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 1u19_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD DEASTTVSKT ETSQVAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 0.535 119.216 118.700 -0.032 0.000 2.171 2 N HA 0.034 4.772 4.740 -0.003 0.000 0.184 2 N C 0.947 176.365 175.510 -0.153 0.000 1.021 2 N CA 1.353 54.348 53.050 -0.093 0.000 0.854 2 N CB 0.528 38.968 38.487 -0.078 0.000 0.994 2 N HN 0.819 nan 8.380 nan 0.000 0.426 3 G N -0.791 107.934 108.800 -0.125 0.000 2.753 3 G HA2 0.496 4.454 3.960 -0.003 0.000 0.285 3 G HA3 0.496 4.454 3.960 -0.003 0.000 0.285 3 G C -1.017 173.678 174.900 -0.341 0.000 1.344 3 G CA -0.206 44.672 45.100 -0.371 0.000 1.050 3 G HN -0.023 nan 8.290 nan 0.000 0.532 4 T N 0.488 114.771 114.554 -0.451 0.000 2.892 4 T HA 0.367 4.715 4.350 -0.003 0.000 0.311 4 T C -0.432 174.158 174.700 -0.182 0.000 1.033 4 T CA -0.367 61.628 62.100 -0.174 0.000 0.991 4 T CB 1.304 70.181 68.868 0.015 0.000 0.981 4 T HN 0.590 nan 8.240 nan 0.000 0.457 5 E N 2.599 122.745 120.200 -0.090 0.000 2.266 5 E HA 0.624 4.972 4.350 -0.003 0.000 0.277 5 E C 0.095 176.534 176.600 -0.269 0.000 1.018 5 E CA -0.642 55.739 56.400 -0.031 0.000 0.840 5 E CB 0.850 30.665 29.700 0.192 0.000 1.082 5 E HN 0.685 nan 8.360 nan 0.000 0.395 6 G N 2.555 110.843 108.800 -0.854 0.000 2.788 6 G HA2 0.363 4.321 3.960 -0.003 0.000 0.293 6 G HA3 0.363 4.321 3.960 -0.003 0.000 0.293 6 G C -2.003 172.485 174.900 -0.687 0.000 1.305 6 G CA -1.183 43.188 45.100 -1.215 0.000 1.005 6 G HN 0.546 nan 8.290 nan 0.000 0.496 7 P HA -0.017 nan 4.420 nan 0.000 0.241 7 P C 0.489 177.675 177.300 -0.190 0.000 1.191 7 P CA 0.844 63.835 63.100 -0.183 0.000 0.771 7 P CB 0.533 32.203 31.700 -0.049 0.000 0.929 8 N N -1.593 116.984 118.700 -0.206 0.000 2.193 8 N HA 0.126 4.864 4.740 -0.003 0.000 0.210 8 N C -0.042 175.640 175.510 0.287 0.000 1.215 8 N CA -0.168 52.954 53.050 0.120 0.000 0.901 8 N CB 0.678 39.439 38.487 0.457 0.000 1.060 8 N HN 0.009 nan 8.380 nan 0.000 0.508 9 F N -2.094 117.946 119.950 0.151 0.000 3.215 9 F HA 0.482 5.007 4.527 -0.002 0.000 0.326 9 F C -1.787 174.107 175.800 0.157 0.000 1.189 9 F CA -1.210 56.854 58.000 0.107 0.000 0.905 9 F CB 1.053 40.059 39.000 0.010 0.000 1.485 9 F HN -0.256 nan 8.300 nan 0.000 0.508 10 Y N 1.247 121.707 120.300 0.267 0.000 2.283 10 Y HA 0.565 5.114 4.550 -0.003 0.000 0.329 10 Y C -1.866 174.143 175.900 0.182 0.000 1.181 10 Y CA -1.026 57.177 58.100 0.171 0.000 1.283 10 Y CB 1.163 39.672 38.460 0.082 0.000 1.186 10 Y HN 0.618 nan 8.280 nan 0.000 0.436 11 V N 8.233 128.149 119.914 0.003 0.000 2.427 11 V HA 0.238 4.356 4.120 -0.003 0.000 0.268 11 V C -1.756 174.263 176.094 -0.126 0.000 1.046 11 V CA -1.375 60.933 62.300 0.013 0.000 0.970 11 V CB 1.011 32.900 31.823 0.109 0.000 1.001 11 V HN 0.623 nan 8.190 nan 0.000 0.476 12 P HA 0.126 nan 4.420 nan 0.000 0.238 12 P C -0.739 176.626 177.300 0.109 0.000 1.714 12 P CA 0.306 63.435 63.100 0.049 0.000 0.908 12 P CB -0.382 31.520 31.700 0.337 0.000 1.893 13 F N 0.095 119.983 119.950 -0.103 0.000 2.596 13 F HA 0.371 4.896 4.527 -0.003 0.000 0.311 13 F C -0.225 175.541 175.800 -0.058 0.000 1.116 13 F CA -0.790 57.195 58.000 -0.026 0.000 0.957 13 F CB 2.118 41.179 39.000 0.102 0.000 1.250 13 F HN -0.244 nan 8.300 nan 0.000 0.444 14 S N 3.045 118.438 115.700 -0.511 0.000 2.565 14 S HA 0.172 4.640 4.470 -0.003 0.000 0.276 14 S C 0.251 174.768 174.600 -0.138 0.000 1.326 14 S CA -0.268 57.757 58.200 -0.291 0.000 1.045 14 S CB 0.503 63.509 63.200 -0.323 0.000 0.918 14 S HN 0.699 nan 8.310 nan 0.000 0.505 15 N N 2.622 121.292 118.700 -0.050 0.000 2.327 15 N HA 0.149 4.888 4.740 -0.003 0.000 0.231 15 N C 1.193 176.686 175.510 -0.029 0.000 1.130 15 N CA -0.069 52.978 53.050 -0.005 0.000 0.845 15 N CB -0.058 38.432 38.487 0.005 0.000 1.073 15 N HN 0.744 nan 8.380 nan 0.000 0.496 16 K N -0.802 119.563 120.400 -0.059 0.000 2.063 16 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 16 K C 1.275 177.857 176.600 -0.029 0.000 1.048 16 K CA 1.797 58.054 56.287 -0.050 0.000 0.928 16 K CB -0.053 32.404 32.500 -0.072 0.000 0.713 16 K HN 0.299 nan 8.250 nan 0.000 0.442 17 T N -3.288 111.255 114.554 -0.017 0.000 3.129 17 T HA 0.176 4.524 4.350 -0.003 0.000 0.251 17 T C 1.229 175.919 174.700 -0.016 0.000 1.117 17 T CA 0.448 62.547 62.100 -0.002 0.000 1.034 17 T CB 0.163 69.050 68.868 0.032 0.000 0.968 17 T HN 0.410 nan 8.240 nan 0.000 0.526 18 G N 0.526 109.310 108.800 -0.026 0.000 2.166 18 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.260 18 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.260 18 G C 0.763 175.602 174.900 -0.102 0.000 0.986 18 G CA 0.352 45.423 45.100 -0.048 0.000 0.683 18 G HN 0.666 nan 8.290 nan 0.000 0.527 19 V N -0.010 119.821 119.914 -0.138 0.000 3.541 19 V HA 0.247 4.365 4.120 -0.003 0.000 0.267 19 V C 1.518 177.180 176.094 -0.721 0.000 1.213 19 V CA 0.924 63.032 62.300 -0.320 0.000 1.149 19 V CB 0.271 31.955 31.823 -0.232 0.000 0.822 19 V HN 0.291 nan 8.190 nan 0.000 0.462 20 V N 1.796 121.433 119.914 -0.461 0.000 2.686 20 V HA 0.403 4.521 4.120 -0.003 0.000 0.295 20 V C 0.235 176.160 176.094 -0.281 0.000 1.055 20 V CA -0.039 61.987 62.300 -0.457 0.000 1.050 20 V CB 1.044 32.864 31.823 -0.005 0.000 0.984 20 V HN 0.451 nan 8.190 nan 0.000 0.482 21 R N 1.935 122.323 120.500 -0.187 0.000 2.626 21 R HA 0.370 4.708 4.340 -0.003 0.000 0.274 21 R C -0.624 175.514 176.300 -0.270 0.000 1.031 21 R CA -0.657 55.345 56.100 -0.163 0.000 0.898 21 R CB 1.878 32.075 30.300 -0.171 0.000 1.222 21 R HN 0.702 nan 8.270 nan 0.000 0.455 22 S N 2.883 118.349 115.700 -0.391 0.000 2.715 22 S HA -0.023 4.446 4.470 -0.003 0.000 0.318 22 S C -1.202 173.065 174.600 -0.556 0.000 1.242 22 S CA -0.716 57.027 58.200 -0.762 0.000 1.044 22 S CB 0.450 63.480 63.200 -0.283 0.000 0.760 22 S HN 0.432 nan 8.310 nan 0.000 0.501 23 P HA 0.026 nan 4.420 nan 0.000 0.242 23 P C 0.412 177.621 177.300 -0.151 0.000 1.197 23 P CA 0.647 63.523 63.100 -0.373 0.000 0.765 23 P CB -0.049 31.411 31.700 -0.400 0.000 0.936 24 F N 0.038 120.020 119.950 0.054 0.000 2.721 24 F HA 0.245 4.771 4.527 -0.003 0.000 0.301 24 F C 1.849 177.732 175.800 0.138 0.000 1.096 24 F CA 0.272 58.403 58.000 0.218 0.000 1.308 24 F CB 0.065 39.157 39.000 0.154 0.000 1.086 24 F HN -0.066 nan 8.300 nan 0.000 0.587 25 E N -0.621 119.559 120.200 -0.033 0.000 2.606 25 E HA 0.554 4.902 4.350 -0.003 0.000 0.224 25 E C 0.044 176.202 176.600 -0.737 0.000 0.930 25 E CA 0.045 56.313 56.400 -0.220 0.000 1.125 25 E CB 1.054 30.700 29.700 -0.090 0.000 1.123 25 E HN 0.082 nan 8.360 nan 0.000 0.522 26 A N 1.335 123.431 122.820 -1.206 0.000 2.590 26 A HA 0.467 4.785 4.320 -0.003 0.000 0.294 26 A C -2.971 174.057 177.584 -0.927 0.000 1.046 26 A CA -1.302 50.025 52.037 -1.182 0.000 0.684 26 A CB 0.683 19.387 19.000 -0.494 0.000 1.279 26 A HN -0.205 nan 8.150 nan 0.000 0.415 27 P HA 0.058 nan 4.420 nan 0.000 0.266 27 P C -0.340 176.606 177.300 -0.590 0.000 1.186 27 P CA 0.517 63.285 63.100 -0.553 0.000 0.767 27 P CB 0.395 31.680 31.700 -0.692 0.000 0.820 28 Q N 1.626 120.916 119.800 -0.851 0.000 2.225 28 Q HA 0.108 4.447 4.340 -0.003 0.000 0.259 28 Q C 0.366 175.838 176.000 -0.880 0.000 0.872 28 Q CA -0.122 55.164 55.803 -0.862 0.000 1.042 28 Q CB -0.031 28.405 28.738 -0.504 0.000 1.142 28 Q HN 0.541 nan 8.270 nan 0.000 0.463 29 Y N -0.225 119.725 120.300 -0.583 0.000 2.483 29 Y HA -0.211 4.338 4.550 -0.002 0.000 0.291 29 Y C 1.776 177.516 175.900 -0.268 0.000 1.143 29 Y CA 0.544 58.407 58.100 -0.395 0.000 1.289 29 Y CB -0.667 37.614 38.460 -0.297 0.000 0.983 29 Y HN 0.361 nan 8.280 nan 0.000 0.556 30 Y N -2.972 117.265 120.300 -0.106 0.000 2.529 30 Y HA 0.245 4.793 4.550 -0.003 0.000 0.290 30 Y C 1.305 176.937 175.900 -0.447 0.000 1.177 30 Y CA -0.025 57.945 58.100 -0.216 0.000 1.305 30 Y CB -0.925 37.380 38.460 -0.259 0.000 1.047 30 Y HN 0.055 nan 8.280 nan 0.000 0.522 31 L N 0.115 120.884 121.223 -0.756 0.000 2.357 31 L HA 0.533 4.871 4.340 -0.003 0.000 0.211 31 L C 0.889 177.640 176.870 -0.199 0.000 1.075 31 L CA 0.389 54.890 54.840 -0.565 0.000 0.830 31 L CB 0.170 41.947 42.059 -0.471 0.000 0.996 31 L HN 0.320 nan 8.230 nan 0.000 0.467 32 A N -0.825 121.950 122.820 -0.075 0.000 2.601 32 A HA 0.476 4.795 4.320 -0.003 0.000 0.291 32 A C -1.170 176.452 177.584 0.064 0.000 1.075 32 A CA -0.748 51.252 52.037 -0.062 0.000 0.671 32 A CB 0.933 19.770 19.000 -0.272 0.000 1.277 32 A HN -0.054 nan 8.150 nan 0.000 0.417 33 E N 0.658 120.789 120.200 -0.116 0.000 2.442 33 E HA 0.122 4.470 4.350 -0.003 0.000 0.262 33 E C -1.829 174.710 176.600 -0.102 0.000 1.004 33 E CA -1.433 54.888 56.400 -0.132 0.000 0.928 33 E CB 0.133 29.670 29.700 -0.272 0.000 0.937 33 E HN 0.252 nan 8.360 nan 0.000 0.446 34 P HA -0.153 nan 4.420 nan 0.000 0.218 34 P C 1.326 178.618 177.300 -0.014 0.000 1.148 34 P CA 1.278 64.264 63.100 -0.191 0.000 0.822 34 P CB -0.080 31.281 31.700 -0.565 0.000 0.784 35 W N -0.129 121.167 121.300 -0.006 0.000 2.467 35 W HA -0.046 4.612 4.660 -0.002 0.000 0.275 35 W C 1.102 177.620 176.519 -0.002 0.000 1.239 35 W CA 0.568 57.902 57.345 -0.018 0.000 1.266 35 W CB -1.347 28.089 29.460 -0.040 0.000 1.112 35 W HN 0.080 nan 8.180 nan 0.000 0.576 36 Q N -0.032 119.149 119.800 -1.033 0.000 2.297 36 Q HA -0.094 4.245 4.340 -0.003 0.000 0.204 36 Q C 1.910 177.558 176.000 -0.586 0.000 0.962 36 Q CA 1.422 56.539 55.803 -1.142 0.000 0.879 36 Q CB -0.428 27.511 28.738 -1.331 0.000 0.947 36 Q HN 0.268 nan 8.270 nan 0.000 0.462 37 F N -0.462 119.301 119.950 -0.311 0.000 2.335 37 F HA -0.028 4.497 4.527 -0.003 0.000 0.296 37 F C 2.442 178.168 175.800 -0.123 0.000 1.091 37 F CA 0.575 58.469 58.000 -0.176 0.000 1.399 37 F CB -0.046 38.951 39.000 -0.006 0.000 1.067 37 F HN -0.103 nan 8.300 nan 0.000 0.520 38 S N -0.255 115.503 115.700 0.098 0.000 2.423 38 S HA -0.165 4.304 4.470 -0.003 0.000 0.231 38 S C 2.019 176.651 174.600 0.054 0.000 1.014 38 S CA 0.828 59.068 58.200 0.066 0.000 0.965 38 S CB -0.228 63.021 63.200 0.083 0.000 0.785 38 S HN 0.185 nan 8.310 nan 0.000 0.495 39 M N 1.468 121.087 119.600 0.032 0.000 2.077 39 M HA 0.066 4.544 4.480 -0.003 0.000 0.261 39 M C 1.718 178.003 176.300 -0.026 0.000 1.070 39 M CA 1.508 56.826 55.300 0.030 0.000 1.125 39 M CB -0.720 31.875 32.600 -0.009 0.000 1.339 39 M HN 0.246 nan 8.290 nan 0.000 0.409 40 L N -0.853 120.268 121.223 -0.169 0.000 2.042 40 L HA -0.217 4.122 4.340 -0.003 0.000 0.210 40 L C 2.445 179.362 176.870 0.077 0.000 1.076 40 L CA 1.273 55.986 54.840 -0.212 0.000 0.749 40 L CB -1.096 40.627 42.059 -0.559 0.000 0.893 40 L HN 0.385 nan 8.230 nan 0.000 0.432 41 A N -0.036 122.820 122.820 0.060 0.000 1.902 41 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 41 A C 2.539 180.211 177.584 0.146 0.000 1.181 41 A CA 1.717 53.813 52.037 0.099 0.000 0.623 41 A CB -0.652 18.365 19.000 0.028 0.000 0.818 41 A HN 0.412 nan 8.150 nan 0.000 0.443 42 A N -1.336 121.568 122.820 0.140 0.000 1.902 42 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 42 A C 2.146 179.890 177.584 0.267 0.000 1.181 42 A CA 1.717 53.868 52.037 0.190 0.000 0.623 42 A CB -0.883 18.207 19.000 0.149 0.000 0.818 42 A HN 0.766 nan 8.150 nan 0.000 0.443 43 Y N 0.127 120.482 120.300 0.092 0.000 2.128 43 Y HA -0.248 4.300 4.550 -0.003 0.000 0.284 43 Y C 2.262 178.195 175.900 0.055 0.000 1.154 43 Y CA 2.258 60.402 58.100 0.072 0.000 1.149 43 Y CB -0.257 38.237 38.460 0.055 0.000 0.976 43 Y HN 0.225 nan 8.280 nan 0.000 0.505 44 M N -0.969 118.659 119.600 0.046 0.000 2.175 44 M HA -0.147 4.332 4.480 -0.003 0.000 0.264 44 M C 2.176 178.443 176.300 -0.054 0.000 1.063 44 M CA 1.246 56.460 55.300 -0.143 0.000 1.119 44 M CB -1.719 30.896 32.600 0.025 0.000 1.377 44 M HN 0.460 nan 8.290 nan 0.000 0.415 45 F N 1.510 121.428 119.950 -0.053 0.000 2.095 45 F HA -0.183 4.342 4.527 -0.002 0.000 0.298 45 F C 2.021 177.794 175.800 -0.045 0.000 1.104 45 F CA 1.528 59.513 58.000 -0.025 0.000 1.232 45 F CB -0.538 38.467 39.000 0.008 0.000 0.987 45 F HN 0.008 nan 8.300 nan 0.000 0.475 46 L N -0.229 120.897 121.223 -0.161 0.000 2.012 46 L HA -0.261 4.077 4.340 -0.003 0.000 0.210 46 L C 2.627 179.328 