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 3p2d_1_A DATA FIRST_RESID 6 DATA SEQUENCE GTRVFKKSSP NCKLTVYLGK RDFVDHLDKV DPVDGVVLVD PDYLKDRKVF DATA SEQUENCE VTLTCAFRYG REDLDVLGLS FRKDLFIANY QAFPPTPNPP RPPTRLQERL DATA SEQUENCE LRKLGQHAHP FFFTIPQNLP CSVTLQPGPE DTGKACGVDF EIRAFCAKSL DATA SEQUENCE EEKSHKRNSV RLVIRKVQFA PEKPGPQPSA ETTRHFLMSD RSLHLEASLD DATA SEQUENCE KELYYHGEPL NVNVHVTNNS TKTVKKIKVS VRQYADICLF STAQYKCPVA DATA SEQUENCE QVEQDDQVSP SSTFCKVYTI TPLLSNNREK RGLALDGKLK HEDTNLASST DATA SEQUENCE IVKEGANKEV LGILVSYRVK VKLVVSRGGD VSVELPFVLM HPKPHXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD IVFEDFAR 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 174.876 174.900 -0.041 0.000 0.946 6 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 7 T N 1.289 115.815 114.554 -0.045 0.000 2.910 7 T HA 0.621 4.970 4.350 -0.002 0.000 0.293 7 T C -0.081 174.583 174.700 -0.060 0.000 1.015 7 T CA 0.123 62.197 62.100 -0.044 0.000 1.094 7 T CB 1.410 70.259 68.868 -0.032 0.000 0.968 7 T HN 0.470 nan 8.240 nan 0.000 0.521 8 R N 1.402 121.848 120.500 -0.090 0.000 2.599 8 R HA 0.720 5.059 4.340 -0.002 0.000 0.295 8 R C -1.723 174.400 176.300 -0.295 0.000 0.963 8 R CA -0.538 55.452 56.100 -0.183 0.000 0.883 8 R CB 1.281 31.443 30.300 -0.230 0.000 1.171 8 R HN 0.428 nan 8.270 nan 0.000 0.450 9 V N 4.740 124.486 119.914 -0.281 0.000 2.841 9 V HA 0.501 4.620 4.120 -0.002 0.000 0.310 9 V C -1.228 174.711 176.094 -0.258 0.000 1.090 9 V CA -0.683 61.513 62.300 -0.174 0.000 0.930 9 V CB 2.167 34.138 31.823 0.247 0.000 1.014 9 V HN 0.617 nan 8.190 nan 0.000 0.425 10 F N 4.225 124.279 119.950 0.173 0.000 2.427 10 F HA 0.624 5.149 4.527 -0.003 0.000 0.346 10 F C 0.343 176.156 175.800 0.022 0.000 1.120 10 F CA -0.612 57.485 58.000 0.162 0.000 1.033 10 F CB 1.623 40.810 39.000 0.312 0.000 1.126 10 F HN 0.373 nan 8.300 nan 0.000 0.462 11 K N 2.813 123.255 120.400 0.071 0.000 2.378 11 K HA 0.684 5.003 4.320 -0.002 0.000 0.252 11 K C -1.583 174.949 176.600 -0.113 0.000 0.931 11 K CA -1.083 55.020 56.287 -0.306 0.000 0.794 11 K CB 2.933 34.986 32.500 -0.746 0.000 1.181 11 K HN 0.621 nan 8.250 nan 0.000 0.425 12 K N 1.340 121.623 120.400 -0.195 0.000 2.422 12 K HA 0.325 4.644 4.320 -0.002 0.000 0.251 12 K C -1.420 175.087 176.600 -0.154 0.000 0.933 12 K CA -0.545 55.666 56.287 -0.128 0.000 0.798 12 K CB 2.069 34.484 32.500 -0.140 0.000 1.238 12 K HN 0.889 nan 8.250 nan 0.000 0.428 13 S N 1.262 116.903 115.700 -0.098 0.000 2.526 13 S HA 0.402 4.871 4.470 -0.002 0.000 0.293 13 S C -0.454 174.117 174.600 -0.048 0.000 1.092 13 S CA -0.764 57.390 58.200 -0.077 0.000 0.980 13 S CB 1.296 64.457 63.200 -0.065 0.000 1.048 13 S HN 0.749 nan 8.310 nan 0.000 0.483 14 S N 2.148 117.823 115.700 -0.042 0.000 2.542 14 S HA 0.108 4.576 4.470 -0.002 0.000 0.287 14 S C -1.413 173.170 174.600 -0.028 0.000 1.315 14 S CA -0.323 57.858 58.200 -0.031 0.000 1.037 14 S CB -0.638 62.541 63.200 -0.034 0.000 0.822 14 S HN 0.685 nan 8.310 nan 0.000 0.513 15 P HA -0.208 nan 4.420 nan 0.000 0.217 15 P C 0.857 178.147 177.300 -0.016 0.000 1.151 15 P CA 1.947 65.038 63.100 -0.015 0.000 0.849 15 P CB -0.457 31.236 31.700 -0.012 0.000 0.787 16 N N -1.175 117.510 118.700 -0.025 0.000 2.521 16 N HA -0.069 4.670 4.740 -0.002 0.000 0.188 16 N C 0.639 176.125 175.510 -0.039 0.000 1.146 16 N CA 0.437 53.469 53.050 -0.029 0.000 0.893 16 N CB -1.340 37.125 38.487 -0.038 0.000 0.975 16 N HN 0.138 nan 8.380 nan 0.000 0.451 17 C N -1.588 117.688 119.300 -0.040 0.000 5.421 17 C HA -0.231 4.228 4.460 -0.002 0.000 0.284 17 C C 1.868 176.825 174.990 -0.056 0.000 1.996 17 C CA 0.884 59.881 59.018 -0.034 0.000 1.808 17 C CB -2.046 25.686 27.740 -0.012 0.000 2.619 17 C HN 0.607 nan 8.230 nan 0.000 0.505 18 K N -0.551 119.783 120.400 -0.110 0.000 2.002 18 K HA -0.025 4.293 4.320 -0.002 0.000 0.209 18 K C 0.688 177.191 176.600 -0.162 0.000 1.048 18 K CA 1.129 57.297 56.287 -0.199 0.000 0.930 18 K CB -0.052 32.193 32.500 -0.426 0.000 0.714 18 K HN 0.358 nan 8.250 nan 0.000 0.438 19 L N 1.096 122.240 121.223 -0.132 0.000 2.307 19 L HA 0.239 4.578 4.340 -0.002 0.000 0.282 19 L C -0.615 176.242 176.870 -0.020 0.000 1.051 19 L CA 0.438 55.239 54.840 -0.066 0.000 0.804 19 L CB 1.610 43.634 42.059 -0.057 0.000 1.197 19 L HN 0.005 nan 8.230 nan 0.000 0.431 20 T N 3.195 117.770 114.554 0.036 0.000 2.909 20 T HA 0.693 5.041 4.350 -0.002 0.000 0.299 20 T C -1.020 173.718 174.700 0.062 0.000 1.073 20 T CA -0.468 61.632 62.100 0.001 0.000 0.999 20 T CB 2.009 70.878 68.868 0.002 0.000 1.098 20 T HN 0.268 nan 8.240 nan 0.000 0.477 21 V N 2.422 122.289 119.914 -0.078 0.000 2.628 21 V HA 0.605 4.724 4.120 -0.002 0.000 0.306 21 V C -1.453 174.567 176.094 -0.123 0.000 1.045 21 V CA -0.844 61.503 62.300 0.078 0.000 0.905 21 V CB 1.511 33.393 31.823 0.099 0.000 0.997 21 V HN 0.820 nan 8.190 nan 0.000 0.436 22 Y N 4.001 124.379 120.300 0.131 0.000 2.485 22 Y HA 0.836 5.385 4.550 -0.003 0.000 0.345 22 Y C -0.178 175.833 175.900 0.184 0.000 0.998 22 Y CA -0.907 57.240 58.100 0.077 0.000 1.059 22 Y CB 1.944 40.382 38.460 -0.038 0.000 1.234 22 Y HN 0.391 nan 8.280 nan 0.000 0.461 23 L N 0.149 121.600 121.223 0.379 0.000 2.556 23 L HA 0.418 4.756 4.340 -0.002 0.000 0.257 23 L C 0.725 177.843 176.870 0.414 0.000 0.955 23 L CA -0.532 54.553 54.840 0.408 0.000 0.850 23 L CB 2.651 45.029 42.059 0.532 0.000 1.398 23 L HN 0.858 nan 8.230 nan 0.000 0.412 24 G N 1.175 110.159 108.800 0.306 0.000 2.494 24 G HA2 0.054 4.012 3.960 -0.002 0.000 0.216 24 G HA3 0.054 4.012 3.960 -0.002 0.000 0.216 24 G C 0.286 175.356 174.900 0.282 0.000 1.140 24 G CA 0.380 45.608 45.100 0.213 0.000 0.801 24 G HN 0.424 nan 8.290 nan 0.000 0.536 25 K N -0.277 120.251 120.400 0.213 0.000 2.378 25 K HA 0.454 4.773 4.320 -0.002 0.000 0.252 25 K C 0.310 176.837 176.600 -0.123 0.000 0.931 25 K CA -0.798 55.449 56.287 -0.068 0.000 0.794 25 K CB 2.643 34.770 32.500 -0.621 0.000 1.181 25 K HN -0.115 nan 8.250 nan 0.000 0.425 26 R N 0.490 120.796 120.500 -0.322 0.000 2.080 26 R HA 0.017 4.356 4.340 -0.002 0.000 0.222 26 R C -0.204 175.969 176.300 -0.210 0.000 1.107 26 R CA 0.975 56.840 56.100 -0.392 0.000 0.980 26 R CB 0.294 30.109 30.300 -0.808 0.000 0.879 26 R HN 0.586 nan 8.270 nan 0.000 0.439 27 D N -0.437 119.766 120.400 -0.328 0.000 2.192 27 D HA 0.232 4.870 4.640 -0.002 0.000 0.246 27 D C -0.944 175.107 176.300 -0.414 0.000 1.042 27 D CA -0.162 53.695 54.000 -0.238 0.000 0.847 27 D CB 1.428 42.117 40.800 -0.184 0.000 1.186 27 D HN -0.143 nan 8.370 nan 0.000 0.461 28 F N 0.679 120.577 119.950 -0.087 0.000 2.467 28 F HA 0.291 4.817 4.527 -0.002 0.000 0.336 28 F C 0.388 176.110 175.800 -0.130 0.000 1.123 28 F CA -0.974 56.984 58.000 -0.070 0.000 0.964 28 F CB 1.617 40.576 39.000 -0.068 0.000 1.136 28 F HN -0.062 nan 8.300 nan 0.000 0.447 29 V N 2.867 122.788 119.914 0.011 0.000 2.546 29 V HA 0.130 4.249 4.120 -0.002 0.000 0.284 29 V C -0.146 175.811 176.094 -0.228 0.000 1.050 29 V CA -0.544 61.665 62.300 -0.151 0.000 0.981 29 V CB 1.423 33.082 31.823 -0.274 0.000 0.990 29 V HN 0.645 nan 8.190 nan 0.000 0.474 30 D N 2.824 123.124 120.400 -0.166 0.000 2.232 30 D HA 0.211 4.850 4.640 -0.002 0.000 0.242 30 D C 0.114 176.370 176.300 -0.073 0.000 1.093 30 D CA -0.354 53.599 54.000 -0.077 0.000 0.845 30 D CB 0.840 41.641 40.800 0.002 0.000 1.124 30 D HN 0.634 nan 8.370 nan 0.000 0.467 31 H N 4.462 123.654 119.070 0.202 0.000 2.505 31 H HA 0.114 4.668 4.556 -0.003 0.000 0.286 31 H C 1.308 176.766 175.328 0.217 0.000 1.072 31 H CA -0.014 56.209 56.048 0.292 0.000 1.141 31 H CB 0.876 30.761 29.762 0.205 0.000 1.550 31 H HN 0.453 nan 8.280 nan 0.000 0.547 32 L N -0.535 120.820 121.223 0.220 0.000 3.530 32 L HA -0.411 3.928 4.340 -0.002 0.000 0.357 32 L C 1.724 178.681 176.870 0.144 0.000 2.051 32 L CA 2.228 57.154 54.840 0.144 0.000 2.804 32 L CB -1.221 40.904 42.059 0.109 0.000 1.640 32 L HN 0.281 nan 8.230 nan 0.000 0.757 33 D N 0.607 121.113 120.400 0.177 0.000 2.218 33 D HA -0.126 4.512 4.640 -0.002 0.000 0.204 33 D C 1.073 177.450 176.300 0.129 0.000 0.976 33 D CA 1.906 55.986 54.000 0.134 0.000 0.853 33 D CB 0.328 41.200 40.800 0.121 0.000 0.939 33 D HN 0.550 nan 8.370 nan 0.000 0.481 34 K N -1.915 118.592 120.400 0.179 0.000 3.576 34 K HA 0.203 4.521 4.320 -0.002 0.000 0.461 34 K C -1.597 175.143 176.600 0.233 0.000 0.855 34 K CA -0.582 55.806 56.287 0.168 0.000 0.746 34 K CB 1.037 33.616 32.500 0.133 0.000 1.444 34 K HN -0.187 nan 8.250 nan 0.000 0.568 35 V N 1.443 121.498 119.914 0.236 0.000 2.852 35 V HA 0.211 4.329 4.120 -0.002 0.000 0.300 35 V C -1.537 174.704 176.094 0.245 0.000 1.205 35 V CA -0.796 61.635 62.300 0.218 0.000 0.940 35 V CB 1.901 33.779 31.823 0.092 0.000 1.047 35 V HN 0.754 nan 8.190 nan 0.000 0.429 36 D N 5.389 125.974 120.400 0.308 0.000 2.563 36 D HA 0.177 4.816 4.640 -0.002 0.000 0.229 36 D C -2.451 174.046 176.300 0.329 0.000 1.159 36 D CA 0.264 54.466 54.000 0.336 0.000 0.869 36 D CB 0.421 41.450 40.800 0.382 0.000 1.203 36 D HN 0.289 nan 8.370 nan 0.000 0.478 37 P HA 0.216 nan 4.420 nan 0.000 0.287 37 P C -0.858 176.632 177.300 0.316 0.000 1.270 37 P CA -0.689 62.542 63.100 0.219 0.000 0.844 37 P CB 1.000 32.776 31.700 0.126 0.000 1.068 38 V N 3.159 123.183 119.914 0.183 0.000 2.339 38 V HA 0.182 4.300 4.120 -0.002 0.000 0.261 38 V C -0.371 175.889 176.094 0.278 0.000 1.058 38 V CA 0.184 62.629 62.300 0.242 0.000 0.897 38 V CB -0.027 31.886 31.823 0.151 0.000 1.052 38 V HN 0.473 nan 8.190 nan 0.000 0.480 39 D N 4.805 125.311 120.400 0.178 0.000 2.446 39 D HA 0.564 5.202 4.640 -0.002 0.000 0.251 39 D C 0.356 176.515 176.300 -0.236 0.000 1.137 39 D CA 0.108 54.087 54.000 -0.035 0.000 0.890 39 D CB 2.149 42.950 40.800 0.001 0.000 1.071 39 D HN 0.609 nan 8.370 nan 0.000 0.528 40 G N -0.087 108.173 108.800 -0.899 0.000 3.140 40 G HA2 0.735 4.693 3.960 -0.002 0.000 0.271 40 G HA3 0.735 4.693 3.960 -0.002 0.000 0.271 40 G C -0.939 173.546 174.900 -0.692 0.000 1.370 40 G CA -0.569 44.006 45.100 -0.876 0.000 1.014 40 G HN 0.240 nan 8.290 nan 0.000 0.541 41 V N -1.330 118.532 119.914 -0.088 0.000 3.188 41 V HA 0.783 4.901 4.120 -0.002 0.000 0.305 41 V C -0.988 175.364 176.094 0.430 0.000 1.232 41 V CA -0.745 61.663 62.300 0.180 0.000 1.043 41 V CB 1.854 33.716 31.823 0.065 0.000 1.068 41 V HN 0.905 nan 8.190 nan 0.000 0.439 42 V N 2.919 123.063 119.914 0.384 0.000 2.971 42 V HA 0.803 4.921 4.120 -0.002 0.000 0.309 42 V C -2.098 174.160 176.094 0.273 0.000 1.130 42 V CA -0.591 61.926 62.300 0.361 0.000 0.964 42 V CB 2.047 34.058 31.823 0.314 0.000 1.029 42 V HN 0.815 nan 8.190 nan 0.000 0.427 43 L N 6.343 127.709 121.223 0.239 0.000 2.427 43 L HA 0.698 5.037 4.340 -0.002 0.000 0.264 43 L C -1.157 175.762 176.870 0.082 0.000 0.989 43 L CA -0.169 54.778 54.840 0.178 0.000 0.865 43 L CB 1.614 43.805 42.059 0.220 0.000 1.209 43 L HN 0.607 nan 8.230 nan 0.000 0.430 44 V N 5.194 125.122 119.914 0.024 0.000 2.304 44 V HA 0.403 4.521 4.120 -0.002 0.000 0.278 44 V C 0.171 176.166 176.094 -0.165 0.000 1.018 44 V CA -0.238 62.014 62.300 -0.080 0.000 0.814 44 V CB 0.965 32.736 31.823 -0.087 0.000 1.021 44 V HN 0.904 nan 8.190 nan 0.000 0.440 45 D N 6.861 127.159 120.400 -0.171 0.000 2.087 45 D HA 0.077 4.715 4.640 -0.002 0.000 0.210 45 D C -1.694 174.481 176.300 -0.208 0.000 0.973 45 D