 45.958 45.100 -0.015 0.000 0.771 360 G HN 0.503 nan 8.290 nan 0.000 0.545 361 G N 0.377 108.568 108.800 -1.013 0.000 2.421 361 G HA2 -0.140 3.821 3.960 0.002 0.000 0.216 361 G HA3 -0.140 3.821 3.960 0.002 0.000 0.216 361 G C 1.788 176.347 174.900 -0.569 0.000 1.171 361 G CA 1.205 45.496 45.100 -1.347 0.000 0.775 361 G HN 0.313 nan 8.290 nan 0.000 0.543 362 V N 1.166 120.876 119.914 -0.340 0.000 2.295 362 V HA -0.164 3.957 4.120 0.002 0.000 0.246 362 V C 2.807 178.795 176.094 -0.176 0.000 1.049 362 V CA 1.624 63.805 62.300 -0.199 0.000 1.024 362 V CB -0.397 31.346 31.823 -0.132 0.000 0.648 362 V HN 0.395 nan 8.190 nan 0.000 0.447 363 I N 0.419 120.880 120.570 -0.181 0.000 2.179 363 I HA -0.256 3.915 4.170 0.002 0.000 0.242 363 I C 2.707 178.690 176.117 -0.222 0.000 1.088 363 I CA 1.582 62.782 61.300 -0.167 0.000 1.357 363 I CB -0.683 37.236 38.000 -0.135 0.000 1.051 363 I HN 0.284 nan 8.210 nan 0.000 0.409 364 A N 1.011 123.694 122.820 -0.229 0.000 1.892 364 A HA -0.188 4.133 4.320 0.002 0.000 0.218 364 A C 2.449 180.000 177.584 -0.055 0.000 1.188 364 A CA 2.164 54.101 52.037 -0.167 0.000 0.631 364 A CB -1.583 17.512 19.000 0.158 0.000 0.822 364 A HN 0.486 nan 8.150 nan 0.000 0.447 365 G N -0.698 108.053 108.800 -0.082 0.000 2.418 365 G HA2 -0.011 3.950 3.960 0.002 0.000 0.217 365 G HA3 -0.011 3.950 3.960 0.002 0.000 0.217 365 G C 1.753 176.626 174.900 -0.045 0.000 1.158 365 G CA 1.541 46.614 45.100 -0.045 0.000 0.771 365 G HN 0.859 nan 8.290 nan 0.000 0.545 366 A N 0.385 123.159 122.820 -0.077 0.000 1.933 366 A HA 0.118 4.439 4.320 0.002 0.000 0.218 366 A C 2.445 179.998 177.584 -0.052 0.000 1.175 366 A CA 1.260 53.258 52.037 -0.064 0.000 0.628 366 A CB -0.353 18.601 19.000 -0.076 0.000 0.814 366 A HN 0.362 nan 8.150 nan 0.000 0.444 367 L N -0.728 120.440 121.223 -0.091 0.000 2.027 367 L HA -0.132 4.209 4.340 0.002 0.000 0.206 367 L C 2.464 179.383 176.870 0.083 0.000 1.074 367 L CA 1.171 55.973 54.840 -0.064 0.000 0.745 367 L CB -0.460 41.419 42.059 -0.300 0.000 0.898 367 L HN 0.353 nan 8.230 nan 0.000 0.433 368 I N -0.146 120.505 120.570 0.135 0.000 2.208 368 I HA -0.335 3.836 4.170 0.002 0.000 0.245 368 I C 2.641 178.794 176.117 0.059 0.000 1.097 368 I CA 1.330 62.720 61.300 0.150 0.000 1.363 368 I CB -0.311 37.760 38.000 0.118 0.000 1.051 368 I HN 0.236 nan 8.210 nan 0.000 0.413 369 K N 1.168 121.581 120.400 0.022 0.000 2.160 369 K HA -0.181 4.140 4.320 0.002 0.000 0.206 369 K C 2.052 178.664 176.600 0.021 0.000 1.047 369 K CA 1.264 57.552 56.287 0.001 0.000 0.930 369 K CB -0.095 32.396 32.500 -0.015 0.000 0.720 369 K HN 0.322 nan 8.250 nan 0.000 0.450 370 L N 0.330 121.576 121.223 0.039 0.000 2.265 370 L HA -0.121 4.220 4.340 0.002 0.000 