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 1kmj_1_A DATA FIRST_RESID 2 DATA SEQUENCE IFSVDKVRAD FPVLSREVNG LPLAYLDSAA SAQKPSQVID AEAEFYRHGY DATA SEQUENCE AAVHRGIHTL SAQATEKMEN VRKRASLFIN ARSAEELVFV RGTTEGINLV DATA SEQUENCE ANSWGNSNVR AGDNIIISQM EHHANIVPWQ MLCARVGAEL RVIPLNPDGT DATA SEQUENCE LQLETLPTLF DEKTRLLAIT HVSNVLGTEN PLAEMITLAH QHGAKVLVDG DATA SEQUENCE AQAVMHHPVD VQALDCDFYV FSGHKLYGPT GIGILYVKEA LLQEMPPWEG DATA SEQUENCE GGSMIATVSL SEGTTWTKAP WRFEAGTPNT GGIIGLGAAL EYVSALGLNN DATA SEQUENCE IAEYEQNLMH YALSQLESVP DLTLYGPQNR LGVIAFNLGK HHAYDVGSFL DATA SEQUENCE DNYGIAVRTG HHXAMPLMAY YNVPAMCRAS LAMYNTHEEV DRLVTGLQRI DATA SEQUENCE HRLLG 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.200 176.117 0.138 0.000 1.063 2 I CA 0.000 61.369 61.300 0.115 0.000 1.566 2 I CB 0.000 38.053 38.000 0.089 0.000 1.214 3 F N 3.104 123.054 119.950 -0.001 0.000 2.384 3 F HA 0.561 5.089 4.527 0.001 0.000 0.338 3 F C 0.557 176.306 175.800 -0.085 0.000 1.103 3 F CA 0.170 58.140 58.000 -0.050 0.000 1.157 3 F CB 1.465 40.441 39.000 -0.040 0.000 1.167 3 F HN 0.379 nan 8.300 nan 0.000 0.529 4 S N 5.630 120.958 115.700 -0.620 0.000 2.667 4 S HA 0.256 4.727 4.470 0.001 0.000 0.304 4 S C 0.551 174.776 174.600 -0.625 0.000 1.135 4 S CA -0.652 57.292 58.200 -0.427 0.000 1.125 4 S CB 0.967 64.012 63.200 -0.258 0.000 0.996 4 S HN 0.732 nan 8.310 nan 0.000 0.474 5 V N 4.380 124.028 119.914 -0.443 0.000 2.407 5 V HA -0.114 4.007 4.120 0.001 0.000 0.248 5 V C 1.736 177.745 176.094 -0.141 0.000 1.055 5 V CA 2.352 64.467 62.300 -0.307 0.000 1.049 5 V CB -0.377 31.347 31.823 -0.165 0.000 0.662 5 V HN 0.849 nan 8.190 nan 0.000 0.455 6 D N -0.102 120.240 120.400 -0.096 0.000 2.117 6 D HA -0.178 4.463 4.640 0.001 0.000 0.197 6 D C 2.221 178.491 176.300 -0.051 0.000 0.987 6 D CA 1.566 55.541 54.000 -0.042 0.000 0.829 6 D CB -0.174 40.608 40.800 -0.030 0.000 0.961 6 D HN 0.508 nan 8.370 nan 0.000 0.460 7 K N 0.391 120.726 120.400 -0.109 0.000 2.057 7 K HA -0.045 4.276 4.320 0.001 0.000 0.206 7 K C 2.261 178.835 176.600 -0.043 0.000 1.050 7 K CA 0.466 56.701 56.287 -0.086 0.000 0.935 7 K CB -0.080 32.344 32.500 -0.127 0.000 0.715 7 K HN -0.037 nan 8.250 nan 0.000 0.439 8 V N 1.630 121.475 119.914 -0.114 0.000 2.261 8 V HA -0.256 3.865 4.120 0.001 0.000 0.246 8 V C 2.214 178.469 176.094 0.267 0.000 1.047 8 V CA 1.717 64.054 62.300 0.061 0.000 1.015 8 V CB -0.474 31.290 31.823 -0.099 0.000 0.642 8 V HN 0.271 nan 8.190 nan 0.000 0.446 9 R N 0.125 120.718 120.500 0.155 0.000 2.127 9 R HA -0.134 4.207 4.340 0.001 0.000 0.238 9 R C 2.313 178.727 176.300 0.190 0.000 1.134 9 R CA 1.379 57.587 56.100 0.181 0.000 0.975 9 R CB -0.576 29.778 30.300 0.090 0.000 0.865 9 R HN 0.547 nan 8.270 nan 0.000 0.447 10 A N 1.144 124.035 122.820 0.119 0.000 2.125 10 A HA -0.149 4.172 4.320 0.001 0.000 0.219 10 A C 1.223 178.850 177.584 0.072 0.000 1.156 10 A CA 1.403 53.485 52.037 0.074 0.000 0.671 10 A CB -0.132 18.890 19.000 0.035 0.000 0.794 10 A HN 0.167 nan 8.150 nan 0.000 0.459 11 D N -1.272 119.196 120.400 0.113 0.000 2.317 11 D HA 0.047 4.688 4.640 0.001 0.000 0.211 11 D C -0.544 175.628 176.300 -0.214 0.000 0.966 11 D CA 0.557 54.528 54.000 -0.047 0.000 0.876 11 D CB -0.050 40.700 40.800 -0.084 0.000 0.927 11 D HN 0.433 nan 8.370 nan 0.000 0.519 12 F N 1.435 121.347 119.950 -0.064 0.000 2.313 12 F HA 0.238 4.766 4.527 0.001 0.000 0.369 12 F C -1.314 174.421 175.800 -0.109 0.000 1.109 12 F CA -2.262 55.670 58.000 -0.113 0.000 1.132 12 F CB 1.599 40.493 39.000 -0.178 0.000 1.291 12 F HN -0.200 nan 8.300 nan 0.000 0.496 13 P HA -0.153 nan 4.420 nan 0.000 0.218 13 P C 1.671 178.964 177.300 -0.013 0.000 1.148 13 P CA 1.072 64.166 63.100 -0.010 0.000 0.822 13 P CB 0.357 32.036 31.700 -0.035 0.000 0.784 14 V N 0.138 120.036 119.914 -0.027 0.000 2.626 14 V HA -0.157 3.964 4.120 0.001 0.000 0.252 14 V C 2.530 178.583 176.094 -0.068 0.000 1.067 14 V CA 1.175 63.437 62.300 -0.063 0.000 1.081 14 V CB -1.118 30.630 31.823 -0.124 0.000 0.686 14 V HN 0.056 nan 8.190 nan 0.000 0.468 15 L N -0.257 120.924 121.223 -0.069 0.000 2.450 15 L HA -0.085 4.256 4.340 0.001 0.000 0.224 15 L C 2.156 179.020 176.870 -0.011 0.000 1.149 15 L CA 0.926 55.727 54.840 -0.066 0.000 0.816 15 L CB -0.508 41.484 42.059 -0.111 0.000 0.932 15 L HN 0.288 nan 8.230 nan 0.000 0.449 16 S N -1.034 114.665 115.700 -0.002 0.000 2.558 16 S HA 0.018 4.488 4.470 0.001 0.000 0.217 16 S C 1.006 175.612 174.600 0.010 0.000 0.975 16 S CA -0.197 58.008 58.200 0.009 0.000 0.912 16 S CB -0.116 63.088 63.200 0.007 0.000 0.776 16 S HN 0.284 nan 8.310 nan 0.000 0.526 17 R N 2.704 123.206 120.500 0.003 0.000 2.801 17 R HA 0.160 4.501 4.340 0.001 0.000 0.273 17 R C -0.223 176.090 176.300 0.023 0.000 1.080 17 R CA 0.530 56.635 56.100 0.008 0.000 1.197 17 R CB 0.227 30.526 30.300 -0.003 0.000 1.109 17 R HN 0.134 nan 8.270 nan 0.000 0.535 18 E N 0.358 120.573 120.200 0.024 0.000 2.256 18 E HA 0.477 4.828 4.350 0.001 0.000 0.267 18 E C -1.338 175.283 176.600 0.035 0.000 0.892 18 E CA -1.129 55.291 56.400 0.033 0.000 0.775 18 E CB 2.466 32.184 29.700 0.030 0.000 1.207 18 E HN 0.230 nan 8.360 nan 0.000 0.420 19 V N 2.973 122.914 119.914 0.044 0.000 2.623 19 V HA 0.166 4.287 4.120 0.001 0.000 0.304 19 V C -0.016 176.101 176.094 0.039 0.000 1.054 19 V CA -0.553 61.772 62.300 0.042 0.000 0.882 19 V CB 1.487 33.345 31.823 0.057 0.000 1.002 19 V HN 0.892 nan 8.190 nan 0.000 0.424 20 N N 3.794 122.509 118.700 0.026 0.000 2.741 20 N HA -0.192 4.549 4.740 0.001 0.000 0.250 20 N C 1.019 176.547 175.510 0.030 0.000 1.115 20 N CA 1.882 54.945 53.050 0.021 0.000 0.724 20 N CB -0.982 37.516 38.487 0.017 0.000 1.090 20 N HN 1.734 nan 8.380 nan 0.000 0.558 21 G N -2.205 106.613 108.800 0.030 0.000 2.184 21 G HA2 -0.303 3.658 3.960 0.001 0.000 0.264 21 G HA3 -0.303 3.658 3.960 0.001 0.000 0.264 21 G C 0.008 174.933 174.900 0.042 0.000 0.975 21 G CA 0.751 45.870 45.100 0.032 0.000 0.642 21 G HN 0.487 nan 8.290 nan 0.000 0.536 22 L N 1.124 122.379 121.223 0.052 0.000 2.319 22 L HA 0.556 4.897 4.340 0.001 0.000 0.267 22 L C -1.964 174.943 176.870 0.062 0.000 1.011 22 L CA -2.724 52.154 54.840 0.063 0.000 0.818 22 L CB 2.245 44.357 42.059 0.088 0.000 1.316 22 L HN -0.149 nan 8.230 nan 0.000 0.432 23 P HA 0.024 nan 4.420 nan 0.000 0.271 23 P C -0.576 176.770 177.300 0.077 0.000 1.226 23 P CA -0.372 62.764 63.100 0.061 0.000 0.765 23 P CB 0.838 32.572 31.700 0.055 0.000 0.835 24 L N 3.759 125.028 121.223 0.076 0.000 2.499 24 L HA 0.293 4.634 4.340 0.001 0.000 0.273 24 L C -0.004 176.937 176.870 0.118 0.000 1.195 24 L CA 0.245 55.145 54.840 0.100 0.000 0.882 24 L CB -0.314 41.799 42.059 0.089 0.000 1.133 24 L HN 0.498 nan 8.230 nan 0.000 0.483 25 A N 5.522 128.428 122.820 0.143 0.000 2.399 25 A HA 0.277 4.598 4.320 0.001 0.000 0.327 25 A C -1.212 176.488 177.584 0.194 0.000 1.367 25 A CA -0.473 51.655 52.037 0.152 0.000 0.842 25 A CB -0.237 18.842 19.000 0.130 0.000 1.142 25 A HN 0.661 nan 8.150 nan 0.000 0.495 26 Y N 3.831 124.182 120.300 0.085 0.000 2.600 26 Y HA 0.421 4.972 4.550 0.001 0.000 0.351 26 Y C 0.060 176.055 175.900 0.157 0.000 1.042 26 Y CA -0.530 57.632 58.100 0.103 0.000 1.333 26 Y CB 0.363 38.862 38.460 0.064 0.000 1.172 26 Y HN 0.558 nan 8.280 nan 0.000 0.517 27 L N 5.386 126.497 121.223 -0.187 0.000 3.034 27 L HA 0.248 4.589 4.340 0.001 0.000 0.245 27 L C 0.174 176.887 176.870 -0.261 0.000 1.295 27 L CA 0.126 54.893 54.840 -0.122 0.000 1.068 27 L CB 0.133 42.196 42.059 0.007 0.000 1.426 27 L HN 0.467 nan 8.230 nan 0.000 0.531 28 D N -1.227 118.762 120.400 -0.684 0.000 2.720 28 D HA 0.094 4.735 4.640 0.001 0.000 0.285 28 D C 1.363 177.510 176.300 -0.254 0.000 1.359 28 D CA 0.129 53.852 54.000 -0.461 0.000 0.818 28 D CB 0.609 41.139 40.800 -0.450 0.000 1.108 28 D HN -0.091 nan 8.370 nan 0.000 0.474 29 S N -0.564 115.101 115.700 -0.059 0.000 2.442 29 S HA -0.102 4.369 4.470 0.001 0.000 0.236 29 S C 2.016 176.670 174.600 0.090 0.000 1.007 29 S CA 0.928 59.250 58.200 0.203 0.000 0.965 29 S CB 0.074 63.392 63.200 0.196 0.000 0.773 29 S HN 0.494 nan 8.310 nan 0.000 0.504 30 A N 1.080 123.929 122.820 0.048 0.000 2.067 30 A HA 0.244 4.565 4.320 0.001 0.000 0.219 30 A C 2.208 179.843 177.584 0.085 0.000 1.158 30 A CA 1.370 53.435 52.037 0.046 0.000 0.661 30 A CB -0.619 18.406 19.000 0.042 0.000 0.801 30 A HN 0.501 nan 8.150 nan 0.000 0.452 31 A N -1.834 121.058 122.820 0.121 0.000 1.903 31 A HA 0.399 4.720 4.320 0.001 0.000 0.213 31 A C 1.121 178.859 177.584 0.257 0.000 1.185 31 A CA 1.346 53.491 52.037 0.180 0.000 0.628 31 A CB -0.151 18.946 19.000 0.162 0.000 0.830 31 A HN 0.725 nan 8.150 nan 0.000 0.446 32 S N -2.769 113.096 115.700 0.274 0.000 2.556 32 S HA 0.554 5.025 4.470 0.001 0.000 0.280 32 S C -0.843 173.955 174.600 0.331 0.000 1.141 32 S CA -0.107 58.303 58.200 0.351 0.000 0.883 32 S CB 1.062 64.509 63.200 0.411 0.000 1.103 32 S HN 1.162 nan 8.310 nan 0.000 0.453 33 A N 3.389 126.337 122.820 0.214 0.000 2.279 33 A HA 0.764 5.085 4.320 0.001 0.000 0.303 33 A C -0.100 177.684 177.584 0.333 0.000 1.108 33 A CA -0.516 51.684 52.037 0.273 0.000 0.830 33 A CB 0.469 19.403 19.000 -0.110 0.000 1.106 33 A HN 0.747 nan 8.150 nan 0.000 0.493 34 Q N 0.175 120.229 119.800 0.423 0.000 2.382 34 Q HA 0.341 4.681 4.340 0.001 0.000 0.229 34 Q C -0.888 175.476 176.000 0.607 0.000 1.006 34 Q CA 0.200 56.167 55.803 0.273 0.000 0.916 34 Q CB 0.628 29.353 28.738 -0.022 0.000 1.235 34 Q HN 0.549 nan 8.270 nan 0.000 0.512 35 K N 1.702 122.320 120.400 0.364 0.000 2.270 35 K HA 0.454 4.775 4.320 0.001 0.000 0.255 35 K C -2.397 174.010 176.600 -0.321 0.000 0.936 35 K CA -1.739 54.642 56.287 0.157 0.000 0.809 35 K CB 1.254 33.785 32.500 0.051 0.000 1.131 35 K HN 0.306 nan 8.250 nan 0.000 0.427 36 P HA -0.020 nan 4.420 nan 0.000 0.274 36 P C 0.240 177.186 177.300 -0.590 0.000 1.237 36 P CA -0.330 61.986 63.100 -1.308 0.000 0.793 36 P CB 1.308 31.932 31.700 -1.794 0.000 0.977 37 S N 0.966 116.400 115.700 -0.443 0.000 2.423 37 S HA -0.221 4.250 4.470 0.001 0.000 0.231 37 S C 1.678 176.168 174.600 -0.184 0.000 1.014 37 S CA 1.128 59.190 58.200 -0.230 0.000 0.965 37 S CB -0.858 62.247 63.200 -0.158 0.000 0.785 37 S HN 0.315 nan 8.310 nan 0.000 0.495 38 Q N 1.034 120.705 119.800 -0.215 0.000 2.124 38 Q HA 0.048 4.388 4.340 0.001 0.000 0.202 38 Q C 2.315 178.253 176.000 -0.103 0.000 0.977 38 Q CA 1.640 57.377 55.803 -0.111 0.000 0.850 38 Q CB -0.662 28.054 28.738 -0.037 0.000 0.901 38 Q HN 0.520 nan 8.270 nan 0.000 0.429 39 V N 0.092 119.903 119.914 -0.171 0.000 2.346 39 V HA -0.182 3.939 4.120 0.001 0.000 0.244 39 V C 1.991 178.044 176.094 -0.069 0.000 1.037 39 V CA 1.330 63.569 62.300 -0.102 0.000 1.029 39 V CB -0.409 31.347 31.823 -0.112 0.000 0.663 39 V HN 0.342 nan 8.190 nan 0.000 0.454 40 I N 0.423 120.941 120.570 -0.086 0.000 2.163 40 I HA -0.249 3.922 4.170 0.001 0.000 0.243 40 I C 2.196 178.302 176.117 -0.018 0.000 1.085 40 I CA 1.726 63.001 61.300 -0.043 0.000 1.347 40 I CB -0.476 37.490 38.000 -0.057 0.000 1.044 40 I HN 0.329 nan 8.210 nan 0.000 0.408 41 D N 0.968 121.348 120.400 -0.032 0.000 2.149 41 D HA -0.073 4.568 4.640 0.001 0.000 0.201 41 D C 2.260 178.565 176.300 0.008 0.000 0.972 41 D CA 1.320 55.316 54.000 -0.008 0.000 0.835 41 D CB -0.209 40.580 40.800 -0.019 0.000 0.966 41 D HN 0.309 nan 8.370 nan 0.000 0.476 42 A N 0.953 123.770 122.820 -0.005 0.000 1.908 42 A HA -0.255 4.066 4.320 0.001 0.000 0.218 42 A C 2.130 179.725 177.584 0.019 0.000 1.181 42 A CA 1.935 53.977 52.037 0.007 0.000 0.627 42 A CB -0.627 18.365 19.000 -0.013 0.000 0.818 42 A HN 0.288 nan 8.150 nan 0.000 0.445 43 E N -0.314 119.881 120.200 -0.008 0.000 2.047 43 E HA -0.092 4.259 4.350 0.001 0.000 0.191 43 E C 2.168 178.766 176.600 -0.004 0.000 0.987 43 E CA 1.034 57.409 56.400 -0.043 0.000 0.799 43 E CB -0.278 29.396 29.700 -0.042 0.000 0.752 43 E HN 0.523 nan 8.360 nan 0.000 0.449 44 A N 0.997 123.862 122.820 0.075 0.000 1.902 44 A HA -0.239 4.082 4.320 0.001 0.000 0.217 44 A C 1.931 179.595 177.584 0.134 0.000 1.181 44 A CA 1.802 53.926 52.037 0.144 0.000 0.623 44 A CB -0.596 18.465 19.000 0.101 0.000 0.818 44 A HN 0.337 nan 8.150 nan 0.000 0.443 45 E N -1.310 118.952 120.200 0.104 0.000 2.085 45 E HA -0.191 4.160 4.350 0.001 0.000 0.194 45 E C 1.712 178.420 176.600 0.180 0.000 0.994 45 E CA 1.381 57.852 56.400 0.119 0.000 0.801 45 E CB -0.311 29.441 29.700 0.088 0.000 0.743 45 E HN 0.690 nan 8.360 nan 0.000 0.453 46 F N 0.452 120.412 119.950 0.018 0.000 2.095 46 F HA -0.268 4.260 4.527 0.001 0.000 0.298 46 F C 1.800 177.668 175.800 0.113 0.000 1.104 46 F CA 1.434 59.442 58.000 0.012 0.000 1.232 46 F CB -0.385 38.544 39.000 -0.117 0.000 0.987 46 F HN 0.009 nan 8.300 nan 0.000 0.475 47 Y N 0.607 120.880 120.300 -0.045 0.000 2.224 47 Y HA -0.110 4.441 4.550 0.001 0.000 0.289 47 Y C 2.611 178.451 175.900 -0.102 0.000 1.146 47 Y CA 1.557 59.555 58.100 -0.169 0.000 1.182 47 Y CB -0.904 37.493 38.460 -0.106 0.000 0.983 47 Y HN 0.053 nan 8.280 nan 0.000 0.524 48 R N -1.894 118.692 120.500 0.143 0.000 2.193 48 R HA -0.072 4.269 4.340 0.001 0.000 0.213 48 R C 1.889 178.275 176.300 0.143 0.000 1.055 48 R CA 1.229 57.396 56.100 0.112 0.000 0.995 48 R CB -0.074 30.290 30.300 0.106 0.000 0.893 48 R HN 0.439 nan 8.270 nan 0.000 0.459 49 H N -2.362 116.713 119.070 0.008 0.000 3.207 49 H HA 0.160 4.717 4.556 0.001 0.000 0.237 49 H C 0.979 176.303 175.328 -0.006 0.000 0.959 49 H CA 0.613 56.667 56.048 0.010 0.000 1.091 49 H CB 1.237 31.018 29.762 0.032 0.000 1.447 49 H HN 0.233 nan 8.280 nan 0.000 0.477 50 G N -0.123 108.601 108.800 -0.128 0.000 3.519 50 G HA2 0.013 3.974 3.960 0.001 0.000 0.269 50 G HA3 0.013 3.974 3.960 0.001 0.000 0.269 50 G C -0.523 174.188 174.900 -0.315 0.000 1.028 50 G CA -0.293 44.706 45.100 -0.169 0.000 0.809 50 G HN 0.233 nan 8.290 nan 0.000 0.521 51 Y N 2.047 122.023 120.300 -0.541 0.000 2.610 51 Y HA 0.408 4.958 4.550 0.001 0.000 0.332 51 Y C 0.290 176.073 175.900 -0.195 0.000 1.201 51 Y CA 0.297 58.038 58.100 -0.599 0.000 1.465 51 Y CB 0.693 38.920 38.460 -0.387 