176.870 -0.281 0.000 1.073 46 L CA 1.319 56.004 54.840 -0.259 0.000 0.748 46 L CB -0.874 41.139 42.059 -0.077 0.000 0.891 46 L HN 0.243 nan 8.230 nan 0.000 0.431 47 L N -0.403 120.630 121.223 -0.317 0.000 2.079 47 L HA -0.260 4.078 4.340 -0.003 0.000 0.210 47 L C 2.476 179.262 176.870 -0.141 0.000 1.081 47 L CA 1.450 56.113 54.840 -0.295 0.000 0.752 47 L CB -0.322 41.408 42.059 -0.549 0.000 0.896 47 L HN 0.274 nan 8.230 nan 0.000 0.433 48 I N -1.104 119.372 120.570 -0.158 0.000 2.286 48 I HA -0.258 3.911 4.170 -0.003 0.000 0.245 48 I C 2.254 178.279 176.117 -0.153 0.000 1.104 48 I CA 0.884 62.110 61.300 -0.122 0.000 1.397 48 I CB -0.114 37.819 38.000 -0.112 0.000 1.072 48 I HN 0.267 nan 8.210 nan 0.000 0.417 49 M N -0.243 119.180 119.600 -0.295 0.000 2.619 49 M HA -0.014 4.465 4.480 -0.003 0.000 0.251 49 M C 1.989 178.208 176.300 -0.134 0.000 1.106 49 M CA 1.276 56.427 55.300 -0.248 0.000 1.086 49 M CB -0.499 31.794 32.600 -0.513 0.000 1.465 49 M HN 0.323 nan 8.290 nan 0.000 0.506 50 L N -1.338 119.815 121.223 -0.117 0.000 2.435 50 L HA 0.210 4.548 4.340 -0.003 0.000 0.195 50 L C 2.144 178.995 176.870 -0.030 0.000 1.072 50 L CA 0.543 55.339 54.840 -0.073 0.000 0.833 50 L CB -0.584 41.433 42.059 -0.071 0.000 1.081 50 L HN 0.273 nan 8.230 nan 0.000 0.485 51 G N 0.006 108.800 108.800 -0.011 0.000 2.499 51 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.221 51 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.221 51 G C 1.310 176.257 174.900 0.079 0.000 1.109 51 G CA 0.921 46.036 45.100 0.026 0.000 0.749 51 G HN 0.394 nan 8.290 nan 0.000 0.568 52 F N 2.981 122.875 119.950 -0.094 0.000 2.074 52 F HA 0.109 4.634 4.527 -0.003 0.000 0.290 52 F C -0.029 175.818 175.800 0.079 0.000 1.118 52 F CA 0.432 58.406 58.000 -0.043 0.000 1.199 52 F CB -1.114 37.813 39.000 -0.122 0.000 1.012 52 F HN 0.062 nan 8.300 nan 0.000 0.472 53 P HA -0.214 nan 4.420 nan 0.000 0.216 53 P C 2.370 179.581 177.300 -0.150 0.000 1.150 53 P CA 1.859 64.665 63.100 -0.490 0.000 0.837 53 P CB -0.215 31.285 31.700 -0.333 0.000 0.786 54 I N -0.622 119.910 120.570 -0.064 0.000 2.439 54 I HA -0.138 4.031 4.170 -0.003 0.000 0.251 54 I C 1.833 177.981 176.117 0.051 0.000 1.139 54 I CA 1.146 62.448 61.300 0.004 0.000 1.438 54 I CB -0.108 37.899 38.000 0.011 0.000 1.085 54 I HN -0.105 nan 8.210 nan 0.000 0.427 55 N N -0.151 118.595 118.700 0.078 0.000 2.405 55 N HA -0.085 4.654 4.740 -0.003 0.000 0.175 55 N C 1.619 177.203 175.510 0.124 0.000 1.051 55 N CA 0.633 53.738 53.050 0.093 0.000 0.899 55 N CB 0.053 38.594 38.487 0.091 0.000 1.000 55 N HN 0.299 nan 8.380 nan 0.000 0.451 56 F N 2.363 122.335 119.950 0.037 0.000 2.128 56 F HA 0.011 4.537 4.527 -0.003 0.000 0.295 56 F C 2.104 177.936 175.800 0.054 0.000 1.100 56 F CA 0.672 58.709 58.000 0.061 0.000 1.260 56 F CB -0.347 38.633 39.000 -0.032 0.000 1.009 56 F HN -0.109 nan 8.300 nan 0.000 0.476 57 L N 0.205 121.427 121.223 -0.002 0.000 2.079 57 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 57 L C 2.012 178.872 176.870 -0.017 0.000 1.081 57 L CA 2.352 57.152 54.840 -0.066 0.000 0.752 57 L CB -1.393 40.651 42.059 -0.025 0.000 0.896 57 L HN 0.253 nan 8.230 nan 0.000 0.433 58 T N 0.914 115.507 114.554 0.064 0.000 2.643 58 T HA -0.218 4.130 4.350 -0.003 0.000 0.264 58 T C 1.888 176.649 174.700 0.101 0.000 1.045 58 T CA 1.710 63.929 62.100 0.198 0.000 1.155 58 T CB -0.457 68.503 68.868 0.152 0.000 0.863 58 T HN 0.354 nan 8.240 nan 0.000 0.420 59 L N 0.548 121.755 121.223 -0.026 0.000 2.021 59 L HA -0.159 4.179 4.340 -0.003 0.000 0.215 59 L C 2.152 178.950 176.870 -0.119 0.000 1.074 59 L CA 1.935 56.723 54.840 -0.087 0.000 0.760 59 L CB -1.209 40.764 42.059 -0.144 0.000 0.889 59 L HN 0.326 nan 8.230 nan 0.000 0.433 60 Y N -0.629 119.433 120.300 -0.396 0.000 2.181 60 Y HA -0.178 4.370 4.550 -0.003 0.000 0.288 60 Y C 2.339 178.157 175.900 -0.136 0.000 1.146 60 Y CA 2.025 59.924 58.100 -0.335 0.000 1.164 60 Y CB -0.484 37.678 38.460 -0.497 0.000 0.982 60 Y HN 0.060 nan 8.280 nan 0.000 0.515 61 V N -0.437 119.586 119.914 0.182 0.000 2.261 61 V HA -0.334 3.784 4.120 -0.003 0.000 0.246 61 V C 2.265 178.390 176.094 0.051 0.000 1.047 61 V CA 2.460 64.801 62.300 0.069 0.000 1.015 61 V CB -1.178 30.579 31.823 -0.110 0.000 0.642 61 V HN 0.475 nan 8.190 nan 0.000 0.446 62 T N 0.256 114.875 114.554 0.108 0.000 2.597 62 T HA -0.240 4.108 4.350 -0.003 0.000 0.267 62 T C 1.918 176.625 174.700 0.012 0.000 1.053 62 T CA 2.005 64.155 62.100 0.084 0.000 1.165 62 T CB -0.519 68.371 68.868 0.037 0.000 0.863 62 T HN 0.262 nan 8.240 nan 0.000 0.427 63 V N 1.755 121.637 119.914 -0.053 0.000 2.287 63 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 63 V C 2.697 178.738 176.094 -0.088 0.000 1.053 63 V CA 2.251 64.492 62.300 -0.098 0.000 1.027 63 V CB -0.812 30.912 31.823 -0.164 0.000 0.646 63 V HN 0.541 nan 8.190 nan 0.000 0.447 64 Q N -0.388 119.352 119.800 -0.099 0.000 2.084 64 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 64 Q C 0.934 176.986 176.000 0.085 0.000 0.978 64 Q CA 1.298 57.081 55.803 -0.034 0.000 0.844 64 Q CB -0.051 28.705 28.738 0.029 0.000 0.898 64 Q HN 0.722 nan 8.270 nan 0.000 0.426 65 H N 1.030 120.072 119.070 -0.047 0.000 2.872 65 H HA 0.073 4.627 4.556 -0.003 0.000 0.273 65 H C 0.465 175.781 175.328 -0.019 0.000 1.205 65 H CA -0.337 55.696 56.048 -0.025 0.000 1.342 65 H CB 1.033 30.787 29.762 -0.013 0.000 1.469 65 H HN 0.235 nan 8.280 nan 0.000 0.487 66 K N 3.867 124.272 120.400 0.008 0.000 2.293 66 K HA -0.215 4.103 4.320 -0.003 0.000 0.204 66 K C 1.794 178.413 176.600 0.030 0.000 1.045 66 K CA 1.719 58.010 56.287 0.005 0.000 0.933 66 K CB 0.205 32.692 32.500 -0.021 0.000 0.736 66 K HN 0.560 nan 8.250 nan 0.000 0.463 67 K N 0.145 120.575 120.400 0.050 0.000 2.262 67 K HA -0.000 4.318 4.320 -0.003 0.000 0.200 67 K C 0.563 177.207 176.600 0.073 0.000 1.049 67 K CA 0.241 56.563 56.287 0.059 0.000 0.979 67 K CB -0.059 32.475 32.500 0.058 0.000 0.773 67 K HN 0.035 nan 8.250 nan 0.000 0.474 68 L N 3.121 124.397 121.223 0.089 0.000 2.505 68 L HA 0.115 4.453 4.340 -0.003 0.000 0.275 68 L C 0.253 177.125 176.870 0.003 0.000 1.264 68 L CA -0.073 54.818 54.840 0.085 0.000 1.148 68 L CB -0.148 41.992 42.059 0.135 0.000 1.377 68 L HN 0.241 nan 8.230 nan 0.000 0.442 69 R N 0.116 120.636 120.500 0.033 0.000 2.548 69 R HA 0.122 4.460 4.340 -0.003 0.000 0.449 69 R C 0.421 176.881 176.300 0.266 0.000 0.928 69 R CA -0.066 56.050 56.100 0.027 0.000 1.107 69 R CB 0.448 30.816 30.300 0.113 0.000 1.557 69 R HN 0.512 nan 8.270 nan 0.000 0.584 70 T N -2.196 112.474 114.554 0.194 0.000 2.788 70 T HA 0.287 4.635 4.350 -0.003 0.000 0.280 70 T C -1.695 173.193 174.700 0.315 0.000 0.984 70 T CA -1.279 60.948 62.100 0.211 0.000 0.972 70 T CB 1.669 70.604 68.868 0.112 0.000 1.039 70 T HN -0.240 nan 8.240 nan 0.000 0.530 71 P HA -0.081 nan 4.420 nan 0.000 0.214 71 P C 1.829 179.203 177.300 0.124 0.000 1.163 71 P CA 0.435 63.608 63.100 0.123 0.000 0.889 71 P CB -0.147 31.451 31.700 -0.170 0.000 0.790 72 L N 0.015 121.252 121.223 0.023 0.000 2.021 72 L HA -0.237 4.102 4.340 -0.003 0.000 0.215 72 L C 1.716 178.562 176.870 -0.040 0.000 1.074 72 L CA 2.047 56.867 54.840 -0.033 0.000 0.760 72 L CB -1.543 40.499 42.059 -0.028 0.000 0.889 72 L HN -0.065 nan 8.230 nan 0.000 0.433 73 N N -1.518 117.207 118.700 0.041 0.000 2.205 73 N HA -0.234 4.505 4.740 -0.003 0.000 0.186 73 N C 1.796 177.249 175.510 -0.094 0.000 1.015 73 N CA 1.655 54.704 53.050 -0.002 0.000 0.862 73 N CB -0.488 38.001 38.487 0.004 0.000 0.986 73 N HN 0.492 nan 8.380 nan 0.000 0.429 74 Y N 0.867 121.171 120.300 0.007 0.000 2.220 74 Y HA 0.036 4.585 4.550 -0.003 0.000 0.291 74 Y C 2.280 178.189 175.900 0.015 0.000 1.129 74 Y CA 0.532 58.652 58.100 0.033 0.000 1.161 74 Y CB -0.068 38.432 38.460 0.067 0.000 0.997 74 Y HN -0.034 nan 8.280 nan 0.000 0.522 75 I N -0.568 120.075 120.570 0.121 0.000 2.202 75 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 75 I C 1.997 178.074 176.117 -0.065 0.000 1.091 75 I CA 1.481 62.804 61.300 0.038 0.000 1.368 75 I CB -1.196 36.794 38.000 -0.015 0.000 1.058 75 I HN 0.227 nan 8.210 nan 0.000 0.410 76 L N -0.119 120.977 121.223 -0.211 0.000 2.362 76 L HA -0.158 4.180 4.340 -0.003 0.000 0.219 76 L C 2.291 179.059 176.870 -0.170 0.000 1.134 76 L CA 0.796 55.438 54.840 -0.331 0.000 0.807 76 L CB -0.675 40.878 42.059 -0.844 0.000 0.927 76 L HN 0.191 nan 8.230 nan 0.000 0.447 77 L N -0.703 120.469 121.223 -0.085 0.000 2.131 77 L HA -0.106 4.232 4.340 -0.003 0.000 0.206 77 L C 2.214 179.112 176.870 0.046 0.000 1.087 77 L CA 1.368 56.194 54.840 -0.023 0.000 0.767 77 L CB -0.685 41.355 42.059 -0.031 0.000 0.917 77 L HN 0.232 nan 8.230 nan 0.000 0.441 78 N N -0.139 118.616 118.700 0.092 0.000 2.005 78 N HA -0.240 4.499 4.740 -0.003 0.000 0.199 78 N C 1.752 177.328 175.510 0.110 0.000 1.054 78 N CA 2.295 55.457 53.050 0.188 0.000 0.864 78 N CB -0.545 38.054 38.487 0.188 0.000 1.063 78 N HN 0.230 nan 8.380 nan 0.000 0.428 79 L N 0.886 122.113 121.223 0.005 0.000 2.021 79 L HA -0.187 4.152 4.340 -0.003 0.000 0.215 79 L C 2.389 179.245 176.870 -0.024 0.000 1.074 79 L CA 2.084 56.894 54.840 -0.050 0.000 0.760 79 L CB -1.431 40.555 42.059 -0.121 0.000 0.889 79 L HN 0.279 nan 8.230 nan 0.000 0.433 80 A N -1.204 121.606 122.820 -0.016 0.000 1.940 80 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 80 A C 2.416 180.029 177.584 0.049 0.000 1.176 80 A CA 2.062 54.105 52.037 0.010 0.000 0.631 80 A CB -0.879 18.128 19.000 0.011 0.000 0.814 80 A HN 0.248 nan 8.150 nan 0.000 0.446 81 V N -0.648 119.322 119.914 0.095 0.000 2.488 81 V HA -0.113 4.005 4.120 -0.003 0.000 0.246 81 V C 2.956 179.181 176.094 0.218 0.000 1.046 81 V CA 1.593 63.976 62.300 0.138 0.000 1.053 81 V CB -0.849 31.134 31.823 0.266 0.000 0.679 81 V HN 0.603 nan 8.190 nan 0.000 0.458 82 A N -0.195 122.762 122.820 0.228 0.000 1.969 82 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 82 A C 1.921 179.568 177.584 0.105 0.000 1.169 82 A CA 1.776 53.934 52.037 0.201 0.000 0.635 82 A CB -0.456 18.507 19.000 -0.062 0.000 0.810 82 A HN 0.513 nan 8.150 nan 0.000 0.445 83 D N 0.100 120.511 120.400 0.017 0.000 2.144 83 D HA -0.064 4.575 4.640 -0.003 0.000 0.200 83 D C 1.826 178.082 176.300 -0.073 0.000 0.978 83 D CA 0.793 54.761 54.000 -0.054 0.000 0.833 83 D CB -0.286 40.484 40.800 -0.051 0.000 0.961 83 D HN 0.438 nan 8.370 nan 0.000 0.470 84 L N -0.414 120.797 121.223 -0.019 0.000 2.201 84 L HA -0.110 4.228 4.340 -0.003 0.000 0.212 84 L C 2.031 178.855 176.870 -0.077 0.000 1.105 84 L CA 0.468 55.312 54.840 0.007 0.000 0.775 84 L CB -0.203 41.891 42.059 0.058 0.000 0.913 84 L HN -0.045 nan 8.230 nan 0.000 0.440 85 F N -0.285 119.651 119.950 -0.022 0.000 2.149 85 F HA -0.126 4.399 4.527 -0.003 0.000 0.294 85 F C 2.490 178.044 175.800 -0.410 0.000 1.095 85 F CA 1.127 59.014 58.000 -0.189 0.000 1.276 85 F CB -0.527 38.458 39.000 -0.025 0.000 1.023 85 F HN -0.059 nan 8.300 nan 0.000 0.480 86 M N -0.545 118.951 119.600 -0.172 0.000 2.082 86 M HA -0.262 4.216 4.480 -0.003 0.000 0.258 86 M C 2.199 177.972 176.300 -0.879 0.000 1.071 86 M CA 1.762 56.740 55.300 -0.537 0.000 1.103 86 M CB -1.055 31.104 32.600 -0.735 0.000 1.307 86 M HN -0.034 nan 8.290 nan 0.000 0.409 87 V N 0.045 119.478 119.914 -0.803 0.000 2.231 87 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 87 V C 2.127 177.948 176.094 -0.454 0.000 1.054 87 V CA 2.233 64.174 62.300 -0.599 0.000 1.015 87 V CB -0.735 30.777 31.823 -0.519 0.000 0.638 87 V HN 0.278 nan 8.190 nan 0.000 0.444 88 F N 0.661 120.474 119.950 -0.229 0.000 2.219 88 F HA 0.177 4.702 4.527 -0.003 0.000 0.294 88 F C 2.377 178.040 175.800 -0.228 0.000 1.086 88 F CA 1.140 59.018 58.000 -0.204 0.000 1.330 88 F CB -1.263 37.590 39.000 -0.245 0.000 1.047 88 F HN 0.169 nan 8.300 nan 0.000 0.495 89 G N -0.755 107.885 108.800 -0.267 0.000 2.403 89 G HA2 0.030 3.988 3.960 -0.003 0.000 0.216 89 G HA3 0.030 3.988 3.960 -0.003 0.000 0.216 89 G C 1.836 176.661 174.900 -0.125 0.000 1.154 89 G CA 0.982 45.672 45.100 -0.684 0.000 0.784 89 G HN 0.519 nan 8.290 nan 0.000 0.538 90 G N -0.509 108.279 108.800 -0.021 0.000 2.826 