0.215 370 L C 2.156 179.070 176.870 0.073 0.000 1.117 370 L CA 1.499 56.367 54.840 0.046 0.000 0.782 370 L CB -0.570 41.517 42.059 0.047 0.000 0.914 370 L HN 0.337 nan 8.230 nan 0.000 0.441 371 T N -3.079 111.544 114.554 0.114 0.000 3.144 371 T HA 0.474 4.825 4.350 0.002 0.000 0.249 371 T C 0.808 175.630 174.700 0.204 0.000 1.089 371 T CA 0.192 62.405 62.100 0.188 0.000 0.989 371 T CB 0.254 69.323 68.868 0.335 0.000 0.992 371 T HN 0.480 nan 8.240 nan 0.000 0.540 372 G N -0.299 108.560 108.800 0.098 0.000 2.434 372 G HA2 0.250 4.211 3.960 0.002 0.000 0.671 372 G HA3 0.250 4.211 3.960 0.002 0.000 0.671 372 G C -0.619 174.280 174.900 -0.002 0.000 1.280 372 G CA -0.378 44.759 45.100 0.062 0.000 0.975 372 G HN 0.633 nan 8.290 nan 0.000 0.510 373 T N -1.314 113.226 114.554 -0.023 0.000 2.804 373 T HA 0.811 5.162 4.350 0.002 0.000 0.290 373 T C 0.792 175.442 174.700 -0.083 0.000 1.099 373 T CA 0.961 63.018 62.100 -0.071 0.000 1.011 373 T CB 1.140 69.969 68.868 -0.065 0.000 1.291 373 T HN 1.957 nan 8.240 nan 0.000 0.523 374 T N 0.767 115.252 114.554 -0.115 0.000 2.899 374 T HA 0.393 4.744 4.350 0.002 0.000 0.295 374 T C 1.165 175.777 174.700 -0.146 0.000 1.033 374 T CA -0.473 61.554 62.100 -0.122 0.000 1.084 374 T CB 0.823 69.601 68.868 -0.150 0.000 0.979 374 T HN 0.629 nan 8.240 nan 0.000 0.532 375 K N 0.423 120.697 120.400 -0.211 0.000 2.062 375 K HA 0.004 4.325 4.320 0.002 0.000 0.205 375 K C 1.051 177.451 176.600 -0.334 0.000 1.051 375 K CA 1.013 57.099 56.287 -0.334 0.000 0.941 375 K CB 0.108 32.243 32.500 -0.607 0.000 0.719 375 K HN 0.730 nan 8.250 nan 0.000 0.440 376 Q N -0.327 119.284 119.800 -0.314 0.000 2.263 376 Q HA 0.356 4.697 4.340 0.002 0.000 0.262 376 Q C -1.808 174.149 176.000 -0.073 0.000 0.984 376 Q CA -0.496 55.241 55.803 -0.109 0.000 0.813 376 Q CB 2.002 30.779 28.738 0.065 0.000 1.299 376 Q HN 0.173 nan 8.270 nan 0.000 0.428 377 A N 2.824 125.529 122.820 -0.192 0.000 2.483 377 A HA 0.214 4.535 4.320 0.002 0.000 0.238 377 A C -0.504 176.827 177.584 -0.421 0.000 1.070 377 A CA 0.692 52.423 52.037 -0.511 0.000 0.770 377 A CB -0.467 18.021 19.000 -0.854 0.000 1.008 377 A HN 1.014 nan 8.150 nan 0.000 0.497 378 Y N -2.016 118.111 120.300 -0.288 0.000 4.490 378 Y HA -0.179 4.372 4.550 0.002 0.000 0.233 378 Y C 0.402 176.307 175.900 0.010 0.000 1.101 378 Y CA 1.003 58.857 58.100 -0.410 0.000 2.010 378 Y CB -1.787 36.512 38.460 -0.268 0.000 1.622 378 Y HN 0.814 nan 8.280 nan 0.000 0.675 379 E N 1.059 121.427 120.200 0.280 0.000 2.182 379 E HA 0.309 4.660 4.350 0.002 0.000 0.258 379 E C 0.264 177.063 176.600 0.333 0.000 0.879 379 E CA -0.455 56.121 56.400 0.293 0.000 0.754 379 E CB 0.849 30.697 29.700 0.247 0.000 1.162 379 E HN 0.102 