0.000 1.283 51 Y HN 0.335 nan 8.280 nan 0.000 0.563 52 A N 3.697 125.808 122.820 -1.181 0.000 2.566 52 A HA 0.741 5.062 4.320 0.001 0.000 0.290 52 A C -1.283 175.912 177.584 -0.648 0.000 1.071 52 A CA -0.630 51.025 52.037 -0.637 0.000 0.658 52 A CB -0.172 18.741 19.000 -0.145 0.000 1.285 52 A HN 1.209 nan 8.150 nan 0.000 0.427 53 A N -0.456 122.212 122.820 -0.253 0.000 2.406 53 A HA 0.508 4.828 4.320 0.001 0.000 0.243 53 A C 0.739 178.204 177.584 -0.198 0.000 1.082 53 A CA 0.513 52.460 52.037 -0.149 0.000 0.786 53 A CB -0.099 18.899 19.000 -0.003 0.000 1.029 53 A HN 2.060 nan 8.150 nan 0.000 0.495 54 V N -0.647 119.108 119.914 -0.265 0.000 2.887 54 V HA 0.352 4.473 4.120 0.001 0.000 0.370 54 V C -0.137 175.729 176.094 -0.380 0.000 1.322 54 V CA -0.275 61.845 62.300 -0.301 0.000 1.267 54 V CB -0.941 30.713 31.823 -0.282 0.000 1.344 54 V HN 0.743 nan 8.190 nan 0.000 0.573 55 H N 2.571 121.615 119.070 -0.044 0.000 2.482 55 H HA 0.486 5.043 4.556 0.002 0.000 0.231 55 H C 0.099 175.384 175.328 -0.072 0.000 1.612 55 H CA -0.451 55.574 56.048 -0.039 0.000 1.279 55 H CB 0.381 30.136 29.762 -0.012 0.000 1.562 55 H HN 0.367 nan 8.280 nan 0.000 0.553 56 R N 0.514 120.996 120.500 -0.030 0.000 3.158 56 R HA -0.134 4.207 4.340 0.001 0.000 0.244 56 R C 0.510 176.761 176.300 -0.082 0.000 0.900 56 R CA 0.616 56.676 56.100 -0.066 0.000 0.618 56 R CB -1.812 28.448 30.300 -0.067 0.000 1.061 56 R HN 0.695 nan 8.270 nan 0.000 0.471 57 G N 0.196 108.911 108.800 -0.142 0.000 2.527 57 G HA2 0.279 4.240 3.960 0.001 0.000 0.248 57 G HA3 0.279 4.240 3.960 0.001 0.000 0.248 57 G C 1.266 176.041 174.900 -0.207 0.000 1.231 57 G CA -0.690 44.286 45.100 -0.207 0.000 0.838 57 G HN 0.162 nan 8.290 nan 0.000 0.570 58 I N 0.700 121.191 120.570 -0.133 0.000 2.286 58 I HA 0.015 4.186 4.170 0.001 0.000 0.245 58 I C 1.679 177.762 176.117 -0.056 0.000 1.104 58 I CA 0.520 61.782 61.300 -0.063 0.000 1.397 58 I CB -1.118 36.879 38.000 -0.005 0.000 1.072 58 I HN 0.697 nan 8.210 nan 0.000 0.417 59 H N -1.619 117.441 119.070 -0.016 0.000 2.836 59 H HA 0.112 4.669 4.556 0.001 0.000 0.368 59 H C 1.479 176.792 175.328 -0.025 0.000 1.164 59 H CA 0.364 56.400 56.048 -0.020 0.000 1.425 59 H CB -0.248 29.501 29.762 -0.022 0.000 1.414 59 H HN -0.048 nan 8.280 nan 0.000 0.614 60 T N 1.904 116.538 114.554 0.132 0.000 2.597 60 T HA -0.198 4.153 4.350 0.001 0.000 0.267 60 T C 1.971 176.700 174.700 0.048 0.000 1.053 60 T CA 1.804 63.941 62.100 0.062 0.000 1.165 60 T CB -0.177 68.722 68.868 0.053 0.000 0.863 60 T HN 0.385 nan 8.240 nan 0.000 0.427 61 L N 0.995 122.290 121.223 0.121 0.000 2.042 61 L HA -0.069 4.272 4.340 0.001 0.000 0.210 61 L C 2.785 179.640 176.870 -0.024 0.000 1.076 61 L CA 1.612 56.482 54.840 0.049 0.000 0.749 61 L CB -1.232 40.863 42.059 0.060 0.000 0.893 61 L HN 0.263 nan 8.230 nan 0.000 0.432 62 S N -1.227 114.392 115.700 -0.135 0.000 2.383 62 S HA -0.123 4.347 4.470 0.001 0.000 0.227 62 S C 2.130 176.609 174.600 -0.202 0.000 1.026 62 S CA 1.062 59.088 58.200 -0.291 0.000 0.981 62 S CB -0.142 62.627 63.200 -0.718 0.000 0.818 62 S HN 0.435 nan 8.310 nan 0.000 0.472 63 A N 0.684 123.402 122.820 -0.170 0.000 1.930 63 A HA -0.040 4.280 4.320 0.001 0.000 0.217 63 A C 2.126 179.680 177.584 -0.051 0.000 1.175 63 A CA 1.350 53.328 52.037 -0.098 0.000 0.627 63 A CB -0.615 18.343 19.000 -0.071 0.000 0.815 63 A HN 0.686 nan 8.150 nan 0.000 0.443 64 Q N -0.752 119.031 119.800 -0.028 0.000 2.172 64 Q HA 0.012 4.353 4.340 0.001 0.000 0.200 64 Q C 2.350 178.361 176.000 0.017 0.000 0.964 64 Q CA 1.036 56.842 55.803 0.005 0.000 0.855 64 Q CB -0.295 28.458 28.738 0.024 0.000 0.918 64 Q HN 0.677 nan 8.270 nan 0.000 0.444 65 A N 0.453 123.285 122.820 0.020 0.000 1.930 65 A HA -0.149 4.172 4.320 0.001 0.000 0.217 65 A C 2.195 179.753 177.584 -0.043 0.000 1.175 65 A CA 1.660 53.724 52.037 0.046 0.000 0.627 65 A CB -0.724 18.335 19.000 0.098 0.000 0.815 65 A HN 0.272 nan 8.150 nan 0.000 0.443 66 T N -0.400 114.120 114.554 -0.057 0.000 2.684 66 T HA -0.177 4.174 4.350 0.001 0.000 0.267 66 T C 1.873 176.566 174.700 -0.012 0.000 1.036 66 T CA 1.614 63.683 62.100 -0.052 0.000 1.148 66 T CB -0.229 68.601 68.868 -0.062 0.000 0.863 66 T HN 0.725 nan 8.240 nan 0.000 0.436 67 E N 0.974 121.170 120.200 -0.007 0.000 2.072 67 E HA -0.163 4.188 4.350 0.001 0.000 0.191 67 E C 2.111 178.718 176.600 0.012 0.000 0.985 67 E CA 1.014 57.424 56.400 0.015 0.000 0.801 67 E CB 0.007 29.715 29.700 0.014 0.000 0.750 67 E HN 0.412 nan 8.360 nan 0.000 0.452 68 K N 0.303 120.690 120.400 -0.021 0.000 2.063 68 K HA -0.190 4.131 4.320 0.001 0.000 0.208 68 K C 2.293 178.854 176.600 -0.064 0.000 1.048 68 K CA 1.851 58.103 56.287 -0.058 0.000 0.928 68 K CB -0.253 32.160 32.500 -0.145 0.000 0.713 68 K HN 0.266 nan 8.250 nan 0.000 0.442 69 M N 0.998 120.551 119.600 -0.079 0.000 2.086 69 M HA -0.186 4.295 4.480 0.001 0.000 0.261 69 M C 1.556 177.939 176.300 0.137 0.000 1.067 69 M CA 1.704 56.971 55.300 -0.054 0.000 1.116 69 M CB 0.108 32.656 32.600 -0.086 0.000 1.348 69 M HN -0.017 nan 8.290 nan 0.000 0.407 70 E N 0.730 121.025 120.200 0.158 0.000 2.150 70 E HA -0.137 4.214 4.350 0.001 0.000 0.193 70 E C 1.659 178.363 176.600 0.173 0.000 0.985 70 E CA 0.974 57.509 56.400 0.225 0.000 0.814 70 E CB -0.664 29.165 29.700 0.215 0.000 0.752 70 E HN 0.619 nan 8.360 nan 0.000 0.466 71 N N 0.549 119.317 118.700 0.113 0.000 2.188 71 N HA -0.101 4.639 4.740 0.001 0.000 0.184 71 N C 1.982 177.558 175.510 0.110 0.000 1.018 71 N CA 0.635 53.741 53.050 0.093 0.000 0.858 71 N CB -0.303 38.218 38.487 0.058 0.000 0.989 71 N HN 0.007 nan 8.380 nan 0.000 0.426 72 V N 1.249 121.238 119.914 0.124 0.000 2.407 72 V HA -0.170 3.950 4.120 0.001 0.000 0.248 72 V C 2.517 178.762 176.094 0.251 0.000 1.055 72 V CA 1.338 63.737 62.300 0.165 0.000 1.049 72 V CB -0.411 31.493 31.823 0.135 0.000 0.662 72 V HN 0.285 nan 8.190 nan 0.000 0.455 73 R N 0.266 120.959 120.500 0.322 0.000 2.083 73 R HA -0.255 4.086 4.340 0.001 0.000 0.237 73 R C 2.400 178.743 176.300 0.071 0.000 1.137 73 R CA 2.135 58.311 56.100 0.126 0.000 0.951 73 R CB -0.185 30.155 30.300 0.066 0.000 0.851 73 R HN 0.391 nan 8.270 nan 0.000 0.434 74 K N 0.770 121.233 120.400 0.105 0.000 2.026 74 K HA -0.159 4.162 4.320 0.001 0.000 0.208 74 K C 2.077 178.733 176.600 0.093 0.000 1.048 74 K CA 1.711 58.050 56.287 0.087 0.000 0.929 74 K CB -0.292 32.261 32.500 0.090 0.000 0.713 74 K HN 0.065 nan 8.250 nan 0.000 0.439 75 R N -0.236 120.327 120.500 0.105 0.000 2.091 75 R HA -0.101 4.240 4.340 0.001 0.000 0.238 75 R C 2.004 178.394 176.300 0.149 0.000 1.136 75 R CA 1.529 57.699 56.100 0.116 0.000 0.959 75 R CB -0.443 29.917 30.300 0.100 0.000 0.856 75 R HN 0.285 nan 8.270 nan 0.000 0.437 76 A N 0.420 123.324 122.820 0.140 0.000 1.930 76 A HA -0.160 4.161 4.320 0.001 0.000 0.217 76 A C 2.171 179.876 177.584 0.202 0.000 1.175 76 A CA 1.746 53.893 52.037 0.184 0.000 0.627 76 A CB -0.619 18.474 19.000 0.155 0.000 0.815 76 A HN 0.620 nan 8.150 nan 0.000 0.443 77 S N 0.023 115.794 115.700 0.119 0.000 2.382 77 S HA -0.093 4.378 4.470 0.001 0.000 0.228 77 S C 1.891 176.533 174.600 0.071 0.000 1.027 77 S CA 1.450 59.700 58.200 0.084 0.000 0.991 77 S CB -0.669 62.565 63.200 0.057 0.000 0.823 77 S HN 0.446 nan 8.310 nan 0.000 0.469 78 L N -0.545 120.733 121.223 0.092 0.000 2.109 78 L HA 0.093 4.434 4.340 0.001 0.000 0.207 78 L C 2.470 179.386 176.870 0.076 0.000 1.086 78 L CA 1.334 56.215 54.840 0.067 0.000 0.760 78 L CB -0.617 41.488 42.059 0.077 0.000 0.910 78 L HN 0.280 nan 8.230 nan 0.000 0.437 79 F N 1.551 121.495 119.950 -0.010 0.000 2.120 79 F HA -0.246 4.282 4.527 0.001 0.000 0.300 79 F C 2.064 177.808 175.800 -0.094 0.000 1.095 79 F CA 1.900 59.881 58.000 -0.032 0.000 1.249 79 F CB -0.022 38.981 39.000 0.004 0.000 0.995 79 F HN 0.044 nan 8.300 nan 0.000 0.480 80 I N -2.500 118.082 120.570 0.020 0.000 3.875 80 I HA 0.230 4.401 4.170 0.001 0.000 0.329 80 I C 0.556 176.528 176.117 -0.241 0.000 1.295 80 I CA 0.268 61.454 61.300 -0.190 0.000 1.129 80 I CB -0.733 37.145 38.000 -0.204 0.000 1.008 80 I HN 0.186 nan 8.210 nan 0.000 0.413 81 N N 1.943 120.550 118.700 -0.155 0.000 2.740 81 N HA -0.187 4.554 4.740 0.001 0.000 0.248 81 N C 0.000 175.409 175.510 -0.168 0.000 1.062 81 N CA 0.723 53.688 53.050 -0.142 0.000 0.704 81 N CB -0.914 37.482 38.487 -0.152 0.000 0.968 81 N HN 0.746 nan 8.380 nan 0.000 0.547 82 A N 0.086 122.814 122.820 -0.154 0.000 2.351 82 A HA 0.453 4.774 4.320 0.001 0.000 0.257 82 A C 1.374 178.955 177.584 -0.004 0.000 1.087 82 A CA 0.020 51.985 52.037 -0.119 0.000 0.798 82 A CB 0.506 19.508 19.000 0.002 0.000 1.033 82 A HN 0.496 nan 8.150 nan 0.000 0.488 83 R N 0.309 120.837 120.500 0.046 0.000 2.092 83 R HA -0.018 4.323 4.340 0.001 0.000 0.231 83 R C 0.598 176.926 176.300 0.046 0.000 1.119 83 R CA 1.494 57.617 56.100 0.038 0.000 0.970 83 R CB -0.203 30.123 30.300 0.044 0.000 0.864 83 R HN 0.824 nan 8.270 nan 0.000 0.440 84 S N -2.329 113.410 115.700 0.065 0.000 2.607 84 S HA 0.555 5.026 4.470 0.001 0.000 0.273 84 S C 0.398 175.024 174.600 0.044 0.000 1.148 84 S CA -0.488 57.742 58.200 0.049 0.000 0.833 84 S CB 1.915 65.140 63.200 0.042 0.000 1.130 84 S HN 0.030 nan 8.310 nan 0.000 0.470 85 A N 0.820 123.661 122.820 0.035 0.000 2.019 85 A HA 0.007 4.328 4.320 0.001 0.000 0.219 85 A C 1.642 179.191 177.584 -0.058 0.000 1.164 85 A CA 1.721 53.765 52.037 0.012 0.000 0.644 85 A CB -1.023 18.006 19.000 0.048 0.000 0.805 85 A HN 0.917 nan 8.150 nan 0.000 0.449 86 E N -0.193 119.967 120.200 -0.067 0.000 2.516 86 E HA -0.066 4.284 4.350 0.001 0.000 0.199 86 E C 1.245 177.742 176.600 -0.172 0.000 1.069 86 E CA 0.511 56.804 56.400 -0.178 0.000 0.876 86 E CB -0.003 29.630 29.700 -0.112 0.000 0.843 86 E HN 0.716 nan 8.360 nan 0.000 0.530 87 E N -0.182 119.960 120.200 -0.096 0.000 2.479 87 E HA 0.034 4.385 4.350 0.001 0.000 0.193 87 E C -0.554 175.976 176.600 -0.117 0.000 1.049 87 E CA -0.021 56.312 56.400 -0.113 0.000 0.870 87 E CB 0.432 30.140 29.700 0.012 0.000 0.944 87 E HN 0.053 nan 8.360 nan 0.000 0.492 88 L N 0.875 122.017 121.223 -0.135 0.000 2.341 88 L HA 0.291 4.631 4.340 0.001 0.000 0.278 88 L C -0.582 176.094 176.870 -0.323 0.000 1.005 88 L CA -0.691 54.043 54.840 -0.177 0.000 0.818 88 L CB 2.009 43.962 42.059 -0.177 0.000 1.259 88 L HN -0.255 nan 8.230 nan 0.000 0.418 89 V N 3.520 123.269 119.914 -0.276 0.000 2.459 89 V HA 0.423 4.544 4.120 0.001 0.000 0.295 89 V C -0.343 175.620 176.094 -0.219 0.000 1.029 89 V CA -0.667 61.501 62.300 -0.220 0.000 0.874 89 V CB 1.468 33.228 31.823 -0.105 0.000 0.985 89 V HN 0.353 nan 8.190 nan 0.000 0.438 90 F N 4.807 124.763 119.950 0.011 0.000 2.467 90 F HA 0.523 5.050 4.527 0.001 0.000 0.362 90 F C 0.520 176.341 175.800 0.034 0.000 1.090 90 F CA -0.048 57.957 58.000 0.009 0.000 1.202 90 F CB 1.111 40.132 39.000 0.034 0.000 1.113 90 F HN 0.387 nan 8.300 nan 0.000 0.541 91 V N 1.706 121.740 119.914 0.200 0.000 3.156 91 V HA 0.562 4.683 4.120 0.001 0.000 0.311 91 V C 0.801 176.968 176.094 0.122 0.000 1.208 91 V CA -1.190 61.198 62.300 0.146 0.000 1.063 91 V CB 1.826 33.704 31.823 0.092 0.000 1.098 91 V HN 0.700 nan 8.190 nan 0.000 0.452 92 R N 0.333 120.899 120.500 0.109 0.000 2.189 92 R HA 0.418 4.759 4.340 0.001 0.000 0.218 92 R C 0.691 177.041 176.300 0.085 0.000 1.074 92 R CA 1.423 57.577 56.100 0.090 0.000 0.991 92 R CB -0.101 30.250 30.300 0.084 0.000 0.883 92 R HN 1.376 nan 8.270 nan 0.000 0.457 93 G N -2.555 106.286 108.800 0.068 0.000 2.315 93 G HA2 -0.021 3.940 3.960 0.001 0.000 0.294 93 G HA3 -0.021 3.940 3.960 0.001 0.000 0.294 93 G C 0.035 174.946 174.900 0.018 0.000 1.300 93 G CA -0.163 44.975 45.100 0.064 0.000 0.843 93 G HN -0.056 nan 8.290 nan 0.000 0.527 94 T N 0.599 115.158 114.554 0.008 0.000 2.665 94 T HA -0.137 4.214 4.350 0.001 0.000 0.268 94 T C 2.625 177.303 174.700 -0.036 0.000 1.035 94 T CA 2.704 64.789 62.100 -0.025 0.000 1.151 94 T CB -0.555 68.290 68.868 -0.038 0.000 0.862 94 T HN 0.582 nan 8.240 nan 0.000 0.438 95 T N 1.476 116.019 114.554 -0.018 0.000 2.684 95 T HA -0.148 4.203 4.350 0.001 0.000 0.267 95 T C 1.910 176.590 174.700 -0.034 0.000 1.036 95 T CA 1.532 63.620 62.100 -0.021 0.000 1.148 95 T CB -0.297 68.588 68.868 0.028 0.000 0.863 95 T HN 0.546 nan 8.240 nan 0.000 0.436 96 E N 0.439 120.650 120.200 0.019 0.000 2.106 96 E HA -0.096 4.255 4.350 0.001 0.000 0.192 96 E C 2.482 179.064 176.600 -0.029 0.000 0.984 96 E CA 1.024 57.461 56.400 0.061 0.000 0.806 96 E CB -0.424 29.368 29.700 0.152 0.000 0.750 96 E HN 0.524 nan 8.360 nan 0.000 0.458 97 G N 1.391 110.161 108.800 -0.049 0.000 2.418 97 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 97 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 97 G C 1.589 176.369 174.900 -0.200 0.000 1.158 97 G CA 0.872 45.913 45.100 -0.098 0.000 0.771 97 G HN 0.245 nan 8.290 nan 0.000 0.545 98 I N 0.871 121.321 120.570 -0.200 0.000 2.226 98 I HA -0.184 3.986 4.170 0.001 0.000 0.245 98 I C 2.549 178.354 176.117 -0.520 0.000 1.100 98 I CA 0.846 61.964 61.300 -0.304 0.000 1.374 98 I CB -0.296 37.556 38.000 -0.247 0.000 1.057 98 I HN 0.137 nan 8.210 nan 0.000 0.413 99 N N 1.007 119.420 118.700 -0.477 0.000 2.166 99 N HA -0.184 4.557 4.740 0.001 0.000 0.186 99 N C 2.031 176.915 175.510 -1.044 0.000 1.019 99 N CA 1.244 53.915 53.050 -0.633 0.000 0.856 99 N CB -0.172 38.088 38.487 -0.378 0.000 0.993 99 N HN 0.357 nan 8.380 nan 0.000 0.426 100 L N 1.217 121.829 121.223 -1.019 0.000 1.994 100 L HA -0.155 4.185 4.340 0.001 0.000 0.208 100 L C 2.201 178.685 176.870 -0.644 0.000 1.071 100 L CA 1.062 55.277 54.840 -1.041 0.000 0.745 100 L CB -0.272 41.578 42.059 -0.349 0.000 0.892 100 L HN -0.113 nan 8.230 nan 0.000 0.431 101 V N 0.337 119.969 119.914 -0.470 0.000 2.287 101 V HA -0.339 3.782 4.120 0.001 0.000 0.248 101 V C 2.828 178.791 176.094 -0.218 0.000 1.053 101 V CA 1.850 63.926 62.300 -0.373 0.000 1.027 101 V CB -1.206 30.289 31.823 -0.546 0.000 0.646 101 V HN 0.623 nan 8.190 nan 0.000 0.447 102 A N 0.078 122.673 122.820 -0.375 0.000 1.940 102 A HA -0.280 4.040 4.320 0.001 