90 G HA2 0.180 4.138 3.960 -0.003 0.000 0.197 90 G HA3 0.180 4.138 3.960 -0.003 0.000 0.197 90 G C 1.358 176.450 174.900 0.320 0.000 1.072 90 G CA 0.092 45.341 45.100 0.248 0.000 0.733 90 G HN 0.128 nan 8.290 nan 0.000 0.674 91 F N 3.304 123.269 119.950 0.024 0.000 2.250 91 F HA -0.098 4.427 4.527 -0.003 0.000 0.301 91 F C 3.078 178.901 175.800 0.038 0.000 1.077 91 F CA 1.404 59.400 58.000 -0.007 0.000 1.348 91 F CB -1.249 37.696 39.000 -0.091 0.000 1.040 91 F HN 0.250 nan 8.300 nan 0.000 0.509 92 T N -3.795 110.900 114.554 0.235 0.000 2.777 92 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 92 T C 1.937 176.799 174.700 0.270 0.000 1.040 92 T CA 1.851 64.072 62.100 0.201 0.000 1.141 92 T CB -0.970 67.985 68.868 0.145 0.000 0.868 92 T HN 0.154 nan 8.240 nan 0.000 0.444 93 T N 1.583 116.314 114.554 0.296 0.000 2.857 93 T HA -0.048 4.301 4.350 -0.003 0.000 0.266 93 T C 2.231 177.117 174.700 0.309 0.000 1.048 93 T CA 1.654 63.988 62.100 0.390 0.000 1.139 93 T CB -0.765 68.362 68.868 0.432 0.000 0.874 93 T HN 0.631 nan 8.240 nan 0.000 0.455 94 T N 1.360 116.065 114.554 0.252 0.000 2.962 94 T HA -0.031 4.317 4.350 -0.003 0.000 0.270 94 T C 1.858 176.649 174.700 0.151 0.000 1.088 94 T CA 0.706 62.900 62.100 0.155 0.000 1.127 94 T CB -0.316 68.604 68.868 0.086 0.000 0.883 94 T HN 0.158 nan 8.240 nan 0.000 0.493 95 L N -0.085 121.247 121.223 0.181 0.000 2.049 95 L HA 0.186 4.524 4.340 -0.003 0.000 0.203 95 L C 2.076 179.017 176.870 0.118 0.000 1.074 95 L CA 1.735 56.670 54.840 0.160 0.000 0.749 95 L CB -1.304 40.866 42.059 0.186 0.000 0.907 95 L HN 0.363 nan 8.230 nan 0.000 0.439 96 Y N 0.397 120.732 120.300 0.058 0.000 2.128 96 Y HA -0.283 4.265 4.550 -0.002 0.000 0.284 96 Y C 2.441 178.283 175.900 -0.096 0.000 1.154 96 Y CA 2.524 60.636 58.100 0.020 0.000 1.149 96 Y CB -0.723 37.854 38.460 0.195 0.000 0.976 96 Y HN 0.247 nan 8.280 nan 0.000 0.505 97 T N -0.568 113.966 114.554 -0.034 0.000 2.652 97 T HA -0.217 4.132 4.350 -0.003 0.000 0.267 97 T C 2.075 176.615 174.700 -0.267 0.000 1.039 97 T CA 1.954 63.867 62.100 -0.312 0.000 1.153 97 T CB -0.579 67.924 68.868 -0.607 0.000 0.863 97 T HN 0.360 nan 8.240 nan 0.000 0.428 98 S N 1.461 117.098 115.700 -0.104 0.000 2.383 98 S HA 0.021 4.489 4.470 -0.003 0.000 0.229 98 S C 2.005 176.554 174.600 -0.085 0.000 1.030 98 S CA 0.817 59.027 58.200 0.017 0.000 1.002 98 S CB -0.518 62.736 63.200 0.090 0.000 0.829 98 S HN 0.352 nan 8.310 nan 0.000 0.467 99 L N 0.476 121.532 121.223 -0.278 0.000 2.353 99 L HA -0.109 4.229 4.340 -0.003 0.000 0.220 99 L C 1.982 178.437 176.870 -0.693 0.000 1.133 99 L CA 0.992 55.543 54.840 -0.482 0.000 0.798 99 L CB -0.370 41.291 42.059 -0.663 0.000 0.922 99 L HN 0.424 nan 8.230 nan 0.000 0.445 100 H N -1.643 117.215 119.070 -0.354 0.000 2.885 100 H HA 0.228 4.782 4.556 -0.003 0.000 0.260 100 H C 1.750 176.855 175.328 -0.372 0.000 0.985 100 H CA 0.867 56.677 56.048 -0.397 0.000 1.210 100 H CB 1.153 30.489 29.762 -0.710 0.000 1.466 100 H HN 0.294 nan 8.280 nan 0.000 0.493 101 G N 0.667 109.257 108.800 -0.350 0.000 2.194 101 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.236 101 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.236 101 G C -0.058 174.619 174.900 -0.372 0.000 0.987 101 G CA 0.542 45.196 45.100 -0.744 0.000 0.635 101 G HN 0.558 nan 8.290 nan 0.000 0.520 102 Y N -3.114 116.983 120.300 -0.338 0.000 2.779 102 Y HA 0.693 5.241 4.550 -0.003 0.000 0.340 102 Y C -0.791 175.000 175.900 -0.182 0.000 1.252 102 Y CA -3.076 54.885 58.100 -0.231 0.000 1.072 102 Y CB 0.193 38.526 38.460 -0.213 0.000 1.343 102 Y HN 0.043 nan 8.280 nan 0.000 0.450 103 F N 2.762 122.727 119.950 0.025 0.000 2.600 103 F HA 0.233 4.759 4.527 -0.003 0.000 0.345 103 F C 1.611 177.431 175.800 0.034 0.000 1.271 103 F CA 0.285 58.338 58.000 0.088 0.000 1.138 103 F CB 0.809 40.013 39.000 0.339 0.000 1.449 103 F HN 0.623 nan 8.300 nan 0.000 0.645 104 V N 2.217 121.855 119.914 -0.461 0.000 2.490 104 V HA -0.243 3.875 4.120 -0.003 0.000 0.250 104 V C 1.511 177.612 176.094 0.013 0.000 1.061 104 V CA 1.781 63.837 62.300 -0.407 0.000 1.064 104 V CB -0.711 30.655 31.823 -0.762 0.000 0.670 104 V HN 0.433 nan 8.190 nan 0.000 0.461 105 F N 2.512 122.632 119.950 0.283 0.000 2.697 105 F HA 0.635 5.160 4.527 -0.002 0.000 0.297 105 F C 1.757 177.719 175.800 0.270 0.000 1.203 105 F CA -0.197 57.948 58.000 0.242 0.000 1.421 105 F CB -1.120 38.005 39.000 0.209 0.000 1.033 105 F HN 0.467 nan 8.300 nan 0.000 0.512 106 G N 2.074 111.167 108.800 0.490 0.000 2.606 106 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.285 106 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.285 106 G C -1.223 173.712 174.900 0.059 0.000 1.311 106 G CA -0.086 45.178 45.100 0.273 0.000 0.922 106 G HN 0.225 nan 8.290 nan 0.000 0.559 107 P HA -0.066 nan 4.420 nan 0.000 0.221 107 P C 1.699 178.960 177.300 -0.065 0.000 1.145 107 P CA 2.185 65.041 63.100 -0.406 0.000 0.795 107 P CB -0.204 31.177 31.700 -0.532 0.000 0.775 108 T N -0.246 114.313 114.554 0.008 0.000 2.737 108 T HA -0.048 4.300 4.350 -0.003 0.000 0.265 108 T C 2.120 176.897 174.700 0.128 0.000 1.038 108 T CA 1.850 63.978 62.100 0.046 0.000 1.144 108 T CB -1.046 67.843 68.868 0.034 0.000 0.866 108 T HN 0.180 nan 8.240 nan 0.000 0.434 109 G N -0.020 108.951 108.800 0.285 0.000 2.422 109 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 109 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 109 G C 1.991 177.161 174.900 0.450 0.000 1.146 109 G CA 1.039 46.428 45.100 0.481 0.000 0.769 109 G HN 0.582 nan 8.290 nan 0.000 0.547 110 c N 0.758 119.450 118.600 0.153 0.000 2.425 110 c HA -0.024 4.544 4.570 -0.003 0.000 0.277 110 c C 2.741 176.817 174.090 -0.023 0.000 1.280 110 c CA 1.244 57.423 56.329 -0.251 0.000 1.744 110 c CB -1.117 41.225 42.510 -0.280 0.000 1.989 110 c HN 0.423 nan 8.230 nan 0.000 0.491 111 N N 0.724 119.441 118.700 0.028 0.000 2.171 111 N HA -0.031 4.707 4.740 -0.003 0.000 0.184 111 N C 1.782 177.241 175.510 -0.085 0.000 1.021 111 N CA 1.258 54.296 53.050 -0.020 0.000 0.854 111 N CB -0.509 37.995 38.487 0.028 0.000 0.994 111 N HN 0.529 nan 8.380 nan 0.000 0.426 112 L N 1.339 122.602 121.223 0.066 0.000 1.970 112 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 112 L C 2.567 179.587 176.870 0.250 0.000 1.071 112 L CA 1.254 56.212 54.840 0.197 0.000 0.751 112 L CB -0.449 41.774 42.059 0.273 0.000 0.889 112 L HN 0.132 nan 8.230 nan 0.000 0.432 113 E N 0.394 120.752 120.200 0.263 0.000 2.033 113 E HA -0.223 4.126 4.350 -0.003 0.000 0.199 113 E C 2.028 178.679 176.600 0.086 0.000 1.011 113 E CA 1.815 58.381 56.400 0.277 0.000 0.815 113 E CB -0.352 29.618 29.700 0.450 0.000 0.755 113 E HN 0.493 nan 8.360 nan 0.000 0.451 114 G N 0.079 108.790 108.800 -0.149 0.000 2.402 114 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.216 114 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.216 114 G C 1.574 176.024 174.900 -0.750 0.000 1.162 114 G CA 0.643 45.456 45.100 -0.480 0.000 0.777 114 G HN 0.332 nan 8.290 nan 0.000 0.539 115 F N 1.063 120.387 119.950 -1.044 0.000 2.046 115 F HA -0.025 4.500 4.527 -0.003 0.000 0.297 115 F C 2.294 177.827 175.800 -0.444 0.000 1.123 115 F CA 1.432 58.999 58.000 -0.722 0.000 1.199 115 F CB -0.355 38.233 39.000 -0.686 0.000 0.972 115 F HN 0.103 nan 8.300 nan 0.000 0.474 116 F N 0.715 120.559 119.950 -0.176 0.000 2.134 116 F HA -0.063 4.462 4.527 -0.003 0.000 0.299 116 F C 2.622 178.273 175.800 -0.248 0.000 1.097 116 F CA 1.191 59.055 58.000 -0.227 0.000 1.264 116 F CB -1.562 37.436 39.000 -0.003 0.000 1.001 116 F HN 0.094 nan 8.300 nan 0.000 0.479 117 A N -0.827 122.002 122.820 0.015 0.000 1.972 117 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 117 A C 2.219 179.773 177.584 -0.049 0.000 1.169 117 A CA 2.186 54.246 52.037 0.038 0.000 0.635 117 A CB -1.134 17.934 19.000 0.113 0.000 0.810 117 A HN 0.362 nan 8.150 nan 0.000 0.446 118 T N -0.248 114.200 114.554 -0.176 0.000 2.894 118 T HA 0.059 4.407 4.350 -0.003 0.000 0.258 118 T C 1.841 176.329 174.700 -0.354 0.000 1.043 118 T CA 0.779 62.748 62.100 -0.219 0.000 1.141 118 T CB -0.261 68.548 68.868 -0.098 0.000 0.873 118 T HN 0.315 nan 8.240 nan 0.000 0.449 119 L N 0.952 121.838 121.223 -0.563 0.000 2.012 119 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 119 L C 2.719 179.351 176.870 -0.398 0.000 1.073 119 L CA 1.919 56.392 54.840 -0.612 0.000 0.748 119 L CB -0.985 40.541 42.059 -0.889 0.000 0.891 119 L HN 0.402 nan 8.230 nan 0.000 0.431 120 G N -1.126 107.517 108.800 -0.261 0.000 2.421 120 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 120 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 120 G C 1.455 176.264 174.900 -0.153 0.000 1.171 120 G CA 0.681 45.680 45.100 -0.169 0.000 0.775 120 G HN 0.541 nan 8.290 nan 0.000 0.543 121 G N 0.164 108.855 108.800 -0.180 0.000 2.408 121 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.217 121 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.217 121 G C 1.674 176.363 174.900 -0.352 0.000 1.150 121 G CA 0.938 45.844 45.100 -0.323 0.000 0.776 121 G HN 0.345 nan 8.290 nan 0.000 0.542 122 E N 0.355 120.347 120.200 -0.348 0.000 2.107 122 E HA 0.021 4.369 4.350 -0.003 0.000 0.191 122 E C 2.574 179.077 176.600 -0.161 0.000 0.982 122 E CA 0.207 56.446 56.400 -0.269 0.000 0.809 122 E CB -0.143 29.438 29.700 -0.198 0.000 0.756 122 E HN 0.476 nan 8.360 nan 0.000 0.459 123 I N 0.984 121.424 120.570 -0.216 0.000 2.335 123 I HA -0.271 3.897 4.170 -0.003 0.000 0.251 123 I C 2.332 178.345 176.117 -0.174 0.000 1.129 123 I CA 0.993 62.150 61.300 -0.238 0.000 1.402 123 I CB -0.196 37.523 38.000 -0.468 0.000 1.069 123 I HN 0.001 nan 8.210 nan 0.000 0.424 124 A N 0.326 123.041 122.820 -0.175 0.000 1.930 124 A HA -0.185 4.134 4.320 -0.003 0.000 0.217 124 A C 2.186 179.564 177.584 -0.344 0.000 1.175 124 A CA 1.268 53.222 52.037 -0.139 0.000 0.627 124 A CB -0.556 18.484 19.000 0.068 0.000 0.815 124 A HN 0.383 nan 8.150 nan 0.000 0.443 125 L N -1.767 119.141 121.223 -0.525 0.000 2.131 125 L HA 0.036 4.374 4.340 -0.003 0.000 0.206 125 L C 2.079 178.524 176.870 -0.708 0.000 1.087 125 L CA 1.533 55.839 54.840 -0.889 0.000 0.767 125 L CB -0.720 40.804 42.059 -0.892 0.000 0.917 125 L HN 0.567 nan 8.230 nan 0.000 0.441 126 W N -0.354 120.803 121.300 -0.238 0.000 2.379 126 W HA -0.134 4.525 4.660 -0.003 0.000 0.307 126 W C 2.689 179.184 176.519 -0.039 0.000 1.200 126 W CA 1.339 58.602 57.345 -0.136 0.000 1.297 126 W CB -0.658 28.643 29.460 -0.264 0.000 1.140 126 W HN 0.010 nan 8.180 nan 0.000 0.507 127 S N 0.678 116.427 115.700 0.082 0.000 2.440 127 S HA -0.149 4.319 4.470 -0.003 0.000 0.238 127 S C 1.697 176.290 174.600 -0.012 0.000 1.010 127 S CA 0.922 59.161 58.200 0.065 0.000 0.972 127 S CB -0.444 62.754 63.200 -0.002 0.000 0.774 127 S HN 0.212 nan 8.310 nan 0.000 0.501 128 L N 0.548 121.693 121.223 -0.130 0.000 2.313 128 L HA 0.011 4.350 4.340 -0.003 0.000 0.214 128 L C 1.930 178.736 176.870 -0.107 0.000 1.119 128 L CA 0.484 55.219 54.840 -0.176 0.000 0.809 128 L CB -0.194 41.650 42.059 -0.360 0.000 0.933 128 L HN 0.233 nan 8.230 nan 0.000 0.449 129 V N -1.561 118.333 119.914 -0.033 0.000 2.446 129 V HA -0.143 3.975 4.120 -0.003 0.000 0.244 129 V C 2.342 178.503 176.094 0.111 0.000 1.039 129 V CA 0.844 63.175 62.300 0.052 0.000 1.045 129 V CB 0.116 32.038 31.823 0.165 0.000 0.681 129 V HN 0.120 nan 8.190 nan 0.000 0.459 130 V N 0.073 120.097 119.914 0.184 0.000 2.453 130 V HA -0.267 3.851 4.120 -0.003 0.000 0.252 130 V C 2.358 178.484 176.094 0.054 0.000 1.068 130 V CA 1.875 64.271 62.300 0.160 0.000 1.070 130 V CB -0.543 31.416 31.823 0.227 0.000 0.664 130 V HN 0.387 nan 8.190 nan 0.000 0.461 131 L N -0.169 121.063 121.223 0.015 0.000 2.131 131 L HA 0.086 4.424 4.340 -0.003 0.000 0.206 131 L C 2.566 179.432 176.870 -0.007 0.000 1.087 131 L CA 1.909 56.728 54.840 -0.036 0.000 0.767 131 L CB -1.181 40.849 42.059 -0.048 0.000 0.917 131 L HN 0.246 nan 8.230 nan 0.000 0.441 132 A N -0.192 122.639 122.820 0.018 0.000 1.883 132 A HA -0.200 4.119 4.320 -0.003 0.000 0.217 132 A C 2.166 179.817 177.584 0.113 0.000 1.186 132 A CA 1.715 53.786 52.037 