CA 0.807 54.627 54.000 -0.300 0.000 0.882 45 D CB -1.375 39.356 40.800 -0.115 0.000 1.019 45 D HN 0.543 nan 8.370 nan 0.000 0.450 46 P HA 0.060 nan 4.420 nan 0.000 0.280 46 P C -0.465 176.869 177.300 0.056 0.000 1.278 46 P CA -0.113 63.048 63.100 0.101 0.000 0.787 46 P CB 0.212 32.048 31.700 0.225 0.000 1.163 47 D N 0.277 120.564 120.400 -0.187 0.000 2.348 47 D HA 0.089 4.728 4.640 -0.002 0.000 0.259 47 D C -0.944 175.086 176.300 -0.450 0.000 1.296 47 D CA 0.520 54.389 54.000 -0.219 0.000 0.931 47 D CB -0.700 40.000 40.800 -0.167 0.000 1.067 47 D HN 0.192 nan 8.370 nan 0.000 0.503 48 Y N 2.764 123.022 120.300 -0.069 0.000 2.349 48 Y HA 0.193 4.741 4.550 -0.003 0.000 0.324 48 Y C 0.686 176.569 175.900 -0.029 0.000 1.005 48 Y CA -0.680 57.397 58.100 -0.038 0.000 1.240 48 Y CB 1.566 40.003 38.460 -0.038 0.000 1.117 48 Y HN 0.267 nan 8.280 nan 0.000 0.463 49 L N 4.153 125.437 121.223 0.103 0.000 2.910 49 L HA 0.222 4.561 4.340 -0.002 0.000 0.252 49 L C 1.177 178.050 176.870 0.004 0.000 1.195 49 L CA 0.664 55.513 54.840 0.015 0.000 1.003 49 L CB -0.290 41.792 42.059 0.040 0.000 1.328 49 L HN 0.972 nan 8.230 nan 0.000 0.540 50 K N -0.192 120.236 120.400 0.046 0.000 9.641 50 K HA -0.326 3.993 4.320 -0.002 0.000 0.509 50 K C 0.795 177.444 176.600 0.082 0.000 0.371 50 K CA 2.336 58.672 56.287 0.082 0.000 1.955 50 K CB -1.400 31.123 32.500 0.038 0.000 0.718 50 K HN 0.290 nan 8.250 nan 0.000 1.078 51 D N 0.949 121.377 120.400 0.047 0.000 2.218 51 D HA -0.112 4.527 4.640 -0.002 0.000 0.204 51 D C 0.943 177.275 176.300 0.054 0.000 0.976 51 D CA 1.542 55.566 54.000 0.041 0.000 0.853 51 D CB -0.234 40.583 40.800 0.028 0.000 0.939 51 D HN 0.506 nan 8.370 nan 0.000 0.481 52 R N 0.949 121.491 120.500 0.070 0.000 2.338 52 R HA 0.314 4.653 4.340 -0.002 0.000 0.317 52 R C -0.228 176.117 176.300 0.076 0.000 0.968 52 R CA -0.717 55.435 56.100 0.087 0.000 0.849 52 R CB 1.583 31.947 30.300 0.107 0.000 1.128 52 R HN -0.245 nan 8.270 nan 0.000 0.448 53 K N 2.734 123.149 120.400 0.025 0.000 2.126 53 K HA 0.242 4.561 4.320 -0.002 0.000 0.257 53 K C -0.953 175.499 176.600 -0.247 0.000 1.007 53 K CA -0.598 55.600 56.287 -0.150 0.000 0.928 53 K CB 1.308 33.586 32.500 -0.369 0.000 1.013 53 K HN 0.438 nan 8.250 nan 0.000 0.473 54 V N 3.971 123.656 119.914 -0.381 0.000 2.435 54 V HA 0.441 4.559 4.120 -0.002 0.000 0.290 54 V C -0.758 174.899 176.094 -0.728 0.000 1.030 54 V CA -0.594 61.472 62.300 -0.389 0.000 0.881 54 V CB 0.663 32.362 31.823 -0.206 0.000 0.983 54 V HN 0.605 nan 8.190 nan 0.000 0.445 55 F N 2.625 122.208 119.950 -0.612 0.000 2.579 55 F HA 0.797 5.323 4.527 -0.002 0.000 0.324 55 F C -0.115 175.245 175.800 -0.733 0.000 1.058 55 F CA -0.914 56.636 58.000 -0.749 0.000 0.944 55 F CB 2.293 40.727 39.000 -0.944 0.000 1.245 55 F HN 0.167 nan 8.300 nan 0.000 0.477 56 V N 0.866 120.483 119.914 -0.495 0.000 2.638 56 V HA 0.504 4.623 4.120 -0.002 0.000 0.306 56 V C -0.597 175.566 176.094 0.114 0.000 1.052 56 V CA -0.638 61.492 62.300 -0.283 0.000 0.885 56 V CB 2.004 33.566 31.823 -0.434 0.000 0.999 56 V HN 0.776 nan 8.190 nan 0.000 0.424 57 T N 5.061 119.742 114.554 0.212 0.000 2.807 57 T HA 0.663 5.012 4.350 -0.002 0.000 0.279 57 T C -1.051 173.589 174.700 -0.101 0.000 0.993 57 T CA -0.247 61.957 62.100 0.173 0.000 0.970 57 T CB 1.215 70.179 68.868 0.160 0.000 0.950 57 T HN 0.459 nan 8.240 nan 0.000 0.441 58 L N 4.326 125.286 121.223 -0.439 0.000 2.342 58 L HA 0.635 4.973 4.340 -0.002 0.000 0.276 58 L C -0.456 176.333 176.870 -0.136 0.000 0.997 58 L CA 0.075 54.582 54.840 -0.556 0.000 0.838 58 L CB 1.447 42.768 42.059 -1.229 0.000 1.224 58 L HN 0.579 nan 8.230 nan 0.000 0.416 59 T N 3.539 118.061 114.554 -0.053 0.000 2.856 59 T HA 0.483 4.832 4.350 -0.002 0.000 0.283 59 T C -1.196 173.484 174.700 -0.034 0.000 1.008 59 T CA -0.416 61.683 62.100 -0.002 0.000 0.997 59 T CB 1.320 70.155 68.868 -0.054 0.000 0.992 59 T HN 0.713 nan 8.240 nan 0.000 0.454 60 C N 3.212 122.482 119.300 -0.050 0.000 2.383 60 C HA 0.892 5.351 4.460 -0.002 0.000 0.330 60 C C -0.382 174.478 174.990 -0.217 0.000 1.168 60 C CA -0.225 58.575 59.018 -0.364 0.000 1.374 60 C CB -1.295 26.093 27.740 -0.587 0.000 2.014 60 C HN 1.089 nan 8.230 nan 0.000 0.439 61 A N 4.751 127.449 122.820 -0.203 0.000 2.498 61 A HA 0.821 5.140 4.320 -0.002 0.000 0.298 61 A C -1.404 176.197 177.584 0.029 0.000 1.075 61 A CA -0.467 51.533 52.037 -0.062 0.000 0.714 61 A CB 1.118 20.077 19.000 -0.068 0.000 1.299 61 A HN 1.142 nan 8.150 nan 0.000 0.407 62 F N 1.925 121.865 119.950 -0.018 0.000 2.410 62 F HA 0.663 5.188 4.527 -0.003 0.000 0.349 62 F C 0.570 176.428 175.800 0.096 0.000 1.117 62 F CA -0.403 57.633 58.000 0.060 0.000 1.104 62 F CB 0.986 40.072 39.000 0.144 0.000 1.122 62 F HN 0.651 nan 8.300 nan 0.000 0.483 63 R N 5.040 125.191 120.500 -0.583 0.000 2.740 63 R HA 0.600 4.938 4.340 -0.002 0.000 0.282 63 R C -2.185 173.761 176.300 -0.591 0.000 0.969 63 R CA -1.021 54.838 56.100 -0.401 0.000 0.918 63 R CB 1.868 32.019 30.300 -0.249 0.000 1.175 63 R HN 0.754 nan 8.270 nan 0.000 0.464 64 Y N 0.611 120.689 120.300 -0.370 0.000 2.361 64 Y HA 0.498 5.047 4.550 -0.002 0.000 0.328 64 Y C 0.320 176.157 175.900 -0.105 0.000 1.044 64 Y CA 0.226 58.182 58.100 -0.241 0.000 1.085 64 Y CB 2.092 40.495 38.460 -0.096 0.000 1.194 64 Y HN 0.945 nan 8.280 nan 0.000 0.438 65 G N 3.944 112.606 108.800 -0.230 0.000 3.211 65 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.202 65 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.202 65 G C -0.341 174.497 174.900 -0.105 0.000 1.035 65 G CA -0.135 44.938 45.100 -0.044 0.000 0.846 65 G HN 0.619 nan 8.290 nan 0.000 0.464 66 R N -0.189 120.235 120.500 -0.127 0.000 3.132 66 R HA 0.746 5.085 4.340 -0.002 0.000 0.257 66 R C -0.903 175.311 176.300 -0.143 0.000 1.203 66 R CA -0.448 55.584 56.100 -0.114 0.000 1.008 66 R CB 0.436 30.693 30.300 -0.072 0.000 1.378 66 R HN 0.218 nan 8.270 nan 0.000 0.448 67 E N 0.308 120.439 120.200 -0.115 0.000 2.469 67 E HA 0.317 4.665 4.350 -0.002 0.000 0.246 67 E C -1.138 175.409 176.600 -0.089 0.000 0.969 67 E CA -0.264 56.067 56.400 -0.115 0.000 0.881 67 E CB 0.644 30.282 29.700 -0.103 0.000 1.320 67 E HN 0.573 nan 8.360 nan 0.000 0.421 68 D N 0.743 121.098 120.400 -0.075 0.000 2.772 68 D HA -0.185 4.454 4.640 -0.002 0.000 0.233 68 D C -0.197 176.068 176.300 -0.058 0.000 1.143 68 D CA 0.278 54.246 54.000 -0.052 0.000 0.700 68 D CB -1.191 39.585 40.800 -0.040 0.000 1.076 68 D HN 0.374 nan 8.370 nan 0.000 0.430 69 L N -0.831 120.347 121.223 -0.075 0.000 4.044 69 L HA -0.241 4.098 4.340 -0.002 0.000 0.452 69 L C 0.656 177.489 176.870 -0.062 0.000 1.107 69 L CA 1.714 56.509 54.840 -0.075 0.000 0.957 69 L CB -2.517 39.500 42.059 -0.070 0.000 1.850 69 L HN 0.558 nan 8.230 nan 0.000 1.040 70 D N -0.859 119.505 120.400 -0.059 0.000 2.339 70 D HA 0.192 4.831 4.640 -0.002 0.000 0.256 70 D C 1.359 177.631 176.300 -0.046 0.000 1.214 70 D CA -0.258 53.713 54.000 -0.049 0.000 0.877 70 D CB 1.577 42.348 40.800 -0.048 0.000 1.111 70 D HN -0.017 nan 8.370 nan 0.000 0.478 71 V N 3.174 123.064 119.914 -0.039 0.000 2.313 71 V HA -0.246 3.873 4.120 -0.002 0.000 0.253 71 V C 1.639 177.716 176.094 -0.028 0.000 1.070 71 V CA 1.143 63.423 62.300 -0.034 0.000 1.057 71 V CB -0.621 31.189 31.823 -0.022 0.000 0.653 71 V HN 0.662 nan 8.190 nan 0.000 0.450 72 L N 1.084 122.291 121.223 -0.026 0.000 2.433 72 L HA 0.467 4.805 4.340 -0.002 0.000 0.284 72 L C 1.046 177.907 176.870 -0.015 0.000 1.120 72 L CA 1.166 55.995 54.840 -0.019 0.000 0.879 72 L CB -0.265 41.782 42.059 -0.021 0.000 1.232 72 L HN 0.527 nan 8.230 nan 0.000 0.454 73 G N 4.387 113.186 108.800 -0.002 0.000 2.218 73 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.216 73 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.216 73 G C 0.016 174.929 174.900 0.021 0.000 0.994 73 G CA -0.113 44.994 45.100 0.012 0.000 0.637 73 G HN 0.488 nan 8.290 nan 0.000 0.505 74 L N 3.189 124.411 121.223 -0.002 0.000 2.704 74 L HA 0.538 4.877 4.340 -0.002 0.000 0.279 74 L C 1.629 178.506 176.870 0.011 0.000 1.147 74 L CA 1.181 56.015 54.840 -0.010 0.000 0.994 74 L CB 0.140 42.172 42.059 -0.046 0.000 1.332 74 L HN 0.143 nan 8.230 nan 0.000 0.471 75 S N 4.277 120.022 115.700 0.075 0.000 2.406 75 S HA 0.042 4.511 4.470 -0.002 0.000 0.228 75 S C 0.218 174.736 174.600 -0.136 0.000 1.020 75 S CA 0.678 58.920 58.200 0.070 0.000 0.965 75 S CB -0.115 63.248 63.200 0.272 0.000 0.798 75 S HN 0.553 nan 8.310 nan 0.000 0.488 76 F N 0.365 120.069 119.950 -0.409 0.000 2.672 76 F HA 0.558 5.084 4.527 -0.002 0.000 0.311 76 F C -1.109 174.533 175.800 -0.263 0.000 1.113 76 F CA -1.002 56.669 58.000 -0.547 0.000 0.996 76 F CB 1.205 39.372 39.000 -1.387 0.000 1.286 76 F HN -0.170 nan 8.300 nan 0.000 0.441 77 R N 5.297 125.306 120.500 -0.818 0.000 2.548 77 R HA 0.443 4.782 4.340 -0.002 0.000 0.280 77 R C -2.246 173.720 176.300 -0.556 0.000 1.061 77 R CA -0.850 54.998 56.100 -0.420 0.000 0.915 77 R CB 1.967 32.115 30.300 -0.253 0.000 1.210 77 R HN 0.768 nan 8.270 nan 0.000 0.442 78 K N 3.371 123.706 120.400 -0.108 0.000 2.413 78 K HA 0.245 4.563 4.320 -0.002 0.000 0.257 78 K C -1.167 175.444 176.600 0.018 0.000 0.946 78 K CA -0.792 55.474 56.287 -0.035 0.000 0.823 78 K CB 1.279 33.899 32.500 0.201 0.000 1.109 78 K HN 0.570 nan 8.250 nan 0.000 0.427 79 D N 4.617 124.996 120.400 -0.036 0.000 2.390 79 D HA 0.068 4.706 4.640 -0.002 0.000 0.249 79 D C 0.868 177.178 176.300 0.016 0.000 1.144 79 D CA 0.122 54.108 54.000 -0.023 0.000 0.880 79 D CB 1.192 41.962 40.800 -0.050 0.000 1.182 79 D HN 0.510 nan 8.370 nan 0.000 0.451 80 L N 1.658 122.903 121.223 0.035 0.000 2.701 80 L HA 0.315 4.653 4.340 -0.002 0.000 0.238 80 L C 0.037 177.011 176.870 0.173 0.000 1.106 80 L CA -0.128 54.756 54.840 0.073 0.000 0.898 80 L CB 0.448 42.533 42.059 0.044 0.000 1.188 80 L HN 0.317 nan 8.230 nan 0.000 0.508 81 F N 1.664 121.580 119.950 -0.055 0.000 2.654 81 F HA 0.405 4.931 4.527 -0.002 0.000 0.315 81 F C -1.947 173.819 175.800 -0.056 0.000 1.042 81 F CA -1.537 56.442 58.000 -0.035 0.000 1.048 81 F CB 0.952 39.941 39.000 -0.018 0.000 1.287 81 F HN -0.101 nan 8.300 nan 0.000 0.501 82 I N 3.598 123.824 120.570 -0.574 0.000 2.619 82 I HA 1.000 5.168 4.170 -0.002 0.000 0.292 82 I C -1.483 174.216 176.117 -0.697 0.000 1.100 82 I CA -0.744 60.272 61.300 -0.474 0.000 1.043 82 I CB 1.845 39.714 38.000 -0.218 0.000 1.239 82 I HN 0.851 nan 8.210 nan 0.000 0.420 83 A N 4.408 126.985 122.820 -0.406 0.000 2.371 83 A HA 0.904 5.223 4.320 -0.002 0.000 0.311 83 A C -1.048 176.688 177.584 0.252 0.000 1.068 83 A CA -0.631 51.371 52.037 -0.057 0.000 0.744 83 A CB 0.782 19.915 19.000 0.223 0.000 1.239 83 A HN 0.896 nan 8.150 nan 0.000 0.435 84 N N -0.239 118.637 118.700 0.292 0.000 2.966 84 N HA 0.882 5.620 4.740 -0.002 0.000 0.314 84 N C -1.024 174.743 175.510 0.429 0.000 1.397 84 N CA -0.507 52.736 53.050 0.321 0.000 0.776 84 N CB 1.067 39.614 38.487 0.100 0.000 1.576 84 N HN 0.893 nan 8.380 nan 0.000 0.592 85 Y N -3.755 116.594 120.300 0.081 0.000 2.860 85 Y HA 0.210 4.759 4.550 -0.003 0.000 0.389 85 Y C -2.237 173.625 175.900 -0.063 0.000 1.143 85 Y CA -1.370 56.710 58.100 -0.034 0.000 1.330 85 Y CB 0.565 38.905 38.460 -0.199 0.000 1.481 85 Y HN 0.378 nan 8.280 nan 0.000 0.511 86 Q N 2.308 121.994 119.800 -0.190 