nan 8.360 nan 0.000 0.419 380 D N 1.997 122.527 120.400 0.216 0.000 2.178 380 D HA -0.152 4.489 4.640 0.002 0.000 0.201 380 D C 1.426 177.828 176.300 0.169 0.000 0.980 380 D CA 1.507 55.606 54.000 0.166 0.000 0.842 380 D CB 0.102 40.819 40.800 -0.139 0.000 0.948 380 D HN 0.532 nan 8.370 nan 0.000 0.472 381 S N -0.640 115.050 115.700 -0.017 0.000 2.469 381 S HA -0.171 4.300 4.470 0.002 0.000 0.238 381 S C 1.489 176.012 174.600 -0.128 0.000 0.998 381 S CA 0.867 59.011 58.200 -0.094 0.000 0.957 381 S CB -0.632 62.445 63.200 -0.205 0.000 0.764 381 S HN 0.433 nan 8.310 nan 0.000 0.514 382 H N 0.502 119.636 119.070 0.107 0.000 2.551 382 H HA 0.287 4.844 4.556 0.002 0.000 0.266 382 H C 1.837 177.190 175.328 0.042 0.000 0.964 382 H CA 0.916 57.006 56.048 0.070 0.000 1.180 382 H CB 0.256 30.055 29.762 0.063 0.000 1.408 382 H HN 0.413 nan 8.280 nan 0.000 0.563 383 E N -0.278 120.006 120.200 0.140 0.000 2.434 383 E HA 0.124 4.475 4.350 0.002 0.000 0.207 383 E C -0.623 175.721 176.600 -0.426 0.000 0.929 383 E CA 0.238 56.578 56.400 -0.099 0.000 1.001 383 E CB 0.874 30.541 29.700 -0.055 0.000 1.016 383 E HN 0.223 nan 8.360 nan 0.000 0.502 384 F N 0.888 120.889 119.950 0.086 0.000 2.565 384 F HA 0.376 4.904 4.527 0.002 0.000 0.313 384 F C 0.556 176.386 175.800 0.049 0.000 1.091 384 F CA -1.412 56.646 58.000 0.096 0.000 0.915 384 F CB 1.330 40.473 39.000 0.239 0.000 1.208 384 F HN -0.222 nan 8.300 nan 0.000 0.453 385 I N -0.932 119.724 120.570 0.143 0.000 3.138 385 I HA 0.331 4.502 4.170 0.002 0.000 0.288 385 I C 0.094 176.241 176.117 0.049 0.000 1.148 385 I CA -0.387 60.888 61.300 -0.042 0.000 1.315 385 I CB 0.216 38.027 38.000 -0.314 0.000 1.426 385 I HN 0.871 nan 8.210 nan 0.000 0.615 386 H N 0.555 119.693 119.070 0.112 0.000 2.791 386 H HA -0.086 4.471 4.556 0.002 0.000 0.302 386 H C -1.161 174.231 175.328 0.106 0.000 1.198 386 H CA 0.244 56.350 56.048 0.098 0.000 1.145 386 H CB -1.503 28.317 29.762 0.095 0.000 1.385 386 H HN 0.420 nan 8.280 nan 0.000 0.409 387 L N 0.446 121.775 121.223 0.175 0.000 2.441 387 L HA 0.641 4.982 4.340 0.002 0.000 0.270 387 L C 0.311 177.202 176.870 0.036 0.000 0.973 387 L CA -0.636 54.262 54.840 0.096 0.000 0.842 387 L CB 1.694 43.797 42.059 0.075 0.000 1.239 387 L HN 0.282 nan 8.230 nan 0.000 0.406 388 A N 2.367 125.197 122.820 0.016 0.000 2.407 388 A HA 0.591 4.912 4.320 0.002 0.000 0.248 388 A C 0.697 178.258 177.584 -0.039 0.000 1.082 388 A CA 0.312 52.346 52.037 -0.005 0.000 0.785 388 A CB 0.487 19.486 19.000 -0.002 0.000 1.020 388 A HN 0.774 nan 8.150 nan 0.000 0.489 389 G N 0.787 109.560 108.800 -0.045 0.000 2.667 389 G HA2 0.398 4.359 3.960 0.002 0.000 0.250 389 G HA3 0.398 4.359 3.960 0.002 0.000 0.250 389 G C -1.157 