0.057 0.000 0.624 132 A CB -0.603 18.423 19.000 0.042 0.000 0.822 132 A HN 0.250 nan 8.150 nan 0.000 0.444 133 I N -0.052 120.583 120.570 0.108 0.000 2.094 133 I HA -0.183 3.986 4.170 -0.003 0.000 0.234 133 I C 2.480 178.712 176.117 0.192 0.000 1.063 133 I CA 1.571 62.976 61.300 0.176 0.000 1.328 133 I CB -1.579 36.521 38.000 0.166 0.000 1.058 133 I HN 0.479 nan 8.210 nan 0.000 0.400 134 E N 0.953 121.172 120.200 0.031 0.000 2.187 134 E HA -0.300 4.049 4.350 -0.003 0.000 0.199 134 E C 2.316 178.870 176.600 -0.076 0.000 1.004 134 E CA 1.585 57.845 56.400 -0.234 0.000 0.813 134 E CB -0.021 29.236 29.700 -0.739 0.000 0.736 134 E HN 0.226 nan 8.360 nan 0.000 0.468 135 R N -0.685 119.815 120.500 0.000 0.000 2.075 135 R HA -0.144 4.194 4.340 -0.003 0.000 0.232 135 R C 2.326 178.684 176.300 0.097 0.000 1.126 135 R CA 1.565 57.686 56.100 0.034 0.000 0.963 135 R CB -0.766 29.567 30.300 0.055 0.000 0.858 135 R HN 0.290 nan 8.270 nan 0.000 0.435 136 Y N -0.506 119.824 120.300 0.050 0.000 2.373 136 Y HA -0.033 4.515 4.550 -0.003 0.000 0.293 136 Y C 1.420 177.376 175.900 0.092 0.000 1.129 136 Y CA 0.997 59.143 58.100 0.076 0.000 1.226 136 Y CB 0.229 38.756 38.460 0.112 0.000 1.000 136 Y HN -0.135 nan 8.280 nan 0.000 0.549 137 V N 0.098 120.100 119.914 0.147 0.000 3.217 137 V HA -0.148 3.970 4.120 -0.003 0.000 0.264 137 V C 1.934 178.062 176.094 0.057 0.000 1.135 137 V CA 1.321 63.705 62.300 0.140 0.000 1.142 137 V CB -0.140 31.921 31.823 0.398 0.000 0.754 137 V HN 0.534 nan 8.190 nan 0.000 0.484 138 V N -4.517 115.397 119.914 0.000 0.000 3.455 138 V HA 0.226 4.344 4.120 -0.003 0.000 0.250 138 V C 1.743 177.802 176.094 -0.058 0.000 1.230 138 V CA 0.708 62.996 62.300 -0.021 0.000 1.105 138 V CB 0.567 32.374 31.823 -0.027 0.000 0.850 138 V HN 0.169 nan 8.190 nan 0.000 0.461 139 V N -0.353 119.511 119.914 -0.082 0.000 2.685 139 V HA 0.027 4.146 4.120 -0.003 0.000 0.244 139 V C 2.086 178.089 176.094 -0.152 0.000 1.054 139 V CA 1.903 64.146 62.300 -0.094 0.000 1.076 139 V CB 0.230 32.016 31.823 -0.061 0.000 0.725 139 V HN 0.654 nan 8.190 nan 0.000 0.467 140 C N -0.103 119.021 119.300 -0.293 0.000 2.884 140 C HA 0.263 4.721 4.460 -0.003 0.000 0.287 140 C C 1.208 175.988 174.990 -0.350 0.000 1.310 140 C CA -1.136 57.650 59.018 -0.387 0.000 1.725 140 C CB -1.403 25.889 27.740 -0.747 0.000 2.060 140 C HN 0.540 nan 8.230 nan 0.000 0.618 141 K N 2.168 122.433 120.400 -0.225 0.000 4.546 141 K HA -0.215 4.104 4.320 -0.003 0.000 0.278 141 K C -1.946 174.609 176.600 -0.074 0.000 0.746 141 K CA 0.248 56.477 56.287 -0.097 0.000 0.826 141 K CB 0.272 32.752 32.500 -0.034 0.000 1.996 141 K HN 0.304 nan 8.250 nan 0.000 0.387 142 P HA 0.002 nan 4.420 nan 0.000 0.245 142 P C -0.259 177.052 177.300 0.018 0.000 1.212 142 P CA 0.346 63.444 63.100 -0.004 0.000 0.774 142 P CB 0.279 32.016 31.700 0.061 0.000 0.999 143 M N -1.680 117.945 119.600 0.041 0.000 2.686 143 M HA 0.302 4.780 4.480 -0.003 0.000 0.262 143 M C 1.448 177.784 176.300 0.060 0.000 1.139 143 M CA -0.015 55.319 55.300 0.058 0.000 0.928 143 M CB 0.470 33.159 32.600 0.147 0.000 1.482 143 M HN -0.404 nan 8.290 nan 0.000 0.545 144 S N 0.046 115.790 115.700 0.073 0.000 2.694 144 S HA 0.189 4.657 4.470 -0.003 0.000 0.225 144 S C 0.582 175.220 174.600 0.063 0.000 1.012 144 S CA 0.291 58.524 58.200 0.054 0.000 0.896 144 S CB 0.121 63.345 63.200 0.041 0.000 0.838 144 S HN 0.763 nan 8.310 nan 0.000 0.604 145 N N 0.558 119.310 118.700 0.087 0.000 2.466 145 N HA 0.161 4.899 4.740 -0.003 0.000 0.272 145 N C -0.878 174.690 175.510 0.097 0.000 1.455 145 N CA -0.389 52.702 53.050 0.068 0.000 0.875 145 N CB -0.403 38.111 38.487 0.045 0.000 1.372 145 N HN 0.271 nan 8.380 nan 0.000 0.492 146 F N 2.211 122.149 119.950 -0.021 0.000 2.438 146 F HA 0.423 4.948 4.527 -0.003 0.000 0.356 146 F C 0.324 176.092 175.800 -0.055 0.000 1.099 146 F CA -0.705 57.269 58.000 -0.043 0.000 1.185 146 F CB 0.763 39.730 39.000 -0.055 0.000 1.115 146 F HN -0.016 nan 8.300 nan 0.000 0.526 147 R N 5.917 125.922 120.500 -0.825 0.000 2.494 147 R HA 0.254 4.592 4.340 -0.003 0.000 0.305 147 R C -1.180 174.480 176.300 -1.067 0.000 0.959 147 R CA -0.893 54.799 56.100 -0.680 0.000 0.864 147 R CB 0.894 31.020 30.300 -0.290 0.000 1.159 147 R HN 0.689 nan 8.270 nan 0.000 0.446 148 F N 3.812 123.213 119.950 -0.914 0.000 2.662 148 F HA 0.201 4.726 4.527 -0.003 0.000 0.365 148 F C 1.025 176.612 175.800 -0.356 0.000 1.222 148 F CA 0.142 57.669 58.000 -0.789 0.000 1.315 148 F CB -0.180 38.589 39.000 -0.385 0.000 1.711 148 F HN 0.661 nan 8.300 nan 0.000 0.651 149 G N 1.920 110.665 108.800 -0.093 0.000 2.744 149 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.257 149 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.257 149 G C 0.924 175.904 174.900 0.135 0.000 1.244 149 G CA -0.364 44.790 45.100 0.090 0.000 0.916 149 G HN 0.611 nan 8.290 nan 0.000 0.564 150 E N 0.308 120.532 120.200 0.040 0.000 2.209 150 E HA -0.196 4.153 4.350 -0.003 0.000 0.196 150 E C 2.392 178.884 176.600 -0.179 0.000 0.993 150 E CA 1.190 57.505 56.400 -0.142 0.000 0.819 150 E CB -0.009 29.694 29.700 0.004 0.000 0.745 150 E HN 0.644 nan 8.360 nan 0.000 0.477 151 N N 0.836 119.509 118.700 -0.046 0.000 2.120 151 N HA -0.212 4.527 4.740 -0.003 0.000 0.188 151 N C 1.330 176.764 175.510 -0.126 0.000 1.024 151 N CA 1.485 54.474 53.050 -0.101 0.000 0.852 151 N CB -0.627 37.778 38.487 -0.135 0.000 1.003 151 N HN 0.327 nan 8.380 nan 0.000 0.424 152 H N 0.646 119.656 119.070 -0.101 0.000 2.491 152 H HA 0.237 4.791 4.556 -0.003 0.000 0.290 152 H C 2.165 177.558 175.328 0.109 0.000 1.050 152 H CA 1.285 57.263 56.048 -0.117 0.000 1.309 152 H CB -0.098 29.309 29.762 -0.591 0.000 1.392 152 H HN 0.539 nan 8.280 nan 0.000 0.554 153 A N 0.514 123.414 122.820 0.133 0.000 1.874 153 A HA -0.048 4.271 4.320 -0.003 0.000 0.214 153 A C 1.937 179.474 177.584 -0.078 0.000 1.189 153 A CA 1.112 53.123 52.037 -0.043 0.000 0.615 153 A CB -0.340 18.289 19.000 -0.618 0.000 0.830 153 A HN 0.231 nan 8.150 nan 0.000 0.443 154 I N -0.048 120.433 120.570 -0.149 0.000 2.614 154 I HA -0.190 3.979 4.170 -0.003 0.000 0.258 154 I C 2.348 178.506 176.117 0.069 0.000 1.189 154 I CA 0.900 62.198 61.300 -0.004 0.000 1.462 154 I CB -0.350 37.645 38.000 -0.008 0.000 1.092 154 I HN 0.239 nan 8.210 nan 0.000 0.442 155 M N -0.358 119.278 119.600 0.059 0.000 2.081 155 M HA 0.051 4.530 4.480 -0.003 0.000 0.261 155 M C 2.443 178.854 176.300 0.186 0.000 1.075 155 M CA 1.694 57.046 55.300 0.086 0.000 1.133 155 M CB -1.948 30.663 32.600 0.018 0.000 1.330 155 M HN 0.284 nan 8.290 nan 0.000 0.414 156 G N -0.495 108.435 108.800 0.216 0.000 2.527 156 G HA2 -0.005 3.954 3.960 -0.003 0.000 0.219 156 G HA3 -0.005 3.954 3.960 -0.003 0.000 0.219 156 G C 1.644 176.769 174.900 0.375 0.000 1.117 156 G CA 0.633 45.914 45.100 0.302 0.000 0.759 156 G HN 0.304 nan 8.290 nan 0.000 0.556 157 V N 0.921 121.019 119.914 0.306 0.000 2.283 157 V HA 0.051 4.169 4.120 -0.003 0.000 0.239 157 V C 3.210 179.549 176.094 0.408 0.000 1.035 157 V CA 1.760 64.266 62.300 0.343 0.000 1.018 157 V CB -0.626 31.383 31.823 0.310 0.000 0.658 157 V HN 0.399 nan 8.190 nan 0.000 0.459 158 A N -0.245 122.761 122.820 0.309 0.000 1.978 158 A HA -0.288 4.030 4.320 -0.003 0.000 0.220 158 A C 2.102 179.852 177.584 0.277 0.000 1.170 158 A CA 2.264 54.460 52.037 0.265 0.000 0.636 158 A CB -0.831 18.256 19.000 0.145 0.000 0.810 158 A HN 0.608 nan 8.150 nan 0.000 0.448 159 F N 2.211 122.237 119.950 0.126 0.000 2.126 159 F HA -0.219 4.307 4.527 -0.003 0.000 0.299 159 F C 2.570 178.373 175.800 0.006 0.000 1.096 159 F CA 2.483 60.512 58.000 0.048 0.000 1.255 159 F CB -0.826 38.206 39.000 0.054 0.000 0.997 159 F HN 0.325 nan 8.300 nan 0.000 0.479 160 T N -3.018 111.475 114.554 -0.102 0.000 2.821 160 T HA -0.245 4.104 4.350 -0.003 0.000 0.267 160 T C 1.743 176.300 174.700 -0.238 0.000 1.046 160 T CA 1.313 63.273 62.100 -0.233 0.000 1.139 160 T CB -1.260 67.639 68.868 0.051 0.000 0.871 160 T HN 0.498 nan 8.240 nan 0.000 0.454 161 W N 1.039 122.268 121.300 -0.120 0.000 2.519 161 W HA 0.218 4.877 4.660 -0.003 0.000 0.266 161 W C 2.383 178.814 176.519 -0.146 0.000 1.253 161 W CA -0.047 57.246 57.345 -0.087 0.000 1.274 161 W CB -0.250 29.203 29.460 -0.012 0.000 1.114 161 W HN 0.104 nan 8.180 nan 0.000 0.596 162 V N -0.066 119.837 119.914 -0.018 0.000 2.488 162 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 162 V C 2.148 178.092 176.094 -0.250 0.000 1.046 162 V CA 1.214 63.460 62.300 -0.090 0.000 1.053 162 V CB -0.543 31.224 31.823 -0.095 0.000 0.679 162 V HN 0.045 nan 8.190 nan 0.000 0.458 163 M N 0.340 119.576 119.600 -0.607 0.000 2.098 163 M HA 0.013 4.491 4.480 -0.003 0.000 0.262 163 M C 2.526 178.560 176.300 -0.443 0.000 1.072 163 M CA 2.076 56.871 55.300 -0.841 0.000 1.133 163 M CB -1.760 29.396 32.600 -2.407 0.000 1.344 163 M HN 0.332 nan 8.290 nan 0.000 0.414 164 A N 1.036 123.649 122.820 -0.344 0.000 1.884 164 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 164 A C 2.268 179.746 177.584 -0.177 0.000 1.197 164 A CA 1.580 53.500 52.037 -0.195 0.000 0.637 164 A CB -0.958 17.878 19.000 -0.273 0.000 0.827 164 A HN 0.388 nan 8.150 nan 0.000 0.450 165 L N -0.854 120.325 121.223 -0.074 0.000 2.046 165 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 165 L C 3.064 179.983 176.870 0.081 0.000 1.077 165 L CA 1.982 56.858 54.840 0.059 0.000 0.747 165 L CB -1.763 40.379 42.059 0.139 0.000 0.896 165 L HN 0.489 nan 8.230 nan 0.000 0.432 166 A N -1.494 121.357 122.820 0.051 0.000 2.042 166 A HA -0.286 4.033 4.320 -0.003 0.000 0.222 166 A C 2.542 180.298 177.584 0.286 0.000 1.167 166 A CA 2.083 54.234 52.037 0.191 0.000 0.649 166 A CB -0.889 18.253 19.000 0.236 0.000 0.809 166 A HN 0.544 nan 8.150 nan 0.000 0.457 167 C N -2.447 116.852 119.300 -0.001 0.000 2.519 167 C HA 0.471 4.929 4.460 -0.003 0.000 0.297 167 C C 3.194 178.284 174.990 0.167 0.000 1.414 167 C CA 0.581 59.624 59.018 0.043 0.000 1.893 167 C CB -0.775 26.634 27.740 -0.552 0.000 2.134 167 C HN 0.689 nan 8.230 nan 0.000 0.580 168 A N 0.262 123.093 122.820 0.019 0.000 2.024 168 A HA 0.074 4.393 4.320 -0.003 0.000 0.220 168 A C 2.177 179.984 177.584 0.372 0.000 1.164 168 A CA 2.211 54.286 52.037 0.064 0.000 0.643 168 A CB -0.667 18.070 19.000 -0.437 0.000 0.806 168 A HN 0.720 nan 8.150 nan 0.000 0.451 169 A N -0.225 122.787 122.820 0.320 0.000 1.911 169 A HA 0.210 4.528 4.320 -0.003 0.000 0.212 169 A C 0.203 177.870 177.584 0.139 0.000 1.189 169 A CA 1.027 53.237 52.037 0.288 0.000 0.639 169 A CB -1.284 17.850 19.000 0.223 0.000 0.839 169 A HN 0.401 nan 8.150 nan 0.000 0.449 170 P HA -0.180 nan 4.420 nan 0.000 0.217 170 P C -1.463 175.759 177.300 -0.131 0.000 1.162 170 P CA 2.202 65.353 63.100 0.084 0.000 0.901 170 P CB -0.985 30.857 31.700 0.236 0.000 0.793 171 P HA -0.120 nan 4.420 nan 0.000 0.222 171 P C 0.999 178.148 177.300 -0.253 0.000 1.142 171 P CA 1.216 63.968 63.100 -0.581 0.000 0.788 171 P CB -0.508 30.486 31.700 -1.176 0.000 0.767 172 L N -1.997 119.178 121.223 -0.080 0.000 2.554 172 L HA 0.055 4.393 4.340 -0.003 0.000 0.225 172 L C 1.344 178.201 176.870 -0.022 0.000 1.104 172 L CA 0.340 55.172 54.840 -0.013 0.000 0.866 172 L CB 0.060 42.107 42.059 -0.020 0.000 1.047 172 L HN -0.107 nan 8.230 nan 0.000 0.468 173 V N -3.978 115.932 119.914 -0.007 0.000 2.915 173 V HA 0.663 4.782 4.120 -0.003 0.000 0.364 173 V C 0.907 177.023 176.094 0.036 0.000 1.354 173 V CA 0.182 62.490 62.300 0.014 0.000 1.213 173 V CB -0.015 31.824 31.823 0.027 0.000 1.268 173 V HN 0.335 nan 8.190 nan 0.000 0.557 174 G N -0.785 108.035 108.800 0.035 0.000 2.195 174 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.224 174 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.224 174 G C -0.366 174.626 174.900 0.153 0.000 0.990 174 G CA 0.092 45.231 45.100 0.066 0.000 0.639 174 G HN 0.886 nan 8.290 nan 0.000 0.514 175 W N 2.018 123.255 121.300 -0.105 0.000 2.278 175 W HA 0.679 5.338 4.660 -0.003 0.000 0.317 175 W C 0.604 176.951 176.519 -0.288 0.000 1.030 175 W CA -0.234 57.050 57.345 -0.101 0.000 1.334 175 W CB 0.451 29.899 29.460 -0.020 0.000 1.215 175 W HN 1.043 nan 8.180 