0.000 0.219 102 A C 2.009 179.478 177.584 -0.192 0.000 1.176 102 A CA 2.578 54.445 52.037 -0.283 0.000 0.631 102 A CB -0.720 17.852 19.000 -0.713 0.000 0.814 102 A HN 0.700 nan 8.150 nan 0.000 0.446 103 N N -1.128 117.345 118.700 -0.378 0.000 2.176 103 N HA -0.058 4.683 4.740 0.001 0.000 0.187 103 N C 2.110 177.544 175.510 -0.128 0.000 1.043 103 N CA 1.306 54.192 53.050 -0.273 0.000 0.851 103 N CB -0.241 37.951 38.487 -0.492 0.000 1.018 103 N HN 0.404 nan 8.380 nan 0.000 0.436 104 S N -0.478 115.132 115.700 -0.151 0.000 2.348 104 S HA -0.172 4.299 4.470 0.001 0.000 0.221 104 S C 1.708 176.368 174.600 0.100 0.000 1.033 104 S CA 1.287 59.511 58.200 0.040 0.000 1.010 104 S CB -0.386 62.890 63.200 0.127 0.000 0.891 104 S HN 0.576 nan 8.310 nan 0.000 0.442 105 W N 1.515 122.776 121.300 -0.064 0.000 2.481 105 W HA 0.259 4.921 4.660 0.003 0.000 0.293 105 W C 2.312 178.841 176.519 0.017 0.000 1.201 105 W CA 0.879 58.228 57.345 0.007 0.000 1.328 105 W CB -0.831 28.632 29.460 0.006 0.000 1.112 105 W HN 0.335 nan 8.180 nan 0.000 0.546 106 G N 0.852 109.752 108.800 0.166 0.000 2.446 106 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 106 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 106 G C 1.364 176.186 174.900 -0.130 0.000 1.168 106 G CA 1.347 46.474 45.100 0.046 0.000 0.771 106 G HN 0.229 nan 8.290 nan 0.000 0.551 107 N N 0.960 119.610 118.700 -0.082 0.000 2.289 107 N HA -0.089 4.652 4.740 0.001 0.000 0.184 107 N C 2.431 177.869 175.510 -0.120 0.000 1.016 107 N CA 1.514 54.521 53.050 -0.071 0.000 0.872 107 N CB -0.169 38.304 38.487 -0.023 0.000 0.973 107 N HN 0.453 nan 8.380 nan 0.000 0.433 108 S N -0.991 114.595 115.700 -0.190 0.000 2.503 108 S HA 0.173 4.644 4.470 0.001 0.000 0.217 108 S C 1.154 175.569 174.600 -0.309 0.000 0.999 108 S CA 0.034 58.116 58.200 -0.196 0.000 0.914 108 S CB 0.068 63.183 63.200 -0.142 0.000 0.782 108 S HN 0.253 nan 8.310 nan 0.000 0.520 109 N N 0.370 118.743 118.700 -0.544 0.000 2.227 109 N HA 0.254 4.995 4.740 0.001 0.000 0.196 109 N C -0.920 174.337 175.510 -0.421 0.000 1.142 109 N CA 0.071 52.747 53.050 -0.623 0.000 0.887 109 N CB 1.176 38.842 38.487 -1.369 0.000 1.022 109 N HN 0.134 nan 8.380 nan 0.000 0.500 110 V N 1.752 121.481 119.914 -0.308 0.000 2.357 110 V HA 0.448 4.569 4.120 0.001 0.000 0.284 110 V C 0.016 176.060 176.094 -0.084 0.000 1.018 110 V CA -0.673 61.546 62.300 -0.136 0.000 0.841 110 V CB 1.322 33.115 31.823 -0.051 0.000 0.991 110 V HN 0.112 nan 8.190 nan 0.000 0.437 111 R N 2.476 122.943 120.500 -0.056 0.000 2.875 111 R HA 0.829 5.169 4.340 0.001 0.000 0.251 111 R C 0.057 176.345 176.300 -0.020 0.000 1.123 111 R CA -0.719 55.358 56.100 -0.037 0.000 1.064 111 R CB 1.319 31.597 30.300 -0.036 0.000 1.205 111 R HN 0.770 nan 8.270 nan 0.000 0.503 112 A N 0.397 123.208 122.820 -0.014 0.000 2.540 112 A HA 0.370 4.691 4.320 0.001 0.000 0.239 112 A C 1.177 178.757 177.584 -0.008 0.000 1.061 112 A CA 1.067 53.099 52.037 -0.008 0.000 0.758 112 A CB -0.744 18.252 19.000 -0.006 0.000 0.991 112 A HN 0.912 nan 8.150 nan 0.000 0.502 113 G N 2.041 110.837 108.800 -0.007 0.000 2.225 113 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 113 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 113 G C 0.082 174.977 174.900 -0.009 0.000 0.988 113 G CA 0.472 45.567 45.100 -0.007 0.000 0.625 113 G HN 0.816 nan 8.290 nan 0.000 0.527 114 D N 0.826 121.220 120.400 -0.010 0.000 2.433 114 D HA 0.536 5.177 4.640 0.001 0.000 0.255 114 D C 0.722 177.009 176.300 -0.022 0.000 1.226 114 D CA 0.491 54.484 54.000 -0.011 0.000 1.015 114 D CB 0.636 41.431 40.800 -0.008 0.000 1.091 114 D HN 0.750 nan 8.370 nan 0.000 0.527 115 N N -1.351 117.328 118.700 -0.036 0.000 2.357 115 N HA 0.644 5.385 4.740 0.001 0.000 0.284 115 N C -1.368 174.088 175.510 -0.091 0.000 1.236 115 N CA -0.716 52.294 53.050 -0.066 0.000 0.774 115 N CB 1.706 40.135 38.487 -0.097 0.000 1.534 115 N HN 0.250 nan 8.380 nan 0.000 0.478 116 I N 0.524 121.021 120.570 -0.122 0.000 2.545 116 I HA 0.428 4.599 4.170 0.001 0.000 0.292 116 I C -0.859 175.108 176.117 -0.251 0.000 1.040 116 I CA -0.906 60.281 61.300 -0.188 0.000 1.068 116 I CB 1.920 39.817 38.000 -0.171 0.000 1.251 116 I HN 0.451 nan 8.210 nan 0.000 0.424 117 I N 6.561 126.926 120.570 -0.342 0.000 2.404 117 I HA 0.496 4.667 4.170 0.001 0.000 0.293 117 I C -0.085 175.854 176.117 -0.296 0.000 0.992 117 I CA -0.520 60.575 61.300 -0.342 0.000 1.149 117 I CB 1.469 39.160 38.000 -0.516 0.000 1.315 117 I HN 0.478 nan 8.210 nan 0.000 0.446 118 I N 2.120 122.568 120.570 -0.203 0.000 3.516 118 I HA 0.785 4.955 4.170 0.001 0.000 0.297 118 I C -0.144 175.921 176.117 -0.087 0.000 1.139 118 I CA -0.660 60.558 61.300 -0.136 0.000 1.020 118 I CB 2.069 40.033 38.000 -0.060 0.000 1.341 118 I HN 0.550 nan 8.210 nan 0.000 0.490 119 S N -0.448 115.226 115.700 -0.043 0.000 2.677 119 S HA 0.334 4.805 4.470 0.001 0.000 0.304 119 S C 0.221 174.804 174.600 -0.027 0.000 1.108 119 S CA -0.572 57.603 58.200 -0.042 0.000 0.944 119 S CB 1.855 65.034 63.200 -0.035 0.000 1.127 119 S HN 0.828 nan 8.310 nan 0.000 0.511 120 Q N -0.031 119.736 119.800 -0.056 0.000 2.432 120 Q HA 0.100 4.441 4.340 0.001 0.000 0.205 120 Q C 1.611 177.588 176.000 -0.038 0.000 0.945 120 Q CA 0.928 56.698 55.803 -0.055 0.000 0.924 120 Q CB -0.297 28.369 28.738 -0.120 0.000 1.016 120 Q HN 0.887 nan 8.270 nan 0.000 0.503 121 M N -1.097 118.484 119.600 -0.031 0.000 2.428 121 M HA 0.272 4.753 4.480 0.001 0.000 0.239 121 M C -0.418 175.908 176.300 0.043 0.000 1.121 121 M CA -0.095 55.209 55.300 0.007 0.000 1.019 121 M CB 0.469 33.073 32.600 0.006 0.000 1.485 121 M HN -0.238 nan 8.290 nan 0.000 0.484 122 E N 2.218 122.452 120.200 0.056 0.000 2.415 122 E HA -0.005 4.346 4.350 0.001 0.000 0.262 122 E C -0.349 176.327 176.600 0.127 0.000 1.038 122 E CA 0.191 56.653 56.400 0.103 0.000 0.921 122 E CB 0.305 30.079 29.700 0.124 0.000 0.950 122 E HN 0.296 nan 8.360 nan 0.000 0.438 123 H N 2.032 121.122 119.070 0.034 0.000 2.679 123 H HA 0.022 4.578 4.556 0.001 0.000 0.369 123 H C 0.928 176.293 175.328 0.061 0.000 1.178 123 H CA 0.601 56.643 56.048 -0.012 0.000 1.419 123 H CB 0.509 30.273 29.762 0.005 0.000 1.458 123 H HN 0.596 nan 8.280 nan 0.000 0.605 124 H N 2.413 121.463 119.070 -0.033 0.000 2.426 124 H HA -0.163 4.394 4.556 0.002 0.000 0.298 124 H C 1.979 177.412 175.328 0.175 0.000 1.107 124 H CA 1.034 57.109 56.048 0.045 0.000 1.298 124 H CB 0.294 30.018 29.762 -0.063 0.000 1.377 124 H HN 0.702 nan 8.280 nan 0.000 0.519 125 A N 1.135 124.274 122.820 0.533 0.000 1.978 125 A HA -0.208 4.113 4.320 0.001 0.000 0.220 125 A C 1.925 179.562 177.584 0.089 0.000 1.170 125 A CA 1.796 53.961 52.037 0.213 0.000 0.636 125 A CB -0.199 18.842 19.000 0.069 0.000 0.810 125 A HN 0.311 nan 8.150 nan 0.000 0.448 126 N N -1.169 117.640 118.700 0.181 0.000 2.320 126 N HA 0.345 5.085 4.740 0.001 0.000 0.237 126 N C 0.573 176.296 175.510 0.356 0.000 1.129 126 N CA 0.164 53.366 53.050 0.253 0.000 0.854 126 N CB -0.026 38.605 38.487 0.240 0.000 1.083 126 N HN 0.523 nan 8.380 nan 0.000 0.504 127 I N -2.163 118.544 120.570 0.228 0.000 3.746 127 I HA 0.019 4.190 4.170 0.001 0.000 0.262 127 I C 1.556 177.734 176.117 0.103 0.000 1.153 127 I CA 0.137 61.575 61.300 0.231 0.000 1.395 127 I CB 0.007 38.110 38.000 0.171 0.000 1.589 127 I HN -0.169 nan 8.210 nan 0.000 0.441 128 V N 2.327 122.244 119.914 0.004 0.000 2.332 128 V HA -0.148 3.973 4.120 0.001 0.000 0.248 128 V C -0.665 175.343 176.094 -0.144 0.000 1.055 128 V CA 2.241 64.505 62.300 -0.060 0.000 1.038 128 V CB -1.957 29.831 31.823 -0.058 0.000 0.651 128 V HN 0.274 nan 8.190 nan 0.000 0.450 129 P HA -0.132 nan 4.420 nan 0.000 0.218 129 P C 1.191 178.204 177.300 -0.477 0.000 1.149 129 P CA 1.501 64.298 63.100 -0.504 0.000 0.817 129 P CB -0.108 31.099 31.700 -0.821 0.000 0.785 130 W N -0.421 120.857 121.300 -0.038 0.000 2.476 130 W HA 0.034 4.695 4.660 0.001 0.000 0.281 130 W C 2.453 178.955 176.519 -0.028 0.000 1.230 130 W CA 0.081 57.405 57.345 -0.034 0.000 1.287 130 W CB -0.834 28.606 29.460 -0.033 0.000 1.108 130 W HN -0.024 nan 8.180 nan 0.000 0.567 131 Q N 0.314 120.191 119.800 0.129 0.000 2.079 131 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 131 Q C 2.174 178.192 176.000 0.030 0.000 0.974 131 Q CA 1.646 57.488 55.803 0.064 0.000 0.840 131 Q CB -0.419 28.334 28.738 0.024 0.000 0.898 131 Q HN 0.395 nan 8.270 nan 0.000 0.430 132 M N 0.041 119.636 119.600 -0.008 0.000 2.099 132 M HA -0.163 4.318 4.480 0.001 0.000 0.262 132 M C 2.181 178.482 176.300 0.002 0.000 1.067 132 M CA 1.033 56.322 55.300 -0.018 0.000 1.124 132 M CB -0.328 32.242 32.600 -0.050 0.000 1.353 132 M HN 0.200 nan 8.290 nan 0.000 0.410 133 L N 0.220 121.452 121.223 0.015 0.000 2.012 133 L HA -0.192 4.149 4.340 0.001 0.000 0.210 133 L C 2.335 179.244 176.870 0.063 0.000 1.073 133 L CA 1.917 56.788 54.840 0.053 0.000 0.748 133 L CB -0.829 41.314 42.059 0.140 0.000 0.891 133 L HN 0.345 nan 8.230 nan 0.000 0.431 134 C N -0.325 119.024 119.300 0.082 0.000 2.413 134 C HA -0.141 4.319 4.460 0.001 0.000 0.276 134 C C 3.011 178.019 174.990 0.030 0.000 1.248 134 C CA 0.772 59.824 59.018 0.057 0.000 1.742 134 C CB -1.640 26.135 27.740 0.059 0.000 2.017 134 C HN 0.746 nan 8.230 nan 0.000 0.481 135 A N 0.240 123.075 122.820 0.025 0.000 1.930 135 A HA -0.160 4.161 4.320 0.001 0.000 0.217 135 A C 2.234 179.825 177.584 0.012 0.000 1.175 135 A CA 1.297 53.342 52.037 0.013 0.000 0.627 135 A CB -0.493 18.512 19.000 0.008 0.000 0.815 135 A HN 0.667 nan 8.150 nan 0.000 0.443 136 R N -0.605 119.903 120.500 0.013 0.000 2.075 136 R HA -0.093 4.248 4.340 0.001 0.000 0.232 136 R C 1.850 178.155 176.300 0.008 0.000 1.126 136 R CA 1.762 57.869 56.100 0.011 0.000 0.963 136 R CB -0.371 29.936 30.300 0.012 0.000 0.858 136 R HN 0.602 nan 8.270 nan 0.000 0.435 137 V N -3.548 116.371 119.914 0.009 0.000 3.621 137 V HA 0.425 4.546 4.120 0.001 0.000 0.285 137 V C 0.851 176.946 176.094 0.001 0.000 1.346 137 V CA 0.489 62.790 62.300 0.001 0.000 1.104 137 V CB 0.416 32.236 31.823 -0.006 0.000 0.913 137 V HN 0.415 nan 8.190 nan 0.000 0.432 138 G N 0.217 109.020 108.800 0.004 0.000 2.182 138 G HA2 0.008 3.969 3.960 0.001 0.000 0.248 138 G HA3 0.008 3.969 3.960 0.001 0.000 0.248 138 G C 0.254 175.154 174.900 0.001 0.000 1.042 138 G CA 0.410 45.511 45.100 0.002 0.000 0.775 138 G HN 1.584 nan 8.290 nan 0.000 0.501 139 A N -0.804 122.019 122.820 0.005 0.000 2.248 139 A HA 0.865 5.186 4.320 0.001 0.000 0.316 139 A C 0.316 177.900 177.584 -0.000 0.000 1.101 139 A CA 0.137 52.175 52.037 0.002 0.000 0.875 139 A CB 0.971 19.976 19.000 0.008 0.000 1.207 139 A HN 0.673 nan 8.150 nan 0.000 0.504 140 E N -0.299 119.894 120.200 -0.012 0.000 2.191 140 E HA 0.490 4.841 4.350 0.001 0.000 0.274 140 E C -1.822 174.761 176.600 -0.029 0.000 0.948 140 E CA -0.662 55.726 56.400 -0.020 0.000 0.802 140 E CB 1.296 30.978 29.700 -0.031 0.000 1.137 140 E HN 0.454 nan 8.360 nan 0.000 0.397 141 L N 4.918 126.127 121.223 -0.023 0.000 2.262 141 L HA 0.408 4.749 4.340 0.001 0.000 0.288 141 L C -0.759 176.077 176.870 -0.057 0.000 1.035 141 L CA -0.067 54.755 54.840 -0.030 0.000 0.820 141 L CB 0.669 42.735 42.059 0.012 0.000 1.204 141 L HN 0.528 nan 8.230 nan 0.000 0.424 142 R N 3.408 123.847 120.500 -0.101 0.000 2.668 142 R HA 0.799 5.139 4.340 0.001 0.000 0.279 142 R C -1.305 174.927 176.300 -0.114 0.000 0.976 142 R CA -1.005 55.029 56.100 -0.110 0.000 0.978 142 R CB 2.101 32.311 30.300 -0.151 0.000 1.133 142 R HN 0.394 nan 8.270 nan 0.000 0.484 143 V N 3.752 123.613 119.914 -0.089 0.000 2.443 143 V HA 0.335 4.456 4.120 0.001 0.000 0.293 143 V C 0.027 176.075 176.094 -0.076 0.000 1.021 143 V CA -0.769 61.486 62.300 -0.076 0.000 0.848 143 V CB 1.620 33.415 31.823 -0.046 0.000 0.998 143 V HN 0.613 nan 8.190 nan 0.000 0.424 144 I N 8.087 128.609 120.570 -0.081 0.000 2.505 144 I HA 0.221 4.392 4.170 0.001 0.000 0.287 144 I C -1.898 174.172 176.117 -0.078 0.000 1.104 144 I CA -1.333 59.927 61.300 -0.066 0.000 1.387 144 I CB 0.884 38.853 38.000 -0.052 0.000 1.404 144 I HN 0.406 nan 8.210 nan 0.000 0.528 145 P HA 0.259 nan 4.420 nan 0.000 0.274 145 P C -0.618 176.568 177.300 -0.191 0.000 1.246 145 P CA -0.385 62.643 63.100 -0.120 0.000 0.795 145 P CB 0.971 32.633 31.700 -0.063 0.000 1.006 146 L N 1.274 122.264 121.223 -0.388 0.000 2.375 146 L HA 0.361 4.702 4.340 0.001 0.000 0.268 146 L C 0.916 177.564 176.870 -0.369 0.000 1.058 146 L CA -0.585 53.945 54.840 -0.516 0.000 0.803 146 L CB 0.610 42.001 42.059 -1.112 0.000 1.212 146 L HN 0.357 nan 8.230 nan 0.000 0.451 147 N N 0.909 119.501 118.700 -0.181 0.000 2.472 147 N HA 0.282 5.023 4.740 0.001 0.000 0.289 147 N C -1.953 173.626 175.510 0.116 0.000 1.156 147 N CA -1.241 51.814 53.050 0.008 0.000 0.940 147 N CB 1.252 39.753 38.487 0.023 0.000 1.200 147 N HN 0.319 nan 8.380 nan 0.000 0.511 148 P HA -0.166 nan 4.420 nan 0.000 0.218 148 P C 0.221 177.722 177.300 0.335 0.000 1.148 148 P CA 1.198 64.484 63.100 0.309 0.000 0.822 148 P CB 0.020 31.840 31.700 0.199 0.000 0.784 149 D N -1.584 118.938 120.400 0.204 0.000 2.352 149 D HA 0.063 4.704 4.640 0.001 0.000 0.232 149 D C 1.318 177.730 176.300 0.188 0.000 1.055 149 D CA 0.546 54.649 54.000 0.172 0.000 0.891 149 D CB -1.125 39.732 40.800 0.095 0.000 0.897 149 D HN 0.227 nan 8.370 nan 0.000 0.529 150 G N 0.051 108.993 108.800 0.237 0.000 2.143 150 G HA2 -0.251 3.709 3.960 0.001 0.000 0.249 150 G HA3 -0.251 3.709 3.960 0.001 0.000 0.249 150 G C 0.390 175.332 174.900 0.070 0.000 0.981 150 G CA 0.559 45.778 45.100 0.197 0.000 0.665 150 G HN 0.809 nan 8.290 nan 0.000 0.528 151 T N -1.199 113.375 114.554 0.034 0.000 2.943 151 T HA 0.747 5.098 4.350 0.001 0.000 0.284 151 T C 0.584 175.263 174.700 -0.035 0.000 1.015 151 T CA -0.972 61.132 62.100 0.007 0.000 1.042 151 T CB 2.099 70.977 68.868 0.017 0.000 1.055 151 T HN 0.485 nan 8.240 nan 0.000 0.500 152 L N 1.532 122.736 121.223 -0.032 0.000 2.439 152 L HA 0.238 4.579 4.340 0.001 0.000 0.269 152 L C 1.123 177.972 176.870 -0.036 0.000 1.179 152 L CA -0.483 54.327 54.840 -0.049 0.000 