0.000 2.377 86 Q HA 0.629 4.968 4.340 -0.002 0.000 0.249 86 Q C 0.647 176.479 176.000 -0.279 0.000 1.005 86 Q CA -0.014 55.542 55.803 -0.411 0.000 0.912 86 Q CB 1.899 30.432 28.738 -0.341 0.000 1.223 86 Q HN 0.861 nan 8.270 nan 0.000 0.459 87 A N 3.984 126.587 122.820 -0.363 0.000 1.828 87 A HA -0.111 4.207 4.320 -0.002 0.000 0.215 87 A C 0.308 177.826 177.584 -0.111 0.000 1.203 87 A CA 1.210 53.198 52.037 -0.083 0.000 0.614 87 A CB 0.059 19.034 19.000 -0.041 0.000 0.844 87 A HN 0.670 nan 8.150 nan 0.000 0.445 88 F N 0.131 119.808 119.950 -0.454 0.000 2.493 88 F HA 0.623 5.149 4.527 -0.002 0.000 0.329 88 F C -2.935 172.619 175.800 -0.410 0.000 1.126 88 F CA -3.067 54.620 58.000 -0.521 0.000 0.937 88 F CB 1.797 40.230 39.000 -0.946 0.000 1.146 88 F HN -0.061 nan 8.300 nan 0.000 0.442 89 P HA 0.191 nan 4.420 nan 0.000 0.272 89 P C -2.482 174.589 177.300 -0.381 0.000 1.240 89 P CA -0.753 61.785 63.100 -0.935 0.000 0.791 89 P CB 0.183 31.445 31.700 -0.731 0.000 0.978 90 P HA 0.133 nan 4.420 nan 0.000 0.288 90 P C -0.785 176.467 177.300 -0.080 0.000 1.291 90 P CA 0.345 63.413 63.100 -0.055 0.000 0.766 90 P CB 0.409 32.126 31.700 0.029 0.000 1.242 91 T N -0.861 113.674 114.554 -0.032 0.000 3.097 91 T HA 0.225 4.573 4.350 -0.002 0.000 0.332 91 T C -2.066 172.632 174.700 -0.003 0.000 1.269 91 T CA -0.668 61.413 62.100 -0.031 0.000 1.076 91 T CB 1.453 70.301 68.868 -0.034 0.000 1.209 91 T HN 0.218 nan 8.240 nan 0.000 0.474 92 P HA -0.166 nan 4.420 nan 0.000 0.218 92 P C 0.521 177.842 177.300 0.035 0.000 1.152 92 P CA 1.040 64.150 63.100 0.017 0.000 0.857 92 P CB -0.095 31.612 31.700 0.011 0.000 0.787 93 N N 0.690 119.407 118.700 0.028 0.000 2.294 93 N HA -0.051 4.688 4.740 -0.002 0.000 0.248 93 N C -1.735 173.835 175.510 0.100 0.000 1.242 93 N CA 0.112 53.189 53.050 0.045 0.000 0.848 93 N CB 0.302 38.788 38.487 -0.002 0.000 1.084 93 N HN 0.166 nan 8.380 nan 0.000 0.457 94 P HA 0.217 nan 4.420 nan 0.000 0.534 94 P C -2.601 174.804 177.300 0.174 0.000 1.021 94 P CA 0.202 63.409 63.100 0.177 0.000 2.502 94 P CB -0.630 31.194 31.700 0.207 0.000 1.144 95 P HA 0.262 nan 4.420 nan 0.000 0.235 95 P C 0.658 177.861 177.300 -0.162 0.000 1.765 95 P CA 0.157 63.247 63.100 -0.018 0.000 1.034 95 P CB -0.223 31.406 31.700 -0.117 0.000 1.984 96 R N 1.698 122.261 120.500 0.105 0.000 2.280 96 R HA 0.028 4.367 4.340 -0.002 0.000 0.207 96 R C -1.349 174.935 176.300 -0.028 0.000 1.043 96 R CA -0.066 56.147 56.100 0.188 0.000 1.006 96 R CB -1.270 29.175 30.300 0.243 0.000 0.885 96 R HN 0.207 nan 8.270 nan 0.000 0.467 97 P HA 0.037 nan 4.420 nan 0.000 0.254 97 P C -2.470 174.761 177.300 -0.116 0.000 1.186 97 P CA -0.655 62.394 63.100 -0.084 0.000 0.868 97 P CB 0.430 32.077 31.700 -0.089 0.000 0.856 98 P HA 0.005 nan 4.420 nan 0.000 0.265 98 P C 0.332 177.599 177.300 -0.055 0.000 1.222 98 P CA -0.003 63.068 63.100 -0.049 0.000 0.767 98 P CB -0.047 31.651 31.700 -0.004 0.000 0.801 99 T N 1.211 115.723 114.554 -0.070 0.000 2.856 99 T HA -0.176 4.173 4.350 -0.002 0.000 0.327 99 T C 1.476 176.158 174.700 -0.030 0.000 1.061 99 T CA -0.107 61.965 62.100 -0.047 0.000 1.131 99 T CB 0.538 69.386 68.868 -0.032 0.000 1.083 99 T HN 0.251 nan 8.240 nan 0.000 0.518 100 R N 1.437 121.923 120.500 -0.024 0.000 2.112 100 R HA -0.120 4.218 4.340 -0.002 0.000 0.242 100 R C 2.271 178.563 176.300 -0.013 0.000 1.137 100 R CA 2.213 58.302 56.100 -0.019 0.000 0.944 100 R CB -1.548 28.741 30.300 -0.018 0.000 0.857 100 R HN 0.736 nan 8.270 nan 0.000 0.435 101 L N 1.104 122.324 121.223 -0.005 0.000 1.997 101 L HA -0.237 4.102 4.340 -0.002 0.000 0.216 101 L C 2.257 179.130 176.870 0.005 0.000 1.074 101 L CA 2.343 57.187 54.840 0.007 0.000 0.763 101 L CB -1.119 40.953 42.059 0.021 0.000 0.890 101 L HN 0.483 nan 8.230 nan 0.000 0.434 102 Q N -0.893 118.905 119.800 -0.004 0.000 2.197 102 Q HA -0.257 4.082 4.340 -0.002 0.000 0.207 102 Q C 2.017 178.008 176.000 -0.014 0.000 0.984 102 Q CA 2.190 57.985 55.803 -0.013 0.000 0.869 102 Q CB -0.005 28.719 28.738 -0.023 0.000 0.906 102 Q HN 0.718 nan 8.270 nan 0.000 0.426 103 E N -0.350 119.841 120.200 -0.015 0.000 2.016 103 E HA -0.155 4.193 4.350 -0.002 0.000 0.190 103 E C 2.016 178.604 176.600 -0.021 0.000 0.985 103 E CA 0.939 57.328 56.400 -0.018 0.000 0.802 103 E CB -0.063 29.627 29.700 -0.018 0.000 0.762 103 E HN 0.334 nan 8.360 nan 0.000 0.448 104 R N 0.917 121.407 120.500 -0.017 0.000 2.103 104 R HA -0.159 4.179 4.340 -0.002 0.000 0.242 104 R C 2.458 178.747 176.300 -0.017 0.000 1.142 104 R CA 1.152 57.241 56.100 -0.018 0.000 0.960 104 R CB -0.789 29.503 30.300 -0.014 0.000 0.858 104 R HN 0.179 nan 8.270 nan 0.000 0.439 105 L N 0.962 122.179 121.223 -0.010 0.000 2.131 105 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 105 L C 2.490 179.325 176.870 -0.059 0.000 1.092 105 L CA 0.928 55.755 54.840 -0.022 0.000 0.759 105 L CB -0.277 41.771 42.059 -0.019 0.000 0.903 105 L HN 0.192 nan 8.230 nan 0.000 0.435 106 L N -0.863 120.329 121.223 -0.051 0.000 2.275 106 L HA -0.163 4.176 4.340 -0.002 0.000 0.215 106 L C 2.547 179.375 176.870 -0.069 0.000 1.119 106 L CA 1.061 55.862 54.840 -0.064 0.000 0.790 106 L CB -0.236 41.794 42.059 -0.048 0.000 0.919 106 L HN 0.261 nan 8.230 nan 0.000 0.443 107 R N -0.991 119.477 120.500 -0.054 0.000 2.206 107 R HA -0.012 4.327 4.340 -0.002 0.000 0.198 107 R C 1.948 178.220 176.300 -0.046 0.000 0.986 107 R CA -0.041 56.028 56.100 -0.052 0.000 1.029 107 R CB 0.284 30.559 30.300 -0.042 0.000 0.966 107 R HN 0.027 nan 8.270 nan 0.000 0.487 108 K N 0.619 120.995 120.400 -0.040 0.000 2.281 108 K HA -0.034 4.285 4.320 -0.002 0.000 0.203 108 K C 0.901 177.489 176.600 -0.021 0.000 1.046 108 K CA 1.053 57.323 56.287 -0.028 0.000 0.938 108 K CB -0.243 32.247 32.500 -0.017 0.000 0.737 108 K HN 0.157 nan 8.250 nan 0.000 0.458 109 L N -2.156 119.040 121.223 -0.045 0.000 2.211 109 L HA 0.496 4.835 4.340 -0.002 0.000 0.259 109 L C 1.136 177.975 176.870 -0.052 0.000 1.031 109 L CA -1.279 53.537 54.840 -0.040 0.000 0.877 109 L CB 0.304 42.305 42.059 -0.097 0.000 1.457 109 L HN -0.058 nan 8.230 nan 0.000 0.466 110 G N -0.407 108.383 108.800 -0.018 0.000 2.785 110 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.256 110 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.256 110 G C 0.480 175.228 174.900 -0.254 0.000 1.248 110 G CA 0.149 45.187 45.100 -0.104 0.000 0.914 110 G HN 0.853 nan 8.290 nan 0.000 0.580 111 Q N -1.639 117.870 119.800 -0.486 0.000 2.432 111 Q HA 0.001 4.340 4.340 -0.002 0.000 0.205 111 Q C 0.914 176.639 176.000 -0.459 0.000 0.945 111 Q CA 1.093 56.658 55.803 -0.397 0.000 0.924 111 Q CB -0.077 28.468 28.738 -0.322 0.000 1.016 111 Q HN 0.883 nan 8.270 nan 0.000 0.503 112 H N -0.431 118.513 119.070 -0.210 0.000 2.550 112 H HA 0.638 5.192 4.556 -0.003 0.000 0.304 112 H C -0.527 174.668 175.328 -0.222 0.000 1.086 112 H CA -0.320 55.589 56.048 -0.232 0.000 1.089 112 H CB 0.220 29.960 29.762 -0.036 0.000 1.528 112 H HN 0.224 nan 8.280 nan 0.000 0.539 113 A N 1.702 124.392 122.820 -0.217 0.000 2.260 113 A HA 0.438 4.757 4.320 -0.002 0.000 0.314 113 A C -1.037 176.381 177.584 -0.277 0.000 1.257 113 A CA -0.575 51.402 52.037 -0.100 0.000 0.871 113 A CB 0.241 19.189 19.000 -0.086 0.000 1.166 113 A HN 0.526 nan 8.150 nan 0.000 0.522 114 H N 2.509 121.646 119.070 0.112 0.000 2.622 114 H HA 0.614 5.169 4.556 -0.002 0.000 0.363 114 H C -2.390 173.034 175.328 0.159 0.000 1.151 114 H CA -1.582 54.549 56.048 0.138 0.000 1.184 114 H CB 1.580 31.450 29.762 0.181 0.000 1.643 114 H HN 0.478 nan 8.280 nan 0.000 0.531 115 P HA 0.237 nan 4.420 nan 0.000 0.289 115 P C -1.015 176.479 177.300 0.323 0.000 1.299 115 P CA -0.368 62.850 63.100 0.197 0.000 0.766 115 P CB 1.073 32.872 31.700 0.164 0.000 1.226 116 F N -1.041 119.005 119.950 0.160 0.000 2.660 116 F HA 0.626 5.151 4.527 -0.002 0.000 0.320 116 F C -2.411 173.319 175.800 -0.116 0.000 1.099 116 F CA -2.038 55.981 58.000 0.032 0.000 1.061 116 F CB -0.096 39.068 39.000 0.273 0.000 1.300 116 F HN 0.335 nan 8.300 nan 0.000 0.479 117 F N 1.911 121.662 119.950 -0.331 0.000 2.645 117 F HA 0.930 5.456 4.527 -0.002 0.000 0.310 117 F C -2.449 172.971 175.800 -0.634 0.000 1.102 117 F CA -1.935 55.890 58.000 -0.291 0.000 0.952 117 F CB 1.813 40.708 39.000 -0.174 0.000 1.326 117 F HN 0.395 nan 8.300 nan 0.000 0.456 118 F N 0.140 120.266 119.950 0.293 0.000 2.591 118 F HA 0.675 5.201 4.527 -0.003 0.000 0.309 118 F C -0.243 175.693 175.800 0.227 0.000 1.098 118 F CA -0.838 57.291 58.000 0.214 0.000 0.937 118 F CB 2.483 41.626 39.000 0.239 0.000 1.250 118 F HN 0.778 nan 8.300 nan 0.000 0.447 119 T N 2.729 117.540 114.554 0.428 0.000 2.879 119 T HA 0.775 5.123 4.350 -0.002 0.000 0.290 119 T C -0.980 173.851 174.700 0.218 0.000 0.993 119 T CA -0.404 61.857 62.100 0.268 0.000 0.975 119 T CB 0.525 69.531 68.868 0.230 0.000 0.981 119 T HN 0.446 nan 8.240 nan 0.000 0.439 120 I N 6.750 127.356 120.570 0.061 0.000 2.377 120 I HA 0.426 4.595 4.170 -0.002 0.000 0.293 120 I C -1.903 174.157 176.117 -0.096 0.000 0.987 120 I CA -2.578 58.628 61.300 -0.156 0.000 1.185 120 I CB 2.255 40.136 38.000 -0.199 0.000 1.341 120 I HN 0.523 nan 8.210 nan 0.000 0.455 121 P HA 0.075 nan 4.420 nan 0.000 0.275 121 P C 0.019 177.325 177.300 0.009 0.000 1.227 121 P CA -0.440 62.660 63.100 -0.001 0.000 0.781 121 P CB 0.815 32.548 31.700 0.055 0.000 0.906 122 Q N 3.649 123.477 119.800 0.046 0.000 2.061 122 Q HA -0.221 4.117 4.340 -0.002 0.000 0.204 122 Q C 1.260 177.294 176.000 0.058 0.000 0.984 122 Q CA 1.816 57.653 55.803 0.056 0.000 0.846 122 Q CB -1.374 27.409 28.738 0.075 0.000 0.902 122 Q HN 0.559 nan 8.270 nan 0.000 0.421 123 N N 1.309 120.045 118.700 0.060 0.000 2.184 123 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 123 N C 0.571 176.122 175.510 0.067 0.000 1.011 123 N CA 0.504 53.590 53.050 0.060 0.000 0.867 123 N CB -0.650 37.873 38.487 0.061 0.000 0.993 123 N HN 0.139 nan 8.380 nan 0.000 0.433 124 L N 2.723 123.990 121.223 0.073 0.000 2.529 124 L HA 0.063 4.402 4.340 -0.002 0.000 0.287 124 L C -1.557 175.398 176.870 0.143 0.000 1.241 124 L CA -0.856 54.046 54.840 0.103 0.000 0.857 124 L CB -0.349 41.779 42.059 0.116 0.000 1.113 124 L HN 0.155 nan 8.230 nan 0.000 0.504 125 P HA 0.044 nan 4.420 nan 0.000 0.274 125 P C -0.773 176.696 177.300 0.281 0.000 1.260 125 P CA -0.459 62.745 63.100 0.172 0.000 0.793 125 P CB 0.542 32.331 31.700 0.149 0.000 1.048 126 C N -0.489 118.942 119.300 0.218 0.000 2.399 126 C HA 0.330 4.789 4.460 -0.002 0.000 0.348 126 C C 0.826 175.973 174.990 0.262 0.000 1.183 126 C CA -0.074 59.057 59.018 0.187 0.000 2.023 126 C CB 0.809 28.601 27.740 0.086 0.000 2.361 126 C HN 0.538 nan 8.230 nan 0.000 0.521 127 S N 0.875 116.715 115.700 0.234 0.000 2.593 127 S HA 0.305 4.774 4.470 -0.002 0.000 0.300 127 S C -0.289 174.401 174.600 0.151 0.000 1.267 127 S CA 0.138 58.481 58.200 0.239 0.000 1.065 127 S CB 0.257 63.550 63.200 0.154 0.000 0.807 127 S HN 0.731 nan 8.310 nan 0.000 0.499 128 V N 3.574 123.573 119.914 0.141 0.000 3.167 128 V HA 0.724 4.843 4.120 -0.002 0.000 0.293 128 V C -1.057 175.075 176.094 0.063 0.000 1.379 128 V CA -0.294 62.065 62.300 0.099 0.000 1.019 128 V CB 2.687 34.578 31.823 0.113 0.000 1.115 128 V HN 0.831 nan 8.190 nan 0.000 0.442 129 T N 5.822 120.389 114.554 0.021 0.000 3.105 129 T HA 0.589 