nan 0.000 0.405 176 S N 3.251 118.948 115.700 -0.005 0.000 3.697 176 S HA -0.172 4.296 4.470 -0.003 0.000 0.638 176 S C -0.487 173.935 174.600 -0.297 0.000 2.176 176 S CA 1.297 59.325 58.200 -0.286 0.000 2.349 176 S CB -0.617 62.051 63.200 -0.886 0.000 0.329 176 S HN 1.070 nan 8.310 nan 0.000 1.794 177 R N -0.398 119.876 120.500 -0.377 0.000 2.709 177 R HA 0.589 4.928 4.340 -0.003 0.000 0.270 177 R C -2.001 174.083 176.300 -0.360 0.000 1.038 177 R CA -1.052 54.857 56.100 -0.317 0.000 0.872 177 R CB 0.021 30.260 30.300 -0.101 0.000 1.259 177 R HN 0.484 nan 8.270 nan 0.000 0.473 178 Y N 1.136 121.398 120.300 -0.063 0.000 2.304 178 Y HA 0.600 5.149 4.550 -0.003 0.000 0.328 178 Y C 0.426 176.339 175.900 0.020 0.000 1.123 178 Y CA -0.554 57.529 58.100 -0.029 0.000 1.218 178 Y CB 1.264 39.719 38.460 -0.008 0.000 1.207 178 Y HN 0.470 nan 8.280 nan 0.000 0.495 179 I N 5.636 126.321 120.570 0.192 0.000 2.802 179 I HA 0.461 4.629 4.170 -0.003 0.000 0.298 179 I C -2.611 173.573 176.117 0.112 0.000 1.176 179 I CA -2.899 58.494 61.300 0.155 0.000 1.025 179 I CB 2.768 40.849 38.000 0.137 0.000 1.243 179 I HN 0.354 nan 8.210 nan 0.000 0.424 180 P HA 0.150 nan 4.420 nan 0.000 0.269 180 P C -1.477 175.890 177.300 0.113 0.000 1.209 180 P CA 0.134 63.281 63.100 0.077 0.000 0.776 180 P CB 0.495 32.199 31.700 0.006 0.000 0.876 181 E N 0.261 120.602 120.200 0.234 0.000 2.359 181 E HA 0.486 4.835 4.350 -0.003 0.000 0.266 181 E C 0.767 177.539 176.600 0.286 0.000 0.920 181 E CA -0.888 55.671 56.400 0.266 0.000 0.788 181 E CB 1.483 31.443 29.700 0.433 0.000 1.279 181 E HN 0.590 nan 8.360 nan 0.000 0.438 182 G N 1.529 110.512 108.800 0.305 0.000 2.646 182 G HA2 -0.403 3.556 3.960 -0.003 0.000 0.324 182 G HA3 -0.403 3.556 3.960 -0.003 0.000 0.324 182 G C 0.740 175.730 174.900 0.151 0.000 1.195 182 G CA 0.919 46.171 45.100 0.253 0.000 0.976 182 G HN 0.570 nan 8.290 nan 0.000 0.546 183 M N 1.563 121.200 119.600 0.062 0.000 2.633 183 M HA 0.143 4.621 4.480 -0.003 0.000 0.226 183 M C 0.905 177.260 176.300 0.091 0.000 1.137 183 M CA 1.192 56.472 55.300 -0.032 0.000 1.020 183 M CB 0.035 32.429 32.600 -0.344 0.000 1.675 183 M HN 0.501 nan 8.290 nan 0.000 0.500 184 Q N -2.312 117.581 119.800 0.154 0.000 2.502 184 Q HA -0.233 4.105 4.340 -0.003 0.000 0.273 184 Q C 0.538 176.716 176.000 0.297 0.000 1.127 184 Q CA 0.742 56.665 55.803 0.200 0.000 0.952 184 Q CB -2.899 25.882 28.738 0.071 0.000 1.333 184 Q HN 0.615 nan 8.270 nan 0.000 0.494 185 C N -0.029 119.456 119.300 0.308 0.000 3.070 185 C HA 0.220 4.678 4.460 -0.003 0.000 0.280 185 C C 1.318 176.517 174.990 0.347 0.000 1.264 185 C CA 0.592 59.745 59.018 0.224 0.000 1.690 185 C CB 0.087 27.987 27.740 0.267 0.000 2.049 185 C HN 0.632 nan 8.230 nan 0.000 0.636 186 S N -1.266 114.734 115.700 0.500 0.000 2.634 186 S HA 0.740 5.208 4.470 -0.003 0.000 0.296 186 S C -1.039 173.843 174.600 0.470 0.000 1.104 186 S CA -0.535 57.902 58.200 0.396 0.000 0.920 186 S CB 1.285 64.556 63.200 0.119 0.000 1.111 186 S HN 0.265 nan 8.310 nan 0.000 0.493 187 c N 0.765 119.576 118.600 0.353 0.000 2.563 187 c HA 0.994 5.562 4.570 -0.003 0.000 0.314 187 c C 0.790 175.042 174.090 0.269 0.000 1.199 187 c CA 0.044 56.514 56.329 0.235 0.000 1.564 187 c CB 0.926 43.475 42.510 0.066 0.000 2.173 187 c HN 1.240 nan 8.230 nan 0.000 0.485 188 G N 2.006 111.005 108.800 0.331 0.000 2.866 188 G HA2 0.626 4.584 3.960 -0.003 0.000 0.289 188 G HA3 0.626 4.584 3.960 -0.003 0.000 0.289 188 G C -0.956 174.077 174.900 0.222 0.000 1.396 188 G CA -0.496 44.838 45.100 0.390 0.000 0.848 188 G HN 0.517 nan 8.290 nan 0.000 0.515 189 I N 1.073 121.643 120.570 0.001 0.000 2.813 189 I HA 0.044 4.212 4.170 -0.003 0.000 0.287 189 I C 0.204 175.911 176.117 -0.682 0.000 1.196 189 I CA -0.370 60.716 61.300 -0.356 0.000 1.421 189 I CB 1.087 38.966 38.000 -0.202 0.000 1.365 189 I HN 0.359 nan 8.210 nan 0.000 0.591 190 D N 5.721 125.905 120.400 -0.360 0.000 2.398 190 D HA -0.019 4.619 4.640 -0.003 0.000 0.250 190 D C 0.444 176.687 176.300 -0.096 0.000 1.287 190 D CA 0.175 54.102 54.000 -0.123 0.000 0.992 190 D CB 0.108 40.912 40.800 0.006 0.000 1.071 190 D HN 0.262 nan 8.370 nan 0.000 0.514 191 Y N 2.041 122.419 120.300 0.130 0.000 2.510 191 Y HA 0.016 4.564 4.550 -0.003 0.000 0.273 191 Y C 1.408 177.247 175.900 -0.101 0.000 1.119 191 Y CA -0.074 58.031 58.100 0.009 0.000 1.286 191 Y CB -0.607 37.707 38.460 -0.243 0.000 1.061 191 Y HN 0.370 nan 8.280 nan 0.000 0.542 192 Y N 0.915 121.324 120.300 0.182 0.000 2.109 192 Y HA -0.088 4.461 4.550 -0.003 0.000 0.285 192 Y C 1.639 177.469 175.900 -0.116 0.000 1.131 192 Y CA 0.946 59.020 58.100 -0.042 0.000 1.121 192 Y CB -0.917 37.457 38.460 -0.143 0.000 0.987 192 Y HN -0.028 nan 8.280 nan 0.000 0.495 193 T N -2.885 111.750 114.554 0.134 0.000 2.952 193 T HA 0.346 4.695 4.350 -0.003 0.000 0.286 193 T C -2.331 172.459 174.700 0.151 0.000 1.024 193 T CA -2.257 59.905 62.100 0.103 0.000 1.029 193 T CB 2.207 71.153 68.868 0.130 0.000 1.094 193 T HN -0.217 nan 8.240 nan 0.000 0.515 194 P HA 0.064 nan 4.420 nan 0.000 0.226 194 P C 0.435 177.856 177.300 0.202 0.000 1.161 194 P CA 0.234 63.421 63.100 0.145 0.000 0.804 194 P CB -0.321 31.427 31.700 0.079 0.000 0.829 195 H N 0.963 120.083 119.070 0.083 0.000 1.828 195 H HA -0.189 4.365 4.556 -0.003 0.000 0.319 195 H C 0.487 175.865 175.328 0.084 0.000 0.826 195 H CA 0.077 56.169 56.048 0.075 0.000 1.059 195 H CB -0.486 29.320 29.762 0.074 0.000 1.545 195 H HN 0.303 nan 8.280 nan 0.000 0.285 196 E N 2.159 122.352 120.200 -0.013 0.000 2.160 196 E HA -0.225 4.124 4.350 -0.003 0.000 0.195 196 E C 1.926 178.447 176.600 -0.132 0.000 0.991 196 E CA 1.002 57.387 56.400 -0.024 0.000 0.810 196 E CB -0.024 29.668 29.700 -0.014 0.000 0.742 196 E HN 0.709 nan 8.360 nan 0.000 0.466 197 E N 0.051 120.031 120.200 -0.367 0.000 2.394 197 E HA -0.209 4.139 4.350 -0.003 0.000 0.202 197 E C 1.076 177.500 176.600 -0.293 0.000 1.029 197 E CA 1.148 57.280 56.400 -0.446 0.000 0.855 197 E CB 0.126 29.327 29.700 -0.833 0.000 0.770 197 E HN 0.071 nan 8.360 nan 0.000 0.527 198 T N -1.232 113.228 114.554 -0.156 0.000 3.407 198 T HA 0.101 4.450 4.350 -0.003 0.000 0.308 198 T C -0.724 174.100 174.700 0.206 0.000 0.919 198 T CA 0.083 62.236 62.100 0.088 0.000 0.960 198 T CB -0.258 68.767 68.868 0.263 0.000 1.193 198 T HN 0.305 nan 8.240 nan 0.000 0.568 199 N N 2.370 121.172 118.700 0.170 0.000 2.641 199 N HA -0.156 4.583 4.740 -0.003 0.000 0.267 199 N C 0.447 176.197 175.510 0.401 0.000 1.087 199 N CA 0.355 53.570 53.050 0.275 0.000 0.731 199 N CB -0.388 38.270 38.487 0.284 0.000 0.886 199 N HN 0.323 nan 8.380 nan 0.000 0.547 200 N N 1.015 119.899 118.700 0.306 0.000 2.092 200 N HA -0.087 4.651 4.740 -0.003 0.000 0.189 200 N C 1.285 177.017 175.510 0.370 0.000 1.040 200 N CA 1.012 54.239 53.050 0.295 0.000 0.845 200 N CB -0.068 38.577 38.487 0.263 0.000 1.017 200 N HN 0.456 nan 8.380 nan 0.000 0.426 201 E N 0.893 121.332 120.200 0.399 0.000 2.147 201 E HA -0.186 4.162 4.350 -0.003 0.000 0.199 201 E C 1.943 178.810 176.600 0.445 0.000 1.005 201 E CA 1.511 58.218 56.400 0.511 0.000 0.810 201 E CB -0.325 29.589 29.700 0.357 0.000 0.736 201 E HN 0.498 nan 8.360 nan 0.000 0.460 202 S N 0.676 116.635 115.700 0.431 0.000 2.345 202 S HA -0.137 4.331 4.470 -0.003 0.000 0.219 202 S C 2.004 176.894 174.600 0.483 0.000 1.031 202 S CA 0.688 59.172 58.200 0.473 0.000 0.984 202 S CB -0.816 62.698 63.200 0.523 0.000 0.874 202 S HN 0.266 nan 8.310 nan 0.000 0.451 203 F N 2.667 122.770 119.950 0.255 0.000 2.161 203 F HA -0.061 4.464 4.527 -0.003 0.000 0.300 203 F C 2.165 177.906 175.800 -0.099 0.000 1.089 203 F CA 1.211 58.954 58.000 -0.429 0.000 1.282 203 F CB -0.331 38.017 39.000 -1.088 0.000 1.010 203 F HN 0.057 nan 8.300 nan 0.000 0.485 204 V N 0.724 120.694 119.914 0.092 0.000 2.407 204 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 204 V C 2.307 178.378 176.094 -0.039 0.000 1.055 204 V CA 2.065 64.324 62.300 -0.067 0.000 1.049 204 V CB -0.539 30.999 31.823 -0.475 0.000 0.662 204 V HN 0.362 nan 8.190 nan 0.000 0.455 205 I N -0.869 119.741 120.570 0.065 0.000 2.439 205 I HA -0.221 3.947 4.170 -0.003 0.000 0.251 205 I C 2.420 178.617 176.117 0.135 0.000 1.139 205 I CA 1.604 63.008 61.300 0.173 0.000 1.438 205 I CB -0.466 37.675 38.000 0.236 0.000 1.085 205 I HN 0.429 nan 8.210 nan 0.000 0.427 206 Y N 1.528 121.776 120.300 -0.087 0.000 2.181 206 Y HA -0.255 4.293 4.550 -0.003 0.000 0.288 206 Y C 2.482 178.227 175.900 -0.258 0.000 1.146 206 Y CA 1.698 59.692 58.100 -0.177 0.000 1.164 206 Y CB -0.195 38.059 38.460 -0.343 0.000 0.982 206 Y HN 0.059 nan 8.280 nan 0.000 0.515 207 M N -1.532 117.712 119.600 -0.594 0.000 2.288 207 M HA -0.077 4.402 4.480 -0.003 0.000 0.266 207 M C 1.034 177.142 176.300 -0.320 0.000 1.072 207 M CA 1.534 56.471 55.300 -0.605 0.000 1.132 207 M CB -0.202 32.081 32.600 -0.529 0.000 1.386 207 M HN 0.311 nan 8.290 nan 0.000 0.432 208 F N -0.523 119.368 119.950 -0.098 0.000 2.710 208 F HA 0.000 4.526 4.527 -0.003 0.000 0.298 208 F C 1.764 177.609 175.800 0.075 0.000 1.137 208 F CA 0.484 58.516 58.000 0.054 0.000 1.444 208 F CB -0.076 38.950 39.000 0.043 0.000 1.111 208 F HN -0.050 nan 8.300 nan 0.000 0.580 209 V N -1.954 118.029 119.914 0.115 0.000 2.599 209 V HA -0.076 4.042 4.120 -0.003 0.000 0.237 209 V C 2.047 178.106 176.094 -0.058 0.000 1.081 209 V CA 0.829 63.154 62.300 0.042 0.000 1.107 209 V CB -0.409 31.441 31.823 0.045 0.000 0.808 209 V HN -0.044 nan 8.190 nan 0.000 0.486 210 V N 0.180 119.972 119.914 -0.203 0.000 2.270 210 V HA -0.178 3.940 4.120 -0.003 0.000 0.245 210 V C 1.790 177.709 176.094 -0.292 0.000 1.043 210 V CA 1.713 63.818 62.300 -0.326 0.000 1.014 210 V CB -0.753 30.658 31.823 -0.686 0.000 0.645 210 V HN 0.619 nan 8.190 nan 0.000 0.447 211 H N -2.162 116.829 119.070 -0.132 0.000 2.605 211 H HA 0.271 4.825 4.556 -0.003 0.000 0.308 211 H C 0.654 175.939 175.328 -0.071 0.000 1.080 211 H CA 0.193 56.199 56.048 -0.070 0.000 1.119 211 H CB 0.507 30.191 29.762 -0.130 0.000 1.479 211 H HN 0.506 nan 8.280 nan 0.000 0.537 212 F N -0.481 119.383 119.950 -0.145 0.000 1.782 212 F HA 0.073 4.599 4.527 -0.003 0.000 0.237 212 F C 1.234 177.008 175.800 -0.043 0.000 1.253 212 F CA -0.157 57.788 58.000 -0.091 0.000 1.292 212 F CB -0.487 38.503 39.000 -0.018 0.000 1.978 212 F HN -0.069 nan 8.300 nan 0.000 0.170 213 I N 1.906 122.346 120.570 -0.217 0.000 2.208 213 I HA -0.279 3.890 4.170 -0.003 0.000 0.245 213 I C 2.162 178.153 176.117 -0.210 0.000 1.097 213 I CA 1.978 63.075 61.300 -0.338 0.000 1.363 213 I CB -0.456 37.459 38.000 -0.141 0.000 1.051 213 I HN 0.265 nan 8.210 nan 0.000 0.413 214 I N 0.799 121.296 120.570 -0.122 0.000 2.072 214 I HA -0.192 3.977 4.170 -0.003 0.000 0.235 214 I C -0.273 175.786 176.117 -0.097 0.000 1.058 214 I CA 1.682 62.938 61.300 -0.074 0.000 1.320 214 I CB -1.897 36.097 38.000 -0.010 0.000 1.047 214 I HN 0.095 nan 8.210 nan 0.000 0.397 215 P HA -0.207 nan 4.420 nan 0.000 0.217 215 P C 1.849 179.037 177.300 -0.187 0.000 1.151 215 P CA 1.395 64.333 63.100 -0.270 0.000 0.849 215 P CB 0.000 31.302 31.700 -0.663 0.000 0.787 216 L N -1.403 119.717 121.223 -0.172 0.000 2.083 216 L HA -0.128 4.210 4.340 -0.003 0.000 0.209 216 L C 2.314 179.314 176.870 0.217 0.000 1.083 216 L CA 1.694 56.532 54.840 -0.004 0.000 0.752 216 L CB -1.297 40.736 42.059 -0.044 0.000 0.899 216 L HN 0.052 nan 8.230 nan 0.000 0.433 217 I N -1.200 119.419 120.570 0.081 0.000 2.113 217 I HA -0.295 3.873 4.170 -0.003 0.000 0.238 217 I C 2.517 178.745 176.117 0.186 0.000 1.070 217 I CA 0.915 62.291 61.300 0.127 0.000 1.332 217 I CB -0.374 37.641 38.000 0.024 0.000 1.044 217 I HN -0.007 nan 8.210 nan 0.000 0.402 218 V N 1.518 121.477 119.914 0.076 0.000 2.215 218 V HA -0.351 3.767 4.120 -0.003 0.000 0.249 218 V C 2.348 178.527 176.094 0.142 0.000 1.054 218 V CA 2.419 64.756 62.300 0.062 0.000 1.012 218 V CB -0.543 31.286 31.823 0.010 0.000 0.639 218 V HN 0.321 nan 8.190 nan 0.000 0.448 219 I N -1.160 119.438 120.570 0.047 0.000 2.145 219 I HA -0.321 3.848 4.170 -0.003 0.000 0.244 219 I C 2.332 178.469 176.117 0.033 0.000 1.075 219 I CA 2.048 63.333 