0.828 152 L CB 0.351 42.393 42.059 -0.028 0.000 1.106 152 L HN 0.703 nan 8.230 nan 0.000 0.467 153 Q N 2.787 122.560 119.800 -0.045 0.000 2.664 153 Q HA 0.120 4.460 4.340 0.001 0.000 0.223 153 Q C 0.875 176.871 176.000 -0.007 0.000 1.298 153 Q CA -0.174 55.615 55.803 -0.023 0.000 0.965 153 Q CB 0.378 29.100 28.738 -0.026 0.000 1.510 153 Q HN 0.613 nan 8.270 nan 0.000 0.567 154 L N 1.119 122.343 121.223 0.001 0.000 2.362 154 L HA -0.178 4.163 4.340 0.001 0.000 0.219 154 L C 1.364 178.245 176.870 0.019 0.000 1.134 154 L CA 0.745 55.593 54.840 0.013 0.000 0.807 154 L CB -0.052 42.012 42.059 0.008 0.000 0.927 154 L HN 0.438 nan 8.230 nan 0.000 0.447 155 E N -0.362 119.846 120.200 0.013 0.000 2.338 155 E HA -0.155 4.196 4.350 0.001 0.000 0.197 155 E C 2.099 178.712 176.600 0.022 0.000 1.007 155 E CA 1.447 57.857 56.400 0.016 0.000 0.849 155 E CB -0.288 29.419 29.700 0.012 0.000 0.774 155 E HN 0.496 nan 8.360 nan 0.000 0.506 156 T N -1.816 112.750 114.554 0.020 0.000 3.113 156 T HA 0.071 4.422 4.350 0.001 0.000 0.256 156 T C 1.711 176.435 174.700 0.041 0.000 1.131 156 T CA 0.078 62.190 62.100 0.019 0.000 1.074 156 T CB -0.201 68.668 68.868 0.002 0.000 0.944 156 T HN 0.073 nan 8.240 nan 0.000 0.516 157 L N 0.878 122.145 121.223 0.074 0.000 2.042 157 L HA 0.004 4.344 4.340 0.001 0.000 0.210 157 L C -0.377 176.598 176.870 0.175 0.000 1.076 157 L CA 1.333 56.270 54.840 0.161 0.000 0.749 157 L CB -1.804 40.371 42.059 0.192 0.000 0.893 157 L HN 0.244 nan 8.230 nan 0.000 0.432 158 P HA -0.161 nan 4.420 nan 0.000 0.218 158 P C 1.653 178.998 177.300 0.075 0.000 1.148 158 P CA 1.766 64.925 63.100 0.099 0.000 0.822 158 P CB -0.212 31.527 31.700 0.066 0.000 0.784 159 T N -3.866 110.716 114.554 0.047 0.000 3.014 159 T HA 0.044 4.395 4.350 0.001 0.000 0.263 159 T C 1.700 176.394 174.700 -0.009 0.000 1.078 159 T CA 0.660 62.771 62.100 0.018 0.000 1.135 159 T CB -0.982 67.889 68.868 0.006 0.000 0.895 159 T HN 0.032 nan 8.240 nan 0.000 0.480 160 L N -1.417 119.795 121.223 -0.018 0.000 2.202 160 L HA 0.395 4.735 4.340 0.001 0.000 0.205 160 L C 0.521 177.264 176.870 -0.212 0.000 1.083 160 L CA 0.094 54.858 54.840 -0.127 0.000 0.790 160 L CB -0.268 41.684 42.059 -0.177 0.000 0.942 160 L HN 0.151 nan 8.230 nan 0.000 0.452 161 F N 1.348 121.187 119.950 -0.186 0.000 2.427 161 F HA 0.200 4.728 4.527 0.001 0.000 0.352 161 F C 0.335 175.913 175.800 -0.369 0.000 1.100 161 F CA -0.547 57.225 58.000 -0.379 0.000 1.191 161 F CB 0.731 39.338 39.000 -0.654 0.000 1.128 161 F HN 0.126 nan 8.300 nan 0.000 0.533 162 D N 0.278 120.597 120.400 -0.135 0.000 2.895 162 D HA 0.125 4.766 4.640 0.001 0.000 0.320 162 D C 0.355 176.701 176.300 0.078 0.000 1.249 162 D CA -0.653 53.347 54.000 0.000 0.000 0.997 162 D CB 0.134 40.941 40.800 0.012 0.000 1.430 162 D HN 0.326 nan 8.370 nan 0.000 0.558 163 E N -0.057 120.212 120.200 0.114 0.000 2.347 163 E HA -0.102 4.249 4.350 0.001 0.000 0.196 163 E C 0.691 177.342 176.600 0.085 0.000 1.008 163 E CA 0.810 57.285 56.400 0.126 0.000 0.852 163 E CB -0.222 29.535 29.700 0.096 0.000 0.783 163 E HN 0.330 nan 8.360 nan 0.000 0.505 164 K N 1.024 121.452 120.400 0.046 0.000 2.404 164 K HA 0.128 4.449 4.320 0.001 0.000 0.194 164 K C 0.121 176.732 176.600 0.017 0.000 1.023 164 K CA 0.132 56.436 56.287 0.027 0.000 1.094 164 K CB 0.296 32.799 32.500 0.005 0.000 0.841 164 K HN 0.014 nan 8.250 nan 0.000 0.523 165 T N 2.679 117.241 114.554 0.013 0.000 2.769 165 T HA 0.137 4.488 4.350 0.001 0.000 0.293 165 T C 1.191 175.933 174.700 0.071 0.000 0.931 165 T CA -0.081 62.004 62.100 -0.025 0.000 1.139 165 T CB 0.882 69.677 68.868 -0.121 0.000 0.881 165 T HN -0.020 nan 8.240 nan 0.000 0.532 166 R N 1.664 122.208 120.500 0.073 0.000 2.206 166 R HA 0.328 4.669 4.340 0.001 0.000 0.198 166 R C 0.055 176.520 176.300 0.276 0.000 0.986 166 R CA 0.081 56.300 56.100 0.199 0.000 1.029 166 R CB -0.176 30.236 30.300 0.188 0.000 0.966 166 R HN 0.476 nan 8.270 nan 0.000 0.487 167 L N -0.020 121.262 121.223 0.099 0.000 2.506 167 L HA 0.457 4.798 4.340 0.001 0.000 0.257 167 L C -1.982 174.783 176.870 -0.176 0.000 0.964 167 L CA -1.022 53.804 54.840 -0.022 0.000 0.836 167 L CB 2.044 44.049 42.059 -0.090 0.000 1.384 167 L HN -0.132 nan 8.230 nan 0.000 0.410 168 L N 4.226 125.359 121.223 -0.150 0.000 2.298 168 L HA 0.922 5.263 4.340 0.001 0.000 0.284 168 L C -0.789 175.935 176.870 -0.242 0.000 1.013 168 L CA -0.144 54.594 54.840 -0.169 0.000 0.824 168 L CB 1.231 43.320 42.059 0.050 0.000 1.221 168 L HN 0.771 nan 8.230 nan 0.000 0.418 169 A N 5.916 128.526 122.820 -0.350 0.000 2.285 169 A HA 0.770 5.091 4.320 0.001 0.000 0.310 169 A C -1.071 176.435 177.584 -0.130 0.000 1.266 169 A CA -0.383 51.467 52.037 -0.312 0.000 0.832 169 A CB 0.514 19.101 19.000 -0.688 0.000 1.163 169 A HN 0.724 nan 8.150 nan 0.000 0.499 170 I N 1.494 122.032 120.570 -0.053 0.000 2.722 170 I HA 0.501 4.672 4.170 0.001 0.000 0.295 170 I C 0.060 176.178 176.117 0.002 0.000 1.161 170 I CA 0.178 61.465 61.300 -0.021 0.000 1.032 170 I CB 2.453 40.437 38.000 -0.027 0.000 1.244 170 I HN 0.514 nan 8.210 nan 0.000 0.421 171 T N 4.426 118.997 114.554 0.028 0.000 2.869 171 T HA 0.199 4.550 4.350 0.001 0.000 0.295 171 T C 0.973 175.729 174.700 0.093 0.000 0.987 171 T CA 0.545 62.676 62.100 0.051 0.000 1.109 171 T CB 0.286 69.193 68.868 0.064 0.000 0.932 171 T HN 0.745 nan 8.240 nan 0.000 0.518 172 H N 2.974 122.036 119.070 -0.013 0.000 2.307 172 H HA 0.250 4.807 4.556 0.001 0.000 0.303 172 H C 0.213 175.571 175.328 0.050 0.000 1.073 172 H CA 0.779 56.847 56.048 0.033 0.000 1.338 172 H CB 0.414 30.207 29.762 0.052 0.000 1.389 172 H HN 0.313 nan 8.280 nan 0.000 0.503 173 V N 0.823 120.837 119.914 0.167 0.000 2.577 173 V HA 0.100 4.221 4.120 0.001 0.000 0.303 173 V C -0.460 175.669 176.094 0.057 0.000 1.042 173 V CA -0.775 61.572 62.300 0.077 0.000 0.872 173 V CB 1.623 33.447 31.823 0.002 0.000 0.998 173 V HN 0.336 nan 8.190 nan 0.000 0.423 174 S N 3.673 119.403 115.700 0.051 0.000 2.533 174 S HA 0.036 4.507 4.470 0.001 0.000 0.282 174 S C 1.449 176.071 174.600 0.036 0.000 1.304 174 S CA 0.011 58.240 58.200 0.048 0.000 1.063 174 S CB 0.321 63.547 63.200 0.043 0.000 0.881 174 S HN 0.935 nan 8.310 nan 0.000 0.493 175 N N 4.510 123.243 118.700 0.055 0.000 2.512 175 N HA -0.071 4.670 4.740 0.001 0.000 0.183 175 N C 0.999 176.503 175.510 -0.010 0.000 1.073 175 N CA 0.831 53.911 53.050 0.050 0.000 0.911 175 N CB -0.155 38.407 38.487 0.125 0.000 0.964 175 N HN 0.408 nan 8.380 nan 0.000 0.447 176 V N 0.338 120.235 119.914 -0.029 0.000 2.854 176 V HA 0.145 4.266 4.120 0.001 0.000 0.236 176 V C 2.290 178.343 176.094 -0.070 0.000 1.157 176 V CA 0.269 62.501 62.300 -0.114 0.000 1.187 176 V CB -0.102 31.662 31.823 -0.098 0.000 0.949 176 V HN 0.068 nan 8.190 nan 0.000 0.488 177 L N 0.524 121.742 121.223 -0.009 0.000 2.270 177 L HA 0.325 4.666 4.340 0.001 0.000 0.210 177 L C 1.902 178.774 176.870 0.002 0.000 1.104 177 L CA 1.195 56.047 54.840 0.020 0.000 0.804 177 L CB -0.429 41.671 42.059 0.070 0.000 0.937 177 L HN 0.574 nan 8.230 nan 0.000 0.450 178 G N -0.119 108.674 108.800 -0.010 0.000 2.179 178 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 178 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 178 G C 0.383 175.275 174.900 -0.015 0.000 0.977 178 G CA 0.306 45.385 45.100 -0.036 0.000 0.641 178 G HN 0.276 nan 8.290 nan 0.000 0.533 179 T N 0.771 115.335 114.554 0.016 0.000 2.902 179 T HA 0.380 4.731 4.350 0.001 0.000 0.301 179 T C 0.304 175.034 174.700 0.050 0.000 1.012 179 T CA 0.733 62.852 62.100 0.031 0.000 1.151 179 T CB 1.602 70.494 68.868 0.041 0.000 0.946 179 T HN 0.485 nan 8.240 nan 0.000 0.542 180 E N 3.461 123.699 120.200 0.063 0.000 2.109 180 E HA 0.145 4.496 4.350 0.001 0.000 0.278 180 E C -0.269 176.398 176.600 0.112 0.000 0.954 180 E CA -0.827 55.647 56.400 0.124 0.000 0.779 180 E CB 0.425 30.216 29.700 0.152 0.000 1.093 180 E HN 0.439 nan 8.360 nan 0.000 0.401 181 N N 4.731 123.505 118.700 0.124 0.000 2.503 181 N HA 0.163 4.904 4.740 0.001 0.000 0.267 181 N C -2.197 173.341 175.510 0.046 0.000 1.214 181 N CA -1.452 51.637 53.050 0.066 0.000 0.959 181 N CB 0.927 39.441 38.487 0.045 0.000 1.142 181 N HN 0.449 nan 8.380 nan 0.000 0.455 182 P HA 0.132 nan 4.420 nan 0.000 0.230 182 P C 0.851 178.130 177.300 -0.035 0.000 1.791 182 P CA -0.003 63.093 63.100 -0.008 0.000 1.020 182 P CB -0.119 31.575 31.700 -0.010 0.000 1.977 183 L N 1.303 122.490 121.223 -0.060 0.000 2.012 183 L HA -0.222 4.119 4.340 0.001 0.000 0.210 183 L C 2.614 179.428 176.870 -0.093 0.000 1.073 183 L CA 1.938 56.719 54.840 -0.097 0.000 0.748 183 L CB -1.167 40.780 42.059 -0.186 0.000 0.891 183 L HN 0.157 nan 8.230 nan 0.000 0.431 184 A N 0.105 122.875 122.820 -0.083 0.000 1.908 184 A HA -0.252 4.069 4.320 0.001 0.000 0.218 184 A C 2.128 179.660 177.584 -0.086 0.000 1.181 184 A CA 2.084 54.073 52.037 -0.079 0.000 0.627 184 A CB -0.471 18.493 19.000 -0.061 0.000 0.818 184 A HN 0.405 nan 8.150 nan 0.000 0.445 185 E N -0.454 119.702 120.200 -0.073 0.000 2.072 185 E HA -0.096 4.255 4.350 0.001 0.000 0.191 185 E C 2.086 178.628 176.600 -0.097 0.000 0.985 185 E CA 1.503 57.858 56.400 -0.075 0.000 0.801 185 E CB -0.353 29.315 29.700 -0.054 0.000 0.750 185 E HN 0.691 nan 8.360 nan 0.000 0.452 186 M N -0.183 119.365 119.600 -0.086 0.000 2.159 186 M HA -0.090 4.391 4.480 0.001 0.000 0.263 186 M C 2.036 178.243 176.300 -0.156 0.000 1.063 186 M CA 1.223 56.468 55.300 -0.092 0.000 1.110 186 M CB -0.253 32.327 32.600 -0.033 0.000 1.374 186 M HN 0.088 nan 8.290 nan 0.000 0.411 187 I N -0.347 120.112 120.570 -0.186 0.000 2.315 187 I HA -0.223 3.948 4.170 0.001 0.000 0.248 187 I C 2.334 178.203 176.117 -0.414 0.000 1.117 187 I CA 1.169 62.266 61.300 -0.339 0.000 1.404 187 I CB -0.614 37.200 38.000 -0.311 0.000 1.071 187 I HN 0.282 nan 8.210 nan 0.000 0.419 188 T N 1.345 115.760 114.554 -0.231 0.000 2.684 188 T HA -0.202 4.148 4.350 0.001 0.000 0.267 188 T C 1.875 176.477 174.700 -0.164 0.000 1.036 188 T CA 1.478 63.490 62.100 -0.147 0.000 1.148 188 T CB -0.344 68.466 68.868 -0.096 0.000 0.863 188 T HN 0.188 nan 8.240 nan 0.000 0.436 189 L N 1.418 122.512 121.223 -0.215 0.000 1.989 189 L HA -0.006 4.335 4.340 0.001 0.000 0.211 189 L C 2.652 179.300 176.870 -0.371 0.000 1.071 189 L CA 2.129 56.796 54.840 -0.289 0.000 0.749 189 L CB -1.085 40.772 42.059 -0.336 0.000 0.890 189 L HN 0.228 nan 8.230 nan 0.000 0.431 190 A N -1.287 121.276 122.820 -0.429 0.000 1.883 190 A HA -0.297 4.024 4.320 0.001 0.000 0.217 190 A C 2.176 179.794 177.584 0.057 0.000 1.186 190 A CA 2.114 54.008 52.037 -0.238 0.000 0.624 190 A CB -1.284 17.701 19.000 -0.025 0.000 0.822 190 A HN 0.760 nan 8.150 nan 0.000 0.444 191 H N -0.916 118.132 119.070 -0.037 0.000 2.457 191 H HA -0.093 4.463 4.556 0.001 0.000 0.294 191 H C 2.260 177.560 175.328 -0.048 0.000 1.064 191 H CA 1.017 57.053 56.048 -0.020 0.000 1.330 191 H CB 0.038 29.777 29.762 -0.037 0.000 1.395 191 H HN 0.641 nan 8.280 nan 0.000 0.541 192 Q N 0.033 119.827 119.800 -0.010 0.000 2.170 192 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 192 Q C 1.005 176.869 176.000 -0.226 0.000 0.976 192 Q CA 1.226 56.935 55.803 -0.157 0.000 0.858 192 Q CB 0.060 28.637 28.738 -0.268 0.000 0.907 192 Q HN 0.711 nan 8.270 nan 0.000 0.433 193 H N -1.501 117.572 119.070 0.005 0.000 2.526 193 H HA 0.203 4.759 4.556 0.001 0.000 0.274 193 H C 1.034 176.422 175.328 0.099 0.000 0.999 193 H CA 0.468 56.555 56.048 0.064 0.000 1.157 193 H CB 0.569 30.414 29.762 0.138 0.000 1.407 193 H HN 0.410 nan 8.280 nan 0.000 0.568 194 G N 0.088 108.995 108.800 0.179 0.000 2.162 194 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 194 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 194 G C 0.469 175.504 174.900 0.225 0.000 0.976 194 G CA 0.179 45.376 45.100 0.160 0.000 0.655 194 G HN 0.688 nan 8.290 nan 0.000 0.533 195 A N -0.211 122.786 122.820 0.294 0.000 2.316 195 A HA 0.717 5.038 4.320 0.001 0.000 0.284 195 A C 0.556 178.319 177.584 0.298 0.000 1.115 195 A CA -0.165 52.054 52.037 0.303 0.000 0.812 195 A CB 0.727 19.945 19.000 0.362 0.000 1.064 195 A HN 0.187 nan 8.150 nan 0.000 0.489 196 K N 0.294 120.825 120.400 0.217 0.000 2.090 196 K HA 0.621 4.942 4.320 0.001 0.000 0.249 196 K C -0.871 175.766 176.600 0.061 0.000 0.995 196 K CA -0.531 55.819 56.287 0.105 0.000 0.914 196 K CB 1.556 33.987 32.500 -0.116 0.000 1.057 196 K HN 0.355 nan 8.250 nan 0.000 0.462 197 V N 2.172 122.111 119.914 0.043 0.000 2.531 197 V HA 0.360 4.481 4.120 0.001 0.000 0.301 197 V C -0.538 175.634 176.094 0.130 0.000 1.034 197 V CA -0.992 61.323 62.300 0.026 0.000 0.865 197 V CB 1.779 33.580 31.823 -0.037 0.000 0.995 197 V HN 0.598 nan 8.190 nan 0.000 0.424 198 L N 5.810 127.101 121.223 0.112 0.000 2.295 198 L HA 0.754 5.095 4.340 0.001 0.000 0.285 198 L C -0.812 176.091 176.870 0.055 0.000 1.035 198 L CA -0.282 54.667 54.840 0.181 0.000 0.806 198 L CB 1.597 43.692 42.059 0.060 0.000 1.214 198 L HN 0.476 nan 8.230 nan 0.000 0.426 199 V N 3.872 123.809 119.914 0.039 0.000 2.398 199 V HA 0.256 4.377 4.120 0.001 0.000 0.286 199 V C -0.505 175.446 176.094 -0.238 0.000 1.026 199 V CA -0.609 61.631 62.300 -0.100 0.000 0.868 199 V CB 1.549 33.295 31.823 -0.128 0.000 0.982 199 V HN 0.700 nan 8.190 nan 0.000 0.443 200 D N 4.042 124.357 120.400 -0.141 0.000 2.393 200 D HA 0.281 4.922 4.640 0.001 0.000 0.232 200 D C 0.896 177.092 176.300 -0.173 0.000 1.192 200 D CA -0.090 53.833 54.000 -0.128 0.000 0.882 200 D CB 1.384 42.172 40.800 -0.021 0.000 1.038 200 D HN 0.652 nan 8.370 nan 0.000 0.499 201 G N 2.561 111.160 108.800 -0.335 0.000 3.523 201 G HA2 0.273 4.234 3.960 0.001 0.000 0.270 201 G HA3 0.273 4.234 3.960 0.001 0.000 0.270 201 G C 1.256 176.168 174.900 0.020 0.000 1.134 201 G CA 0.301 45.305 45.100 -0.160 0.000 0.825 201 G HN 0.548 nan 8.290 nan 0.000 0.534 202 A N 0.327 123.148 122.820 0.001 0.000 1.986 202 A HA -0.083 4.238 4.320 0.001 0.000 0.220 202 A C 2.027 179.581 177.584 -0.049 0.000 1.171 202 A CA 1.164 53.202 52.037 0.001 0.000 0.640 202 A CB 0.007 18.970 19.000 -0.062 0.000 0.811 202 A HN 0.332 nan 8.150 nan 0.000 0.451 203 Q N -1.680 118.092 119.800 -0.047 0.000 2.188 203 Q HA 0.458 4.799 4.340 0.001 0.000 0.212 203 Q C 1.203 177.165 176.000 -0.063 0.000 0.846 203 Q CA 0.668 56.446 55.803 -0.041 0.000 0.989 203 Q CB 0.613 29.364 28.738 0.023 0.000 1.114 203 Q HN 0.643 nan 8.270 nan 0.000 0.488 204 A N 0.138 122.854 122.820 -0.174 0.000 2.026 204 A HA 0.033 4.354 4.320 0.001 0.000 0.201 204 A C 1.875 179.209 177.584 -0.416 0.000 1.318 204 A CA 0.727 52.532 52.037 -0.386 0.000 0.857 204 A CB -0.224 18.347 19.000 -0.714 0.000 0.939 204 A HN 0.183 nan 8.150 nan 0.000 0.476 205 V N -0.893 118.852 119.914 -0.281 0.000 2.867 205 V HA -0.155 3.965 4.120 0.001 0.000 0.260 205 V C 1.975 177.955 176.094 -0.189 0.000 1.099 205 V CA 1.877 64.021 62.300 -0.259 0.000 1.122 205 V CB -1.056 30.520 31.823 -0.412 0.000 0.708 205 V HN 0.640 nan 8.190 nan 0.000 0.490 206 M N -0.862 118.549 119.600 -0.316 0.000 2.441 206 M HA 0.204 4.685 4.480 0.001 0.000 0.244 206 M C 1.495 177.604 176.300 -0.318 0.000 1.122 206 M CA 1.299 56.444 55.300 -0.259 0.000 1.041 206 M CB -1.120 31.246 32.600 -0.391 0.000 1.438 206 M HN 0.441 nan 8.290 nan 0.000 0.484 207 H N 0.488 119.466 119.070 -0.153 0.000 2.681 207 H HA 0.276 4.833 4.556 0.001 0.000 0.268 207 H C -0.156 175.115 175.328 -0.095 0.000 0.967 207 H CA 0.959 56.921 56.048 -0.143 0.000 1.233 207 H CB 0.223 29.868 29.762 -0.195 0.000 1.445 207 H HN 0.696 nan 8.280 nan 0.000 0.494 208 H N -3.029 116.048 119.070 0.012 0.000 3.003 208 H HA 0.436 4.993 4.556 0.001 0.000 0.327 208 H C -3.211 172.047 175.328 -0.116 0.000 1.353 208 H CA -2.352 53.671 56.048 -0.042 0.000 1.142 208 H CB 0.177 29.922 29.762 -0.030 0.000 1.864 208 H HN -0.261 nan 8.280 nan 0.000 0.529 209 P HA 0.152 nan 4.420 nan 0.000 0.266 209 P C -0.685 176.619 177.300 0.007 0.000 1.195 209 P CA -0.211 62.839 63.100 -0.084 0.000 0.768 209 P CB 0.604 32.246 31.700 -0.097 0.000 0.838 210 V N 3.579 123.387 119.914 -0.177 0.000 2.487 210 V HA 0.302 4.423 4.120 0.001 0.000 0.298 210 V C -0.405 175.549 176.094 -0.233 0.000 1.028 210 V CA -0.218 62.003 62.300 -0.132 0.000 0.860 210 V CB 1.845 33.541 31.823 -0.213 0.000 0.991 210 V HN 0.486 nan 8.190 nan 0.000 0.427 211 D N 3.666 123.960 120.400 -0.177 0.000 2.454 211 D HA 0.249 4.890 4.640 0.001 0.000 0.247 211 D C 0.777 176.937 176.300 -0.233 0.000 1.129 211 D CA -0.354 53.525 54.000 -0.201 0.000 0.877 211 D CB 2.013 42.734 40.800 -0.132 0.000 1.082 211 D HN 0.344 nan 8.370 nan 0.000 0.537 212 V N 1.883 121.584 119.914 -0.356 0.000 2.809 212 V HA -0.137 3.983 4.120 0.001 0.000 0.256 212 V C 1.733 177.704 176.094 -0.205 0.000 1.080 212 V CA 1.157 63.230 62.300 -0.378 0.000 1.102 212 V CB -0.598 30.756 31.823 -0.782 0.000 0.705 212 V HN 0.414 nan 8.190 nan 0.000 0.475 213 Q N 0.826 120.527 119.800 -0.166 0.000 2.137 213 Q HA 0.135 4.476 4.340 0.001 0.000 0.198 213 Q C 2.445 178.411 176.000 -0.057 0.000 0.960 213 Q CA 1.491 57.248 55.803 -0.076 0.000 0.847 213 Q CB -0.299 28.402 28.738 -0.063 0.000 0.915 213 Q HN 0.747 nan 8.270 nan 0.000 0.448 214 A N 0.619 123.395 122.820 -0.073 0.000 1.968 214 A HA -0.072 4.248 4.320 0.001 0.000 0.217 214 A C 1.979 179.533 177.584 -0.050 0.000 1.169 214 A CA 0.754 52.758 52.037 -0.056 0.000 0.638 214 A CB -0.392 18.572 19.000 -0.060 0.000 0.812 214 A HN 0.248 nan 8.150 nan 0.000 0.446 215 L N -1.546 119.640 121.223 -0.061 0.000 2.109 215 L HA -0.111 4.230 4.340 0.001 0.000 0.207 215 L C 1.162 178.020 176.870 -0.021 0.000 1.086 215 L CA 1.189 55.999 54.840 -0.049 0.000 0.760 215 L CB -0.318 41.713 42.059 -0.048 0.000 0.910 215 L HN 0.481 nan 8.230 nan 0.000 0.437 216 D N -0.865 119.540 120.400 0.009 0.000 3.068 216 D HA -0.169 4.471 4.640 0.001 0.000 0.218 216 D C 0.304 176.679 176.300 0.125 0.000 1.145 216 D CA 0.618 54.663 54.000 0.074 0.000 0.896 216 D CB -1.341 39.516 40.800 0.095 0.000 1.105 216 D HN 0.483 nan 8.370 nan 0.000 0.423 217 C N -1.179 118.179 119.300 0.097 0.000 2.689 217 C HA 0.370 4.831 4.460 0.001 0.000 0.409 217 C C 1.863 176.923 174.990 0.116 0.000 1.293 217 C CA -0.328 58.761 59.018 0.118 0.000 2.136 217 C CB 0.833 28.690 27.740 0.194 0.000 2.719 217 C HN 0.243 nan 8.230 nan 0.000 0.644 218 D N 0.348 120.714 120.400 -0.057 0.000 2.216 218 D HA 0.121 4.762 4.640 0.001 0.000 0.208 218 D C -0.005 175.840 176.300 -0.758 0.000 0.960 218 D CA 1.450 55.163 54.000 -0.480 0.000 0.861 218 D CB 0.105 40.455 40.800 -0.751 0.000 0.985 218 D HN 0.655 nan 8.370 nan 0.000 0.493 219 F N -0.590 119.347 119.950 -0.021 0.000 2.565 219 F HA 0.450 4.977 4.527 0.001 0.000 0.313 219 F C -0.747 175.184 175.800 0.217 0.000 1.091 219 F CA -1.303 56.692 58.000 -0.009 0.000 0.915 219 F CB 1.650 40.575 39.000 -0.125 0.000 1.208 219 F HN -0.291 nan 8.300 nan 0.000 0.453 220 Y N 2.363 122.888 120.300 0.374 0.000 2.433 220 Y HA 0.694 5.245 4.550 0.001 0.000 0.337 220 Y C -1.500 174.568 175.900 0.280 0.000 1.026 220 Y CA -1.316 56.977 58.100 0.322 0.000 1.037 220 Y CB 1.825 40.479 38.460 0.323 0.000 1.245 220 Y HN 0.543 nan 8.280 nan 0.000 0.443 221 V N 3.690 123.657 119.914 0.088 0.000 2.876 221 V HA 0.899 5.019 4.120 0.001 0.000 0.312 221 V C -1.248 174.979 176.094 0.221 0.000 1.085 221 V CA -1.102 61.274 62.300 0.126 0.000 0.945 221 V CB 1.813 33.640 31.823 0.007 0.000 1.017 221 V HN 0.811 nan 8.190 nan 0.000 0.428 222 F N 0.031 120.031 119.950 0.083 0.000 2.741 222 F HA 0.899 5.427 4.527 0.001 0.000 0.313 222 F C -0.630 175.186 175.800 0.027 0.000 1.153 222 F CA -0.910 57.118 58.000 0.046 0.000 0.931 222 F CB 1.178 40.246 39.000 0.113 0.000 1.335 222 F HN 0.462 nan 8.300 nan 0.000 0.460 223 S N 0.034 115.825 115.700 0.152 0.000 2.501 223 S HA 0.530 5.001 4.470 0.001 0.000 0.301 223 S C 0.767 175.407 174.600 0.068 0.000 1.096 223 S CA -0.262 57.959 58.200 0.034 0.000 1.063 223 S CB 1.532 64.709 63.200 -0.039 0.000 1.042 223 S HN 1.154 nan 8.310 nan 0.000 0.494 224 G N 1.005 109.854 108.800 0.081 0.000 2.422 224 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 224 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 224 G C 1.002 175.929 174.900 0.046 0.000 1.140 224 G CA 0.918 46.077 45.100 0.098 0.000 0.775 224 G HN 0.958 nan 8.290 nan 0.000 0.545 225 H N -0.500 118.601 119.070 0.051 0.000 2.524 225 H HA 0.267 4.823 4.556 0.001 0.000 0.282 225 H C 2.095 177.427 175.328 0.007 0.000 1.016 225 H CA 1.139 57.212 56.048 0.041 0.000 1.270 225 H CB 0.026 29.819 29.762 0.050 0.000 1.394 225 H HN 0.306 nan 8.280 nan 0.000 0.568 226 K N -0.012 120.068 120.400 -0.535 0.000 2.356 226 K HA 0.102 4.423 4.320 0.001 0.000 0.195 226 K C 0.298 176.634 176.600 -0.440 0.000 1.037 226 K CA 0.078 56.116 56.287 -0.414 0.000 1.014 226 K CB 0.459 32.719 32.500 -0.400 0.000 0.815 226 K HN 0.183 nan 8.250 nan 0.000 0.507 227 L N 0.893 121.938 121.223 -0.296 0.000 3.036 227 L HA 0.140 4.481 4.340 0.001 0.000 0.237 227 L C -0.976 175.858 176.870 -0.061 0.000 1.319 227 L CA -0.101 54.596 54.840 -0.239 0.000 1.112 227 L CB -0.955 41.076 42.059 -0.048 0.000 1.480 227 L HN 0.201 nan 8.230 nan 0.000 0.506 228 Y N -1.865 118.507 120.300 0.120 0.000 4.324 228 Y HA -0.234 4.317 4.550 0.002 0.000 0.224 228 Y C 1.115 177.079 175.900 0.106 0.000 1.113 228 Y CA 0.697 58.910 58.100 0.189 0.000 1.887 228 Y CB -2.126 36.496 38.460 0.270 0.000 1.602 228 Y HN 0.406 nan 8.280 nan 0.000 0.654 229 G N -1.182 107.707 108.800 0.149 0.000 2.735 229 G HA2 0.745 4.706 3.960 0.001 0.000 0.301 229 G HA3 0.745 4.706 3.960 0.001 0.000 0.301 229 G C -2.710 172.258 174.900 0.114 0.000 1.279 229 G CA -1.752 43.413 45.100 0.108 0.000 1.019 229 G HN -0.079 nan 8.290 nan 0.000 0.497 230 P HA 0.175 nan 4.420 nan 0.000 0.271 230 P C 0.613 177.989 177.300 0.126 0.000 1.233 230 P CA -0.044 63.109 63.100 0.089 0.000 0.789 230 P CB 0.353 32.086 31.700 0.056 0.000 0.951 231 T N -3.894 110.722 114.554 0.103 0.000 2.788 231 T HA 0.436 4.786 4.350 0.001 0.000 0.287 231 T C 1.173 175.914 174.700 0.068 0.000 1.007 231 T CA 0.257 62.403 62.100 0.076 0.000 1.005 231 T CB -0.262 68.603 68.868 -0.006 0.000 1.012 231 T HN 0.823 nan 8.240 nan 0.000 0.530 232 G N -0.261 108.572 108.800 0.056 0.000 2.143 232 G HA2 -0.139 3.821 3.960 0.001 0.000 0.249 232 G HA3 -0.139 3.821 3.960 0.001 0.000 0.249 232 G C -0.261 174.679 174.900 0.068 0.000 0.981 232 G CA 0.251 45.384 45.100 0.055 0.000 0.665 232 G HN 1.071 nan 8.290 nan 0.000 0.528 233 I N -0.013 120.610 120.570 0.088 0.000 2.656 233 I HA 0.799 4.970 4.170 0.001 0.000 0.292 233 I C 0.172 176.336 176.117 0.078 0.000 1.144 233 I CA 0.045 61.392 61.300 0.078 0.000 1.038 233 I CB 1.868 39.895 38.000 0.045 0.000 1.244 233 I HN 0.675 nan 8.210 nan 0.000 0.420 234 G N 6.466 115.298 108.800 0.052 0.000 2.721 234 G HA2 0.675 4.635 3.960 0.001 0.000 0.296 234 G HA3 0.675 4.635 3.960 0.001 0.000 0.296 234 G C -1.988 172.811 174.900 -0.168 0.000 1.383 234 G CA -0.521 44.528 45.100 -0.084 0.000 0.788 234 G HN 0.367 nan 8.290 nan 0.000 0.500 235 I N 0.459 120.738 120.570 -0.486 0.000 2.582 235 I HA 0.477 4.647 4.170 0.001 0.000 0.292 235 I C -1.177 174.767 176.117 -0.289 0.000 1.066 235 I CA -0.785 60.232 61.300 -0.472 0.000 1.053 235 I CB 1.590 39.103 38.000 -0.813 0.000 1.241 235 I HN 0.442 nan 8.210 nan 0.000 0.421 236 L N 8.192 129.335 121.223 -0.134 0.000 2.325 236 L HA 0.501 4.842 4.340 0.001 0.000 0.281 236 L C -1.367 175.519 176.870 0.027 0.000 1.004 236 L CA -0.404 54.419 54.840 -0.028 0.000 0.823 236 L CB 1.390 43.410 42.059 -0.066 0.000 1.236 236 L HN 0.474 nan 8.230 nan 0.000 0.415 237 Y N 5.532 125.858 120.300 0.044 0.000 2.330 237 Y HA 0.782 5.333 4.550 0.002 0.000 0.336 237 Y C -1.370 174.547 175.900 0.029 0.000 1.036 237 Y CA -0.746 57.374 58.100 0.033 0.000 1.125 237 Y CB 1.550 40.076 38.460 0.111 0.000 1.194 237 Y HN 0.417 nan 8.280 nan 0.000 0.469 238 V N 6.292 125.669 119.914 -0.895 0.000 2.686 238 V HA 0.274 4.395 4.120 0.001 0.000 0.306 238 V C -0.620 174.889 176.094 -0.974 0.000 1.065 238 V CA -1.645 60.156 62.300 -0.832 0.000 0.894 238 V CB 1.810 33.403 31.823 -0.383 0.000 1.004 238 V HN 0.742 nan 8.190 nan 0.000 0.424 239 K N 2.449 122.338 120.400 -0.852 0.000 2.530 239 K HA -0.078 4.242 4.320 0.001 0.000 0.280 239 K C 1.361 177.786 176.600 -0.291 0.000 1.004 239 K CA 0.437 56.459 56.287 -0.441 0.000 1.071 239 K CB 0.697 33.017 32.500 -0.300 0.000 0.876 239 K HN 0.860 nan 8.250 nan 0.000 0.487 240 E N 2.920 123.019 120.200 -0.168 0.000 2.114 240 E HA -0.312 4.038 4.350 0.001 0.000 0.199 240 E C 1.642 178.206 176.600 -0.060 0.000 1.008 240 E CA 1.767 58.111 56.400 -0.094 0.000 0.810 240 E CB 0.041 29.718 29.700 -0.038 0.000 0.739 240 E HN 0.734 nan 8.360 nan 0.000 0.456 241 A N 0.578 123.363 122.820 -0.059 0.000 1.969 241 A HA -0.099 4.222 4.320 0.001 0.000 0.218 241 A C 2.172 179.750 177.584 -0.010 0.000 1.169 241 A CA 1.004 53.026 52.037 -0.024 0.000 0.635 241 A CB -0.420 18.565 19.000 -0.026 0.000 0.810 241 A HN 0.295 nan 8.150 nan 0.000 0.445 242 L N -1.316 119.870 121.223 -0.062 0.000 2.072 242 L HA -0.088 4.252 4.340 0.001 0.000 0.205 242 L C 2.484 179.382 176.870 0.047 0.000 1.079 242 L CA 0.765 55.602 54.840 -0.004 0.000 0.752 242 L CB -0.542 41.425 42.059 -0.154 0.000 0.906 242 L HN 0.388 nan 8.230 nan 0.000 0.436 243 L N -0.014 121.182 121.223 -0.045 0.000 2.042 243 L HA -0.241 4.100 4.340 0.001 0.000 0.210 243 L C 2.602 179.559 176.870 0.145 0.000 1.076 243 L CA 1.782 56.609 54.840 -0.022 0.000 0.749 243 L CB -0.604 41.374 42.059 -0.136 0.000 0.893 243 L HN 0.257 nan 8.230 nan 0.000 0.432 244 Q N -0.854 119.013 119.800 0.112 0.000 2.181 244 Q HA -0.188 4.153 4.340 0.001 0.000 0.205 244 Q C 1.590 177.690 176.000 0.167 0.000 0.980 244 Q CA 1.435 57.324 55.803 0.143 0.000 0.862 244 Q CB -0.032 28.762 28.738 0.093 0.000 0.905 244 Q HN 0.558 nan 8.270 nan 0.000 0.429 245 E N -0.288 120.008 120.200 0.160 0.000 2.447 245 E HA 0.072 4.423 4.350 0.001 0.000 0.195 245 E C 0.349 177.073 176.600 0.207 0.000 1.028 245 E CA 0.193 56.690 56.400 0.161 0.000 0.876 245 E CB 0.145 29.927 29.700 0.136 0.000 0.885 245 E HN 0.383 nan 8.360 nan 0.000 0.500 246 M N 3.015 122.785 119.600 0.283 0.000 2.228 246 M HA 0.122 4.603 4.480 0.001 0.000 0.351 246 M C -2.121 174.390 176.300 0.352 0.000 1.233 246 M CA -1.423 54.080 55.300 0.338 0.000 1.129 246 M CB 0.672 33.481 32.600 0.349 0.000 1.604 246 M HN -0.219 nan 8.290 nan 0.000 0.457 247 P HA 0.318 nan 4.420 nan 0.000 0.276 247 P C -2.798 174.508 177.300 0.010 0.000 1.252 247 P CA -1.537 61.599 63.100 0.060 0.000 0.802 247 P CB -0.350 31.389 31.700 0.065 0.000 1.035 248 P HA -0.043 nan 4.420 nan 0.000 0.269 248 P C -0.106 177.166 177.300 -0.047 0.000 1.215 248 P CA 0.117 62.944 63.100 -0.455 0.000 0.780 248 P CB 0.612 31.682 31.700 -1.051 0.000 0.898 249 W N 2.982 124.225 121.300 -0.095 0.000 3.411 249 W HA 0.180 4.840 4.660 0.001 0.000 0.247 249 W C 0.158 176.629 176.519 -0.080 0.000 0.941 249 W CA 0.668 57.991 57.345 -0.037 0.000 2.293 249 W CB -0.683 28.802 29.460 0.043 0.000 1.210 249 W HN 0.272 nan 8.180 nan 0.000 0.584 250 E N 0.487 120.535 120.200 -0.254 0.000 2.373 250 E HA 0.401 4.751 4.350 0.001 0.000 0.267 250 E C 0.016 176.482 176.600 -0.224 0.000 1.032 250 E CA 0.287 56.462 56.400 -0.376 0.000 0.889 250 E CB 0.713 30.200 29.700 -0.354 0.000 0.984 250 E HN 0.188 nan 8.360 nan 0.000 0.425 251 G N 0.483 109.174 108.800 -0.182 0.000 2.432 251 G HA2 0.698 4.658 3.960 0.001 0.000 0.331 251 G HA3 0.698 4.658 3.960 0.001 0.000 0.331 251 G C -0.290 174.586 174.900 -0.041 0.000 1.170 251 G CA 0.064 45.103 45.100 -0.102 0.000 0.943 251 G HN 0.670 nan 8.290 nan 0.000 0.483 252 G N -1.040 107.768 108.800 0.014 0.000 2.368 252 G HA2 0.550 4.511 3.960 0.001 0.000 0.269 252 G HA3 0.550 4.511 3.960 0.001 0.000 0.269 252 G C 0.080 174.990 174.900 0.016 0.000 1.291 252 G CA 0.122 45.228 45.100 0.011 0.000 0.903 252 G HN 1.354 nan 8.290 nan 0.000 0.483 253 G N -1.173 107.615 108.800 -0.020 0.000 2.527 253 G HA2 0.516 4.476 3.960 0.001 0.000 0.248 253 G HA3 0.516 4.476 3.960 0.001 0.000 0.248 253 G C 1.115 175.942 