4.938 4.350 -0.002 0.000 0.321 129 T C -1.441 173.217 174.700 -0.069 0.000 1.135 129 T CA -0.219 61.864 62.100 -0.029 0.000 1.053 129 T CB 1.368 70.217 68.868 -0.031 0.000 1.133 129 T HN 0.866 nan 8.240 nan 0.000 0.463 130 L N 3.539 124.689 121.223 -0.121 0.000 2.371 130 L HA 0.764 5.102 4.340 -0.002 0.000 0.262 130 L C -1.552 175.193 176.870 -0.207 0.000 1.006 130 L CA -0.596 54.127 54.840 -0.195 0.000 0.818 130 L CB 1.964 43.845 42.059 -0.297 0.000 1.354 130 L HN 0.716 nan 8.230 nan 0.000 0.415 131 Q N 3.619 123.296 119.800 -0.206 0.000 2.275 131 Q HA 0.481 4.820 4.340 -0.002 0.000 0.258 131 Q C -2.899 173.024 176.000 -0.129 0.000 0.960 131 Q CA -1.986 53.720 55.803 -0.162 0.000 0.801 131 Q CB 1.924 30.591 28.738 -0.119 0.000 1.302 131 Q HN 0.305 nan 8.270 nan 0.000 0.433 132 P HA -0.007 nan 4.420 nan 0.000 0.271 132 P C 0.078 177.414 177.300 0.060 0.000 1.233 132 P CA 0.312 63.458 63.100 0.076 0.000 0.789 132 P CB 0.893 32.703 31.700 0.182 0.000 0.951 133 G N 0.709 109.570 108.800 0.102 0.000 3.142 133 G HA2 0.092 4.051 3.960 -0.002 0.000 0.178 133 G HA3 0.092 4.051 3.960 -0.002 0.000 0.178 133 G C -1.304 173.617 174.900 0.034 0.000 1.941 133 G CA -0.179 44.953 45.100 0.052 0.000 0.902 133 G HN 0.293 nan 8.290 nan 0.000 0.517 134 P HA -0.158 nan 4.420 nan 0.000 0.222 134 P C 0.749 178.057 177.300 0.013 0.000 1.157 134 P CA 1.307 64.415 63.100 0.015 0.000 0.905 134 P CB -0.016 31.690 31.700 0.010 0.000 0.792 135 E N -0.581 119.631 120.200 0.019 0.000 2.622 135 E HA 0.072 4.421 4.350 -0.002 0.000 0.255 135 E C 0.150 176.770 176.600 0.034 0.000 1.313 135 E CA -0.366 56.055 56.400 0.035 0.000 1.011 135 E CB 0.154 29.879 29.700 0.042 0.000 1.173 135 E HN 0.106 nan 8.360 nan 0.000 0.601 136 D N 0.252 120.687 120.400 0.060 0.000 2.615 136 D HA 0.086 4.724 4.640 -0.002 0.000 0.236 136 D C -0.072 176.235 176.300 0.011 0.000 1.233 136 D CA 0.128 54.133 54.000 0.009 0.000 0.829 136 D CB 0.515 41.314 40.800 -0.002 0.000 1.024 136 D HN 0.438 nan 8.370 nan 0.000 0.490 137 T N -1.305 113.272 114.554 0.038 0.000 11.216 137 T HA -0.204 4.144 4.350 -0.002 0.000 0.398 137 T C 1.187 175.946 174.700 0.098 0.000 1.598 137 T CA 1.511 63.639 62.100 0.047 0.000 2.576 137 T CB -1.450 67.428 68.868 0.017 0.000 2.740 137 T HN 0.501 nan 8.240 nan 0.000 0.942 138 G N 1.689 110.576 108.800 0.147 0.000 2.636 138 G HA2 0.470 4.428 3.960 -0.002 0.000 0.246 138 G HA3 0.470 4.428 3.960 -0.002 0.000 0.246 138 G C -0.060 174.932 174.900 0.152 0.000 1.216 138 G CA -0.459 44.792 45.100 0.251 0.000 0.854 138 G HN 0.560 nan 8.290 nan 0.000 0.572 139 K N -0.123 120.322 120.400 0.074 0.000 2.148 139 K HA 0.563 4.881 4.320 -0.002 0.000 0.239 139 K C 0.624 176.971 176.600 -0.421 0.000 1.018 139 K CA -0.443 55.727 56.287 -0.195 0.000 0.923 139 K CB 1.224 33.615 32.500 -0.182 0.000 1.117 139 K HN 0.573 nan 8.250 nan 0.000 0.477 140 A N 0.339 122.950 122.820 -0.348 0.000 2.406 140 A HA 0.372 4.691 4.320 -0.002 0.000 0.243 140 A C 0.172 177.443 177.584 -0.521 0.000 1.082 140 A CA -0.234 51.596 52.037 -0.345 0.000 0.786 140 A CB -0.416 18.447 19.000 -0.229 0.000 1.029 140 A HN 0.935 nan 8.150 nan 0.000 0.495 141 C N -2.002 117.068 119.300 -0.384 0.000 3.253 141 C HA 1.017 5.475 4.460 -0.002 0.000 0.362 141 C C 0.120 174.959 174.990 -0.252 0.000 1.487 141 C CA -0.031 58.756 59.018 -0.385 0.000 1.179 141 C CB 0.848 28.364 27.740 -0.373 0.000 1.660 141 C HN 2.666 nan 8.230 nan 0.000 0.438 142 G N -0.706 107.898 108.800 -0.326 0.000 2.356 142 G HA2 0.531 4.489 3.960 -0.002 0.000 0.300 142 G HA3 0.531 4.489 3.960 -0.002 0.000 0.300 142 G C -1.946 172.911 174.900 -0.072 0.000 1.331 142 G CA 0.042 45.087 45.100 -0.093 0.000 0.905 142 G HN 1.650 nan 8.290 nan 0.000 0.587 143 V N 1.051 121.030 119.914 0.108 0.000 2.539 143 V HA 0.649 4.767 4.120 -0.002 0.000 0.292 143 V C -0.675 175.447 176.094 0.047 0.000 1.045 143 V CA -0.498 61.865 62.300 0.106 0.000 0.945 143 V CB 1.737 33.663 31.823 0.173 0.000 0.993 143 V HN 0.688 nan 8.190 nan 0.000 0.464 144 D N 2.268 122.631 120.400 -0.062 0.000 2.671 144 D HA 0.504 5.143 4.640 -0.002 0.000 0.232 144 D C -1.227 174.970 176.300 -0.171 0.000 1.114 144 D CA -0.179 53.814 54.000 -0.012 0.000 0.858 144 D CB 2.269 43.059 40.800 -0.016 0.000 1.544 144 D HN 0.291 nan 8.370 nan 0.000 0.471 145 F N 1.111 121.075 119.950 0.024 0.000 2.359 145 F HA 0.248 4.774 4.527 -0.002 0.000 0.369 145 F C 0.728 176.531 175.800 0.005 0.000 1.084 145 F CA -0.645 57.359 58.000 0.006 0.000 1.096 145 F CB 1.249 40.245 39.000 -0.007 0.000 1.335 145 F HN 0.039 nan 8.300 nan 0.000 0.457 146 E N 3.379 123.626 120.200 0.078 0.000 2.216 146 E HA 0.523 4.872 4.350 -0.002 0.000 0.279 146 E C -0.804 175.797 176.600 0.000 0.000 0.997 146 E CA -0.518 55.905 56.400 0.038 0.000 0.817 146 E CB 1.351 31.048 29.700 -0.005 0.000 1.096 146 E HN 0.487 nan 8.360 nan 0.000 0.393 147 I N 4.465 125.032 120.570 -0.006 0.000 2.354 147 I HA 0.310 4.478 4.170 -0.002 0.000 0.286 147 I C 0.158 176.266 176.117 -0.015 0.000 1.007 147 I CA -0.458 60.822 61.300 -0.033 0.000 1.167 147 I CB 1.196 39.192 38.000 -0.006 0.000 1.320 147 I HN 0.370 nan 8.210 nan 0.000 0.458 148 R N 4.361 124.874 120.500 0.021 0.000 2.598 148 R HA 0.859 5.197 4.340 -0.002 0.000 0.279 148 R C -0.851 175.549 176.300 0.166 0.000 0.984 148 R CA -0.639 55.516 56.100 0.092 0.000 0.999 148 R CB 2.108 32.467 30.300 0.098 0.000 1.114 148 R HN 0.701 nan 8.270 nan 0.000 0.493 149 A N 3.193 126.160 122.820 0.246 0.000 2.485 149 A HA 0.543 4.861 4.320 -0.002 0.000 0.285 149 A C -1.307 176.418 177.584 0.236 0.000 1.045 149 A CA -0.672 51.448 52.037 0.138 0.000 0.792 149 A CB 0.571 19.572 19.000 0.001 0.000 1.307 149 A HN 0.682 nan 8.150 nan 0.000 0.406 150 F N -0.247 119.709 119.950 0.010 0.000 2.773 150 F HA 0.771 5.296 4.527 -0.003 0.000 0.314 150 F C -0.455 175.395 175.800 0.084 0.000 1.160 150 F CA -1.224 56.789 58.000 0.022 0.000 0.920 150 F CB 0.423 39.429 39.000 0.010 0.000 1.323 150 F HN 0.723 nan 8.300 nan 0.000 0.457 151 C N 1.188 120.601 119.300 0.189 0.000 2.595 151 C HA 1.080 5.538 4.460 -0.002 0.000 0.338 151 C C -0.106 175.059 174.990 0.291 0.000 1.219 151 C CA -0.416 58.690 59.018 0.147 0.000 1.811 151 C CB 0.592 28.385 27.740 0.089 0.000 2.313 151 C HN 1.819 nan 8.230 nan 0.000 0.499 152 A N 0.882 123.859 122.820 0.260 0.000 2.555 152 A HA 0.483 4.802 4.320 -0.002 0.000 0.299 152 A C 0.282 178.023 177.584 0.260 0.000 0.962 152 A CA -0.001 52.187 52.037 0.252 0.000 0.646 152 A CB 0.024 19.200 19.000 0.294 0.000 1.327 152 A HN 1.176 nan 8.150 nan 0.000 0.428 153 K N 0.314 120.819 120.400 0.174 0.000 2.148 153 K HA 0.101 4.420 4.320 -0.002 0.000 0.204 153 K C 0.826 177.550 176.600 0.206 0.000 1.050 153 K CA 2.162 58.538 56.287 0.147 0.000 0.942 153 K CB -0.151 32.399 32.500 0.084 0.000 0.724 153 K HN 1.661 nan 8.250 nan 0.000 0.446 154 S N -1.586 114.230 115.700 0.193 0.000 2.705 154 S HA 0.275 4.744 4.470 -0.002 0.000 0.280 154 S C 0.688 175.193 174.600 -0.158 0.000 1.174 154 S CA -1.034 57.253 58.200 0.145 0.000 0.823 154 S CB 0.732 63.966 63.200 0.057 0.000 1.162 154 S HN 0.079 nan 8.310 nan 0.000 0.487 155 L N 1.026 122.015 121.223 -0.390 0.000 2.056 155 L HA 0.012 4.350 4.340 -0.002 0.000 0.207 155 L C 1.866 178.595 176.870 -0.236 0.000 1.078 155 L CA 1.402 55.911 54.840 -0.552 0.000 0.749 155 L CB -0.440 41.340 42.059 -0.467 0.000 0.901 155 L HN 0.815 nan 8.230 nan 0.000 0.433 156 E N 1.030 121.142 120.200 -0.147 0.000 2.357 156 E HA -0.011 4.337 4.350 -0.002 0.000 0.194 156 E C -0.532 176.017 176.600 -0.085 0.000 1.177 156 E CA 0.321 56.659 56.400 -0.104 0.000 0.998 156 E CB -0.447 29.207 29.700 -0.077 0.000 1.106 156 E HN 0.527 nan 8.360 nan 0.000 0.470 157 E N 0.204 120.358 120.200 -0.077 0.000 2.290 157 E HA 0.481 4.829 4.350 -0.002 0.000 0.274 157 E C -0.848 175.723 176.600 -0.048 0.000 0.889 157 E CA -0.561 55.806 56.400 -0.055 0.000 0.760 157 E CB 2.135 31.829 29.700 -0.009 0.000 1.206 157 E HN -0.099 nan 8.360 nan 0.000 0.419 158 K N 0.529 120.851 120.400 -0.130 0.000 1.884 158 K HA 0.719 5.038 4.320 -0.002 0.000 0.250 158 K C -1.011 175.478 176.600 -0.185 0.000 1.009 158 K CA -0.760 55.377 56.287 -0.251 0.000 0.925 158 K CB 1.711 33.919 32.500 -0.487 0.000 1.839 158 K HN 0.363 nan 8.250 nan 0.000 0.735 159 S N -0.538 115.003 115.700 -0.265 0.000 2.548 159 S HA 0.256 4.724 4.470 -0.002 0.000 0.278 159 S C -1.531 172.975 174.600 -0.158 0.000 1.150 159 S CA -0.871 57.235 58.200 -0.157 0.000 0.907 159 S CB 0.792 63.972 63.200 -0.033 0.000 1.108 159 S HN 0.545 nan 8.310 nan 0.000 0.459 160 H N 1.911 120.921 119.070 -0.101 0.000 3.044 160 H HA -0.006 4.548 4.556 -0.002 0.000 0.356 160 H C 1.492 176.771 175.328 -0.081 0.000 1.134 160 H CA 0.597 56.590 56.048 -0.092 0.000 1.387 160 H CB 0.571 30.295 29.762 -0.063 0.000 1.325 160 H HN 0.630 nan 8.280 nan 0.000 0.609 161 K N 1.960 122.409 120.400 0.081 0.000 2.259 161 K HA -0.338 3.980 4.320 -0.002 0.000 0.206 161 K C 2.016 178.624 176.600 0.014 0.000 1.044 161 K CA 1.652 57.947 56.287 0.013 0.000 0.931 161 K CB -0.155 32.343 32.500 -0.002 0.000 0.726 161 K HN 0.521 nan 8.250 nan 0.000 0.467 162 R N 1.565 122.081 120.500 0.026 0.000 2.159 162 R HA -0.209 4.129 4.340 -0.002 0.000 0.249 162 R C 1.992 178.297 176.300 0.009 0.000 1.136 162 R CA 2.294 58.403 56.100 0.016 0.000 0.951 162 R CB -0.337 29.978 30.300 0.026 0.000 0.876 162 R HN 0.508 nan 8.270 nan 0.000 0.440 163 N N -0.110 118.603 118.700 0.022 0.000 2.230 163 N HA -0.045 4.694 4.740 -0.002 0.000 0.202 163 N C -0.399 175.144 175.510 0.054 0.000 1.119 163 N CA 0.328 53.390 53.050 0.019 0.000 0.851 163 N CB 0.515 39.028 38.487 0.043 0.000 0.990 163 N HN 0.164 nan 8.380 nan 0.000 0.497 164 S N -0.474 115.260 115.700 0.056 0.000 2.766 164 S HA 0.601 5.070 4.470 -0.002 0.000 0.307 164 S C -0.552 174.076 174.600 0.047 0.000 1.121 164 S CA -0.685 57.576 58.200 0.102 0.000 0.980 164 S CB 2.030 65.256 63.200 0.044 0.000 1.159 164 S HN -0.046 nan 8.310 nan 0.000 0.546 165 V N 1.465 121.413 119.914 0.057 0.000 2.525 165 V HA 0.600 4.718 4.120 -0.002 0.000 0.299 165 V C -1.378 174.714 176.094 -0.004 0.000 1.034 165 V CA -0.764 61.541 62.300 0.007 0.000 0.863 165 V CB 1.622 33.437 31.823 -0.013 0.000 0.999 165 V HN 0.969 nan 8.190 nan 0.000 0.423 166 R N 6.763 127.248 120.500 -0.025 0.000 2.393 166 R HA 0.800 5.138 4.340 -0.002 0.000 0.310 166 R C -1.212 175.052 176.300 -0.059 0.000 0.968 166 R CA -0.549 55.532 56.100 -0.033 0.000 0.867 166 R CB 1.629 31.914 30.300 -0.026 0.000 1.124 166 R HN 0.677 nan 8.270 nan 0.000 0.450 167 L N -1.647 119.528 121.223 -0.080 0.000 2.622 167 L HA 0.650 4.988 4.340 -0.002 0.000 0.258 167 L C -1.086 175.764 176.870 -0.034 0.000 0.996 167 L CA -1.125 53.643 54.840 -0.119 0.000 0.858 167 L CB 1.530 43.343 42.059 -0.411 0.000 1.449 167 L HN 0.206 nan 8.230 nan 0.000 0.411 168 V N 2.770 122.739 119.914 0.091 0.000 2.487 168 V HA 0.638 4.756 4.120 -0.002 0.000 0.298 168 V C 0.097 176.375 176.094 0.307 0.000 1.028 168 V CA -0.382 62.024 62.300 0.176 0.000 0.860 168 V CB 1.665 33.586 31.823 0.162 0.000 0.991 168 V HN 0.903 nan 8.190 nan 0.000 0.427 169 I N 2.304 123.053 120.570 0.298 0.000 2.707 169 I HA 0.709 4.877 4.170 -0.002 0.000 0.309 169 I C -0.147 176.098 176.117 0.214 0.000 1.001 169 I CA -0.964 60.541 61.300 0.340 