61.300 -0.024 0.000 1.332 219 I CB -0.493 37.387 38.000 -0.199 0.000 1.033 219 I HN 0.214 nan 8.210 nan 0.000 0.410 220 F N -0.036 119.965 119.950 0.085 0.000 2.171 220 F HA -0.224 4.302 4.527 -0.003 0.000 0.300 220 F C 2.236 178.155 175.800 0.199 0.000 1.090 220 F CA 1.550 59.624 58.000 0.124 0.000 1.293 220 F CB -0.656 38.378 39.000 0.057 0.000 1.013 220 F HN 0.004 nan 8.300 nan 0.000 0.486 221 F N 0.186 120.272 119.950 0.228 0.000 2.039 221 F HA -0.253 4.272 4.527 -0.003 0.000 0.294 221 F C 2.745 178.592 175.800 0.078 0.000 1.130 221 F CA 1.671 59.741 58.000 0.117 0.000 1.189 221 F CB -1.266 37.754 39.000 0.033 0.000 0.983 221 F HN 0.071 nan 8.300 nan 0.000 0.471 222 C N 0.463 120.034 119.300 0.451 0.000 2.403 222 C HA -0.272 4.186 4.460 -0.003 0.000 0.282 222 C C 2.712 177.790 174.990 0.146 0.000 1.297 222 C CA 1.341 60.509 59.018 0.250 0.000 1.785 222 C CB -2.237 25.625 27.740 0.202 0.000 1.963 222 C HN 0.678 nan 8.230 nan 0.000 0.507 223 Y N 1.517 121.845 120.300 0.046 0.000 2.439 223 Y HA 0.165 4.713 4.550 -0.003 0.000 0.292 223 Y C 2.162 178.065 175.900 0.005 0.000 1.130 223 Y CA 1.511 59.623 58.100 0.021 0.000 1.254 223 Y CB -0.669 37.788 38.460 -0.005 0.000 1.000 223 Y HN 0.284 nan 8.280 nan 0.000 0.554 224 G N -0.350 108.340 108.800 -0.184 0.000 2.453 224 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.215 224 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.215 224 G C 1.361 176.099 174.900 -0.271 0.000 1.147 224 G CA 0.327 45.247 45.100 -0.300 0.000 0.802 224 G HN 0.292 nan 8.290 nan 0.000 0.535 225 Q N 0.145 119.822 119.800 -0.205 0.000 2.050 225 Q HA 0.001 4.340 4.340 -0.003 0.000 0.202 225 Q C 1.720 177.746 176.000 0.043 0.000 0.980 225 Q CA 0.759 56.572 55.803 0.017 0.000 0.840 225 Q CB -0.544 28.400 28.738 0.343 0.000 0.898 225 Q HN 0.393 nan 8.270 nan 0.000 0.424 226 L N 0.804 122.027 121.223 -0.000 0.000 2.855 226 L HA 0.042 4.380 4.340 -0.003 0.000 0.245 226 L C 1.522 178.293 176.870 -0.164 0.000 1.276 226 L CA 0.299 55.109 54.840 -0.049 0.000 1.118 226 L CB -0.303 41.750 42.059 -0.009 0.000 1.444 226 L HN -0.046 nan 8.230 nan 0.000 0.440 227 V N -1.088 118.724 119.914 -0.170 0.000 2.672 227 V HA -0.088 4.030 4.120 -0.003 0.000 0.242 227 V C 1.885 177.975 176.094 -0.007 0.000 1.059 227 V CA 0.899 63.088 62.300 -0.186 0.000 1.081 227 V CB 0.152 31.850 31.823 -0.210 0.000 0.752 227 V HN 0.477 nan 8.190 nan 0.000 0.472 228 F N 1.701 121.588 119.950 -0.103 0.000 2.149 228 F HA 0.051 4.576 4.527 -0.003 0.000 0.294 228 F C 1.842 177.610 175.800 -0.053 0.000 1.095 228 F CA 1.600 59.561 58.000 -0.065 0.000 1.276 228 F CB -0.899 38.070 39.000 -0.050 0.000 1.023 228 F HN 0.304 nan 8.300 nan 0.000 0.480 229 T N -0.058 114.374 114.554 -0.203 0.000 4.842 229 T HA 0.031 4.379 4.350 -0.003 0.000 0.411 229 T C 0.581 175.158 174.700 -0.205 0.000 1.089 229 T CA -0.019 61.904 62.100 -0.296 0.000 0.931 229 T CB -0.768 68.006 68.868 -0.156 0.000 1.582 229 T HN 0.058 nan 8.240 nan 0.000 0.470 230 V N 2.494 122.324 119.914 -0.139 0.000 2.583 230 V HA 0.083 4.201 4.120 -0.003 0.000 0.302 230 V C 0.028 176.081 176.094 -0.068 0.000 1.033 230 V CA 0.499 62.744 62.300 -0.092 0.000 1.194 230 V CB -1.135 30.653 31.823 -0.057 0.000 0.879 230 V HN 0.771 nan 8.190 nan 0.000 0.482 231 K N 4.959 125.327 120.400 -0.054 0.000 2.359 231 K HA 0.536 4.854 4.320 -0.003 0.000 0.261 231 K C 1.126 177.733 176.600 0.012 0.000 1.050 231 K CA -0.668 55.606 56.287 -0.021 0.000 1.053 231 K CB 0.497 32.987 32.500 -0.018 0.000 1.492 231 K HN 0.476 nan 8.250 nan 0.000 0.640 232 E N 0.766 120.987 120.200 0.034 0.000 2.046 232 E HA -0.050 4.298 4.350 -0.003 0.000 0.190 232 E C 0.343 176.956 176.600 0.022 0.000 0.982 232 E CA 0.603 57.027 56.400 0.041 0.000 0.800 232 E CB -0.185 29.547 29.700 0.054 0.000 0.756 232 E HN 0.559 nan 8.360 nan 0.000 0.449 233 A N 1.510 124.338 122.820 0.014 0.000 2.540 233 A HA 0.237 4.555 4.320 -0.003 0.000 0.264 233 A C 0.055 177.637 177.584 -0.003 0.000 1.080 233 A CA 0.922 52.962 52.037 0.005 0.000 0.776 233 A CB -0.274 18.726 19.000 0.000 0.000 1.011 233 A HN 0.171 nan 8.150 nan 0.000 0.514 234 A N 3.299 126.120 122.820 0.002 0.000 2.651 234 A HA 0.678 4.996 4.320 -0.003 0.000 0.290 234 A C 0.434 178.019 177.584 0.001 0.000 1.185 234 A CA 0.128 52.164 52.037 -0.001 0.000 0.746 234 A CB 0.066 19.068 19.000 0.004 0.000 1.213 234 A HN 2.143 nan 8.150 nan 0.000 0.429 235 A N 1.947 124.765 122.820 -0.003 0.000 2.275 235 A HA 0.481 4.799 4.320 -0.003 0.000 0.276 235 A C 0.885 178.469 177.584 0.001 0.000 1.232 235 A CA 0.420 52.456 52.037 -0.001 0.000 0.814 235 A CB -0.192 18.806 19.000 -0.003 0.000 1.145 235 A HN 1.150 nan 8.150 nan 0.000 0.508 236 Q N -1.242 118.559 119.800 0.001 0.000 2.631 236 Q HA 0.367 4.705 4.340 -0.003 0.000 0.210 236 Q C -0.682 175.319 176.000 0.001 0.000 1.094 236 Q CA -0.180 55.625 55.803 0.002 0.000 1.055 236 Q CB -0.482 28.257 28.738 0.002 0.000 1.261 236 Q HN 0.517 nan 8.270 nan 0.000 0.615 237 Q N 1.159 120.960 119.800 0.002 0.000 3.876 237 Q HA -0.201 4.138 4.340 -0.003 0.000 0.376 237 Q C -0.859 175.140 176.000 -0.001 0.000 1.135 237 Q CA 1.819 57.623 55.803 0.001 0.000 1.323 237 Q CB -1.116 27.623 28.738 0.001 0.000 1.018 237 Q HN 0.561 nan 8.270 nan 0.000 0.456 238 Q N 0.001 119.800 119.800 -0.002 0.000 3.068 238 Q HA -0.161 4.177 4.340 -0.003 0.000 0.122 238 Q C -0.812 175.183 176.000 -0.009 0.000 1.148 238 Q CA 0.536 56.335 55.803 -0.006 0.000 0.988 238 Q CB -0.570 28.165 28.738 -0.006 0.000 2.626 238 Q HN 0.526 nan 8.270 nan 0.000 0.521 239 E N 0.094 120.285 120.200 -0.014 0.000 2.673 239 E HA 0.289 4.638 4.350 -0.003 0.000 0.215 239 E C -0.445 176.141 176.600 -0.024 0.000 0.935 239 E CA 0.750 57.139 56.400 -0.019 0.000 1.341 239 E CB 1.072 30.758 29.700 -0.023 0.000 1.277 239 E HN 0.522 nan 8.360 nan 0.000 0.667 240 S N -0.513 115.174 115.700 -0.021 0.000 4.290 240 S HA 0.537 5.005 4.470 -0.003 0.000 0.079 240 S C -1.367 173.222 174.600 -0.018 0.000 0.853 240 S CA 0.319 58.506 58.200 -0.023 0.000 0.917 240 S CB -0.727 62.453 63.200 -0.033 0.000 0.771 240 S HN 0.854 nan 8.310 nan 0.000 0.755 241 A N -0.535 122.276 122.820 -0.014 0.000 2.311 241 A HA 0.250 4.568 4.320 -0.003 0.000 0.648 241 A C 0.608 178.186 177.584 -0.009 0.000 0.157 241 A CA 0.072 52.103 52.037 -0.011 0.000 0.144 241 A CB -1.418 17.575 19.000 -0.012 0.000 3.737 241 A HN 0.491 nan 8.150 nan 0.000 0.526 242 T N 1.420 115.970 114.554 -0.006 0.000 2.946 242 T HA -0.119 4.229 4.350 -0.003 0.000 0.271 242 T C 1.971 176.670 174.700 -0.003 0.000 1.104 242 T CA 2.348 64.446 62.100 -0.003 0.000 1.114 242 T CB -0.169 68.699 68.868 -0.000 0.000 0.867 242 T HN 1.188 nan 8.240 nan 0.000 0.513 243 T N 1.051 115.602 114.554 -0.005 0.000 2.777 243 T HA -0.117 4.231 4.350 -0.003 0.000 0.266 243 T C 2.011 176.706 174.700 -0.009 0.000 1.040 243 T CA 1.142 63.239 62.100 -0.005 0.000 1.141 243 T CB -0.237 68.628 68.868 -0.006 0.000 0.868 243 T HN 0.349 nan 8.240 nan 0.000 0.444 244 Q N 0.048 119.840 119.800 -0.014 0.000 2.311 244 Q HA -0.010 4.328 4.340 -0.003 0.000 0.203 244 Q C 1.852 177.841 176.000 -0.019 0.000 0.954 244 Q CA 1.239 57.029 55.803 -0.021 0.000 0.885 244 Q CB -0.077 28.644 28.738 -0.028 0.000 0.963 244 Q HN 0.339 nan 8.270 nan 0.000 0.471 245 K N -0.457 119.936 120.400 -0.012 0.000 2.367 245 K HA 0.225 4.543 4.320 -0.003 0.000 0.194 245 K C 1.200 177.800 176.600 -0.000 0.000 1.027 245 K CA 0.750 57.032 56.287 -0.008 0.000 1.075 245 K CB 0.148 32.644 32.500 -0.007 0.000 0.845 245 K HN 0.160 nan 8.250 nan 0.000 0.529 246 A N -0.054 122.768 122.820 0.002 0.000 2.220 246 A HA 0.153 4.471 4.320 -0.003 0.000 0.211 246 A C 1.427 179.017 177.584 0.011 0.000 1.176 246 A CA 0.221 52.264 52.037 0.010 0.000 0.834 246 A CB -0.024 18.983 19.000 0.012 0.000 0.868 246 A HN 0.136 nan 8.150 nan 0.000 0.488 247 E N 0.725 120.927 120.200 0.003 0.000 2.190 247 E HA -0.009 4.340 4.350 -0.003 0.000 0.191 247 E C 1.332 177.934 176.600 0.003 0.000 0.978 247 E CA 0.583 56.984 56.400 0.001 0.000 0.839 247 E CB -0.131 29.562 29.700 -0.011 0.000 0.787 247 E HN 0.582 nan 8.360 nan 0.000 0.473 248 K N 0.932 121.333 120.400 0.000 0.000 2.442 248 K HA -0.158 4.160 4.320 -0.003 0.000 0.198 248 K C 1.819 178.430 176.600 0.018 0.000 1.044 248 K CA 1.149 57.439 56.287 0.004 0.000 0.948 248 K CB 0.044 32.542 32.500 -0.003 0.000 0.762 248 K HN 0.253 nan 8.250 nan 0.000 0.472 249 E N 0.348 120.561 120.200 0.022 0.000 2.250 249 E HA -0.049 4.299 4.350 -0.003 0.000 0.192 249 E C 1.702 178.327 176.600 0.041 0.000 0.986 249 E CA 0.325 56.745 56.400 0.033 0.000 0.849 249 E CB -0.082 29.640 29.700 0.036 0.000 0.797 249 E HN -0.091 nan 8.360 nan 0.000 0.482 250 V N 1.308 121.243 119.914 0.035 0.000 2.591 250 V HA -0.172 3.946 4.120 -0.003 0.000 0.249 250 V C 2.189 178.298 176.094 0.025 0.000 1.053 250 V CA 1.999 64.320 62.300 0.034 0.000 1.068 250 V CB -0.470 31.366 31.823 0.022 0.000 0.689 250 V HN 0.413 nan 8.190 nan 0.000 0.462 251 T N 0.128 114.697 114.554 0.024 0.000 2.746 251 T HA -0.186 4.162 4.350 -0.003 0.000 0.267 251 T C 2.058 176.786 174.700 0.046 0.000 1.039 251 T CA 1.519 63.638 62.100 0.032 0.000 1.142 251 T CB -0.218 68.671 68.868 0.033 0.000 0.866 251 T HN 0.446 nan 8.240 nan 0.000 0.444 252 R N 0.537 121.065 120.500 0.046 0.000 2.096 252 R HA 0.072 4.410 4.340 -0.003 0.000 0.235 252 R C 2.506 178.834 176.300 0.046 0.000 1.127 252 R CA 1.245 57.375 56.100 0.051 0.000 0.968 252 R CB -0.390 29.938 30.300 0.048 0.000 0.861 252 R HN 0.392 nan 8.270 nan 0.000 0.440 253 M N 0.630 120.258 119.600 0.047 0.000 2.067 253 M HA -0.156 4.322 4.480 -0.003 0.000 0.260 253 M C 1.986 178.304 176.300 0.029 0.000 1.069 253 M CA 1.632 56.962 55.300 0.050 0.000 1.117 253 M CB -0.025 32.612 32.600 0.061 0.000 1.334 253 M HN -0.019 nan 8.290 nan 0.000 0.407 254 V N 1.064 120.986 119.914 0.014 0.000 2.370 254 V HA -0.333 3.785 4.120 -0.003 0.000 0.252 254 V C 2.322 178.410 176.094 -0.009 0.000 1.068 254 V CA 2.092 64.388 62.300 -0.006 0.000 1.061 254 V CB -0.719 31.102 31.823 -0.004 0.000 0.656 254 V HN 0.550 nan 8.190 nan 0.000 0.455 255 I N -1.005 119.569 120.570 0.006 0.000 2.233 255 I HA -0.181 3.987 4.170 -0.003 0.000 0.243 255 I C 2.287 178.386 176.117 -0.031 0.000 1.093 255 I CA 1.121 62.404 61.300 -0.028 0.000 1.380 255 I CB -0.262 37.745 38.000 0.011 0.000 1.067 255 I HN 0.219 nan 8.210 nan 0.000 0.413 256 I N 0.548 121.124 120.570 0.009 0.000 2.286 256 I HA -0.292 3.876 4.170 -0.003 0.000 0.248 256 I C 2.546 178.691 176.117 0.046 0.000 1.115 256 I CA 1.820 63.134 61.300 0.024 0.000 1.392 256 I CB -0.802 37.225 38.000 0.046 0.000 1.065 256 I HN 0.281 nan 8.210 nan 0.000 0.418 257 M N -0.574 119.063 119.600 0.062 0.000 2.159 257 M HA -0.171 4.307 4.480 -0.003 0.000 0.263 257 M C 2.303 178.682 176.300 0.130 0.000 1.063 257 M CA 1.292 56.667 55.300 0.126 0.000 1.110 257 M CB -0.342 32.300 32.600 0.069 0.000 1.374 257 M HN 0.009 nan 8.290 nan 0.000 0.411 258 V N 0.626 120.555 119.914 0.025 0.000 2.358 258 V HA -0.239 3.880 4.120 -0.003 0.000 0.246 258 V C 2.331 178.457 176.094 0.055 0.000 1.047 258 V CA 1.256 63.548 62.300 -0.013 0.000 1.035 258 V CB -0.608 31.110 31.823 -0.175 0.000 0.658 258 V HN 0.370 nan 8.190 nan 0.000 0.452 259 I N 1.048 121.620 120.570 0.002 0.000 2.099 259 I HA -0.255 3.913 4.170 -0.003 0.000 0.239 259 I C 2.825 178.948 176.117 0.011 0.000 1.066 259 I CA 2.125 63.429 61.300 0.007 0.000 1.324 259 I CB -1.895 36.097 38.000 -0.013 0.000 1.037 259 I HN 0.313 nan 8.210 nan 0.000 0.401 260 A N 0.933 123.726 122.820 -0.046 0.000 1.917 260 A HA -0.292 4.026 4.320 -0.003 0.000 0.219 260 A C 2.349 179.764 177.584 -0.282 0.000 1.182 260 A CA 2.007 53.876 52.037 -0.281 0.000 0.633 260 A CB -1.270 17.455 19.000 -0.458 0.000 0.819 260 A HN 0.443 nan 8.150 nan 0.000 0.448 261 F N 0.455 120.358 119.950 -0.078 0.000 2.102 261 F HA -0.139 4.387 4.527 -0.003 0.000 0.298 261 F C 1.952 177.881 175.800 0.216 0.000 1.105 261 F CA 1.854 59.959 58.000 0.175 0.000 1.239 261 F CB -0.227 38.901 39.000 0.212 0.000 0.991 261 F HN 0.150 nan 8.300 nan 0.000 0.474 262 L N 0.028 121.418 121.223 0.278 0.000 