174.900 -0.121 0.000 1.231 253 G CA 1.530 46.589 45.100 -0.068 0.000 0.838 253 G HN 2.173 nan 8.290 nan 0.000 0.570 254 S N -0.077 115.528 115.700 -0.158 0.000 2.206 254 S HA -0.300 4.170 4.470 0.001 0.000 0.241 254 S C 1.716 176.328 174.600 0.020 0.000 1.163 254 S CA 2.543 60.645 58.200 -0.163 0.000 1.532 254 S CB -1.357 61.606 63.200 -0.396 0.000 1.946 254 S HN 1.394 nan 8.310 nan 0.000 0.590 255 M N 0.792 120.422 119.600 0.051 0.000 2.495 255 M HA 0.461 4.942 4.480 0.001 0.000 0.237 255 M C 0.356 176.768 176.300 0.186 0.000 1.131 255 M CA 0.207 55.562 55.300 0.092 0.000 1.032 255 M CB -0.527 32.076 32.600 0.005 0.000 1.513 255 M HN 0.442 nan 8.290 nan 0.000 0.488 256 I N -1.675 119.003 120.570 0.181 0.000 2.664 256 I HA 0.861 5.032 4.170 0.001 0.000 0.308 256 I C 0.875 177.055 176.117 0.104 0.000 0.984 256 I CA -0.329 61.098 61.300 0.213 0.000 1.213 256 I CB 1.258 39.340 38.000 0.138 0.000 1.379 256 I HN 0.052 nan 8.210 nan 0.000 0.501 257 A N 2.662 125.518 122.820 0.060 0.000 1.944 257 A HA 0.397 4.717 4.320 0.001 0.000 0.207 257 A C 1.047 178.617 177.584 -0.023 0.000 1.265 257 A CA 1.176 53.222 52.037 0.015 0.000 0.712 257 A CB -0.501 18.506 19.000 0.012 0.000 0.915 257 A HN 0.921 nan 8.150 nan 0.000 0.470 258 T N -3.232 111.286 114.554 -0.061 0.000 2.916 258 T HA 0.621 4.972 4.350 0.001 0.000 0.305 258 T C -1.290 173.354 174.700 -0.095 0.000 1.119 258 T CA -0.624 61.434 62.100 -0.070 0.000 1.008 258 T CB 1.739 70.561 68.868 -0.076 0.000 1.129 258 T HN 0.283 nan 8.240 nan 0.000 0.480 259 V N 2.087 121.961 119.914 -0.067 0.000 2.531 259 V HA 0.804 4.925 4.120 0.001 0.000 0.301 259 V C -0.250 175.809 176.094 -0.058 0.000 1.034 259 V CA -0.556 61.705 62.300 -0.065 0.000 0.865 259 V CB 1.595 33.399 31.823 -0.030 0.000 0.995 259 V HN 1.163 nan 8.190 nan 0.000 0.424 260 S N 4.063 119.723 115.700 -0.067 0.000 2.541 260 S HA 0.614 5.085 4.470 0.001 0.000 0.280 260 S C 0.242 174.816 174.600 -0.043 0.000 1.112 260 S CA -0.640 57.529 58.200 -0.051 0.000 0.925 260 S CB 1.762 64.927 63.200 -0.057 0.000 1.067 260 S HN 0.587 nan 8.310 nan 0.000 0.479 261 L N 3.362 124.567 121.223 -0.030 0.000 2.558 261 L HA 0.157 4.497 4.340 0.001 0.000 0.225 261 L C 1.828 178.684 176.870 -0.023 0.000 1.128 261 L CA 0.627 55.454 54.840 -0.023 0.000 0.868 261 L CB -0.079 41.971 42.059 -0.015 0.000 1.006 261 L HN 0.803 nan 8.230 nan 0.000 0.454 262 S N -2.366 113.318 115.700 -0.027 0.000 2.575 262 S HA 0.110 4.580 4.470 0.001 0.000 0.230 262 S C 1.306 175.887 174.600 -0.032 0.000 1.062 262 S CA -0.380 57.805 58.200 -0.025 0.000 0.913 262 S CB 0.288 63.475 63.200 -0.021 0.000 0.837 262 S HN 0.200 nan 8.310 nan 0.000 0.487 263 E N 1.800 121.974 120.200 -0.042 0.000 2.501 263 E HA 0.415 4.766 4.350 0.001 0.000 0.201 263 E C 1.075 177.631 176.600 -0.072 0.000 1.016 263 E CA 0.426 56.795 56.400 -0.051 0.000 0.920 263 E CB 0.404 30.073 29.700 -0.052 0.000 1.023 263 E HN 0.649 nan 8.360 nan 0.000 0.474 264 G N 0.810 109.564 108.800 -0.076 0.000 2.728 264 G HA2 -0.208 3.752 3.960 0.001 0.000 0.294 264 G HA3 -0.208 3.752 3.960 0.001 0.000 0.294 264 G C -0.321 174.479 174.900 -0.166 0.000 1.342 264 G CA -0.346 44.688 45.100 -0.110 0.000 0.866 264 G HN 0.085 nan 8.290 nan 0.000 0.534 265 T N 0.789 115.181 114.554 -0.270 0.000 2.887 265 T HA 0.820 5.171 4.350 0.001 0.000 0.288 265 T C 0.477 174.760 174.700 -0.695 0.000 1.021 265 T CA 0.389 62.250 62.100 -0.398 0.000 1.000 265 T CB 1.648 70.296 68.868 -0.367 0.000 1.034 265 T HN 1.474 nan 8.240 nan 0.000 0.467 266 T N -0.449 113.746 114.554 -0.598 0.000 2.924 266 T HA 0.724 5.074 4.350 0.001 0.000 0.291 266 T C -1.007 173.385 174.700 -0.514 0.000 1.045 266 T CA -1.015 60.677 62.100 -0.679 0.000 1.015 266 T CB 1.214 69.894 68.868 -0.314 0.000 1.103 266 T HN 0.643 nan 8.240 nan 0.000 0.496 267 W N 0.207 121.501 121.300 -0.011 0.000 2.516 267 W HA 0.580 5.240 4.660 0.001 0.000 0.343 267 W C 1.048 177.565 176.519 -0.003 0.000 1.094 267 W CA -1.020 56.312 57.345 -0.021 0.000 1.250 267 W CB 1.515 30.948 29.460 -0.046 0.000 1.308 267 W HN 0.760 nan 8.180 nan 0.000 0.588 268 T N 1.107 115.828 114.554 0.279 0.000 2.771 268 T HA 0.228 4.579 4.350 0.001 0.000 0.290 268 T C 0.200 175.031 174.700 0.219 0.000 1.005 268 T CA -0.579 61.642 62.100 0.201 0.000 0.944 268 T CB 0.310 69.290 68.868 0.186 0.000 1.147 268 T HN 0.458 nan 8.240 nan 0.000 0.534 269 K N 0.689 121.252 120.400 0.272 0.000 2.102 269 K HA 0.698 5.019 4.320 0.001 0.000 0.244 269 K C 0.159 176.934 176.600 0.292 0.000 1.021 269 K CA -0.920 55.535 56.287 0.281 0.000 0.913 269 K CB 0.519 33.209 32.500 0.317 0.000 1.062 269 K HN 0.571 nan 8.250 nan 0.000 0.485 270 A N 1.443 124.377 122.820 0.189 0.000 2.455 270 A HA 0.108 4.429 4.320 0.001 0.000 0.244 270 A C -1.248 176.189 177.584 -0.245 0.000 1.099 270 A CA -0.973 51.141 52.037 0.129 0.000 0.786 270 A CB -0.632 18.503 19.000 0.225 0.000 1.051 270 A HN 0.854 nan 8.150 nan 0.000 0.508 271 P HA -0.155 nan 4.420 nan 0.000 0.226 271 P C 0.913 178.102 177.300 -0.184 0.000 1.146 271 P CA 1.194 64.103 63.100 -0.319 0.000 0.773 271 P CB -0.077 31.338 31.700 -0.474 0.000 0.772 272 W N 0.545 121.939 121.300 0.157 0.000 2.465 272 W HA 0.031 4.692 4.660 0.001 0.000 0.268 272 W C 2.318 178.848 176.519 0.019 0.000 1.242 272 W CA 0.528 57.942 57.345 0.115 0.000 1.248 272 W CB -1.256 28.267 29.460 0.105 0.000 1.118 272 W HN 0.115 nan 8.180 nan 0.000 0.587 273 R N 0.571 121.088 120.500 0.028 0.000 2.241 273 R HA -0.149 4.192 4.340 0.001 0.000 0.224 273 R C 1.319 177.277 176.300 -0.570 0.000 1.101 273 R CA 1.220 57.129 56.100 -0.319 0.000 0.995 273 R CB -0.604 29.346 30.300 -0.584 0.000 0.870 273 R HN 0.047 nan 8.270 nan 0.000 0.463 274 F N 0.135 120.115 119.950 0.050 0.000 2.693 274 F HA 0.266 4.793 4.527 0.001 0.000 0.303 274 F C -0.174 175.681 175.800 0.093 0.000 1.097 274 F CA -0.132 57.902 58.000 0.056 0.000 1.330 274 F CB 0.604 39.629 39.000 0.041 0.000 1.067 274 F HN -0.104 nan 8.300 nan 0.000 0.565 275 E N 1.345 121.664 120.200 0.199 0.000 2.346 275 E HA 0.519 4.870 4.350 0.001 0.000 0.239 275 E C -0.545 176.148 176.600 0.154 0.000 0.943 275 E CA -0.472 56.057 56.400 0.215 0.000 0.751 275 E CB 1.217 31.094 29.700 0.295 0.000 1.241 275 E HN 0.121 nan 8.360 nan 0.000 0.423 276 A N 2.643 125.517 122.820 0.090 0.000 2.301 276 A HA 0.783 5.104 4.320 0.001 0.000 0.298 276 A C 0.745 178.362 177.584 0.055 0.000 1.185 276 A CA 0.382 52.441 52.037 0.037 0.000 0.830 276 A CB 0.563 19.548 19.000 -0.026 0.000 1.112 276 A HN 0.696 nan 8.150 nan 0.000 0.508 277 G N 1.105 109.926 108.800 0.036 0.000 2.782 277 G HA2 -0.042 3.919 3.960 0.001 0.000 0.228 277 G HA3 -0.042 3.919 3.960 0.001 0.000 0.228 277 G C 0.014 175.045 174.900 0.219 0.000 1.372 277 G CA -0.335 44.810 45.100 0.074 0.000 0.862 277 G HN 1.388 nan 8.290 nan 0.000 0.547 278 T N 3.914 118.618 114.554 0.250 0.000 2.867 278 T HA 0.439 4.790 4.350 0.001 0.000 0.297 278 T C -0.875 173.934 174.700 0.181 0.000 0.989 278 T CA 0.464 62.735 62.100 0.286 0.000 1.159 278 T CB 0.817 69.804 68.868 0.198 0.000 0.928 278 T HN 0.702 nan 8.240 nan 0.000 0.538 279 P HA 0.186 nan 4.420 nan 0.000 0.277 279 P C -0.157 177.173 177.300 0.050 0.000 1.276 279 P CA -0.672 62.477 63.100 0.083 0.000 0.788 279 P CB 0.562 32.277 31.700 0.024 0.000 1.114 280 N N -0.246 118.458 118.700 0.007 0.000 2.968 280 N HA 0.028 4.769 4.740 0.001 0.000 0.271 280 N C 0.663 176.147 175.510 -0.043 0.000 1.174 280 N CA 0.179 53.241 53.050 0.020 0.000 1.096 280 N CB -0.738 37.758 38.487 0.016 0.000 1.403 280 N HN 0.156 nan 8.380 nan 0.000 0.522 281 T N -0.039 114.525 114.554 0.017 0.000 2.720 281 T HA -0.124 4.227 4.350 0.001 0.000 0.268 281 T C 1.811 176.442 174.700 -0.115 0.000 1.037 281 T CA 1.692 63.761 62.100 -0.053 0.000 1.144 281 T CB -0.450 68.503 68.868 0.142 0.000 0.864 281 T HN 0.558 nan 8.240 nan 0.000 0.444 282 G N 1.090 109.942 108.800 0.086 0.000 2.421 282 G HA2 -0.053 3.908 3.960 0.001 0.000 0.216 282 G HA3 -0.053 3.908 3.960 0.001 0.000 0.216 282 G C 1.771 176.603 174.900 -0.114 0.000 1.171 282 G CA 0.923 45.972 45.100 -0.085 0.000 0.775 282 G HN 0.575 nan 8.290 nan 0.000 0.543 283 G N 0.903 109.682 108.800 -0.036 0.000 2.442 283 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 283 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 283 G C 1.781 176.613 174.900 -0.114 0.000 1.141 283 G CA 0.829 45.903 45.100 -0.043 0.000 0.763 283 G HN 0.452 nan 8.290 nan 0.000 0.554 284 I N 0.596 121.033 120.570 -0.221 0.000 2.252 284 I HA -0.120 4.051 4.170 0.001 0.000 0.245 284 I C 2.455 178.425 176.117 -0.244 0.000 1.102 284 I CA 0.369 61.482 61.300 -0.311 0.000 1.385 284 I CB -0.104 37.540 38.000 -0.594 0.000 1.064 284 I HN 0.061 nan 8.210 nan 0.000 0.414 285 I N 0.993 121.368 120.570 -0.325 0.000 2.179 285 I HA -0.193 3.977 4.170 0.001 0.000 0.242 285 I C 2.696 178.715 176.117 -0.164 0.000 1.088 285 I CA 1.757 62.867 61.300 -0.317 0.000 1.357 285 I CB -2.073 35.608 38.000 -0.531 0.000 1.051 285 I HN 0.217 nan 8.210 nan 0.000 0.409 286 G N 0.760 109.484 108.800 -0.128 0.000 2.418 286 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 286 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 286 G C 1.762 176.646 174.900 -0.027 0.000 1.158 286 G CA 0.792 45.856 45.100 -0.059 0.000 0.771 286 G HN 0.365 nan 8.290 nan 0.000 0.545 287 L N 1.596 122.805 121.223 -0.024 0.000 2.046 287 L HA 0.156 4.497 4.340 0.001 0.000 0.208 287 L C 2.753 179.628 176.870 0.008 0.000 1.077 287 L CA 2.393 57.242 54.840 0.015 0.000 0.747 287 L CB -1.014 41.072 42.059 0.046 0.000 0.896 287 L HN 0.149 nan 8.230 nan 0.000 0.432 288 G N -0.837 107.961 108.800 -0.004 0.000 2.446 288 G HA2 -0.307 3.654 3.960 0.001 0.000 0.217 288 G HA3 -0.307 3.654 3.960 0.001 0.000 0.217 288 G C 1.610 176.516 174.900 0.010 0.000 1.168 288 G CA 0.946 46.049 45.100 0.006 0.000 0.771 288 G HN 0.667 nan 8.290 nan 0.000 0.551 289 A N 1.072 123.893 122.820 0.002 0.000 1.933 289 A HA 0.265 4.586 4.320 0.001 0.000 0.218 289 A C 2.813 180.433 177.584 0.061 0.000 1.175 289 A CA 2.261 54.313 52.037 0.025 0.000 0.628 289 A CB -0.736 18.265 19.000 0.001 0.000 0.814 289 A HN 0.819 nan 8.150 nan 0.000 0.444 290 A N -0.237 122.612 122.820 0.049 0.000 1.902 290 A HA -0.014 4.307 4.320 0.001 0.000 0.217 290 A C 2.144 179.787 177.584 0.098 0.000 1.181 290 A CA 1.462 53.558 52.037 0.099 0.000 0.623 290 A CB -0.570 18.487 19.000 0.094 0.000 0.818 290 A HN 0.476 nan 8.150 nan 0.000 0.443 291 L N -0.728 120.479 121.223 -0.026 0.000 2.093 291 L HA -0.180 4.161 4.340 0.001 0.000 0.208 291 L C 2.546 179.449 176.870 0.055 0.000 1.085 291 L CA 1.494 56.241 54.840 -0.155 0.000 0.755 291 L CB -0.610 41.265 42.059 -0.305 0.000 0.904 291 L HN 0.453 nan 8.230 nan 0.000 0.435 292 E N -0.660 119.590 120.200 0.085 0.000 2.077 292 E HA -0.262 4.089 4.350 0.001 0.000 0.193 292 E C 2.041 178.720 176.600 0.131 0.000 0.989 292 E CA 1.410 57.874 56.400 0.107 0.000 0.800 292 E CB -0.217 29.533 29.700 0.084 0.000 0.746 292 E HN 0.439 nan 8.360 nan 0.000 0.452 293 Y N 1.331 121.655 120.300 0.040 0.000 2.145 293 Y HA -0.263 4.287 4.550 0.001 0.000 0.286 293 Y C 2.210 178.156 175.900 0.076 0.000 1.145 293 Y CA 1.314 59.437 58.100 0.038 0.000 1.148 293 Y CB -0.231 38.237 38.460 0.013 0.000 0.981 293 Y HN -0.190 nan 8.280 nan 0.000 0.507 294 V N -0.791 119.274 119.914 0.253 0.000 2.343 294 V HA -0.292 3.829 4.120 0.001 0.000 0.247 294 V C 2.413 178.599 176.094 0.152 0.000 1.051 294 V CA 2.148 64.579 62.300 0.219 0.000 1.036 294 V CB -0.854 31.177 31.823 0.347 0.000 0.654 294 V HN 0.396 nan 8.190 nan 0.000 0.451 295 S N 0.029 115.851 115.700 0.202 0.000 2.382 295 S HA -0.151 4.320 4.470 0.001 0.000 0.228 295 S C 2.167 176.796 174.600 0.047 0.000 1.027 295 S CA 1.351 59.644 58.200 0.155 0.000 0.991 295 S CB -0.401 62.911 63.200 0.187 0.000 0.823 295 S HN 0.655 nan 8.310 nan 0.000 0.469 296 A N 1.242 124.056 122.820 -0.010 0.000 1.930 296 A HA 0.060 4.381 4.320 0.001 0.000 0.217 296 A C 2.058 179.583 177.584 -0.099 0.000 1.175 296 A CA 0.940 52.938 52.037 -0.065 0.000 0.627 296 A CB -0.563 18.371 19.000 -0.110 0.000 0.815 296 A HN 0.455 nan 8.150 nan 0.000 0.443 297 L N -1.186 119.949 121.223 -0.146 0.000 2.056 297 L HA 0.135 4.476 4.340 0.001 0.000 0.207 297 L C 1.268 178.160 176.870 0.038 0.000 1.078 297 L CA 0.757 55.550 54.840 -0.078 0.000 0.749 297 L CB -0.819 41.209 42.059 -0.052 0.000 0.901 297 L HN 0.617 nan 8.230 nan 0.000 0.433 298 G N -0.605 108.221 108.800 0.044 0.000 3.421 298 G HA2 -0.171 3.790 3.960 0.001 0.000 0.686 298 G HA3 -0.171 3.790 3.960 0.001 0.000 0.686 298 G C 0.073 175.009 174.900 0.060 0.000 1.056 298 G CA -0.568 44.561 45.100 0.049 0.000 0.891 298 G HN 0.074 nan 8.290 nan 0.000 0.514 299 L N 1.438 122.683 121.223 0.036 0.000 2.141 299 L HA -0.077 4.263 4.340 0.001 0.000 0.209 299 L C 2.624 179.510 176.870 0.027 0.000 1.094 299 L CA 1.306 56.165 54.840 0.032 0.000 0.763 299 L CB -0.213 41.835 42.059 -0.018 0.000 0.908 299 L HN 0.665 nan 8.230 nan 0.000 0.437 300 N N 0.133 118.843 118.700 0.016 0.000 2.331 300 N HA -0.126 4.615 4.740 0.001 0.000 0.180 300 N C 1.394 176.916 175.510 0.021 0.000 1.019 300 N CA 1.145 54.204 53.050 0.015 0.000 0.881 300 N CB -0.351 38.138 38.487 0.003 0.000 0.972 300 N HN 0.520 nan 8.380 nan 0.000 0.435 301 N N 0.964 119.689 118.700 0.041 0.000 2.171 301 N HA 0.041 4.782 4.740 0.001 0.000 0.184 301 N C 1.841 177.314 175.510 -0.060 0.000 1.021 301 N CA 0.554 53.643 53.050 0.065 0.000 0.854 301 N CB 0.043 38.635 38.487 0.175 0.000 0.994 301 N HN 0.126 nan 8.380 nan 0.000 0.426 302 I N 1.258 121.776 120.570 -0.086 0.000 2.163 302 I HA -0.279 3.892 4.170 0.001 0.000 0.243 302 I C 2.476 178.503 176.117 -0.150 0.000 1.085 302 I CA 0.983 62.136 61.300 -0.245 0.000 1.347 302 I CB -0.337 37.639 38.000 -0.040 0.000 1.044 302 I HN 0.174 nan 8.210 nan 0.000 0.408 303 A N 0.003 122.801 122.820 -0.036 0.000 1.940 303 A HA -0.285 4.036 4.320 0.001 0.000 0.219 303 A C 2.318 179.875 177.584 -0.046 0.000 1.176 303 A CA 2.059 54.092 52.037 -0.007 0.000 0.631 303 A CB -0.669 