0.000 1.129 169 I CB 1.590 39.824 38.000 0.389 0.000 1.308 169 I HN 0.425 nan 8.210 nan 0.000 0.466 170 R N 2.603 123.187 120.500 0.139 0.000 2.407 170 R HA 0.385 4.724 4.340 -0.002 0.000 0.303 170 R C -0.783 175.458 176.300 -0.098 0.000 0.981 170 R CA -0.867 55.239 56.100 0.010 0.000 0.905 170 R CB 1.909 32.188 30.300 -0.035 0.000 1.099 170 R HN 0.596 nan 8.270 nan 0.000 0.459 171 K N 3.044 123.259 120.400 -0.308 0.000 2.334 171 K HA 0.216 4.534 4.320 -0.002 0.000 0.265 171 K C -0.503 175.973 176.600 -0.205 0.000 1.039 171 K CA -0.577 55.491 56.287 -0.366 0.000 0.920 171 K CB 1.016 33.020 32.500 -0.826 0.000 1.160 171 K HN 0.428 nan 8.250 nan 0.000 0.451 172 V N 1.322 121.119 119.914 -0.195 0.000 2.539 172 V HA 0.411 4.530 4.120 -0.002 0.000 0.292 172 V C -0.539 175.509 176.094 -0.078 0.000 1.045 172 V CA -0.845 61.318 62.300 -0.227 0.000 0.945 172 V CB 1.454 32.868 31.823 -0.682 0.000 0.993 172 V HN 0.794 nan 8.190 nan 0.000 0.464 173 Q N 3.474 123.287 119.800 0.022 0.000 2.294 173 Q HA 0.501 4.839 4.340 -0.002 0.000 0.257 173 Q C -1.155 174.966 176.000 0.202 0.000 0.955 173 Q CA -0.171 55.685 55.803 0.087 0.000 0.936 173 Q CB 1.052 29.834 28.738 0.072 0.000 1.188 173 Q HN 0.859 nan 8.270 nan 0.000 0.420 174 F N 2.960 122.946 119.950 0.060 0.000 2.492 174 F HA 0.862 5.387 4.527 -0.003 0.000 0.327 174 F C -1.256 174.626 175.800 0.136 0.000 1.079 174 F CA -0.599 57.484 58.000 0.139 0.000 0.967 174 F CB 1.474 40.544 39.000 0.116 0.000 1.169 174 F HN 0.626 nan 8.300 nan 0.000 0.472 175 A N 4.987 127.051 122.820 -1.261 0.000 2.574 175 A HA 0.774 5.093 4.320 -0.002 0.000 0.297 175 A C -3.168 173.801 177.584 -1.025 0.000 1.062 175 A CA -1.687 49.776 52.037 -0.957 0.000 0.686 175 A CB 1.526 20.308 19.000 -0.363 0.000 1.285 175 A HN 0.493 nan 8.150 nan 0.000 0.403 176 P HA 0.356 nan 4.420 nan 0.000 0.281 176 P C -0.825 176.460 177.300 -0.026 0.000 1.249 176 P CA -0.345 62.712 63.100 -0.071 0.000 0.810 176 P CB 0.588 32.339 31.700 0.086 0.000 1.008 177 E N 2.053 122.297 120.200 0.073 0.000 2.238 177 E HA 0.048 4.396 4.350 -0.002 0.000 0.264 177 E C -0.035 176.567 176.600 0.004 0.000 1.136 177 E CA -0.026 56.383 56.400 0.015 0.000 0.929 177 E CB 0.179 29.907 29.700 0.046 0.000 1.010 177 E HN 0.115 nan 8.360 nan 0.000 0.440 178 K N 4.396 124.784 120.400 -0.020 0.000 2.205 178 K HA 0.281 4.599 4.320 -0.002 0.000 0.279 178 K C -1.798 174.796 176.600 -0.010 0.000 1.027 178 K CA -1.769 54.513 56.287 -0.008 0.000 0.932 178 K CB 0.682 33.176 32.500 -0.010 0.000 1.032 178 K HN 0.419 nan 8.250 nan 0.000 0.466 179 P HA 0.347 nan 4.420 nan 0.000 0.272 179 P C 0.087 177.385 177.300 -0.002 0.000 1.240 179 P CA -0.163 62.935 63.100 -0.003 0.000 0.791 179 P CB 0.777 32.478 31.700 0.002 0.000 0.978 180 G N 0.643 109.442 108.800 -0.002 0.000 2.369 180 G HA2 0.241 4.200 3.960 -0.002 0.000 0.293 180 G HA3 0.241 4.200 3.960 -0.002 0.000 0.293 180 G C -3.093 171.810 174.900 0.004 0.000 1.301 180 G CA -0.831 44.270 45.100 0.002 0.000 0.913 180 G HN 0.677 nan 8.290 nan 0.000 0.540 181 P HA 0.254 nan 4.420 nan 0.000 0.271 181 P C -0.321 176.990 177.300 0.019 0.000 1.216 181 P CA -0.074 63.034 63.100 0.012 0.000 0.776 181 P CB 0.580 32.288 31.700 0.013 0.000 0.881 182 Q N 2.305 122.118 119.800 0.022 0.000 2.330 182 Q HA 0.084 4.422 4.340 -0.002 0.000 0.279 182 Q C -1.931 174.096 176.000 0.046 0.000 1.024 182 Q CA -1.317 54.506 55.803 0.033 0.000 0.900 182 Q CB -0.636 28.122 28.738 0.032 0.000 1.221 182 Q HN 0.342 nan 8.270 nan 0.000 0.396 183 P HA -0.166 nan 4.420 nan 0.000 0.247 183 P C -0.191 177.144 177.300 0.058 0.000 1.115 183 P CA 0.610 63.758 63.100 0.080 0.000 0.799 183 P CB -0.139 31.630 31.700 0.114 0.000 0.721 184 S N 3.463 119.189 115.700 0.044 0.000 3.545 184 S HA -0.005 4.464 4.470 -0.002 0.000 0.421 184 S C 0.864 175.485 174.600 0.034 0.000 1.160 184 S CA -0.213 58.006 58.200 0.032 0.000 1.002 184 S CB -0.279 62.935 63.200 0.023 0.000 0.703 184 S HN 0.645 nan 8.310 nan 0.000 0.505 185 A N 3.558 126.397 122.820 0.033 0.000 2.675 185 A HA 0.151 4.470 4.320 -0.002 0.000 0.249 185 A C 0.703 178.301 177.584 0.024 0.000 1.197 185 A CA 0.584 52.640 52.037 0.032 0.000 0.945 185 A CB -0.045 18.974 19.000 0.031 0.000 1.081 185 A HN 0.922 nan 8.150 nan 0.000 0.528 186 E N -0.466 119.744 120.200 0.016 0.000 2.246 186 E HA 0.449 4.798 4.350 -0.002 0.000 0.266 186 E C -0.757 175.827 176.600 -0.026 0.000 0.880 186 E CA -0.306 56.093 56.400 -0.001 0.000 0.762 186 E CB 1.821 31.520 29.700 -0.002 0.000 1.180 186 E HN 0.609 nan 8.360 nan 0.000 0.416 187 T N 0.879 115.419 114.554 -0.023 0.000 2.944 187 T HA 0.658 5.007 4.350 -0.002 0.000 0.284 187 T C -0.688 173.962 174.700 -0.082 0.000 1.010 187 T CA -0.191 61.884 62.100 -0.043 0.000 1.025 187 T CB 1.222 70.137 68.868 0.079 0.000 1.079 187 T HN 0.381 nan 8.240 nan 0.000 0.516 188 T N 1.749 116.214 114.554 -0.149 0.000 3.610 188 T HA 0.377 4.725 4.350 -0.002 0.000 0.419 188 T C -1.836 172.822 174.700 -0.070 0.000 1.582 188 T CA -0.718 61.325 62.100 -0.095 0.000 1.146 188 T CB 0.535 69.343 68.868 -0.100 0.000 1.460 188 T HN 0.489 nan 8.240 nan 0.000 0.465 189 R N 2.627 123.111 120.500 -0.027 0.000 2.514 189 R HA 0.656 4.994 4.340 -0.002 0.000 0.301 189 R C -0.963 175.265 176.300 -0.121 0.000 0.962 189 R CA -0.901 55.169 56.100 -0.050 0.000 0.882 189 R CB 0.880 31.097 30.300 -0.138 0.000 1.143 189 R HN 0.459 nan 8.270 nan 0.000 0.452 190 H N 3.267 122.248 119.070 -0.148 0.000 2.587 190 H HA 0.321 4.876 4.556 -0.002 0.000 0.325 190 H C -1.023 174.277 175.328 -0.046 0.000 1.012 190 H CA -1.309 54.677 56.048 -0.104 0.000 1.213 190 H CB 0.373 30.122 29.762 -0.022 0.000 1.431 190 H HN 0.502 nan 8.280 nan 0.000 0.492 191 F N 5.897 126.014 119.950 0.278 0.000 2.424 191 F HA 0.068 4.593 4.527 -0.002 0.000 0.356 191 F C 1.136 176.962 175.800 0.043 0.000 1.110 191 F CA -0.592 57.482 58.000 0.122 0.000 1.161 191 F CB 1.096 40.153 39.000 0.096 0.000 1.115 191 F HN 0.466 nan 8.300 nan 0.000 0.507 192 L N 3.486 124.764 121.223 0.092 0.000 2.446 192 L HA 0.033 4.372 4.340 -0.002 0.000 0.219 192 L C 1.167 178.033 176.870 -0.008 0.000 1.116 192 L CA 0.556 55.334 54.840 -0.103 0.000 0.844 192 L CB -0.110 41.841 42.059 -0.179 0.000 0.970 192 L HN 0.696 nan 8.230 nan 0.000 0.457 193 M N -3.034 116.586 119.600 0.034 0.000 1.896 193 M HA 0.055 4.533 4.480 -0.002 0.000 0.408 193 M C 0.352 176.644 176.300 -0.013 0.000 0.895 193 M CA 0.293 55.600 55.300 0.012 0.000 1.171 193 M CB -0.205 32.392 32.600 -0.005 0.000 2.403 193 M HN 0.187 nan 8.290 nan 0.000 0.882 194 S N -1.419 114.258 115.700 -0.038 0.000 3.379 194 S HA 0.604 5.072 4.470 -0.002 0.000 0.273 194 S C 0.249 174.679 174.600 -0.284 0.000 1.027 194 S CA -0.289 57.845 58.200 -0.110 0.000 1.098 194 S CB 1.442 64.594 63.200 -0.081 0.000 1.317 194 S HN -0.007 nan 8.310 nan 0.000 0.715 195 D N -0.008 120.179 120.400 -0.356 0.000 2.402 195 D HA 0.321 4.959 4.640 -0.002 0.000 0.216 195 D C -0.483 175.494 176.300 -0.537 0.000 1.128 195 D CA -0.130 53.446 54.000 -0.706 0.000 0.833 195 D CB 0.299 40.845 40.800 -0.422 0.000 0.971 195 D HN 0.122 nan 8.370 nan 0.000 0.503 196 R N 0.738 121.135 120.500 -0.173 0.000 2.229 196 R HA 0.323 4.662 4.340 -0.002 0.000 0.332 196 R C -0.239 176.243 176.300 0.305 0.000 0.989 196 R CA -0.293 55.852 56.100 0.076 0.000 0.842 196 R CB 1.213 31.537 30.300 0.040 0.000 1.119 196 R HN 0.093 nan 8.270 nan 0.000 0.456 197 S N 3.044 118.990 115.700 0.411 0.000 2.525 197 S HA 0.358 4.826 4.470 -0.002 0.000 0.278 197 S C 0.271 174.998 174.600 0.212 0.000 1.234 197 S CA -0.868 57.560 58.200 0.380 0.000 1.058 197 S CB 1.475 64.846 63.200 0.286 0.000 0.983 197 S HN 0.541 nan 8.310 nan 0.000 0.495 198 L N 4.521 125.844 121.223 0.168 0.000 2.255 198 L HA 0.352 4.690 4.340 -0.002 0.000 0.289 198 L C -0.247 176.720 176.870 0.161 0.000 1.046 198 L CA -0.367 54.557 54.840 0.141 0.000 0.816 198 L CB 0.604 42.720 42.059 0.094 0.000 1.197 198 L HN 0.898 nan 8.230 nan 0.000 0.427 199 H N 5.702 124.819 119.070 0.078 0.000 2.459 199 H HA 0.394 4.949 4.556 -0.002 0.000 0.332 199 H C -1.579 173.809 175.328 0.101 0.000 1.094 199 H CA -0.726 55.364 56.048 0.070 0.000 1.224 199 H CB 2.241 32.046 29.762 0.071 0.000 1.449 199 H HN 0.526 nan 8.280 nan 0.000 0.484 200 L N 4.092 125.031 121.223 -0.472 0.000 2.381 200 L HA 0.435 4.773 4.340 -0.002 0.000 0.268 200 L C -1.186 175.450 176.870 -0.390 0.000 0.997 200 L CA -0.412 54.268 54.840 -0.266 0.000 0.818 200 L CB 2.037 44.028 42.059 -0.114 0.000 1.310 200 L HN 0.827 nan 8.230 nan 0.000 0.416 201 E N 3.243 123.372 120.200 -0.118 0.000 2.311 201 E HA 0.770 5.118 4.350 -0.002 0.000 0.281 201 E C -2.037 174.596 176.600 0.056 0.000 0.905 201 E CA -0.484 55.892 56.400 -0.039 0.000 0.778 201 E CB 1.717 31.440 29.700 0.037 0.000 1.240 201 E HN 0.940 nan 8.360 nan 0.000 0.410 202 A N 2.331 125.176 122.820 0.041 0.000 2.594 202 A HA 0.905 5.223 4.320 -0.002 0.000 0.291 202 A C -1.222 176.395 177.584 0.054 0.000 1.105 202 A CA -0.422 51.654 52.037 0.064 0.000 0.694 202 A CB 1.914 20.949 19.000 0.057 0.000 1.291 202 A HN 0.640 nan 8.150 nan 0.000 0.410 203 S N -0.509 115.228 115.700 0.061 0.000 2.596 203 S HA 0.786 5.254 4.470 -0.002 0.000 0.270 203 S C -1.157 173.476 174.600 0.055 0.000 1.155 203 S CA -0.740 57.492 58.200 0.054 0.000 0.827 203 S CB 0.877 64.107 63.200 0.050 0.000 1.130 203 S HN 0.764 nan 8.310 nan 0.000 0.467 204 L N 1.386 122.644 121.223 0.060 0.000 2.322 204 L HA 0.495 4.833 4.340 -0.002 0.000 0.269 204 L C 0.801 177.725 176.870 0.089 0.000 1.012 204 L CA -1.060 53.824 54.840 0.072 0.000 0.815 204 L CB 1.158 43.265 42.059 0.079 0.000 1.295 204 L HN 0.863 nan 8.230 nan 0.000 0.438 205 D N 0.787 121.255 120.400 0.113 0.000 2.117 205 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 205 D C 0.206 176.521 176.300 0.025 0.000 0.982 205 D CA 1.317 55.356 54.000 0.066 0.000 0.828 205 D CB 0.018 40.851 40.800 0.055 0.000 0.967 205 D HN 0.593 nan 8.370 nan 0.000 0.464 206 K N -0.924 119.489 120.400 0.022 0.000 2.430 206 K HA 0.402 4.721 4.320 -0.002 0.000 0.268 206 K C 0.411 177.053 176.600 0.069 0.000 1.043 206 K CA -0.859 55.392 56.287 -0.061 0.000 0.899 206 K CB 1.979 34.334 32.500 -0.241 0.000 1.472 206 K HN -0.195 nan 8.250 nan 0.000 0.451 207 E N -0.027 120.191 120.200 0.030 0.000 2.318 207 E HA 0.119 4.468 4.350 -0.002 0.000 0.193 207 E C -0.428 176.275 176.600 0.171 0.000 0.998 207 E CA 0.054 56.530 56.400 0.127 0.000 0.859 207 E CB 0.405 30.142 29.700 0.061 0.000 0.812 207 E HN 0.448 nan 8.360 nan 0.000 0.492 208 L N 1.017 122.223 121.223 -0.028 0.000 2.386 208 L HA 0.441 4.780 4.340 -0.002 0.000 0.271 208 L C -1.614 175.053 176.870 -0.339 0.000 0.993 208 L CA -0.849 53.940 54.840 -0.085 0.000 0.819 208 L CB 1.317 43.247 42.059 -0.214 0.000 1.294 208 L HN -0.061 nan 8.230 nan 0.000 0.414 209 Y N 2.143 122.282 120.300 -0.269 0.000 2.605 209 Y HA 0.558 5.107 4.550 -0.003 0.000 0.343 209 Y C -1.008 174.590 175.900 -0.504 0.000 1.036 209 Y CA -0.681 57.247 58.100 -0.287 0.000 1.065 209 Y CB 1.862 40.234 38.460 -0.146 0.000 1.288 209 Y HN 0.340 nan 8.280 nan 0.000 0.481 210 Y N -1.236 119.110 120.300 0.077 0.000 2.587 210 Y HA 0.408 4.956 4.550 -0.003 0.000 0.337 210 Y C -0.309 175.576 175.900 -0.025 0.000 1.065 210 Y CA -1.252 56.820 58.100 -0.047 0.000 1.126 210 