173.719 174.900 -0.041 0.000 1.212 389 G CA -0.495 44.566 45.100 -0.065 0.000 0.874 389 G HN 0.543 nan 8.290 nan 0.000 0.561 390 P HA -0.075 nan 4.420 nan 0.000 0.226 390 P C 1.411 178.715 177.300 0.007 0.000 1.153 390 P CA 0.960 64.053 63.100 -0.013 0.000 0.777 390 P CB 0.209 31.918 31.700 0.015 0.000 0.794 391 E N 0.495 120.707 120.200 0.020 0.000 2.265 391 E HA -0.179 4.172 4.350 0.002 0.000 0.196 391 E C 0.563 177.178 176.600 0.027 0.000 0.996 391 E CA 1.076 57.498 56.400 0.036 0.000 0.832 391 E CB -0.918 28.804 29.700 0.037 0.000 0.756 391 E HN 0.226 nan 8.360 nan 0.000 0.491 392 D N 1.065 121.466 120.400 0.002 0.000 2.340 392 D HA 0.029 4.670 4.640 0.002 0.000 0.220 392 D C 1.377 177.654 176.300 -0.038 0.000 1.039 392 D CA 0.114 54.110 54.000 -0.006 0.000 0.866 392 D CB 0.180 40.975 40.800 -0.008 0.000 0.913 392 D HN 0.387 nan 8.370 nan 0.000 0.523 393 E N 0.023 120.175 120.200 -0.081 0.000 2.072 393 E HA -0.113 4.238 4.350 0.002 0.000 0.191 393 E C 0.845 177.261 176.600 -0.306 0.000 0.985 393 E CA 0.816 57.082 56.400 -0.224 0.000 0.801 393 E CB 0.123 29.623 29.700 -0.333 0.000 0.750 393 E HN 0.422 nan 8.360 nan 0.000 0.452 394 H N 0.249 119.323 119.070 0.006 0.000 2.487 394 H HA 0.094 4.651 4.556 0.002 0.000 0.290 394 H C 1.434 176.766 175.328 0.007 0.000 1.081 394 H CA 0.240 56.292 56.048 0.006 0.000 1.116 394 H CB 0.361 30.127 29.762 0.006 0.000 1.560 394 H HN 0.206 nan 8.280 nan 0.000 0.548 395 K N 0.233 120.676 120.400 0.071 0.000 2.209 395 K HA 0.006 4.327 4.320 0.002 0.000 0.204 395 K C 1.989 178.616 176.600 0.044 0.000 1.048 395 K CA 1.101 57.419 56.287 0.051 0.000 0.940 395 K CB 0.126 32.642 32.500 0.028 0.000 0.729 395 K HN 0.052 nan 8.250 nan 0.000 0.451 396 A N 2.682 125.527 122.820 0.040 0.000 1.897 396 A HA -0.179 4.142 4.320 0.002 0.000 0.215 396 A C 2.027 179.637 177.584 0.042 0.000 1.181 396 A CA 1.415 53.472 52.037 0.034 0.000 0.620 396 A CB -0.420 18.595 19.000 0.025 0.000 0.821 396 A HN 0.661 nan 8.150 nan 0.000 0.443 397 E N -0.771 119.467 120.200 0.064 0.000 2.371 397 E HA -0.048 4.303 4.350 0.002 0.000 0.194 397 E C 2.019 178.645 176.600 0.043 0.000 1.012 397 E CA 0.340 56.774 56.400 0.056 0.000 0.860 397 E CB -0.259 29.486 29.700 0.074 0.000 0.811 397 E HN 0.564 nan 8.360 nan 0.000 0.502 398 R N 1.125 121.657 120.500 0.052 0.000 2.073 398 R HA -0.001 4.340 4.340 0.002 0.000 0.229 398 R C 2.213 178.528 176.300 0.026 0.000 1.120 398 R CA 0.828 56.951 56.100 0.037 0.000 0.967 398 R CB -0.103 30.226 30.300 0.049 0.000 0.862 398 R HN 0.252 nan 8.270 nan 0.000 0.436 399 L N 0.439 121.678 121.223 0.026 0.000 2.217 399 L HA -0.088 4.253 4.340 0.002 0.000 0.211 399 L C 2.213 179.092 176.870 0.016 0.000 1.107 399 L CA 