2.046 262 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 262 L C 2.414 179.337 176.870 0.089 0.000 1.077 262 L CA 1.323 56.302 54.840 0.231 0.000 0.747 262 L CB -0.718 41.487 42.059 0.243 0.000 0.896 262 L HN 0.195 nan 8.230 nan 0.000 0.432 263 I N -1.310 119.277 120.570 0.027 0.000 2.614 263 I HA -0.305 3.863 4.170 -0.003 0.000 0.258 263 I C 2.516 178.663 176.117 0.051 0.000 1.189 263 I CA 0.701 62.024 61.300 0.038 0.000 1.462 263 I CB -0.267 37.744 38.000 0.019 0.000 1.092 263 I HN 0.390 nan 8.210 nan 0.000 0.442 264 C N -0.472 118.702 119.300 -0.209 0.000 2.504 264 C HA -0.049 4.410 4.460 -0.003 0.000 0.279 264 C C 2.122 176.651 174.990 -0.769 0.000 1.358 264 C CA 0.208 58.882 59.018 -0.573 0.000 1.747 264 C CB -0.774 26.490 27.740 -0.794 0.000 2.037 264 C HN 0.673 nan 8.230 nan 0.000 0.503 265 W N -1.537 119.595 121.300 -0.280 0.000 2.865 265 W HA 0.306 4.965 4.660 -0.003 0.000 0.300 265 W C 1.740 178.262 176.519 0.004 0.000 1.096 265 W CA -0.350 56.873 57.345 -0.204 0.000 1.524 265 W CB -0.357 28.797 29.460 -0.511 0.000 0.991 265 W HN -0.004 nan 8.180 nan 0.000 0.571 266 L N 2.005 123.358 121.223 0.217 0.000 2.017 266 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 266 L C -0.091 176.867 176.870 0.147 0.000 1.073 266 L CA 1.931 56.910 54.840 0.232 0.000 0.745 266 L CB -2.234 39.956 42.059 0.217 0.000 0.894 266 L HN -0.204 nan 8.230 nan 0.000 0.432 267 P HA -0.273 nan 4.420 nan 0.000 0.215 267 P C 1.612 178.940 177.300 0.045 0.000 1.153 267 P CA 1.714 64.844 63.100 0.050 0.000 0.853 267 P CB -0.185 31.532 31.700 0.029 0.000 0.788 268 Y N 1.366 121.655 120.300 -0.020 0.000 2.109 268 Y HA -0.078 4.470 4.550 -0.003 0.000 0.285 268 Y C 2.708 178.606 175.900 -0.003 0.000 1.131 268 Y CA 2.111 60.202 58.100 -0.015 0.000 1.121 268 Y CB -1.190 37.281 38.460 0.019 0.000 0.987 268 Y HN -0.066 nan 8.280 nan 0.000 0.495 269 A N 0.331 123.250 122.820 0.164 0.000 1.948 269 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 269 A C 2.429 180.007 177.584 -0.010 0.000 1.177 269 A CA 2.004 54.046 52.037 0.009 0.000 0.636 269 A CB -1.800 17.081 19.000 -0.198 0.000 0.815 269 A HN 0.664 nan 8.150 nan 0.000 0.449 270 G N -0.719 108.081 108.800 -0.001 0.000 2.414 270 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.215 270 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.215 270 G C 1.513 176.397 174.900 -0.028 0.000 1.188 270 G CA 1.208 46.325 45.100 0.030 0.000 0.783 270 G HN 0.339 nan 8.290 nan 0.000 0.537 271 V N 1.708 121.498 119.914 -0.207 0.000 2.343 271 V HA -0.142 3.976 4.120 -0.003 0.000 0.247 271 V C 3.340 179.208 176.094 -0.375 0.000 1.051 271 V CA 2.002 64.075 62.300 -0.378 0.000 1.036 271 V CB -0.918 30.517 31.823 -0.645 0.000 0.654 271 V HN 0.480 nan 8.190 nan 0.000 0.451 272 A N -0.542 121.941 122.820 -0.561 0.000 1.908 272 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 272 A C 2.116 179.420 177.584 -0.467 0.000 1.181 272 A CA 2.140 53.658 52.037 -0.865 0.000 0.627 272 A CB -0.704 17.583 19.000 -1.190 0.000 0.818 272 A HN 0.516 nan 8.150 nan 0.000 0.445 273 F N -1.388 118.370 119.950 -0.319 0.000 2.259 273 F HA -0.040 4.485 4.527 -0.003 0.000 0.298 273 F C 2.019 177.752 175.800 -0.112 0.000 1.088 273 F CA 1.155 58.948 58.000 -0.345 0.000 1.358 273 F CB -0.396 38.245 39.000 -0.598 0.000 1.040 273 F HN 0.399 nan 8.300 nan 0.000 0.505 274 Y N 0.520 120.752 120.300 -0.114 0.000 2.145 274 Y HA -0.197 4.352 4.550 -0.003 0.000 0.286 274 Y C 2.151 178.034 175.900 -0.029 0.000 1.145 274 Y CA 2.064 60.162 58.100 -0.004 0.000 1.148 274 Y CB -0.528 37.995 38.460 0.105 0.000 0.981 274 Y HN 0.062 nan 8.280 nan 0.000 0.507 275 I N -0.752 119.798 120.570 -0.034 0.000 2.286 275 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 275 I C 2.112 178.095 176.117 -0.222 0.000 1.115 275 I CA 1.374 62.554 61.300 -0.200 0.000 1.392 275 I CB -0.452 37.308 38.000 -0.399 0.000 1.065 275 I HN 0.274 nan 8.210 nan 0.000 0.418 276 F N 1.734 121.448 119.950 -0.393 0.000 2.234 276 F HA -0.187 4.338 4.527 -0.003 0.000 0.299 276 F C 2.498 178.039 175.800 -0.432 0.000 1.087 276 F CA 1.719 59.519 58.000 -0.335 0.000 1.340 276 F CB -0.313 38.511 39.000 -0.293 0.000 1.031 276 F HN 0.070 nan 8.300 nan 0.000 0.500 277 T N -3.594 110.566 114.554 -0.656 0.000 3.163 277 T HA 0.156 4.504 4.350 -0.003 0.000 0.252 277 T C -0.059 174.093 174.700 -0.912 0.000 1.056 277 T CA 0.240 61.847 62.100 -0.821 0.000 0.947 277 T CB -0.753 67.578 68.868 -0.895 0.000 1.016 277 T HN 0.472 nan 8.240 nan 0.000 0.554 278 H N 0.852 119.638 119.070 -0.474 0.000 3.186 278 H HA 0.256 4.811 4.556 -0.003 0.000 0.219 278 H C -0.570 174.684 175.328 -0.124 0.000 1.393 278 H CA -0.828 55.012 56.048 -0.346 0.000 1.183 278 H CB 0.264 29.675 29.762 -0.586 0.000 2.346 278 H HN 0.396 nan 8.280 nan 0.000 0.535 279 Q N 0.231 119.996 119.800 -0.058 0.000 2.337 279 Q HA 0.296 4.634 4.340 -0.003 0.000 0.270 279 Q C 0.968 177.042 176.000 0.124 0.000 1.002 279 Q CA 0.752 56.572 55.803 0.029 0.000 0.888 279 Q CB 1.185 29.860 28.738 -0.105 0.000 1.222 279 Q HN 0.703 nan 8.270 nan 0.000 0.400 280 G N 1.516 110.458 108.800 0.236 0.000 2.225 280 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.254 280 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.254 280 G C 0.436 175.452 174.900 0.193 0.000 0.988 280 G CA 0.304 45.548 45.100 0.240 0.000 0.625 280 G HN 0.828 nan 8.290 nan 0.000 0.527 281 S N -0.272 115.580 115.700 0.253 0.000 2.634 281 S HA 0.435 4.904 4.470 -0.003 0.000 0.254 281 S C -0.002 174.650 174.600 0.087 0.000 1.299 281 S CA 0.466 58.783 58.200 0.195 0.000 0.974 281 S CB 1.214 64.572 63.200 0.264 0.000 1.001 281 S HN 0.216 nan 8.310 nan 0.000 0.584 282 D N 1.051 121.483 120.400 0.053 0.000 2.500 282 D HA 0.436 5.074 4.640 -0.003 0.000 0.219 282 D C -1.000 175.274 176.300 -0.042 0.000 1.137 282 D CA -0.531 53.425 54.000 -0.074 0.000 0.946 282 D CB -0.819 39.946 40.800 -0.058 0.000 1.022 282 D HN 0.442 nan 8.370 nan 0.000 0.518 283 F N -0.116 119.842 119.950 0.015 0.000 2.561 283 F HA 0.865 5.391 4.527 -0.003 0.000 0.321 283 F C 0.506 176.361 175.800 0.092 0.000 1.065 283 F CA -1.297 56.644 58.000 -0.099 0.000 0.934 283 F CB 0.976 39.841 39.000 -0.225 0.000 1.215 283 F HN 0.057 nan 8.300 nan 0.000 0.471 284 G N 0.250 109.204 108.800 0.257 0.000 2.642 284 G HA2 0.542 4.500 3.960 -0.003 0.000 0.291 284 G HA3 0.542 4.500 3.960 -0.003 0.000 0.291 284 G C -2.184 172.965 174.900 0.414 0.000 1.345 284 G CA -1.795 43.462 45.100 0.263 0.000 1.043 284 G HN 0.482 nan 8.290 nan 0.000 0.528 285 P HA -0.059 nan 4.420 nan 0.000 0.217 285 P C 1.787 179.210 177.300 0.206 0.000 1.151 285 P CA 0.706 63.955 63.100 0.248 0.000 0.828 285 P CB 0.222 31.989 31.700 0.111 0.000 0.788 286 I N -0.960 119.703 120.570 0.155 0.000 2.361 286 I HA -0.193 3.975 4.170 -0.003 0.000 0.251 286 I C 2.408 178.639 176.117 0.190 0.000 1.133 286 I CA 0.769 62.126 61.300 0.095 0.000 1.413 286 I CB -1.894 36.138 38.000 0.053 0.000 1.073 286 I HN -0.125 nan 8.210 nan 0.000 0.424 287 F N 1.887 121.904 119.950 0.110 0.000 2.045 287 F HA -0.329 4.196 4.527 -0.003 0.000 0.297 287 F C 2.513 178.371 175.800 0.096 0.000 1.114 287 F CA 2.455 60.519 58.000 0.105 0.000 1.207 287 F CB -0.462 38.658 39.000 0.200 0.000 0.964 287 F HN 0.096 nan 8.300 nan 0.000 0.486 288 M N -0.648 118.998 119.600 0.076 0.000 2.509 288 M HA 0.068 4.546 4.480 -0.003 0.000 0.250 288 M C 1.719 178.105 176.300 0.143 0.000 1.132 288 M CA 1.151 56.441 55.300 -0.017 0.000 1.080 288 M CB -0.704 31.974 32.600 0.130 0.000 1.408 288 M HN 0.056 nan 8.290 nan 0.000 0.484 289 T N 1.002 115.648 114.554 0.153 0.000 2.746 289 T HA -0.072 4.276 4.350 -0.003 0.000 0.267 289 T C 1.696 176.489 174.700 0.154 0.000 1.039 289 T CA 1.545 63.745 62.100 0.166 0.000 1.142 289 T CB -0.165 68.685 68.868 -0.031 0.000 0.866 289 T HN 0.257 nan 8.240 nan 0.000 0.444 290 I N 1.997 122.597 120.570 0.049 0.000 2.072 290 I HA -0.069 4.099 4.170 -0.003 0.000 0.235 290 I C -0.406 175.778 176.117 0.110 0.000 1.058 290 I CA 1.083 62.397 61.300 0.023 0.000 1.320 290 I CB -2.763 35.211 38.000 -0.044 0.000 1.047 290 I HN 0.179 nan 8.210 nan 0.000 0.397 291 P HA -0.128 nan 4.420 nan 0.000 0.221 291 P C 1.388 178.835 177.300 0.244 0.000 1.145 291 P CA 1.912 65.106 63.100 0.156 0.000 0.795 291 P CB 0.095 31.831 31.700 0.060 0.000 0.775 292 A N -0.741 122.256 122.820 0.294 0.000 1.874 292 A HA -0.037 4.281 4.320 -0.003 0.000 0.214 292 A C 1.943 179.584 177.584 0.096 0.000 1.189 292 A CA 0.878 53.075 52.037 0.268 0.000 0.615 292 A CB -1.469 17.764 19.000 0.388 0.000 0.830 292 A HN 0.043 nan 8.150 nan 0.000 0.443 293 F N -1.550 118.435 119.950 0.058 0.000 2.456 293 F HA 0.047 4.573 4.527 -0.002 0.000 0.298 293 F C 1.815 177.683 175.800 0.114 0.000 1.104 293 F CA 0.682 58.726 58.000 0.073 0.000 1.435 293 F CB -0.345 38.645 39.000 -0.016 0.000 1.078 293 F HN 0.376 nan 8.300 nan 0.000 0.546 294 F N 0.795 120.784 119.950 0.065 0.000 2.206 294 F HA -0.018 4.507 4.527 -0.003 0.000 0.298 294 F C 2.212 177.952 175.800 -0.100 0.000 1.090 294 F CA 1.110 59.108 58.000 -0.003 0.000 1.323 294 F CB -0.673 38.278 39.000 -0.080 0.000 1.028 294 F HN -0.107 nan 8.300 nan 0.000 0.492 295 A N 0.437 122.967 122.820 -0.483 0.000 2.067 295 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 295 A C 2.105 179.335 177.584 -0.590 0.000 1.158 295 A CA 1.264 52.747 52.037 -0.923 0.000 0.661 295 A CB -0.728 17.469 19.000 -1.338 0.000 0.801 295 A HN 0.472 nan 8.150 nan 0.000 0.452 296 K N 0.150 120.376 120.400 -0.291 0.000 2.519 296 K HA -0.083 4.236 4.320 -0.003 0.000 0.196 296 K C 1.540 178.116 176.600 -0.041 0.000 1.041 296 K CA 1.353 57.590 56.287 -0.083 0.000 0.954 296 K CB -0.365 31.942 32.500 -0.322 0.000 0.774 296 K HN 0.728 nan 8.250 nan 0.000 0.480 297 T N -1.743 112.708 114.554 -0.173 0.000 3.160 297 T HA -0.061 4.288 4.350 -0.003 0.000 0.257 297 T C 1.805 176.559 174.700 0.090 0.000 1.147 297 T CA 0.867 62.918 62.100 -0.082 0.000 1.064 297 T CB -0.175 68.596 68.868 -0.162 0.000 0.949 297 T HN 0.158 nan 8.240 nan 0.000 0.526 298 S N 1.460 117.217 115.700 0.094 0.000 2.474 298 S HA 0.174 4.642 4.470 -0.003 0.000 0.235 298 S C 2.112 176.703 174.600 -0.014 0.000 0.997 298 S CA 0.390 58.726 58.200 0.227 0.000 0.949 298 S CB -0.583 62.848 63.200 0.385 0.000 0.766 298 S HN 0.683 nan 8.310 nan 0.000 0.517 299 A N 0.815 123.679 122.820 0.073 0.000 2.238 299 A HA 0.469 4.787 4.320 -0.003 0.000 0.208 299 A C 1.820 179.386 177.584 -0.029 0.000 1.177 299 A CA 0.666 52.710 52.037 0.012 0.000 0.804 299 A CB -0.445 18.606 19.000 0.085 0.000 0.823 299 A HN 1.221 nan 8.150 nan 0.000 0.482 300 V N -5.078 114.803 119.914 -0.055 0.000 3.264 300 V HA 0.084 4.202 4.120 -0.003 0.000 0.262 300 V C 1.680 177.749 176.094 -0.042 0.000 1.616 300 V CA 0.640 62.917 62.300 -0.038 0.000 1.033 300 V CB -1.358 30.475 31.823 0.017 0.000 0.865 300 V HN 0.491 nan 8.190 nan 0.000 0.420 301 Y N 2.097 122.407 120.300 0.016 0.000 2.352 301 Y HA 0.160 4.709 4.550 -0.003 0.000 0.292 301 Y C 1.850 177.773 175.900 0.039 0.000 1.136 301 Y CA 1.778 59.892 58.100 0.023 0.000 1.227 301 Y CB -1.547 36.917 38.460 0.007 0.000 0.991 301 Y HN 0.330 nan 8.280 nan 0.000 0.545 302 N N 1.551 119.951 118.700 -0.499 0.000 2.039 302 N HA -0.106 4.632 4.740 -0.003 0.000 0.193 302 N C -0.976 174.504 175.510 -0.051 0.000 1.044 302 N CA 1.972 54.865 53.050 -0.262 0.000 0.847 302 N CB -0.956 37.301 38.487 -0.384 0.000 1.030 302 N HN 0.256 nan 8.380 nan 0.000 0.422 303 P HA -0.120 nan 4.420 nan 0.000 0.218 303 P C 1.025 178.422 177.300 0.163 0.000 1.146 303 P CA 0.872 64.026 63.100 0.091 0.000 0.813 303 P CB 0.132 31.876 31.700 0.072 0.000 0.778 304 V N -0.699 119.292 119.914 0.128 0.000 2.379 304 V HA -0.197 3.922 4.120 -0.003 0.000 0.245 304 V C 2.313 178.506 176.094 0.164 0.000 1.044 304 V CA 1.405 63.790 62.300 0.141 0.000 1.036 304 V CB -1.057 30.843 31.823 0.129 0.000 0.664 304 V HN 0.065 nan 8.190 nan 0.000 0.453 305 I N -0.800 119.877 120.570 0.178 0.000 2.127 305 I HA -0.304 3.864 4.170 -0.003 0.000 0.241 305 I C 2.516 178.758 176.117 0.209 0.000 1.075 305 I CA 2.166 63.569 61.300 0.172 0.000 1.334 305 