Y CB 0.901 39.349 38.460 -0.020 0.000 1.279 210 Y HN 0.510 nan 8.280 nan 0.000 0.489 211 H N 0.505 119.680 119.070 0.175 0.000 3.107 211 H HA 0.287 4.842 4.556 -0.003 0.000 0.301 211 H C 0.877 176.250 175.328 0.074 0.000 0.981 211 H CA 1.474 57.572 56.048 0.083 0.000 1.443 211 H CB 0.095 29.883 29.762 0.044 0.000 1.479 211 H HN 0.912 nan 8.280 nan 0.000 0.564 212 G N 2.658 111.569 108.800 0.185 0.000 2.424 212 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.207 212 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.207 212 G C 0.379 175.346 174.900 0.111 0.000 1.061 212 G CA -0.080 45.091 45.100 0.119 0.000 0.657 212 G HN 0.651 nan 8.290 nan 0.000 0.508 213 E N 2.688 122.979 120.200 0.151 0.000 2.568 213 E HA 0.343 4.692 4.350 -0.002 0.000 0.262 213 E C -2.035 174.650 176.600 0.143 0.000 0.961 213 E CA -0.537 55.967 56.400 0.173 0.000 0.945 213 E CB 0.730 30.589 29.700 0.264 0.000 0.924 213 E HN 0.302 nan 8.360 nan 0.000 0.467 214 P HA 0.278 nan 4.420 nan 0.000 0.281 214 P C -1.309 176.042 177.300 0.085 0.000 1.281 214 P CA -0.516 62.616 63.100 0.054 0.000 0.811 214 P CB 0.747 32.475 31.700 0.048 0.000 1.154 215 L N 0.641 121.810 121.223 -0.089 0.000 2.370 215 L HA 0.463 4.802 4.340 -0.002 0.000 0.266 215 L C -0.090 176.757 176.870 -0.038 0.000 1.002 215 L CA -0.069 54.685 54.840 -0.143 0.000 0.818 215 L CB 1.211 42.833 42.059 -0.728 0.000 1.325 215 L HN 0.202 nan 8.230 nan 0.000 0.418 216 N N 0.608 119.330 118.700 0.036 0.000 2.621 216 N HA 0.394 5.133 4.740 -0.002 0.000 0.237 216 N C -1.180 174.355 175.510 0.042 0.000 0.997 216 N CA -0.481 52.593 53.050 0.038 0.000 0.918 216 N CB 1.405 39.920 38.487 0.046 0.000 1.122 216 N HN 0.272 nan 8.380 nan 0.000 0.510 217 V N 2.257 122.202 119.914 0.052 0.000 2.446 217 V HA 0.048 4.166 4.120 -0.002 0.000 0.276 217 V C 0.480 176.657 176.094 0.137 0.000 1.030 217 V CA -0.346 62.002 62.300 0.080 0.000 1.033 217 V CB 0.174 32.046 31.823 0.082 0.000 0.993 217 V HN 0.636 nan 8.190 nan 0.000 0.477 218 N N 4.620 123.381 118.700 0.102 0.000 2.426 218 N HA 0.399 5.137 4.740 -0.002 0.000 0.275 218 N C -1.097 174.495 175.510 0.137 0.000 1.019 218 N CA -0.158 52.954 53.050 0.104 0.000 0.941 218 N CB 1.854 40.381 38.487 0.066 0.000 1.123 218 N HN 0.407 nan 8.380 nan 0.000 0.486 219 V N 3.621 123.643 119.914 0.180 0.000 2.487 219 V HA 0.288 4.406 4.120 -0.002 0.000 0.298 219 V C -0.769 175.450 176.094 0.210 0.000 1.028 219 V CA -0.766 61.663 62.300 0.216 0.000 0.860 219 V CB 1.307 33.333 31.823 0.339 0.000 0.991 219 V HN 0.742 nan 8.190 nan 0.000 0.427 220 H N 3.127 122.264 119.070 0.111 0.000 2.658 220 H HA 0.732 5.287 4.556 -0.003 0.000 0.337 220 H C -1.429 173.985 175.328 0.143 0.000 1.009 220 H CA -0.523 55.593 56.048 0.114 0.000 1.231 220 H CB 1.891 31.702 29.762 0.082 0.000 1.508 220 H HN 0.446 nan 8.280 nan 0.000 0.517 221 V N 5.503 125.444 119.914 0.046 0.000 2.357 221 V HA 0.219 4.338 4.120 -0.002 0.000 0.284 221 V C -0.208 175.989 176.094 0.172 0.000 1.018 221 V CA -0.533 61.868 62.300 0.170 0.000 0.841 221 V CB 1.577 33.502 31.823 0.171 0.000 0.991 221 V HN 0.934 nan 8.190 nan 0.000 0.437 222 T N 3.909 118.666 114.554 0.338 0.000 3.145 222 T HA 0.176 4.524 4.350 -0.002 0.000 0.362 222 T C 0.252 175.075 174.700 0.206 0.000 1.340 222 T CA -0.306 61.972 62.100 0.297 0.000 1.069 222 T CB -0.339 68.736 68.868 0.345 0.000 1.129 222 T HN 0.528 nan 8.240 nan 0.000 0.585 223 N N 3.041 121.828 118.700 0.144 0.000 2.719 223 N HA 0.101 4.840 4.740 -0.002 0.000 0.243 223 N C 0.565 176.132 175.510 0.095 0.000 1.104 223 N CA -0.536 52.579 53.050 0.109 0.000 0.981 223 N CB 0.078 38.608 38.487 0.071 0.000 1.290 223 N HN 0.277 nan 8.380 nan 0.000 0.513 224 N N 0.238 119.003 118.700 0.108 0.000 2.398 224 N HA -0.072 4.667 4.740 -0.002 0.000 0.188 224 N C 0.706 176.265 175.510 0.082 0.000 1.122 224 N CA 0.008 53.112 53.050 0.090 0.000 0.866 224 N CB 0.065 38.612 38.487 0.100 0.000 0.970 224 N HN 0.568 nan 8.380 nan 0.000 0.462 225 S N -0.244 115.508 115.700 0.086 0.000 2.641 225 S HA 0.024 4.492 4.470 -0.002 0.000 0.251 225 S C 1.267 175.891 174.600 0.039 0.000 1.332 225 S CA 0.343 58.585 58.200 0.069 0.000 0.968 225 S CB 0.828 64.062 63.200 0.058 0.000 0.987 225 S HN 0.079 nan 8.310 nan 0.000 0.587 226 T N 0.431 114.999 114.554 0.023 0.000 3.022 226 T HA 0.261 4.610 4.350 -0.002 0.000 0.250 226 T C 0.575 175.276 174.700 0.001 0.000 1.060 226 T CA -0.024 62.082 62.100 0.010 0.000 1.013 226 T CB -0.177 68.693 68.868 0.003 0.000 0.982 226 T HN 0.467 nan 8.240 nan 0.000 0.508 227 K N 1.055 121.453 120.400 -0.003 0.000 2.362 227 K HA 0.500 4.818 4.320 -0.002 0.000 0.245 227 K C -0.396 176.197 176.600 -0.011 0.000 1.040 227 K CA -0.335 55.944 56.287 -0.013 0.000 0.961 227 K CB 0.701 33.185 32.500 -0.027 0.000 1.252 227 K HN -0.076 nan 8.250 nan 0.000 0.503 228 T N 0.677 115.219 114.554 -0.019 0.000 2.861 228 T HA 0.225 4.574 4.350 -0.002 0.000 0.287 228 T C -0.779 173.899 174.700 -0.037 0.000 1.003 228 T CA -0.669 61.416 62.100 -0.025 0.000 0.977 228 T CB 1.602 70.457 68.868 -0.023 0.000 0.996 228 T HN 0.144 nan 8.240 nan 0.000 0.448 229 V N 5.173 125.055 119.914 -0.053 0.000 2.356 229 V HA 0.181 4.299 4.120 -0.002 0.000 0.258 229 V C 1.554 177.595 176.094 -0.088 0.000 1.065 229 V CA -0.260 61.995 62.300 -0.074 0.000 0.935 229 V CB 0.709 32.470 31.823 -0.103 0.000 1.061 229 V HN 0.725 nan 8.190 nan 0.000 0.484 230 K N 4.677 125.038 120.400 -0.066 0.000 2.007 230 K HA -0.010 4.309 4.320 -0.002 0.000 0.206 230 K C 0.770 177.326 176.600 -0.072 0.000 1.047 230 K CA 1.442 57.694 56.287 -0.059 0.000 0.937 230 K CB 0.239 32.715 32.500 -0.040 0.000 0.718 230 K HN 0.799 nan 8.250 nan 0.000 0.438 231 K N -0.758 119.598 120.400 -0.073 0.000 2.439 231 K HA 0.501 4.820 4.320 -0.002 0.000 0.260 231 K C -0.575 175.966 176.600 -0.099 0.000 1.032 231 K CA -0.815 55.424 56.287 -0.081 0.000 0.882 231 K CB 1.610 34.079 32.500 -0.052 0.000 1.420 231 K HN -0.161 nan 8.250 nan 0.000 0.455 232 I N 1.535 122.042 120.570 -0.105 0.000 2.439 232 I HA 0.295 4.464 4.170 -0.002 0.000 0.283 232 I C -0.940 175.078 176.117 -0.166 0.000 1.023 232 I CA -0.823 60.396 61.300 -0.136 0.000 1.100 232 I CB 1.741 39.657 38.000 -0.139 0.000 1.238 232 I HN 0.425 nan 8.210 nan 0.000 0.445 233 K N 5.661 125.972 120.400 -0.148 0.000 2.235 233 K HA 0.688 5.007 4.320 -0.002 0.000 0.266 233 K C -1.062 175.436 176.600 -0.171 0.000 0.980 233 K CA -0.728 55.478 56.287 -0.135 0.000 0.849 233 K CB 3.026 35.482 32.500 -0.074 0.000 1.098 233 K HN 0.262 nan 8.250 nan 0.000 0.445 234 V N 2.580 122.375 119.914 -0.198 0.000 2.444 234 V HA 0.345 4.463 4.120 -0.002 0.000 0.294 234 V C -0.503 175.541 176.094 -0.083 0.000 1.022 234 V CA -0.558 61.628 62.300 -0.191 0.000 0.850 234 V CB 1.469 33.088 31.823 -0.339 0.000 0.992 234 V HN 0.981 nan 8.190 nan 0.000 0.426 235 S N 3.654 119.333 115.700 -0.034 0.000 2.651 235 S HA 0.865 5.334 4.470 -0.002 0.000 0.279 235 S C -1.072 173.564 174.600 0.059 0.000 1.148 235 S CA -0.918 57.288 58.200 0.010 0.000 0.837 235 S CB 2.187 65.396 63.200 0.015 0.000 1.138 235 S HN 0.354 nan 8.310 nan 0.000 0.478 236 V N 1.184 121.156 119.914 0.096 0.000 2.448 236 V HA 0.583 4.701 4.120 -0.002 0.000 0.295 236 V C -0.288 175.932 176.094 0.210 0.000 1.025 236 V CA -0.630 61.787 62.300 0.196 0.000 0.859 236 V CB 1.391 33.341 31.823 0.212 0.000 0.988 236 V HN 0.828 nan 8.190 nan 0.000 0.431 237 R N 2.801 123.461 120.500 0.267 0.000 2.589 237 R HA 0.569 4.908 4.340 -0.002 0.000 0.293 237 R C -0.650 175.792 176.300 0.237 0.000 0.963 237 R CA -0.639 55.569 56.100 0.180 0.000 0.905 237 R CB 2.370 32.741 30.300 0.119 0.000 1.144 237 R HN 0.766 nan 8.270 nan 0.000 0.459 238 Q N 2.238 122.044 119.800 0.010 0.000 2.235 238 Q HA 0.316 4.654 4.340 -0.002 0.000 0.256 238 Q C -1.527 174.309 176.000 -0.273 0.000 0.951 238 Q CA -0.596 55.103 55.803 -0.174 0.000 0.890 238 Q CB 1.197 29.845 28.738 -0.150 0.000 1.279 238 Q HN 0.615 nan 8.270 nan 0.000 0.444 239 Y N 0.866 120.989 120.300 -0.294 0.000 2.327 239 Y HA 0.594 5.142 4.550 -0.003 0.000 0.325 239 Y C -0.514 175.301 175.900 -0.142 0.000 0.999 239 Y CA -0.887 57.121 58.100 -0.154 0.000 1.195 239 Y CB 2.164 40.542 38.460 -0.137 0.000 1.132 239 Y HN 0.675 nan 8.280 nan 0.000 0.455 240 A N 3.483 126.338 122.820 0.057 0.000 2.311 240 A HA 0.577 4.896 4.320 -0.002 0.000 0.306 240 A C -1.215 176.452 177.584 0.138 0.000 1.189 240 A CA -0.752 51.319 52.037 0.056 0.000 0.791 240 A CB 0.534 19.538 19.000 0.007 0.000 1.172 240 A HN 0.683 nan 8.150 nan 0.000 0.481 241 D N 4.046 124.507 120.400 0.100 0.000 2.440 241 D HA 0.256 4.895 4.640 -0.002 0.000 0.239 241 D C 0.091 176.452 176.300 0.101 0.000 1.084 241 D CA -0.289 53.777 54.000 0.110 0.000 0.843 241 D CB 1.545 42.383 40.800 0.062 0.000 1.097 241 D HN 0.362 nan 8.370 nan 0.000 0.531 242 I N 1.159 121.825 120.570 0.158 0.000 2.752 242 I HA -0.079 4.089 4.170 -0.002 0.000 0.289 242 I C 1.234 177.372 176.117 0.035 0.000 1.197 242 I CA 0.035 61.425 61.300 0.148 0.000 1.432 242 I CB 0.090 38.239 38.000 0.249 0.000 1.359 242 I HN 0.526 nan 8.210 nan 0.000 0.571 243 C N 6.010 125.272 119.300 -0.063 0.000 3.491 243 C HA 0.408 4.867 4.460 -0.002 0.000 0.298 243 C C 0.605 175.474 174.990 -0.202 0.000 1.424 243 C CA -0.378 58.569 59.018 -0.118 0.000 1.772 243 C CB -0.688 26.980 27.740 -0.121 0.000 2.447 243 C HN 0.550 nan 8.230 nan 0.000 0.670 244 L N 0.550 121.604 121.223 -0.282 0.000 2.385 244 L HA 0.480 4.818 4.340 -0.002 0.000 0.273 244 L C 0.491 177.214 176.870 -0.245 0.000 0.990 244 L CA -0.350 54.269 54.840 -0.369 0.000 0.821 244 L CB 1.695 43.306 42.059 -0.747 0.000 1.279 244 L HN 0.217 nan 8.230 nan 0.000 0.412 245 F N 2.164 121.794 119.950 -0.533 0.000 2.563 245 F HA -0.360 4.165 4.527 -0.003 0.000 0.667 245 F C 0.842 176.381 175.800 -0.434 0.000 0.490 245 F CA 1.775 59.407 58.000 -0.614 0.000 0.776 245 F CB -0.627 37.730 39.000 -1.072 0.000 1.646 245 F HN 0.532 nan 8.300 nan 0.000 0.262 246 S N 1.134 116.613 115.700 -0.368 0.000 2.235 246 S HA 0.477 4.945 4.470 -0.002 0.000 0.152 246 S C -0.165 174.387 174.600 -0.081 0.000 1.649 246 S CA 0.195 58.200 58.200 -0.326 0.000 1.277 246 S CB 0.307 63.291 63.200 -0.359 0.000 1.299 246 S HN 0.530 nan 8.310 nan 0.000 0.388 247 T N 3.138 117.635 114.554 -0.094 0.000 2.567 247 T HA 0.303 4.652 4.350 -0.002 0.000 0.218 247 T C 0.293 174.989 174.700 -0.006 0.000 1.017 247 T CA 1.483 63.558 62.100 -0.042 0.000 1.161 247 T CB -0.482 68.343 68.868 -0.072 0.000 1.010 247 T HN 1.654 nan 8.240 nan 0.000 0.447 248 A N 3.912 126.752 122.820 0.034 0.000 2.569 248 A HA 0.611 4.929 4.320 -0.002 0.000 0.292 248 A C -1.604 176.006 177.584 0.044 0.000 1.032 248 A CA -0.950 51.102 52.037 0.025 0.000 0.669 248 A CB 1.349 20.430 19.000 0.135 0.000 1.290 248 A HN 0.664 nan 8.150 nan 0.000 0.422 249 Q N 0.836 120.583 119.800 -0.087 0.000 2.483 249 Q HA 0.417 4.756 4.340 -0.002 0.000 0.245 249 Q C -1.955 173.970 176.000 -0.126 0.000 0.902 249 Q CA -0.275 55.522 55.803 -0.010 0.000 0.767 249 Q CB 1.661 30.396 28.738 -0.006 0.000 1.341 249 Q HN 0.616 nan 8.270 nan 0.000 0.453 250 Y N 1.117 121.399 120.300 -0.030 0.000 2.335 250 Y HA 0.361 4.909 4.550 -0.003 0.000 0.331 250 Y C 0.222 176.036 175.900 -0.143 0.000 1.094 250 Y CA -0.292 57.768 58.100 -0.068 0.000 1.253 250 Y CB 