0.445 55.297 54.840 0.020 0.000 0.783 399 L CB -0.036 42.035 42.059 0.019 0.000 0.919 399 L HN 0.034 nan 8.230 nan 0.000 0.442 400 V N -0.485 119.439 119.914 0.017 0.000 2.453 400 V HA -0.214 3.907 4.120 0.002 0.000 0.247 400 V C 2.240 178.340 176.094 0.010 0.000 1.048 400 V CA 1.248 63.556 62.300 0.013 0.000 1.049 400 V CB -0.415 31.416 31.823 0.014 0.000 0.672 400 V HN 0.344 nan 8.190 nan 0.000 0.457 401 L N -0.261 120.968 121.223 0.010 0.000 2.217 401 L HA -0.089 4.252 4.340 0.002 0.000 0.211 401 L C 2.555 179.428 176.870 0.006 0.000 1.107 401 L CA 1.341 56.184 54.840 0.006 0.000 0.783 401 L CB -0.490 41.570 42.059 0.003 0.000 0.919 401 L HN 0.357 nan 8.230 nan 0.000 0.442 402 E N 0.215 120.420 120.200 0.008 0.000 2.107 402 E HA -0.136 4.215 4.350 0.002 0.000 0.191 402 E C 2.315 178.920 176.600 0.007 0.000 0.982 402 E CA 0.987 57.392 56.400 0.008 0.000 0.809 402 E CB -0.087 29.619 29.700 0.010 0.000 0.756 402 E HN 0.472 nan 8.360 nan 0.000 0.459 403 A N 1.514 124.339 122.820 0.008 0.000 2.014 403 A HA -0.157 4.164 4.320 0.002 0.000 0.218 403 A C 2.010 179.597 177.584 0.006 0.000 1.163 403 A CA 1.053 53.094 52.037 0.007 0.000 0.652 403 A CB -0.229 18.776 19.000 0.008 0.000 0.808 403 A HN 0.006 nan 8.150 nan 0.000 0.449 404 K N -0.515 119.888 120.400 0.006 0.000 2.148 404 K HA -0.099 4.222 4.320 0.002 0.000 0.204 404 K C 1.630 178.233 176.600 0.004 0.000 1.050 404 K CA 1.641 57.931 56.287 0.004 0.000 0.942 404 K CB -0.129 32.373 32.500 0.004 0.000 0.724 404 K HN 0.499 nan 8.250 nan 0.000 0.446 405 T N 0.646 115.202 114.554 0.004 0.000 2.942 405 T HA -0.039 4.312 4.350 0.002 0.000 0.265 405 T C 1.315 176.017 174.700 0.004 0.000 1.062 405 T CA 0.925 63.027 62.100 0.004 0.000 1.139 405 T CB 0.015 68.885 68.868 0.004 0.000 0.883 405 T HN 0.351 nan 8.240 nan 0.000 0.468 406 E N 1.098 121.300 120.200 0.004 0.000 2.107 406 E HA -0.011 4.340 4.350 0.002 0.000 0.191 406 E C 2.245 178.848 176.600 0.004 0.000 0.982 406 E CA 0.884 57.287 56.400 0.005 0.000 0.809 406 E CB -0.288 29.415 29.700 0.005 0.000 0.756 406 E HN 0.672 nan 8.360 nan 0.000 0.459 407 I N -1.231 119.341 120.570 0.004 0.000 2.676 407 I HA -0.153 4.018 4.170 0.002 0.000 0.259 407 I C 1.996 178.115 176.117 0.003 0.000 1.194 407 I CA 0.983 62.285 61.300 0.004 0.000 1.473 407 I CB -0.181 37.822 38.000 0.004 0.000 1.096 407 I HN -0.062 nan 8.210 nan 0.000 0.443 408 Q N 1.712 121.514 119.800 0.003 0.000 2.172 408 Q HA -0.014 4.327 4.340 0.002 0.000 0.200 408 Q C 2.368 178.369 176.000 0.003 0.000 0.964 408 Q CA 1.335 57.139 55.803 0.003 0.000 0.855 408 Q CB -0.199 28.540 28.738 0.002 0.000 0.918 408 Q HN 0.747 nan 8.270 nan 0.000 0.444 409 G N 0.538 109.340 108.800 0.003 0.000 2.422 409 