18.357 19.000 0.044 0.000 0.814 303 A HN 0.529 nan 8.150 nan 0.000 0.446 304 E N -1.661 118.517 120.200 -0.036 0.000 2.047 304 E HA -0.232 4.119 4.350 0.001 0.000 0.191 304 E C 1.871 178.445 176.600 -0.043 0.000 0.987 304 E CA 1.397 57.786 56.400 -0.018 0.000 0.799 304 E CB -0.332 29.381 29.700 0.022 0.000 0.752 304 E HN 0.712 nan 8.360 nan 0.000 0.449 305 Y N 1.627 121.793 120.300 -0.223 0.000 2.145 305 Y HA -0.184 4.367 4.550 0.001 0.000 0.286 305 Y C 1.938 177.723 175.900 -0.190 0.000 1.145 305 Y CA 2.162 60.113 58.100 -0.248 0.000 1.148 305 Y CB -0.096 37.974 38.460 -0.649 0.000 0.981 305 Y HN 0.070 nan 8.280 nan 0.000 0.507 306 E N -0.444 119.596 120.200 -0.267 0.000 2.077 306 E HA -0.314 4.037 4.350 0.001 0.000 0.193 306 E C 2.146 178.567 176.600 -0.299 0.000 0.989 306 E CA 1.345 57.583 56.400 -0.271 0.000 0.800 306 E CB -0.188 29.449 29.700 -0.105 0.000 0.746 306 E HN 0.507 nan 8.360 nan 0.000 0.452 307 Q N 1.372 121.031 119.800 -0.236 0.000 2.084 307 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 307 Q C 1.822 177.662 176.000 -0.267 0.000 0.978 307 Q CA 1.726 57.364 55.803 -0.274 0.000 0.844 307 Q CB -0.247 28.401 28.738 -0.151 0.000 0.898 307 Q HN 0.185 nan 8.270 nan 0.000 0.426 308 N N -0.427 118.176 118.700 -0.160 0.000 2.084 308 N HA -0.183 4.558 4.740 0.001 0.000 0.190 308 N C 1.780 177.204 175.510 -0.144 0.000 1.030 308 N CA 1.488 54.503 53.050 -0.058 0.000 0.849 308 N CB -0.152 38.303 38.487 -0.054 0.000 1.012 308 N HN 0.377 nan 8.380 nan 0.000 0.423 309 L N 1.214 122.203 121.223 -0.391 0.000 2.042 309 L HA -0.108 4.232 4.340 0.001 0.000 0.210 309 L C 2.569 179.303 176.870 -0.227 0.000 1.076 309 L CA 1.486 56.070 54.840 -0.426 0.000 0.749 309 L CB -0.754 40.957 42.059 -0.580 0.000 0.893 309 L HN 0.248 nan 8.230 nan 0.000 0.432 310 M N -1.388 118.060 119.600 -0.254 0.000 2.117 310 M HA -0.194 4.287 4.480 0.001 0.000 0.262 310 M C 2.245 178.437 176.300 -0.180 0.000 1.065 310 M CA 1.736 56.894 55.300 -0.238 0.000 1.114 310 M CB -0.630 31.774 32.600 -0.326 0.000 1.361 310 M HN 0.331 nan 8.290 nan 0.000 0.408 311 H N -1.345 117.685 119.070 -0.067 0.000 2.319 311 H HA -0.186 4.371 4.556 0.001 0.000 0.299 311 H C 2.038 177.357 175.328 -0.015 0.000 1.092 311 H CA 2.204 58.229 56.048 -0.037 0.000 1.302 311 H CB -1.081 28.671 29.762 -0.016 0.000 1.373 311 H HN 0.571 nan 8.280 nan 0.000 0.497 312 Y N 1.256 121.563 120.300 0.012 0.000 2.097 312 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 312 Y C 2.701 178.563 175.900 -0.063 0.000 1.152 312 Y CA 1.705 59.791 58.100 -0.023 0.000 1.136 312 Y CB -0.586 37.824 38.460 -0.084 0.000 0.975 312 Y HN 0.156 nan 8.280 nan 0.000 0.498 313 A N 0.250 122.994 122.820 -0.128 0.000 1.908 313 A HA -0.176 4.145 4.320 0.001 0.000 0.218 313 A C 2.334 179.791 177.584 -0.212 0.000 1.181 313 A CA 1.931 53.843 52.037 -0.208 0.000 0.627 313 A CB -1.198 17.731 19.000 -0.119 0.000 0.818 313 A HN 0.569 nan 8.150 nan 0.000 0.445 314 L N -0.611 120.527 121.223 -0.141 0.000 2.093 314 L HA -0.149 4.192 4.340 0.001 0.000 0.208 314 L C 2.945 179.735 176.870 -0.134 0.000 1.085 314 L CA 1.464 56.233 54.840 -0.118 0.000 0.755 314 L CB -0.402 41.622 42.059 -0.057 0.000 0.904 314 L HN 0.547 nan 8.230 nan 0.000 0.435 315 S N -0.751 114.864 115.700 -0.142 0.000 2.368 315 S HA -0.185 4.285 4.470 0.001 0.000 0.224 315 S C 2.013 176.485 174.600 -0.214 0.000 1.029 315 S CA 1.030 59.141 58.200 -0.148 0.000 0.988 315 S CB -0.021 63.113 63.200 -0.110 0.000 0.838 315 S HN 0.381 nan 8.310 nan 0.000 0.462 316 Q N 0.688 120.285 119.800 -0.339 0.000 2.172 316 Q HA 0.112 4.453 4.340 0.001 0.000 0.200 316 Q C 2.219 178.083 176.000 -0.227 0.000 0.964 316 Q CA 0.805 56.415 55.803 -0.321 0.000 0.855 316 Q CB -0.554 27.900 28.738 -0.473 0.000 0.918 316 Q HN 0.556 nan 8.270 nan 0.000 0.444 317 L N 0.752 121.840 121.223 -0.224 0.000 2.456 317 L HA -0.140 4.201 4.340 0.001 0.000 0.224 317 L C 1.876 178.642 176.870 -0.173 0.000 1.148 317 L CA 0.655 55.369 54.840 -0.209 0.000 0.825 317 L CB -0.210 41.709 42.059 -0.232 0.000 0.937 317 L HN 0.211 nan 8.230 nan 0.000 0.450 318 E N -0.345 119.767 120.200 -0.148 0.000 2.338 318 E HA -0.157 4.194 4.350 0.001 0.000 0.197 318 E C 1.834 178.371 176.600 -0.106 0.000 1.007 318 E CA 1.199 57.528 56.400 -0.118 0.000 0.849 318 E CB 0.052 29.692 29.700 -0.099 0.000 0.774 318 E HN 0.458 nan 8.360 nan 0.000 0.506 319 S N -0.233 115.401 115.700 -0.110 0.000 2.634 319 S HA 0.120 4.590 4.470 0.001 0.000 0.221 319 S C 0.393 174.940 174.600 -0.089 0.000 0.952 319 S CA -0.525 57.623 58.200 -0.087 0.000 0.930 319 S CB 0.286 63.440 63.200 -0.077 0.000 0.780 319 S HN -0.126 nan 8.310 nan 0.000 0.498 320 V N 3.824 123.667 119.914 -0.118 0.000 2.383 320 V HA 0.424 4.545 4.120 0.001 0.000 0.275 320 V C -2.341 173.665 176.094 -0.145 0.000 1.036 320 V CA -1.990 60.233 62.300 -0.130 0.000 0.889 320 V CB 0.944 32.663 31.823 -0.174 0.000 0.985 320 V HN 0.268 nan 8.190 nan 0.000 0.459 321 P HA 0.217 nan 4.420 nan 0.000 0.271 321 P C -0.040 177.048 177.300 -0.353 0.000 1.216 321 P CA 0.011 63.020 63.100 -0.152 0.000 0.776 321 P CB 0.299 32.005 31.700 0.011 0.000 0.881 322 D N -0.948 119.311 120.400 -0.235 0.000 2.811 322 D HA -0.182 4.459 4.640 0.001 0.000 0.231 322 D C -0.103 176.071 176.300 -0.211 0.000 1.157 322 D CA 0.678 54.544 54.000 -0.223 0.000 0.716 322 D CB -1.030 39.622 40.800 -0.246 0.000 1.077 322 D HN 0.220 nan 8.370 nan 0.000 0.428 323 L N 0.928 122.039 121.223 -0.186 0.000 2.331 323 L HA 0.271 4.612 4.340 0.001 0.000 0.278 323 L C 0.242 177.030 176.870 -0.136 0.000 1.106 323 L CA 0.533 55.287 54.840 -0.143 0.000 0.824 323 L CB 1.331 43.286 42.059 -0.173 0.000 1.142 323 L HN -0.112 nan 8.230 nan 0.000 0.443 324 T N 6.423 120.900 114.554 -0.129 0.000 2.779 324 T HA 0.542 4.892 4.350 0.001 0.000 0.280 324 T C -0.175 174.280 174.700 -0.408 0.000 0.987 324 T CA -0.386 61.547 62.100 -0.278 0.000 0.966 324 T CB 0.689 69.363 68.868 -0.324 0.000 0.933 324 T HN 0.404 nan 8.240 nan 0.000 0.442 325 L N 3.225 124.186 121.223 -0.438 0.000 2.334 325 L HA 0.605 4.946 4.340 0.001 0.000 0.275 325 L C -1.058 175.443 176.870 -0.614 0.000 1.036 325 L CA -1.132 53.487 54.840 -0.369 0.000 0.807 325 L CB 1.129 43.085 42.059 -0.171 0.000 1.231 325 L HN 0.640 nan 8.230 nan 0.000 0.438 326 Y N 0.329 120.546 120.300 -0.138 0.000 2.376 326 Y HA 0.734 5.285 4.550 0.002 0.000 0.340 326 Y C 0.626 176.447 175.900 -0.133 0.000 0.965 326 Y CA -0.630 57.305 58.100 -0.275 0.000 1.078 326 Y CB 2.144 40.256 38.460 -0.581 0.000 1.193 326 Y HN 0.747 nan 8.280 nan 0.000 0.452 327 G N 3.012 111.867 108.800 0.091 0.000 2.440 327 G HA2 0.020 3.981 3.960 0.001 0.000 0.684 327 G HA3 0.020 3.981 3.960 0.001 0.000 0.684 327 G C -3.344 171.590 174.900 0.057 0.000 1.309 327 G CA -1.463 43.691 45.100 0.090 0.000 0.931 327 G HN 0.431 nan 8.290 nan 0.000 0.612 328 P HA 0.255 nan 4.420 nan 0.000 0.276 328 P C 0.527 177.834 177.300 0.011 0.000 1.252 328 P CA -0.176 62.944 63.100 0.032 0.000 0.802 328 P CB 0.954 32.673 31.700 0.031 0.000 1.035 329 Q N 0.694 120.501 119.800 0.011 0.000 2.224 329 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 329 Q C 1.211 177.217 176.000 0.011 0.000 0.970 329 Q CA 1.285 57.093 55.803 0.009 0.000 0.865 329 Q CB -0.339 28.409 28.738 0.017 0.000 0.922 329 Q HN 0.552 nan 8.270 nan 0.000 0.445 330 N N 1.184 119.890 118.700 0.010 0.000 2.362 330 N HA -0.049 4.692 4.740 0.001 0.000 0.211 330 N C -0.479 175.007 175.510 -0.040 0.000 1.170 330 N CA -0.168 52.882 53.050 -0.001 0.000 0.828 330 N CB -0.295 38.200 38.487 0.014 0.000 1.034 330 N HN 0.156 nan 8.380 nan 0.000 0.475 331 R N 0.066 120.536 120.500 -0.049 0.000 2.678 331 R HA 0.098 4.439 4.340 0.001 0.000 0.264 331 R C -0.345 175.877 176.300 -0.130 0.000 0.995 331 R CA 0.035 56.093 56.100 -0.069 0.000 1.098 331 R CB 0.316 30.580 30.300 -0.060 0.000 0.949 331 R HN 0.100 nan 8.270 nan 0.000 0.422 332 L N 2.383 123.513 121.223 -0.153 0.000 2.325 332 L HA 0.345 4.686 4.340 0.001 0.000 0.278 332 L C 1.420 178.077 176.870 -0.355 0.000 1.023 332 L CA 0.165 54.836 54.840 -0.281 0.000 0.811 332 L CB 1.755 43.626 42.059 -0.314 0.000 1.249 332 L HN 1.104 nan 8.230 nan 0.000 0.431 333 G N 2.654 111.172 108.800 -0.471 0.000 2.746 333 G HA2 -0.310 3.650 3.960 0.001 0.000 0.236 333 G HA3 -0.310 3.650 3.960 0.001 0.000 0.236 333 G C 0.229 175.055 174.900 -0.124 0.000 1.172 333 G CA 0.715 45.610 45.100 -0.341 0.000 0.736 333 G HN 0.727 nan 8.290 nan 0.000 0.519 334 V N -1.448 118.405 119.914 -0.101 0.000 2.769 334 V HA 0.847 4.968 4.120 0.001 0.000 0.312 334 V C -0.004 176.066 176.094 -0.040 0.000 1.061 334 V CA -1.468 60.800 62.300 -0.053 0.000 0.931 334 V CB 2.119 33.912 31.823 -0.050 0.000 1.010 334 V HN 0.483 nan 8.190 nan 0.000 0.433 335 I N 3.278 123.852 120.570 0.006 0.000 2.410 335 I HA 0.730 4.901 4.170 0.001 0.000 0.286 335 I C 0.302 176.509 176.117 0.149 0.000 1.009 335 I CA -0.708 60.629 61.300 0.061 0.000 1.111 335 I CB 1.741 39.777 38.000 0.061 0.000 1.262 335 I HN 0.909 nan 8.210 nan 0.000 0.443 336 A N 7.560 130.444 122.820 0.108 0.000 2.276 336 A HA 0.878 5.199 4.320 0.001 0.000 0.316 336 A C -0.769 176.989 177.584 0.290 0.000 1.229 336 A CA -0.235 51.849 52.037 0.078 0.000 0.851 336 A CB 0.306 19.311 19.000 0.009 0.000 1.165 336 A HN 0.669 nan 8.150 nan 0.000 0.513 337 F N 0.537 120.566 119.950 0.133 0.000 2.711 337 F HA 0.738 5.266 4.527 0.002 0.000 0.313 337 F C -1.005 174.910 175.800 0.191 0.000 1.141 337 F CA -1.291 56.768 58.000 0.099 0.000 0.941 337 F CB 1.374 40.365 39.000 -0.015 0.000 1.349 337 F HN 0.354 nan 8.300 nan 0.000 0.464 338 N N 1.023 119.923 118.700 0.334 0.000 2.229 338 N HA 0.531 5.272 4.740 0.001 0.000 0.298 338 N C -2.184 173.463 175.510 0.229 0.000 1.114 338 N CA -0.510 52.674 53.050 0.223 0.000 0.776 338 N CB 2.785 41.391 38.487 0.198 0.000 1.501 338 N HN 0.808 nan 8.380 nan 0.000 0.474 339 L N 1.989 123.343 121.223 0.220 0.000 2.276 339 L HA 0.541 4.882 4.340 0.001 0.000 0.286 339 L C 1.136 178.050 176.870 0.073 0.000 1.024 339 L CA 0.503 55.442 54.840 0.165 0.000 0.826 339 L CB 0.448 42.670 42.059 0.273 0.000 1.211 339 L HN 0.860 nan 8.230 nan 0.000 0.422 340 G N 4.816 113.580 108.800 -0.061 0.000 2.652 340 G HA2 -0.355 3.606 3.960 0.001 0.000 0.318 340 G HA3 -0.355 3.606 3.960 0.001 0.000 0.318 340 G C 0.610 175.425 174.900 -0.142 0.000 1.295 340 G CA 0.602 45.633 45.100 -0.116 0.000 0.999 340 G HN 0.606 nan 8.290 nan 0.000 0.548 341 K N 1.639 121.861 120.400 -0.296 0.000 2.358 341 K HA 0.145 4.466 4.320 0.001 0.000 0.197 341 K C 0.631 177.152 176.600 -0.131 0.000 1.025 341 K CA 0.046 56.231 56.287 -0.170 0.000 1.104 341 K CB 0.121 32.549 32.500 -0.119 0.000 0.855 341 K HN 0.661 nan 8.250 nan 0.000 0.531 342 H N 1.110 120.254 119.070 0.123 0.000 2.848 342 H HA 0.009 4.566 4.556 0.001 0.000 0.341 342 H C 0.431 175.849 175.328 0.151 0.000 1.060 342 H CA 0.148 56.283 56.048 0.146 0.000 1.444 342 H CB 0.396 30.247 29.762 0.148 0.000 1.446 342 H HN 0.071 nan 8.280 nan 0.000 0.583 343 H N 1.761 120.972 119.070 0.235 0.000 2.848 343 H HA 0.045 4.602 4.556 0.001 0.000 0.341 343 H C 0.813 176.253 175.328 0.186 0.000 1.060 343 H CA 0.364 56.519 56.048 0.179 0.000 1.444 343 H CB 0.877 30.740 29.762 0.167 0.000 1.446 343 H HN 0.764 nan 8.280 nan 0.000 0.583 344 A N 5.353 128.099 122.820 -0.124 0.000 1.948 344 A HA -0.286 4.035 4.320 0.001 0.000 0.220 344 A C 2.152 179.882 177.584 0.242 0.000 1.177 344 A CA 1.727 53.781 52.037 0.028 0.000 0.636 344 A CB -1.114 17.809 19.000 -0.128 0.000 0.815 344 A HN 0.900 nan 8.150 nan 0.000 0.449 345 Y N 1.173 121.764 120.300 0.484 0.000 2.151 345 Y HA -0.273 4.277 4.550 0.001 0.000 0.284 345 Y C 1.889 177.888 175.900 0.165 0.000 1.166 345 Y CA 2.237 60.482 58.100 0.241 0.000 1.163 345 Y CB -0.157 38.368 38.460 0.109 0.000 0.974 345 Y HN 0.380 nan 8.280 nan 0.000 0.511 346 D N -0.600 119.992 120.400 0.320 0.000 2.117 346 D HA -0.154 4.487 4.640 0.001 0.000 0.198 346 D C 2.405 178.850 176.300 0.242 0.000 0.982 346 D CA 1.617 55.760 54.000 0.239 0.000 0.828 346 D CB -0.387 40.617 40.800 0.340 0.000 0.967 346 D HN 0.347 nan 8.370 nan 0.000 0.464 347 V N 1.239 121.286 119.914 0.222 0.000 2.343 347 V HA -0.160 3.961 4.120 0.001 0.000 0.247 347 V C 2.587 178.777 176.094 0.159 0.000 1.051 347 V CA 2.032 64.459 62.300 0.213 0.000 1.036 347 V CB -1.015 30.939 31.823 0.217 0.000 0.654 347 V HN 0.229 nan 8.190 nan 0.000 0.451 348 G N -0.494 108.335 108.800 0.048 0.000 2.422 348 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 348 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 348 G C 1.801 176.640 174.900 -0.101 0.000 1.146 348 G CA 1.136 46.221 45.100 -0.024 0.000 0.769 348 G HN 0.533 nan 8.290 nan 0.000 0.547 349 S N 0.482 116.054 115.700 -0.214 0.000 2.383 349 S HA -0.007 4.464 4.470 0.001 0.000 0.227 349 S C 1.952 176.385 174.600 -0.279 0.000 1.026 349 S CA 0.754 58.773 58.200 -0.302 0.000 0.981 349 S CB -0.354 62.590 63.200 -0.426 0.000 0.818 349 S HN 0.347 nan 8.310 nan 0.000 0.472 350 F N 1.621 121.439 119.950 -0.220 0.000 2.146 350 F HA 0.050 4.578 4.527 0.001 0.000 0.298 350 F C 2.024 177.520 175.800 -0.506 0.000 1.096 350 F CA 0.782 58.562 58.000 -0.367 0.000 1.275 350 F CB -0.444 38.399 39.000 -0.260 0.000 1.008 350 F HN 0.100 nan 8.300 nan 0.000 0.480 351 L N -0.240 120.995 121.223 0.019 0.000 2.046 351 L HA -0.254 4.087 4.340 0.001 0.000 0.208 351 L C 2.084 178.981 176.870 0.044 0.000 1.077 351 L CA 1.775 56.691 54.840 0.127 0.000 0.747 351 L CB -0.653 41.522 42.059 0.194 0.000 0.896 351 L HN 0.122 nan 8.230 nan 0.000 0.432 352 D N 0.026 120.404 120.400 -0.036 0.000 2.178 352 D HA -0.232 4.409 4.640 0.001 0.000 0.201 352 D C 1.887 178.148 176.300 -0.066 0.000 0.980 352 D CA 1.230 55.208 54.000 -0.036 0.000 0.842 352 D CB -0.006 40.750 40.800 -0.073 0.000 0.948 352 D HN 0.162 nan 8.370 nan 0.000 0.472 353 N N -1.600 116.985 118.700 -0.192 0.000 2.309 353 N HA -0.158 4.582 4.740 0.001 0.000 0.182 353 N C 0.638 176.097 175.510 -0.085 0.000 1.018 353 N CA 0.801 53.728 53.050 -0.204 0.000 