0.792 39.221 38.460 -0.052 0.000 1.203 250 Y HN 0.273 nan 8.280 nan 0.000 0.508 251 K N 2.227 122.565 120.400 -0.103 0.000 2.270 251 K HA 0.742 5.060 4.320 -0.002 0.000 0.255 251 K C -1.509 174.954 176.600 -0.228 0.000 0.936 251 K CA -0.472 55.611 56.287 -0.340 0.000 0.809 251 K CB 1.839 34.116 32.500 -0.372 0.000 1.131 251 K HN 0.734 nan 8.250 nan 0.000 0.427 252 C N 4.474 123.610 119.300 -0.274 0.000 3.146 252 C HA 0.445 4.904 4.460 -0.002 0.000 0.405 252 C C -2.887 172.054 174.990 -0.082 0.000 1.012 252 C CA -1.542 57.402 59.018 -0.122 0.000 1.217 252 C CB 1.232 28.946 27.740 -0.044 0.000 1.599 252 C HN 0.652 nan 8.230 nan 0.000 0.567 253 P HA 0.214 nan 4.420 nan 0.000 0.271 253 P C 0.296 177.622 177.300 0.043 0.000 1.216 253 P CA 0.303 63.413 63.100 0.017 0.000 0.771 253 P CB 0.957 32.663 31.700 0.009 0.000 0.864 254 V N -0.562 119.403 119.914 0.084 0.000 3.346 254 V HA 0.737 4.855 4.120 -0.002 0.000 0.309 254 V C 0.266 176.404 176.094 0.074 0.000 1.457 254 V CA -0.095 62.258 62.300 0.090 0.000 1.069 254 V CB -0.249 31.661 31.823 0.145 0.000 0.944 254 V HN 0.681 nan 8.190 nan 0.000 0.449 255 A N 0.190 123.049 122.820 0.065 0.000 2.594 255 A HA 0.817 5.136 4.320 -0.002 0.000 0.296 255 A C -1.198 176.405 177.584 0.032 0.000 1.056 255 A CA -0.367 51.697 52.037 0.044 0.000 0.693 255 A CB 1.940 20.965 19.000 0.041 0.000 1.278 255 A HN 0.378 nan 8.150 nan 0.000 0.408 256 Q N 0.696 120.507 119.800 0.020 0.000 2.380 256 Q HA 0.567 4.905 4.340 -0.002 0.000 0.245 256 Q C -2.167 173.838 176.000 0.008 0.000 0.893 256 Q CA -0.247 55.561 55.803 0.008 0.000 0.922 256 Q CB 2.185 30.927 28.738 0.008 0.000 1.432 256 Q HN 0.889 nan 8.270 nan 0.000 0.434 257 V N 3.304 123.217 119.914 -0.002 0.000 2.769 257 V HA 0.764 4.883 4.120 -0.002 0.000 0.312 257 V C -0.727 175.365 176.094 -0.004 0.000 1.061 257 V CA -0.433 61.879 62.300 0.020 0.000 0.931 257 V CB 1.983 33.837 31.823 0.053 0.000 1.010 257 V HN 0.808 nan 8.190 nan 0.000 0.433 258 E N 3.164 123.386 120.200 0.036 0.000 2.380 258 E HA 0.523 4.871 4.350 -0.002 0.000 0.281 258 E C -1.693 174.957 176.600 0.083 0.000 0.999 258 E CA -0.536 55.883 56.400 0.030 0.000 0.800 258 E CB 2.528 32.225 29.700 -0.005 0.000 1.228 258 E HN 0.700 nan 8.360 nan 0.000 0.436 259 Q N 0.716 120.587 119.800 0.119 0.000 3.017 259 Q HA 0.277 4.616 4.340 -0.002 0.000 0.299 259 Q C -1.125 174.915 176.000 0.067 0.000 1.046 259 Q CA -0.833 55.036 55.803 0.110 0.000 0.821 259 Q CB 1.165 30.002 28.738 0.164 0.000 1.481 259 Q HN 0.480 nan 8.270 nan 0.000 0.494 260 D N 1.412 121.846 120.400 0.057 0.000 2.558 260 D HA 0.047 4.685 4.640 -0.002 0.000 0.221 260 D C -1.186 175.131 176.300 0.028 0.000 1.143 260 D CA 0.217 54.235 54.000 0.029 0.000 1.010 260 D CB 0.078 40.894 40.800 0.026 0.000 1.068 260 D HN 0.298 nan 8.370 nan 0.000 0.511 261 D N 2.807 123.204 120.400 -0.004 0.000 2.481 261 D HA 0.252 4.891 4.640 -0.002 0.000 0.246 261 D C -0.340 175.824 176.300 -0.227 0.000 1.109 261 D CA -0.449 53.495 54.000 -0.093 0.000 0.845 261 D CB 1.720 42.500 40.800 -0.034 0.000 1.160 261 D HN 0.280 nan 8.370 nan 0.000 0.534 262 Q N 0.196 119.850 119.800 -0.243 0.000 2.348 262 Q HA 0.743 5.082 4.340 -0.002 0.000 0.271 262 Q C -0.835 174.997 176.000 -0.281 0.000 1.067 262 Q CA -0.935 54.741 55.803 -0.211 0.000 0.839 262 Q CB 2.969 31.646 28.738 -0.101 0.000 1.354 262 Q HN 0.146 nan 8.270 nan 0.000 0.447 263 V N 0.774 120.564 119.914 -0.206 0.000 2.569 263 V HA 0.518 4.637 4.120 -0.002 0.000 0.301 263 V C -0.665 175.398 176.094 -0.051 0.000 1.044 263 V CA -0.847 61.369 62.300 -0.140 0.000 0.874 263 V CB 1.875 33.598 31.823 -0.166 0.000 1.002 263 V HN 0.754 nan 8.190 nan 0.000 0.424 264 S N 5.819 121.513 115.700 -0.011 0.000 2.652 264 S HA 0.542 5.011 4.470 -0.002 0.000 0.270 264 S C -2.470 172.139 174.600 0.016 0.000 1.243 264 S CA -1.021 57.180 58.200 0.002 0.000 0.999 264 S CB 1.216 64.422 63.200 0.010 0.000 0.973 264 S HN 0.650 nan 8.310 nan 0.000 0.544 265 P HA 0.057 nan 4.420 nan 0.000 0.268 265 P C 0.229 177.548 177.300 0.032 0.000 1.205 265 P CA 0.532 63.647 63.100 0.024 0.000 0.771 265 P CB 0.481 32.191 31.700 0.017 0.000 0.858 266 S N 0.174 115.899 115.700 0.043 0.000 3.641 266 S HA -0.143 4.326 4.470 -0.002 0.000 0.346 266 S C 0.066 174.696 174.600 0.050 0.000 1.074 266 S CA 0.996 59.224 58.200 0.046 0.000 1.026 266 S CB -2.600 60.621 63.200 0.035 0.000 0.908 266 S HN 0.515 nan 8.310 nan 0.000 0.479 267 S N -0.090 115.645 115.700 0.058 0.000 2.776 267 S HA 0.934 5.403 4.470 -0.002 0.000 0.306 267 S C -0.077 174.574 174.600 0.085 0.000 1.114 267 S CA -0.322 57.918 58.200 0.066 0.000 0.973 267 S CB 1.936 65.174 63.200 0.063 0.000 1.250 267 S HN 0.611 nan 8.310 nan 0.000 0.549 268 T N 1.338 115.945 114.554 0.089 0.000 2.982 268 T HA 0.583 4.932 4.350 -0.002 0.000 0.321 268 T C -1.846 172.897 174.700 0.072 0.000 1.229 268 T CA -0.403 61.740 62.100 0.072 0.000 1.044 268 T CB 1.054 69.968 68.868 0.076 0.000 1.184 268 T HN 0.470 nan 8.240 nan 0.000 0.477 269 F N 2.983 122.803 119.950 -0.218 0.000 2.608 269 F HA 0.708 5.233 4.527 -0.003 0.000 0.309 269 F C -0.935 174.680 175.800 -0.309 0.000 1.103 269 F CA -0.655 57.234 58.000 -0.185 0.000 0.954 269 F CB 1.172 40.123 39.000 -0.082 0.000 1.267 269 F HN 0.969 nan 8.300 nan 0.000 0.444 270 C N 4.705 123.371 119.300 -1.057 0.000 3.239 270 C HA 0.945 5.404 4.460 -0.002 0.000 0.317 270 C C -1.403 173.092 174.990 -0.825 0.000 1.310 270 C CA -0.745 57.862 59.018 -0.685 0.000 1.371 270 C CB 1.348 28.890 27.740 -0.330 0.000 1.714 270 C HN 1.320 nan 8.230 nan 0.000 0.473 271 K N 1.656 121.810 120.400 -0.410 0.000 2.818 271 K HA 0.571 4.890 4.320 -0.002 0.000 0.287 271 K C -2.312 174.158 176.600 -0.218 0.000 1.061 271 K CA -0.544 55.518 56.287 -0.376 0.000 0.858 271 K CB 1.535 33.749 32.500 -0.476 0.000 1.456 271 K HN 0.893 nan 8.250 nan 0.000 0.364 272 V N 3.216 122.951 119.914 -0.300 0.000 2.444 272 V HA 0.453 4.572 4.120 -0.002 0.000 0.294 272 V C -1.247 174.670 176.094 -0.294 0.000 1.022 272 V CA -0.636 61.563 62.300 -0.168 0.000 0.850 272 V CB 1.000 32.773 31.823 -0.085 0.000 0.992 272 V HN 0.596 nan 8.190 nan 0.000 0.426 273 Y N 1.692 122.001 120.300 0.016 0.000 2.334 273 Y HA 0.535 5.083 4.550 -0.002 0.000 0.328 273 Y C 0.911 176.807 175.900 -0.006 0.000 1.130 273 Y CA -0.533 57.575 58.100 0.013 0.000 1.163 273 Y CB 1.659 40.132 38.460 0.022 0.000 1.207 273 Y HN 0.486 nan 8.280 nan 0.000 0.471 274 T N 5.033 119.653 114.554 0.111 0.000 2.758 274 T HA 0.527 4.876 4.350 -0.002 0.000 0.285 274 T C -0.982 173.748 174.700 0.050 0.000 0.981 274 T CA -0.422 61.711 62.100 0.054 0.000 0.965 274 T CB 0.411 69.297 68.868 0.029 0.000 0.927 274 T HN 0.494 nan 8.240 nan 0.000 0.448 275 I N 2.985 123.555 120.570 -0.000 0.000 2.545 275 I HA 0.543 4.712 4.170 -0.002 0.000 0.292 275 I C -0.877 175.203 176.117 -0.063 0.000 1.040 275 I CA -0.206 61.080 61.300 -0.023 0.000 1.068 275 I CB 1.931 39.907 38.000 -0.041 0.000 1.251 275 I HN 0.536 nan 8.210 nan 0.000 0.424 276 T N 7.427 121.964 114.554 -0.030 0.000 2.847 276 T HA 0.469 4.817 4.350 -0.002 0.000 0.291 276 T C -2.725 171.971 174.700 -0.006 0.000 0.998 276 T CA -1.081 61.003 62.100 -0.027 0.000 0.967 276 T CB 1.307 70.177 68.868 0.004 0.000 0.954 276 T HN 0.368 nan 8.240 nan 0.000 0.441 277 P HA 0.466 nan 4.420 nan 0.000 0.284 277 P C -1.054 176.274 177.300 0.046 0.000 1.343 277 P CA -0.412 62.705 63.100 0.028 0.000 0.826 277 P CB 0.519 32.236 31.700 0.027 0.000 0.956 278 L N 4.081 125.331 121.223 0.045 0.000 2.409 278 L HA 0.260 4.599 4.340 -0.002 0.000 0.272 278 L C 1.585 178.476 176.870 0.035 0.000 0.980 278 L CA -1.006 53.858 54.840 0.040 0.000 0.826 278 L CB 2.475 44.553 42.059 0.031 0.000 1.268 278 L HN 0.134 nan 8.230 nan 0.000 0.407 279 L N 2.700 123.937 121.223 0.024 0.000 2.189 279 L HA -0.211 4.128 4.340 -0.002 0.000 0.214 279 L C 2.403 179.281 176.870 0.013 0.000 1.097 279 L CA 2.443 57.293 54.840 0.018 0.000 0.764 279 L CB -0.234 41.823 42.059 -0.004 0.000 0.900 279 L HN 0.866 nan 8.230 nan 0.000 0.436 280 S N -1.528 114.179 115.700 0.010 0.000 2.453 280 S HA -0.108 4.360 4.470 -0.002 0.000 0.231 280 S C 1.483 176.092 174.600 0.014 0.000 1.005 280 S CA 1.110 59.316 58.200 0.010 0.000 0.949 280 S CB -0.863 62.343 63.200 0.010 0.000 0.774 280 S HN 0.681 nan 8.310 nan 0.000 0.510 281 N N 1.862 120.573 118.700 0.018 0.000 2.313 281 N HA 0.218 4.957 4.740 -0.002 0.000 0.207 281 N C -0.859 174.662 175.510 0.019 0.000 1.141 281 N CA -0.105 52.956 53.050 0.019 0.000 0.830 281 N CB 0.152 38.652 38.487 0.022 0.000 1.008 281 N HN 0.399 nan 8.380 nan 0.000 0.481 282 N N 0.596 119.307 118.700 0.018 0.000 2.483 282 N HA 0.202 4.941 4.740 -0.002 0.000 0.267 282 N C 0.302 175.818 175.510 0.010 0.000 0.998 282 N CA -0.284 52.776 53.050 0.016 0.000 0.918 282 N CB 1.878 40.378 38.487 0.021 0.000 1.215 282 N HN 0.098 nan 8.380 nan 0.000 0.500 283 R N 0.594 121.099 120.500 0.008 0.000 2.070 283 R HA 0.012 4.350 4.340 -0.002 0.000 0.227 283 R C 0.240 176.541 176.300 0.002 0.000 1.147 283 R CA 0.892 56.994 56.100 0.004 0.000 0.924 283 R CB 0.085 30.387 30.300 0.004 0.000 0.827 283 R HN 0.495 nan 8.270 nan 0.000 0.431 284 E N 2.113 122.315 120.200 0.003 0.000 2.217 284 E HA -0.055 4.293 4.350 -0.002 0.000 0.279 284 E C 0.865 177.465 176.600 -0.000 0.000 1.068 284 E CA 0.005 56.405 56.400 0.000 0.000 0.882 284 E CB 1.320 31.021 29.700 0.002 0.000 1.039 284 E HN 0.148 nan 8.360 nan 0.000 0.418 285 K N 5.450 125.845 120.400 -0.008 0.000 2.074 285 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 285 K C 0.876 177.470 176.600 -0.009 0.000 1.048 285 K CA 0.856 57.135 56.287 -0.014 0.000 0.926 285 K CB 0.007 32.489 32.500 -0.030 0.000 0.713 285 K HN 0.530 nan 8.250 nan 0.000 0.444 286 R N -0.490 120.009 120.500 -0.001 0.000 3.623 286 R HA -0.196 4.143 4.340 -0.002 0.000 0.562 286 R C 0.361 176.666 176.300 0.009 0.000 0.241 286 R CA 1.860 57.970 56.100 0.018 0.000 1.741 286 R CB -1.700 28.617 30.300 0.029 0.000 0.937 286 R HN 0.578 nan 8.270 nan 0.000 0.594 287 G N 1.511 110.354 108.800 0.071 0.000 3.101 287 G HA2 0.376 4.334 3.960 -0.002 0.000 0.272 287 G HA3 0.376 4.334 3.960 -0.002 0.000 0.272 287 G C -0.357 174.480 174.900 -0.105 0.000 0.801 287 G CA -0.358 44.743 45.100 0.003 0.000 1.978 287 G HN 0.214 nan 8.290 nan 0.000 0.591 288 L N 1.158 122.309 121.223 -0.120 0.000 2.334 288 L HA 0.770 5.109 4.340 -0.002 0.000 0.270 288 L C 0.387 177.185 176.870 -0.121 0.000 1.018 288 L CA -0.920 53.870 54.840 -0.083 0.000 0.811 288 L CB 1.950 43.992 42.059 -0.028 0.000 1.271 288 L HN 0.295 nan 8.230 nan 0.000 0.443 289 A N 4.271 127.050 122.820 -0.067 0.000 2.273 289 A HA 0.636 4.954 4.320 -0.002 0.000 0.320 289 A C -0.565 177.029 177.584 0.017 0.000 1.358 289 A CA -0.486 51.524 52.037 -0.045 0.000 0.910 289 A CB -0.288 18.691 19.000 -0.035 0.000 1.159 289 A HN 0.624 nan 8.150 nan 0.000 0.526 290 L N 1.126 122.350 121.223 0.002 0.000 2.440 290 L HA 0.428 4.767 4.340 -0.002 0.000 0.262 290 L C 0.809 177.703 176.870 0.041 0.000 1.072 290 L CA -0.781 54.072 54.840 0.022 0.000 0.798 290 L CB 0.885 42.940 42.059 -0.006 0.000 1.307 290 L HN 0.803 nan 8.230 nan 0.000 0.475 291 D N -1.358 119.065 120.400 0.039 0.000 2.363 291 D HA 0.291 4.930 4.640 -0.002 0.000 0.214 291 D C 0.269 176.592 176.300 0.039 0.000 1.093 