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 409 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 409 G C 1.337 176.239 174.900 0.003 0.000 1.140 409 G CA 0.307 45.408 45.100 0.003 0.000 0.775 409 G HN 0.167 nan 8.290 nan 0.000 0.545 410 L N -0.353 120.871 121.223 0.003 0.000 2.156 410 L HA 0.070 4.411 4.340 0.002 0.000 0.208 410 L C 2.869 179.740 176.870 0.003 0.000 1.095 410 L CA 0.916 55.758 54.840 0.003 0.000 0.770 410 L CB -0.150 41.910 42.059 0.003 0.000 0.914 410 L HN 0.126 nan 8.230 nan 0.000 0.439 411 K N -0.104 120.297 120.400 0.002 0.000 2.076 411 K HA -0.012 4.309 4.320 0.002 0.000 0.204 411 K C 0.533 177.134 176.600 0.002 0.000 1.051 411 K CA 0.661 56.950 56.287 0.002 0.000 0.949 411 K CB -0.006 32.495 32.500 0.002 0.000 0.726 411 K HN 0.200 nan 8.250 nan 0.000 0.443 412 N N 1.340 120.041 118.700 0.002 0.000 3.259 412 N HA 0.037 4.778 4.740 0.002 0.000 0.308 412 N C 0.324 175.835 175.510 0.002 0.000 1.334 412 N CA 0.321 53.372 53.050 0.002 0.000 1.202 412 N CB 0.851 39.339 38.487 0.002 0.000 1.485 412 N HN 0.213 nan 8.380 nan 0.000 0.549 413 R N -0.252 120.249 120.500 0.002 0.000 3.071 413 R HA 0.150 4.491 4.340 0.002 0.000 0.138 413 R C 1.506 177.807 176.300 0.002 0.000 0.826 413 R CA 0.124 56.225 56.100 0.002 0.000 1.659 413 R CB 0.015 30.316 30.300 0.002 0.000 1.678 413 R HN 0.211 nan 8.270 nan 0.000 0.514 414 I N -0.807 119.764 120.570 0.002 0.000 2.928 414 I HA 0.098 4.269 4.170 0.002 0.000 0.266 414 I C 0.593 176.711 176.117 0.002 0.000 1.234 414 I CA 0.822 62.123 61.300 0.002 0.000 1.483 414 I CB 0.002 38.003 38.000 0.002 0.000 1.097 414 I HN -0.073 nan 8.210 nan 0.000 0.455 415 D N 2.387 122.788 120.400 0.002 0.000 2.178 415 D HA -0.060 4.581 4.640 0.002 0.000 0.202 415 D C 2.348 178.649 176.300 0.002 0.000 0.974 415 D CA 1.656 55.657 54.000 0.002 0.000 0.841 415 D CB 0.091 40.892 40.800 0.002 0.000 0.953 415 D HN 0.536 nan 8.370 nan 0.000 0.478 416 A N 0.698 123.519 122.820 0.002 0.000 1.975 416 A HA 0.214 4.535 4.320 0.002 0.000 0.215 416 A C 2.225 179.810 177.584 0.002 0.000 1.170 416 A CA 1.424 53.462 52.037 0.002 0.000 0.656 416 A CB -0.297 18.704 19.000 0.002 0.000 0.821 416 A HN 0.206 nan 8.150 nan 0.000 0.449 417 A N -0.395 122.426 122.820 0.002 0.000 1.874 417 A HA 0.323 4.644 4.320 0.002 0.000 0.214 417 A C 1.293 178.878 177.584 0.001 0.000 1.189 417 A CA 1.232 53.270 52.037 0.002 0.000 0.615 417 A CB -0.681 18.320 19.000 0.002 0.000 0.830 417 A HN 0.289 nan 8.150 nan 0.000 0.443 418 V N 0.000 119.915 119.914 0.001 0.000 2.409 418 V HA 0.000 4.121 4.120 0.002 0.000 0.244 418 V CA 0.000 62.301 62.300 0.001 0.000 1.235 418 V CB 0.000 31.824 31.823 0.001 0.000 1.184 418 V HN 0.000 nan 8.190 nan 0.000 0.556