0.876 353 N CB -0.127 38.148 38.487 -0.353 0.000 0.972 353 N HN 0.203 nan 8.380 nan 0.000 0.434 354 Y N -0.587 119.751 120.300 0.062 0.000 2.529 354 Y HA 0.302 4.852 4.550 0.001 0.000 0.290 354 Y C 1.826 177.761 175.900 0.058 0.000 1.177 354 Y CA 0.122 58.262 58.100 0.067 0.000 1.305 354 Y CB -0.329 38.181 38.460 0.083 0.000 1.047 354 Y HN 0.112 nan 8.280 nan 0.000 0.522 355 G N 0.344 109.244 108.800 0.167 0.000 2.157 355 G HA2 -0.280 3.681 3.960 0.001 0.000 0.248 355 G HA3 -0.280 3.681 3.960 0.001 0.000 0.248 355 G C 0.006 174.988 174.900 0.138 0.000 0.979 355 G CA -0.016 45.162 45.100 0.130 0.000 0.650 355 G HN 0.307 nan 8.290 nan 0.000 0.529 356 I N 1.467 122.130 120.570 0.154 0.000 2.321 356 I HA 0.601 4.771 4.170 0.001 0.000 0.291 356 I C 0.640 176.820 176.117 0.106 0.000 0.998 356 I CA -0.474 60.912 61.300 0.143 0.000 1.227 356 I CB 1.832 39.938 38.000 0.176 0.000 1.368 356 I HN 0.234 nan 8.210 nan 0.000 0.466 357 A N 7.547 130.419 122.820 0.087 0.000 2.294 357 A HA 0.674 4.995 4.320 0.001 0.000 0.316 357 A C -0.191 177.375 177.584 -0.030 0.000 1.359 357 A CA -0.439 51.621 52.037 0.038 0.000 0.956 357 A CB 0.359 19.409 19.000 0.083 0.000 1.155 357 A HN 0.598 nan 8.150 nan 0.000 0.544 358 V N 0.424 120.342 119.914 0.007 0.000 3.046 358 V HA 0.877 4.997 4.120 0.001 0.000 0.316 358 V C -0.253 175.844 176.094 0.006 0.000 1.104 358 V CA -1.283 61.025 62.300 0.014 0.000 1.006 358 V CB 1.623 33.499 31.823 0.089 0.000 1.058 358 V HN 0.865 nan 8.190 nan 0.000 0.440 359 R N 1.207 121.728 120.500 0.036 0.000 2.486 359 R HA 0.777 5.118 4.340 0.001 0.000 0.286 359 R C -0.144 176.207 176.300 0.085 0.000 0.999 359 R CA 0.615 56.759 56.100 0.074 0.000 0.993 359 R CB 1.526 31.932 30.300 0.178 0.000 1.084 359 R HN 1.268 nan 8.270 nan 0.000 0.487 360 T N -0.181 114.344 114.554 -0.049 0.000 2.906 360 T HA 0.871 5.222 4.350 0.001 0.000 0.295 360 T C 0.180 174.708 174.700 -0.287 0.000 1.061 360 T CA -0.064 61.976 62.100 -0.101 0.000 1.000 360 T CB 1.937 70.779 68.868 -0.044 0.000 1.103 360 T HN 0.859 nan 8.240 nan 0.000 0.486 361 G N 1.377 109.990 108.800 -0.311 0.000 2.255 361 G HA2 0.008 3.968 3.960 0.001 0.000 0.216 361 G HA3 0.008 3.968 3.960 0.001 0.000 0.216 361 G C 0.224 174.883 174.900 -0.402 0.000 1.307 361 G CA 0.073 44.962 45.100 -0.352 0.000 1.162 361 G HN 1.421 nan 8.290 nan 0.000 0.494 362 H N -0.191 118.713 119.070 -0.276 0.000 2.586 362 H HA 0.324 4.881 4.556 0.002 0.000 0.273 362 H C 0.890 176.142 175.328 -0.128 0.000 0.997 362 H CA 0.469 56.435 56.048 -0.138 0.000 1.177 362 H CB 0.003 29.743 29.762 -0.037 0.000 1.471 362 H HN 0.760 nan 8.280 nan 0.000 0.538 366 M N 0.049 119.676 119.600 0.045 0.000 2.080 366 M HA -0.084 4.397 4.480 0.001 0.000 0.260 366 M C -0.695 175.640 176.300 0.057 0.000 1.068 366 M CA 2.374 57.690 55.300 0.026 0.000 1.109 366 M CB -1.021 31.557 32.600 -0.037 0.000 1.342 366 M HN 0.395 nan 8.290 nan 0.000 0.405 367 P HA -0.173 nan 4.420 nan 0.000 0.216 367 P C 1.480 178.832 177.300 0.087 0.000 1.150 367 P CA 1.006 64.145 63.100 0.064 0.000 0.837 367 P CB -0.138 31.596 31.700 0.057 0.000 0.786 368 L N -1.542 119.735 121.223 0.091 0.000 2.056 368 L HA -0.098 4.242 4.340 0.001 0.000 0.207 368 L C 2.037 179.034 176.870 0.211 0.000 1.078 368 L CA 2.051 56.977 54.840 0.143 0.000 0.749 368 L CB -1.343 40.785 42.059 0.115 0.000 0.901 368 L HN -0.111 nan 8.230 nan 0.000 0.433 369 M N -0.442 119.237 119.600 0.131 0.000 2.117 369 M HA -0.103 4.378 4.480 0.001 0.000 0.262 369 M C 2.439 178.798 176.300 0.099 0.000 1.065 369 M CA 1.739 57.099 55.300 0.100 0.000 1.114 369 M CB -1.811 30.832 32.600 0.073 0.000 1.361 369 M HN 0.405 nan 8.290 nan 0.000 0.408 370 A N -0.466 122.404 122.820 0.082 0.000 1.908 370 A HA -0.233 4.088 4.320 0.001 0.000 0.218 370 A C 2.168 179.773 177.584 0.035 0.000 1.181 370 A CA 1.627 53.694 52.037 0.052 0.000 0.627 370 A CB -1.271 17.755 19.000 0.043 0.000 0.818 370 A HN 0.526 nan 8.150 nan 0.000 0.445 371 Y N -0.809 119.457 120.300 -0.057 0.000 2.114 371 Y HA -0.274 4.276 4.550 0.001 0.000 0.282 371 Y C 1.817 177.587 175.900 -0.217 0.000 1.165 371 Y CA 2.052 60.051 58.100 -0.169 0.000 1.148 371 Y CB -0.488 37.806 38.460 -0.276 0.000 0.972 371 Y HN 0.376 nan 8.280 nan 0.000 0.504 372 Y N 0.868 121.108 120.300 -0.101 0.000 2.529 372 Y HA 0.072 4.623 4.550 0.002 0.000 0.290 372 Y C 0.546 176.380 175.900 -0.110 0.000 1.177 372 Y CA 0.535 58.556 58.100 -0.132 0.000 1.305 372 Y CB -1.051 37.359 38.460 -0.083 0.000 1.047 372 Y HN 0.254 nan 8.280 nan 0.000 0.522 373 N N -0.644 118.054 118.700 -0.003 0.000 2.727 373 N HA -0.154 4.587 4.740 0.001 0.000 0.249 373 N C -1.199 174.329 175.510 0.030 0.000 1.048 373 N CA 0.571 53.622 53.050 0.001 0.000 0.714 373 N CB -1.354 37.121 38.487 -0.021 0.000 0.959 373 N HN 0.146 nan 8.380 nan 0.000 0.544 374 V N -3.882 116.047 119.914 0.025 0.000 2.876 374 V HA 0.672 4.793 4.120 0.001 0.000 0.312 374 V C -1.755 174.339 176.094 0.000 0.000 1.085 374 V CA -1.501 60.797 62.300 -0.003 0.000 0.945 374 V CB 2.302 34.088 31.823 -0.060 0.000 1.017 374 V HN -0.179 nan 8.190 nan 0.000 0.428 375 P HA 0.305 nan 4.420 nan 0.000 0.224 375 P C 0.355 177.674 177.300 0.032 0.000 1.157 375 P CA 1.352 64.479 63.100 0.045 0.000 0.799 375 P CB 0.648 32.403 31.700 0.093 0.000 0.809 376 A N -1.137 121.645 122.820 -0.064 0.000 2.599 376 A HA 0.804 5.125 4.320 0.001 0.000 0.290 376 A C -1.163 176.336 177.584 -0.141 0.000 1.101 376 A CA -0.607 51.377 52.037 -0.089 0.000 0.674 376 A CB 1.167 20.099 19.000 -0.112 0.000 1.277 376 A HN -0.075 nan 8.150 nan 0.000 0.419 377 M N -0.152 119.405 119.600 -0.071 0.000 2.618 377 M HA 0.440 4.921 4.480 0.001 0.000 0.281 377 M C -1.152 175.132 176.300 -0.026 0.000 1.267 377 M CA -0.416 54.833 55.300 -0.085 0.000 0.845 377 M CB 2.328 34.849 32.600 -0.133 0.000 1.732 377 M HN 0.703 nan 8.290 nan 0.000 0.461 378 C N 1.033 120.138 119.300 -0.325 0.000 2.364 378 C HA 0.747 5.208 4.460 0.001 0.000 0.356 378 C C 0.062 174.727 174.990 -0.541 0.000 1.201 378 C CA -0.561 58.153 59.018 -0.506 0.000 2.227 378 C CB 1.117 28.141 27.740 -1.194 0.000 2.387 378 C HN 0.812 nan 8.230 nan 0.000 0.546 379 R N 1.084 121.429 120.500 -0.259 0.000 2.515 379 R HA 0.595 4.935 4.340 0.001 0.000 0.291 379 R C -1.212 175.106 176.300 0.029 0.000 1.046 379 R CA -0.123 55.883 56.100 -0.158 0.000 0.914 379 R CB 1.241 31.335 30.300 -0.344 0.000 1.191 379 R HN 0.898 nan 8.270 nan 0.000 0.435 380 A N 2.841 125.759 122.820 0.164 0.000 2.292 380 A HA 0.558 4.879 4.320 0.001 0.000 0.319 380 A C -0.663 176.949 177.584 0.046 0.000 1.206 380 A CA -0.521 51.597 52.037 0.135 0.000 0.835 380 A CB 1.323 20.440 19.000 0.195 0.000 1.164 380 A HN 0.692 nan 8.150 nan 0.000 0.505 381 S N 1.663 117.370 115.700 0.010 0.000 2.541 381 S HA 0.611 5.082 4.470 0.001 0.000 0.283 381 S C -0.449 174.165 174.600 0.022 0.000 1.196 381 S CA -0.420 57.784 58.200 0.007 0.000 1.062 381 S CB 0.832 64.037 63.200 0.008 0.000 1.009 381 S HN 0.551 nan 8.310 nan 0.000 0.502 382 L N 2.678 123.907 121.223 0.010 0.000 2.408 382 L HA 0.542 4.883 4.340 0.001 0.000 0.257 382 L C 0.313 177.193 176.870 0.017 0.000 1.053 382 L CA -0.464 54.381 54.840 0.007 0.000 0.922 382 L CB 0.661 42.691 42.059 -0.048 0.000 1.261 382 L HN 0.754 nan 8.230 nan 0.000 0.458 383 A N 3.035 125.874 122.820 0.032 0.000 2.239 383 A HA 0.497 4.818 4.320 0.001 0.000 0.303 383 A C 1.267 178.836 177.584 -0.025 0.000 1.114 383 A CA -0.561 51.458 52.037 -0.030 0.000 0.871 383 A CB 0.681 19.557 19.000 -0.207 0.000 1.201 383 A HN 0.834 nan 8.150 nan 0.000 0.506 384 M N -0.775 118.782 119.600 -0.072 0.000 2.358 384 M HA -0.109 4.371 4.480 0.001 0.000 0.264 384 M C 1.004 177.397 176.300 0.156 0.000 1.064 384 M CA 2.158 57.491 55.300 0.055 0.000 1.093 384 M CB -0.648 31.953 32.600 0.003 0.000 1.401 384 M HN 0.779 nan 8.290 nan 0.000 0.440 385 Y N -0.262 120.098 120.300 0.101 0.000 2.457 385 Y HA 0.503 5.053 4.550 0.001 0.000 0.263 385 Y C -0.445 175.519 175.900 0.106 0.000 1.164 385 Y CA -1.865 56.237 58.100 0.002 0.000 1.274 385 Y CB -1.814 36.445 38.460 -0.334 0.000 1.097 385 Y HN 0.257 nan 8.280 nan 0.000 0.523 386 N N 0.829 119.774 118.700 0.408 0.000 2.493 386 N HA 0.445 5.186 4.740 0.001 0.000 0.275 386 N C -0.048 175.663 175.510 0.334 0.000 1.186 386 N CA 0.069 53.324 53.050 0.342 0.000 0.978 386 N CB 0.938 39.572 38.487 0.245 0.000 1.184 386 N HN 0.336 nan 8.380 nan 0.000 0.487 387 T N -2.867 111.834 114.554 0.245 0.000 2.907 387 T HA 0.313 4.664 4.350 0.001 0.000 0.290 387 T C 0.545 175.332 174.700 0.144 0.000 1.066 387 T CA -0.520 61.732 62.100 0.253 0.000 1.012 387 T CB 1.088 70.091 68.868 0.226 0.000 1.184 387 T HN 0.436 nan 8.240 nan 0.000 0.522 388 H N 0.022 119.122 119.070 0.051 0.000 2.353 388 H HA -0.048 4.508 4.556 0.001 0.000 0.298 388 H C 2.167 177.552 175.328 0.095 0.000 1.103 388 H CA 2.356 58.378 56.048 -0.043 0.000 1.293 388 H CB 0.079 29.640 29.762 -0.336 0.000 1.372 388 H HN 0.873 nan 8.280 nan 0.000 0.501 389 E N 0.839 121.154 120.200 0.192 0.000 2.110 389 E HA -0.208 4.143 4.350 0.001 0.000 0.193 389 E C 1.641 178.318 176.600 0.128 0.000 0.988 389 E CA 1.224 57.711 56.400 0.144 0.000 0.804 389 E CB 0.089 29.855 29.700 0.109 0.000 0.745 389 E HN 0.631 nan 8.360 nan 0.000 0.458 390 E N -0.092 120.185 120.200 0.129 0.000 2.106 390 E HA -0.140 4.211 4.350 0.001 0.000 0.192 390 E C 2.189 178.849 176.600 0.100 0.000 0.984 390 E CA 1.134 57.602 56.400 0.114 0.000 0.806 390 E CB 0.150 29.927 29.700 0.127 0.000 0.750 390 E HN 0.135 nan 8.360 nan 0.000 0.458 391 V N 2.089 122.071 119.914 0.113 0.000 2.343 391 V HA -0.252 3.869 4.120 0.001 0.000 0.247 391 V C 1.642 177.784 176.094 0.079 0.000 1.051 391 V CA 1.955 64.309 62.300 0.090 0.000 1.036 391 V CB -0.425 31.482 31.823 0.140 0.000 0.654 391 V HN 0.219 nan 8.190 nan 0.000 0.451 392 D N -0.110 120.375 120.400 0.142 0.000 2.144 392 D HA -0.151 4.490 4.640 0.001 0.000 0.199 392 D C 2.387 178.707 176.300 0.033 0.000 0.984 392 D CA 1.161 55.215 54.000 0.090 0.000 0.834 392 D CB -0.271 40.606 40.800 0.130 0.000 0.955 392 D HN 0.401 nan 8.370 nan 0.000 0.465 393 R N -0.033 120.493 120.500 0.043 0.000 2.081 393 R HA -0.096 4.245 4.340 0.001 0.000 0.235 393 R C 2.304 178.609 176.300 0.007 0.000 1.131 393 R CA 0.524 56.633 56.100 0.016 0.000 0.960 393 R CB -0.403 29.923 30.300 0.043 0.000 0.856 393 R HN 0.146 nan 8.270 nan 0.000 0.436 394 L N 0.672 121.910 121.223 0.025 0.000 2.017 394 L HA -0.145 4.195 4.340 0.001 0.000 0.208 394 L C 2.036 178.880 176.870 -0.043 0.000 1.073 394 L CA 1.612 56.461 54.840 0.015 0.000 0.745 394 L CB -0.336 41.724 42.059 0.001 0.000 0.894 394 L HN -0.097 nan 8.230 nan 0.000 0.432 395 V N -0.603 119.268 119.914 -0.072 0.000 2.295 395 V HA -0.302 3.819 4.120 0.001 0.000 0.246 395 V C 2.500 178.548 176.094 -0.077 0.000 1.049 395 V CA 2.280 64.518 62.300 -0.103 0.000 1.024 395 V CB -1.106 30.651 31.823 -0.110 0.000 0.648 395 V HN 0.559 nan 8.190 nan 0.000 0.447 396 T N 0.308 114.822 114.554 -0.067 0.000 2.684 396 T HA -0.135 4.215 4.350 0.001 0.000 0.267 396 T C 1.902 176.537 174.700 -0.109 0.000 1.036 396 T CA 1.636 63.687 62.100 -0.083 0.000 1.148 396 T CB -0.705 68.109 68.868 -0.091 0.000 0.863 396 T HN 0.634 nan 8.240 nan 0.000 0.436 397 G N 1.290 110.018 108.800 -0.119 0.000 2.440 397 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 397 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 397 G C 1.489 176.443 174.900 0.090 0.000 1.154 397 G CA 0.558 45.611 45.100 -0.078 0.000 0.767 397 G HN 0.453 nan 8.290 nan 0.000 0.552 398 L N -0.282 120.968 121.223 0.045 0.000 2.093 398 L HA -0.093 4.248 4.340 0.001 0.000 0.208 398 L C 3.117 180.007 176.870 0.033 0.000 1.085 398 L CA 1.053 55.917 54.840 0.040 0.000 0.755 398 L CB -0.422 41.602 42.059 -0.058 0.000 0.904 398 L HN 0.269 nan 8.230 nan 0.000 0.435 399 Q N -0.353 119.447 119.800 -0.000 0.000 2.079 399 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 399 Q C 2.410 178.429 176.000 0.032 0.000 0.974 399 Q CA 1.291 57.106 55.803 0.021 0.000 0.840 399 Q CB -0.038 28.692 28.738 -0.014 0.000 0.898 399 Q HN 0.426 nan 8.270 nan 0.000 0.430 400 R N 0.265 120.764 120.500 -0.001 0.000 2.073 400 R HA -0.113 4.228 4.340 0.001 0.000 0.234 400 R C 2.301 178.589 176.300 -0.019 0.000 1.134 400 R CA 1.262 57.359 56.100 -0.005 0.000 0.952 400 R CB -0.410 29.873 30.300 -0.027 0.000 0.850 400 R HN 0.274 nan 8.270 nan 0.000 0.433 401 I N -0.273 120.286 120.570 -0.019 0.000 2.127 401 I HA -0.358 3.813 4.170 0.001 0.000 0.241 401 I C 2.691 178.696 176.117 -0.188 0.000 1.075 401 I CA 1.505 62.667 61.300 -0.230 0.000 1.334 401 I CB -0.546 37.346 38.000 -0.180 0.000 1.040 401 I HN 0.324 nan 8.210 nan 0.000 0.405 402 H N 1.282 120.289 119.070 -0.104 0.000 2.353 402 H HA -0.137 4.420 4.556 0.001 0.000 0.300 402 H C 2.525 177.841 175.328 -0.021 0.000 1.090 402 H CA 1.529 57.574 56.048 -0.004 0.000 1.327 402 H CB 0.188 29.981 29.762 0.051 0.000 1.383 402 H HN 0.233 nan 8.280 nan 0.000 0.508 403 R N -0.077 120.394 120.500 -0.048 0.000 2.083 403 R HA -0.149 4.192 4.340 0.001 0.000 0.237 403 R C 2.534 178.763 176.300 -0.119 0.000 1.137 403 R CA 1.360 57.405 56.100 -0.091 0.000 0.951 403 R CB -0.259 30.019 30.300 -0.037 0.000 0.851 403 R HN 0.226 nan 8.270 nan 0.000 0.434 404 L N 0.856 121.999 121.223 -0.134 0.000 1.988 404 L HA -0.126 4.215 4.340 0.001 0.000 0.207 404 L C 1.872 178.644 176.870 -0.163 0.000 1.071 404 L CA 1.758 56.515 54.840 -0.139 0.000 0.744 404 L CB -0.234 41.726 42.059 -0.166 0.000 0.893 404 L HN 0.123 nan 8.230 nan 0.000 0.433 405 L N -0.680 120.381 121.223 -0.270 0.000 2.509 405 L HA 0.203 4.543 4.340 0.001 0.000 0.222 405 L C 1.431 178.268 176.870 -0.056 0.000 1.123 405 L CA 0.075 54.774 54.840 -0.235 0.000 0.856 405 L CB -1.157 40.561 42.059 -0.568 0.000 0.985 405 L HN 0.355 nan 8.230 nan 0.000 0.456 406 G N 0.000 108.744 108.800 -0.094 0.000 5.446 406 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 406 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 406 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925