I CB -0.655 37.446 38.000 0.168 0.000 1.040 305 I HN 0.291 nan 8.210 nan 0.000 0.405 306 Y N 1.807 122.126 120.300 0.033 0.000 2.040 306 Y HA -0.292 4.257 4.550 -0.003 0.000 0.275 306 Y C 2.474 178.456 175.900 0.136 0.000 1.171 306 Y CA 1.538 59.639 58.100 0.001 0.000 1.123 306 Y CB -0.713 37.649 38.460 -0.163 0.000 0.963 306 Y HN 0.059 nan 8.280 nan 0.000 0.493 307 I N -0.665 120.071 120.570 0.277 0.000 2.226 307 I HA -0.377 3.791 4.170 -0.003 0.000 0.245 307 I C 2.475 178.657 176.117 0.109 0.000 1.100 307 I CA 1.450 62.860 61.300 0.183 0.000 1.374 307 I CB -0.351 37.731 38.000 0.138 0.000 1.057 307 I HN 0.259 nan 8.210 nan 0.000 0.413 308 M N -0.822 118.848 119.600 0.117 0.000 2.288 308 M HA -0.074 4.404 4.480 -0.003 0.000 0.266 308 M C 1.746 178.098 176.300 0.087 0.000 1.072 308 M CA 1.456 56.807 55.300 0.085 0.000 1.132 308 M CB -0.204 32.447 32.600 0.085 0.000 1.386 308 M HN 0.252 nan 8.290 nan 0.000 0.432 309 M N -0.699 118.973 119.600 0.120 0.000 2.475 309 M HA 0.158 4.636 4.480 -0.003 0.000 0.283 309 M C 0.025 176.402 176.300 0.128 0.000 1.165 309 M CA 0.119 55.487 55.300 0.114 0.000 0.976 309 M CB 0.161 32.832 32.600 0.118 0.000 1.428 309 M HN 0.124 nan 8.290 nan 0.000 0.495 310 N N 1.234 120.008 118.700 0.123 0.000 2.732 310 N HA 0.074 4.812 4.740 -0.003 0.000 0.247 310 N C 0.321 175.869 175.510 0.063 0.000 1.305 310 N CA 0.128 53.248 53.050 0.116 0.000 0.762 310 N CB 1.134 39.736 38.487 0.191 0.000 1.361 310 N HN 0.051 nan 8.380 nan 0.000 0.545 311 K N 1.661 122.086 120.400 0.041 0.000 2.052 311 K HA -0.284 4.034 4.320 -0.003 0.000 0.215 311 K C 1.769 178.365 176.600 -0.007 0.000 1.053 311 K CA 2.199 58.491 56.287 0.009 0.000 0.934 311 K CB 0.030 32.538 32.500 0.013 0.000 0.717 311 K HN 0.577 nan 8.250 nan 0.000 0.450 312 Q N -0.841 118.972 119.800 0.022 0.000 2.045 312 Q HA -0.250 4.088 4.340 -0.003 0.000 0.206 312 Q C 2.045 178.039 176.000 -0.010 0.000 0.991 312 Q CA 2.284 58.099 55.803 0.021 0.000 0.851 312 Q CB -0.380 28.394 28.738 0.058 0.000 0.911 312 Q HN 0.457 nan 8.270 nan 0.000 0.418 313 F N 1.008 120.847 119.950 -0.185 0.000 2.102 313 F HA -0.137 4.388 4.527 -0.003 0.000 0.298 313 F C 2.481 178.105 175.800 -0.295 0.000 1.105 313 F CA 1.851 59.649 58.000 -0.336 0.000 1.239 313 F CB -0.366 38.176 39.000 -0.763 0.000 0.991 313 F HN 0.025 nan 8.300 nan 0.000 0.474 314 R N 0.529 120.854 120.500 -0.292 0.000 2.097 314 R HA -0.249 4.089 4.340 -0.003 0.000 0.236 314 R C 2.103 178.215 176.300 -0.312 0.000 1.135 314 R CA 2.448 58.364 56.100 -0.307 0.000 0.934 314 R CB -0.804 29.427 30.300 -0.116 0.000 0.846 314 R HN 0.439 nan 8.270 nan 0.000 0.431 315 N N -0.734 117.849 118.700 -0.195 0.000 2.166 315 N HA -0.166 4.572 4.740 -0.003 0.000 0.186 315 N C 1.839 177.247 175.510 -0.170 0.000 1.019 315 N CA 1.381 54.345 53.050 -0.142 0.000 0.856 315 N CB -0.102 38.341 38.487 -0.074 0.000 0.993 315 N HN 0.321 nan 8.380 nan 0.000 0.426 316 C N 0.542 119.708 119.300 -0.224 0.000 2.448 316 C HA 0.025 4.483 4.460 -0.003 0.000 0.280 316 C C 2.625 177.298 174.990 -0.529 0.000 1.398 316 C CA 0.194 59.074 59.018 -0.229 0.000 1.774 316 C CB -0.970 26.691 27.740 -0.132 0.000 1.888 316 C HN 0.538 nan 8.230 nan 0.000 0.519 317 M N 0.568 119.791 119.600 -0.628 0.000 2.160 317 M HA -0.049 4.429 4.480 -0.003 0.000 0.264 317 M C 2.205 178.300 176.300 -0.343 0.000 1.073 317 M CA 1.675 56.596 55.300 -0.631 0.000 1.142 317 M CB -0.418 31.682 32.600 -0.832 0.000 1.358 317 M HN 0.175 nan 8.290 nan 0.000 0.422 318 V N 0.723 120.481 119.914 -0.260 0.000 2.720 318 V HA -0.191 3.927 4.120 -0.003 0.000 0.256 318 V C 1.812 177.849 176.094 -0.094 0.000 1.082 318 V CA 2.572 64.781 62.300 -0.152 0.000 1.101 318 V CB -0.792 30.959 31.823 -0.120 0.000 0.693 318 V HN 0.694 nan 8.190 nan 0.000 0.479 319 T N -0.318 114.190 114.554 -0.077 0.000 2.867 319 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 319 T C 1.796 176.529 174.700 0.054 0.000 1.057 319 T CA 2.004 64.116 62.100 0.019 0.000 1.136 319 T CB -0.373 68.568 68.868 0.122 0.000 0.874 319 T HN 0.602 nan 8.240 nan 0.000 0.466 320 T N 2.068 116.631 114.554 0.014 0.000 2.942 320 T HA 0.172 4.520 4.350 -0.003 0.000 0.265 320 T C 1.872 176.566 174.700 -0.011 0.000 1.062 320 T CA 0.609 62.748 62.100 0.065 0.000 1.139 320 T CB -0.226 68.644 68.868 0.003 0.000 0.883 320 T HN 0.267 nan 8.240 nan 0.000 0.468 321 L N 0.270 121.454 121.223 -0.066 0.000 2.240 321 L HA 0.055 4.393 4.340 -0.003 0.000 0.211 321 L C 1.560 178.403 176.870 -0.044 0.000 1.106 321 L CA 0.478 55.275 54.840 -0.072 0.000 0.793 321 L CB -0.263 41.741 42.059 -0.091 0.000 0.927 321 L HN 0.266 nan 8.230 nan 0.000 0.446 322 C N -0.642 118.640 119.300 -0.030 0.000 2.305 322 C HA 0.166 4.624 4.460 -0.003 0.000 0.361 322 C C 1.889 176.876 174.990 -0.006 0.000 1.312 322 C CA -0.837 58.170 59.018 -0.019 0.000 1.705 322 C CB -2.200 25.529 27.740 -0.018 0.000 1.882 322 C HN 0.762 nan 8.230 nan 0.000 0.587 323 C N 0.449 119.748 119.300 -0.003 0.000 5.885 323 C HA -0.284 4.175 4.460 -0.003 0.000 0.328 323 C C 2.413 177.417 174.990 0.023 0.000 2.433 323 C CA 1.454 60.479 59.018 0.011 0.000 2.197 323 C CB -1.829 25.913 27.740 0.004 0.000 3.236 323 C HN 0.706 nan 8.230 nan 0.000 0.260 324 G N 0.336 109.143 108.800 0.013 0.000 2.913 324 G HA2 0.320 4.278 3.960 -0.003 0.000 0.145 324 G HA3 0.320 4.278 3.960 -0.003 0.000 0.145 324 G C 0.747 175.654 174.900 0.011 0.000 1.801 324 G CA 1.043 46.150 45.100 0.011 0.000 1.033 324 G HN 0.783 nan 8.290 nan 0.000 0.495 325 K N -1.079 119.323 120.400 0.003 0.000 3.590 325 K HA 0.202 4.521 4.320 -0.003 0.000 0.170 325 K C 0.123 176.723 176.600 -0.001 0.000 1.138 325 K CA -0.257 56.032 56.287 0.002 0.000 1.560 325 K CB 0.001 32.499 32.500 -0.004 0.000 2.149 325 K HN 0.247 nan 8.250 nan 0.000 0.487 326 N N 1.515 120.212 118.700 -0.005 0.000 2.753 326 N HA -0.086 4.653 4.740 -0.003 0.000 0.252 326 N C -2.156 173.347 175.510 -0.011 0.000 1.071 326 N CA 0.326 53.370 53.050 -0.009 0.000 0.690 326 N CB -0.514 37.967 38.487 -0.011 0.000 0.906 326 N HN 0.334 nan 8.380 nan 0.000 0.552 327 P HA -0.159 nan 4.420 nan 0.000 0.220 327 P C 1.435 178.724 177.300 -0.018 0.000 1.148 327 P CA 0.452 63.544 63.100 -0.013 0.000 0.803 327 P CB 0.375 32.070 31.700 -0.008 0.000 0.782 328 L N -1.678 119.536 121.223 -0.015 0.000 6.012 328 L HA -0.351 3.987 4.340 -0.003 0.000 0.053 328 L C 1.894 178.754 176.870 -0.017 0.000 1.922 328 L CA 2.332 57.163 54.840 -0.015 0.000 1.822 328 L CB -2.656 39.392 42.059 -0.017 0.000 2.570 328 L HN 0.418 nan 8.230 nan 0.000 0.949 329 G N 0.019 108.808 108.800 -0.018 0.000 2.660 329 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.338 329 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.338 329 G C 0.331 175.222 174.900 -0.014 0.000 1.336 329 G CA 0.997 46.087 45.100 -0.018 0.000 0.990 329 G HN 0.824 nan 8.290 nan 0.000 0.537 330 D N 1.264 121.656 120.400 -0.014 0.000 2.908 330 D HA 0.388 5.026 4.640 -0.003 0.000 0.361 330 D C 0.270 176.564 176.300 -0.010 0.000 1.416 330 D CA 0.309 54.303 54.000 -0.010 0.000 0.796 330 D CB -0.255 40.541 40.800 -0.007 0.000 1.185 330 D HN 0.388 nan 8.370 nan 0.000 0.451 331 D N 0.645 121.038 120.400 -0.012 0.000 4.376 331 D HA -0.243 4.395 4.640 -0.003 0.000 0.298 331 D C 1.245 177.539 176.300 -0.011 0.000 2.392 331 D CA 0.690 54.683 54.000 -0.011 0.000 1.034 331 D CB 0.406 41.203 40.800 -0.005 0.000 1.103 331 D HN 0.091 nan 8.370 nan 0.000 1.270 332 E N 0.425 120.621 120.200 -0.006 0.000 2.418 332 E HA 0.021 4.369 4.350 -0.003 0.000 0.197 332 E C 1.433 178.034 176.600 0.003 0.000 1.026 332 E CA 1.474 57.873 56.400 -0.002 0.000 0.862 332 E CB -0.219 29.485 29.700 0.006 0.000 0.799 332 E HN 0.573 nan 8.360 nan 0.000 0.518 333 A N -0.824 121.997 122.820 0.002 0.000 1.475 333 A HA -0.292 4.026 4.320 -0.003 0.000 0.222 333 A C 1.784 179.372 177.584 0.005 0.000 0.487 333 A CA 1.690 53.728 52.037 0.003 0.000 1.107 333 A CB -1.906 17.096 19.000 0.003 0.000 1.460 333 A HN 0.394 nan 8.150 nan 0.000 0.719 334 S N -0.056 115.649 115.700 0.009 0.000 2.646 334 S HA 0.473 4.942 4.470 -0.003 0.000 0.192 334 S C 1.037 175.645 174.600 0.013 0.000 1.218 334 S CA 0.510 58.717 58.200 0.011 0.000 1.545 334 S CB -0.458 62.751 63.200 0.015 0.000 0.737 334 S HN 1.611 nan 8.310 nan 0.000 0.467 335 T N 0.517 115.082 114.554 0.019 0.000 2.856 335 T HA 0.396 4.745 4.350 -0.003 0.000 0.306 335 T C 0.777 175.492 174.700 0.025 0.000 1.062 335 T CA 0.305 62.418 62.100 0.022 0.000 1.083 335 T CB 0.808 69.693 68.868 0.029 0.000 0.984 335 T HN 0.700 nan 8.240 nan 0.000 0.542 336 T N -1.624 112.946 114.554 0.026 0.000 3.449 336 T HA 0.314 4.662 4.350 -0.003 0.000 0.268 336 T C 1.254 175.989 174.700 0.057 0.000 0.996 336 T CA 0.411 62.531 62.100 0.034 0.000 1.125 336 T CB -1.065 67.815 68.868 0.019 0.000 1.172 336 T HN 1.875 nan 8.240 nan 0.000 0.430 337 V N 1.828 121.756 119.914 0.023 0.000 2.579 337 V HA -0.031 4.088 4.120 -0.003 0.000 0.137 337 V C -0.240 175.813 176.094 -0.068 0.000 2.654 337 V CA 0.895 63.185 62.300 -0.016 0.000 2.176 337 V CB -1.197 30.620 31.823 -0.009 0.000 1.073 337 V HN 1.249 nan 8.190 nan 0.000 0.478 338 S N 0.381 115.915 115.700 -0.277 0.000 3.319 338 S HA 0.388 4.856 4.470 -0.003 0.000 0.310 338 S C 0.328 174.648 174.600 -0.467 0.000 1.223 338 S CA -0.081 57.583 58.200 -0.894 0.000 1.189 338 S CB 0.785 63.347 63.200 -1.065 0.000 1.514 338 S HN 1.144 nan 8.310 nan 0.000 0.554 339 K N 0.599 120.739 120.400 -0.434 0.000 2.062 339 K HA 0.137 4.455 4.320 -0.003 0.000 0.205 339 K C 1.646 178.166 176.600 -0.134 0.000 1.051 339 K CA 2.092 58.264 56.287 -0.191 0.000 0.941 339 K CB -0.136 32.287 32.500 -0.129 0.000 0.719 339 K HN 0.518 nan 8.250 nan 0.000 0.440 340 T N -1.379 113.092 114.554 -0.138 0.000 3.602 340 T HA -0.003 4.345 4.350 -0.003 0.000 0.287 340 T C 0.853 175.503 174.700 -0.084 0.000 0.967 340 T CA 0.393 62.441 62.100 -0.087 0.000 1.111 340 T CB -0.327 68.506 68.868 -0.058 0.000 1.156 340 T HN 0.349 nan 8.240 nan 0.000 0.470 341 E N 0.913 121.058 120.200 -0.092 0.000 2.094 341 E HA -0.225 4.123 4.350 -0.003 0.000 0.232 341 E C 1.408 177.971 176.600 -0.061 0.000 1.055 341 E CA 2.364 58.722 56.400 -0.069 0.000 0.923 341 E CB -0.914 28.743 29.700 -0.072 0.000 0.815 341 E HN 0.382 nan 8.360 nan 0.000 0.502 342 T N -1.025 113.484 114.554 -0.075 0.000 3.215 342 T HA 0.177 4.525 4.350 -0.003 0.000 0.271 342 T C 1.122 175.791 174.700 -0.053 0.000 1.012 342 T CA 0.387 62.458 62.100 -0.049 0.000 0.899 342 T CB -0.211 68.640 68.868 -0.028 0.000 1.089 342 T HN 0.242 nan 8.240 nan 0.000 0.552 343 S N 1.641 117.296 115.700 -0.075 0.000 2.507 343 S HA -0.051 4.417 4.470 -0.003 0.000 0.235 343 S C 1.146 175.726 174.600 -0.033 0.000 0.988 343 S CA 0.044 58.205 58.200 -0.065 0.000 0.944 343 S CB -0.451 62.698 63.200 -0.084 0.000 0.762 343 S HN 0.846 nan 8.310 nan 0.000 0.526 344 Q N 2.275 122.059 119.800 -0.027 0.000 2.339 344 Q HA 0.071 4.410 4.340 -0.003 0.000 0.308 344 Q C 0.184 176.180 176.000 -0.007 0.000 1.097 344 Q CA -0.056 55.737 55.803 -0.015 0.000 1.007 344 Q CB -0.207 28.523 28.738 -0.014 0.000 1.051 344 Q HN 0.310 nan 8.270 nan 0.000 0.381 345 V N 0.302 120.214 119.914 -0.003 0.000 2.583 345 V HA 0.641 4.759 4.120 -0.003 0.000 0.287 345 V C 0.221 176.318 176.094 0.004 0.000 1.051 345 V CA 0.112 62.415 62.300 0.004 0.000 1.010 345 V CB 0.997 32.825 31.823 0.008 0.000 0.988 345 V HN 0.854 nan 8.190 nan 0.000 0.478 346 A N 3.899 126.723 122.820 0.007 0.000 3.365 346 A HA 0.659 4.978 4.320 -0.003 0.000 0.258 346 A C -1.084 176.505 177.584 0.008 0.000 0.964 346 A CA -0.563 51.477 52.037 0.006 0.000 0.988 346 A CB -0.556 18.447 19.000 0.004 0.000 1.193 346 A HN 0.881 nan 8.150 nan 0.000 0.508 347 P HA 0.452 nan 4.420 nan 0.000 0.203 347 P C 0.734 178.039 177.300 0.007 0.000 1.211 347 P CA 1.299 64.405 63.100 0.010 0.000 0.913 347 P CB 0.308 32.016 31.700 0.013 0.000 0.745 348 A N 0.000 122.824 122.820 0.006 0.000 2.254 348 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 348 A CA 0.000 52.040 52.037 0.005 0.000 0.836 348 A CB 0.000 19.002 19.000 0.004 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486