291 D CA -0.005 54.024 54.000 0.048 0.000 0.837 291 D CB 0.895 41.723 40.800 0.047 0.000 0.948 291 D HN 0.603 nan 8.370 nan 0.000 0.507 292 G N -0.463 108.356 108.800 0.031 0.000 2.441 292 G HA2 0.257 4.216 3.960 -0.002 0.000 0.294 292 G HA3 0.257 4.216 3.960 -0.002 0.000 0.294 292 G C -1.260 173.640 174.900 -0.000 0.000 1.393 292 G CA -1.091 44.035 45.100 0.044 0.000 0.796 292 G HN -0.057 nan 8.290 nan 0.000 0.494 293 K N 0.625 121.006 120.400 -0.033 0.000 2.530 293 K HA -0.013 4.305 4.320 -0.002 0.000 0.280 293 K C 1.437 177.934 176.600 -0.172 0.000 1.004 293 K CA -0.429 55.748 56.287 -0.182 0.000 1.071 293 K CB 1.070 33.296 32.500 -0.456 0.000 0.876 293 K HN 0.455 nan 8.250 nan 0.000 0.487 294 L N 5.190 126.329 121.223 -0.140 0.000 2.043 294 L HA -0.271 4.067 4.340 -0.002 0.000 0.212 294 L C 2.033 178.847 176.870 -0.094 0.000 1.075 294 L CA 2.035 56.819 54.840 -0.095 0.000 0.752 294 L CB -0.540 41.469 42.059 -0.083 0.000 0.891 294 L HN 0.725 nan 8.230 nan 0.000 0.432 295 K N -1.880 118.421 120.400 -0.165 0.000 2.283 295 K HA -0.117 4.201 4.320 -0.002 0.000 0.202 295 K C 0.163 176.767 176.600 0.007 0.000 1.048 295 K CA 0.638 56.863 56.287 -0.103 0.000 0.948 295 K CB -0.678 31.744 32.500 -0.131 0.000 0.742 295 K HN 0.299 nan 8.250 nan 0.000 0.458 296 H N 2.432 121.489 119.070 -0.021 0.000 2.767 296 H HA 0.096 4.651 4.556 -0.003 0.000 0.316 296 H C 0.599 175.910 175.328 -0.029 0.000 1.059 296 H CA -0.309 55.722 56.048 -0.028 0.000 1.461 296 H CB 1.107 30.847 29.762 -0.036 0.000 1.475 296 H HN 0.268 nan 8.280 nan 0.000 0.531 297 E N 1.713 121.969 120.200 0.094 0.000 2.130 297 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 297 E C 0.814 177.425 176.600 0.018 0.000 0.998 297 E CA 1.452 57.874 56.400 0.036 0.000 0.806 297 E CB 0.198 29.907 29.700 0.014 0.000 0.738 297 E HN 0.671 nan 8.360 nan 0.000 0.459 298 D N 0.513 120.916 120.400 0.006 0.000 2.336 298 D HA -0.043 4.596 4.640 -0.002 0.000 0.229 298 D C 0.222 176.523 176.300 0.000 0.000 1.061 298 D CA 0.252 54.244 54.000 -0.013 0.000 0.875 298 D CB -0.273 40.493 40.800 -0.056 0.000 0.904 298 D HN -0.134 nan 8.370 nan 0.000 0.525 299 T N 1.376 115.943 114.554 0.021 0.000 2.913 299 T HA 0.251 4.600 4.350 -0.002 0.000 0.297 299 T C 0.268 174.941 174.700 -0.044 0.000 1.029 299 T CA -0.360 61.742 62.100 0.004 0.000 1.104 299 T CB 0.993 69.876 68.868 0.024 0.000 0.964 299 T HN 0.109 nan 8.240 nan 0.000 0.532 300 N N 0.984 119.629 118.700 -0.092 0.000 2.509 300 N HA 0.417 5.155 4.740 -0.002 0.000 0.280 300 N C -0.550 174.889 175.510 -0.119 0.000 1.306 300 N CA -0.800 52.123 53.050 -0.211 0.000 0.782 300 N CB 1.460 39.593 38.487 -0.590 0.000 1.493 300 N HN 0.394 nan 8.380 nan 0.000 0.498 301 L N 1.255 122.434 121.223 -0.072 0.000 2.514 301 L HA 0.108 4.447 4.340 -0.002 0.000 0.280 301 L C 1.151 178.140 176.870 0.197 0.000 1.223 301 L CA -0.239 54.666 54.840 0.108 0.000 0.864 301 L CB 0.003 42.192 42.059 0.217 0.000 1.118 301 L HN 0.557 nan 8.230 nan 0.000 0.494 302 A N 2.744 125.700 122.820 0.227 0.000 2.511 302 A HA 0.238 4.556 4.320 -0.002 0.000 0.242 302 A C 0.629 178.438 177.584 0.376 0.000 1.069 302 A CA -0.219 51.962 52.037 0.239 0.000 0.763 302 A CB 0.011 19.102 19.000 0.151 0.000 1.001 302 A HN 0.799 nan 8.150 nan 0.000 0.498 303 S N 3.181 119.080 115.700 0.332 0.000 2.549 303 S HA 0.281 4.749 4.470 -0.002 0.000 0.283 303 S C 0.492 175.230 174.600 0.230 0.000 1.320 303 S CA -0.161 58.205 58.200 0.277 0.000 1.058 303 S CB 0.320 63.641 63.200 0.200 0.000 0.882 303 S HN 0.820 nan 8.310 nan 0.000 0.498 304 S N 2.295 118.142 115.700 0.245 0.000 2.593 304 S HA 0.110 4.579 4.470 -0.002 0.000 0.303 304 S C 0.829 175.473 174.600 0.073 0.000 1.267 304 S CA 0.531 58.819 58.200 0.146 0.000 1.047 304 S CB -0.172 63.080 63.200 0.086 0.000 0.777 304 S HN 1.043 nan 8.310 nan 0.000 0.498 305 T N 2.173 116.750 114.554 0.038 0.000 2.799 305 T HA 0.522 4.871 4.350 -0.002 0.000 0.286 305 T C -0.164 174.546 174.700 0.017 0.000 0.973 305 T CA -0.845 61.275 62.100 0.034 0.000 1.035 305 T CB 0.413 69.298 68.868 0.028 0.000 0.932 305 T HN 0.316 nan 8.240 nan 0.000 0.469 306 I N 5.468 126.051 120.570 0.021 0.000 2.496 306 I HA 0.135 4.303 4.170 -0.002 0.000 0.285 306 I C 1.688 177.810 176.117 0.009 0.000 1.080 306 I CA 0.314 61.620 61.300 0.010 0.000 1.404 306 I CB 1.232 39.241 38.000 0.015 0.000 1.403 306 I HN 0.729 nan 8.210 nan 0.000 0.539 307 V N 7.010 126.924 119.914 0.001 0.000 2.428 307 V HA -0.436 3.683 4.120 -0.002 0.000 0.275 307 V C 1.380 177.478 176.094 0.007 0.000 1.192 307 V CA 2.913 65.214 62.300 0.000 0.000 1.131 307 V CB -0.777 31.045 31.823 -0.001 0.000 0.769 307 V HN 1.035 nan 8.190 nan 0.000 0.457 308 K N -2.261 118.148 120.400 0.015 0.000 3.118 308 K HA -0.125 4.194 4.320 -0.002 0.000 0.232 308 K C 0.554 177.171 176.600 0.028 0.000 1.349 308 K CA 0.603 56.903 56.287 0.021 0.000 0.791 308 K CB -1.147 31.362 32.500 0.015 0.000 2.044 308 K HN 0.741 nan 8.250 nan 0.000 0.555 309 E N -2.210 118.008 120.200 0.030 0.000 3.287 309 E HA -0.336 4.013 4.350 -0.002 0.000 0.405 309 E C 1.047 177.667 176.600 0.034 0.000 1.541 309 E CA 1.987 58.408 56.400 0.036 0.000 1.405 309 E CB -1.671 28.056 29.700 0.046 0.000 1.576 309 E HN 0.435 nan 8.360 nan 0.000 0.474 310 G N -0.178 108.645 108.800 0.039 0.000 2.945 310 G HA2 0.509 4.468 3.960 -0.002 0.000 0.225 310 G HA3 0.509 4.468 3.960 -0.002 0.000 0.225 310 G C 1.178 176.100 174.900 0.037 0.000 1.046 310 G CA 1.018 46.141 45.100 0.038 0.000 0.842 310 G HN 0.665 nan 8.290 nan 0.000 0.543 311 A N 0.308 123.151 122.820 0.039 0.000 1.942 311 A HA 0.433 4.752 4.320 -0.002 0.000 0.209 311 A C 0.938 178.538 177.584 0.027 0.000 1.214 311 A CA 1.028 53.088 52.037 0.038 0.000 0.686 311 A CB 0.032 19.061 19.000 0.048 0.000 0.871 311 A HN 0.297 nan 8.150 nan 0.000 0.460 312 N N -2.151 116.563 118.700 0.023 0.000 6.584 312 N HA -0.141 4.598 4.740 -0.002 0.000 0.411 312 N C -0.046 175.466 175.510 0.003 0.000 0.981 312 N CA 1.180 54.237 53.050 0.012 0.000 1.762 312 N CB -0.560 37.934 38.487 0.010 0.000 0.760 312 N HN 0.637 nan 8.380 nan 0.000 0.447 313 K N -0.658 119.738 120.400 -0.006 0.000 2.040 313 K HA -0.235 4.083 4.320 -0.002 0.000 0.785 313 K C 1.315 177.894 176.600 -0.035 0.000 2.042 313 K CA 0.927 57.204 56.287 -0.017 0.000 1.245 313 K CB -1.023 31.471 32.500 -0.011 0.000 2.317 313 K HN 0.852 nan 8.250 nan 0.000 0.323 314 E N 0.726 120.898 120.200 -0.047 0.000 2.108 314 E HA -0.226 4.122 4.350 -0.002 0.000 0.203 314 E C 1.377 177.912 176.600 -0.109 0.000 1.022 314 E CA 2.200 58.549 56.400 -0.084 0.000 0.823 314 E CB -0.352 29.304 29.700 -0.072 0.000 0.744 314 E HN 0.316 nan 8.360 nan 0.000 0.456 315 V N 1.391 121.266 119.914 -0.064 0.000 3.467 315 V HA -0.131 3.987 4.120 -0.002 0.000 0.275 315 V C 1.737 177.809 176.094 -0.037 0.000 1.230 315 V CA 0.987 63.259 62.300 -0.047 0.000 1.196 315 V CB -0.613 31.209 31.823 -0.001 0.000 0.884 315 V HN 0.298 nan 8.190 nan 0.000 0.548 316 L N -0.997 120.194 121.223 -0.054 0.000 2.585 316 L HA 0.349 4.687 4.340 -0.002 0.000 0.226 316 L C 1.940 178.778 176.870 -0.055 0.000 1.113 316 L CA 0.687 55.514 54.840 -0.021 0.000 0.876 316 L CB -0.257 41.801 42.059 -0.000 0.000 1.072 316 L HN 0.468 nan 8.230 nan 0.000 0.468 317 G N 1.876 110.542 108.800 -0.223 0.000 5.206 317 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.328 317 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.328 317 G C 0.203 175.000 174.900 -0.171 0.000 1.382 317 G CA 0.615 45.421 45.100 -0.491 0.000 0.994 317 G HN 0.308 nan 8.290 nan 0.000 0.800 318 I N -0.117 120.493 120.570 0.067 0.000 2.707 318 I HA 0.791 4.959 4.170 -0.002 0.000 0.309 318 I C -0.213 175.930 176.117 0.043 0.000 1.001 318 I CA -1.176 60.176 61.300 0.087 0.000 1.129 318 I CB 1.699 39.785 38.000 0.143 0.000 1.308 318 I HN 0.361 nan 8.210 nan 0.000 0.466 319 L N 6.895 128.137 121.223 0.032 0.000 2.637 319 L HA 0.416 4.755 4.340 -0.002 0.000 0.241 319 L C -0.598 176.269 176.870 -0.006 0.000 1.398 319 L CA -0.422 54.425 54.840 0.010 0.000 0.895 319 L CB 0.588 42.648 42.059 0.002 0.000 1.183 319 L HN 0.534 nan 8.230 nan 0.000 0.497 320 V N 1.340 121.245 119.914 -0.015 0.000 2.843 320 V HA 0.500 4.619 4.120 -0.002 0.000 0.305 320 V C 0.710 176.721 176.094 -0.139 0.000 1.065 320 V CA 0.075 62.324 62.300 -0.085 0.000 1.116 320 V CB 1.341 33.134 31.823 -0.050 0.000 0.968 320 V HN 0.822 nan 8.190 nan 0.000 0.487 321 S N 3.136 118.644 115.700 -0.319 0.000 2.565 321 S HA 0.666 5.135 4.470 -0.002 0.000 0.274 321 S C -1.740 172.551 174.600 -0.516 0.000 1.144 321 S CA -0.761 57.261 58.200 -0.298 0.000 0.849 321 S CB 1.149 64.240 63.200 -0.181 0.000 1.103 321 S HN 0.451 nan 8.310 nan 0.000 0.455 322 Y N 0.724 120.849 120.300 -0.291 0.000 2.570 322 Y HA 0.845 5.393 4.550 -0.002 0.000 0.345 322 Y C 0.357 176.004 175.900 -0.422 0.000 1.014 322 Y CA -0.867 56.988 58.100 -0.409 0.000 1.063 322 Y CB 2.121 40.044 38.460 -0.895 0.000 1.272 322 Y HN 0.838 nan 8.280 nan 0.000 0.477 323 R N 0.259 120.802 120.500 0.072 0.000 2.584 323 R HA 0.633 4.972 4.340 -0.002 0.000 0.276 323 R C -1.921 174.612 176.300 0.387 0.000 1.046 323 R CA -0.691 55.522 56.100 0.188 0.000 0.906 323 R CB 2.194 32.546 30.300 0.087 0.000 1.215 323 R HN 0.477 nan 8.270 nan 0.000 0.449 324 V N 3.034 123.179 119.914 0.386 0.000 2.607 324 V HA 0.348 4.467 4.120 -0.002 0.000 0.289 324 V C -0.106 176.069 176.094 0.135 0.000 1.053 324 V CA -0.234 62.198 62.300 0.220 0.000 0.996 324 V CB 1.533 33.410 31.823 0.090 0.000 0.995 324 V HN 0.588 nan 8.190 nan 0.000 0.476 325 K N 3.531 123.986 120.400 0.092 0.000 2.376 325 K HA 0.666 4.985 4.320 -0.002 0.000 0.257 325 K C -1.641 174.960 176.600 0.001 0.000 0.939 325 K CA -0.537 55.781 56.287 0.052 0.000 0.809 325 K CB 1.919 34.457 32.500 0.062 0.000 1.121 325 K HN 0.453 nan 8.250 nan 0.000 0.425 326 V N 4.817 124.724 119.914 -0.012 0.000 2.357 326 V HA 0.345 4.463 4.120 -0.002 0.000 0.284 326 V C -0.520 175.549 176.094 -0.042 0.000 1.018 326 V CA -0.686 61.584 62.300 -0.050 0.000 0.841 326 V CB 1.157 32.960 31.823 -0.032 0.000 0.991 326 V HN 0.729 nan 8.190 nan 0.000 0.437 327 K N 5.377 125.741 120.400 -0.059 0.000 2.345 327 K HA 0.700 5.019 4.320 -0.002 0.000 0.255 327 K C -1.365 175.202 176.600 -0.055 0.000 0.934 327 K CA -0.720 55.542 56.287 -0.042 0.000 0.801 327 K CB 1.620 34.102 32.500 -0.030 0.000 1.137 327 K HN 0.622 nan 8.250 nan 0.000 0.424 328 L N 4.809 126.010 121.223 -0.036 0.000 2.264 328 L HA 0.343 4.682 4.340 -0.002 0.000 0.287 328 L C -0.389 176.461 176.870 -0.032 0.000 1.039 328 L CA -1.256 53.558 54.840 -0.043 0.000 0.829 328 L CB 1.390 43.430 42.059 -0.030 0.000 1.211 328 L HN 0.355 nan 8.230 nan 0.000 0.427 329 V N 4.253 124.142 119.914 -0.042 0.000 2.655 329 V HA 0.126 4.245 4.120 -0.002 0.000 0.300 329 V C 0.377 176.451 176.094 -0.033 0.000 1.044 329 V CA -0.182 62.099 62.300 -0.032 0.000 1.095 329 V CB 1.425 33.227 31.823 -0.036 0.000 0.952 329 V HN 0.437 nan 8.190 nan 0.000 0.485 330 V N 3.923 123.823 119.914 -0.023 0.000 2.531 330 V HA 0.287 4.405 4.120 -0.002 0.000 0.301 330 V C 0.779 176.858 176.094 -0.025 0.000 1.034 330 V CA 0.009 62.293 62.300 -0.026 0.000 0.865 330 V CB 1.584 33.392 31.823 -0.025 0.000 0.995 330 V HN 0.924 nan 8.190 nan 0.000 0.424 331 S N 3.209 118.893 115.700 -0.026 0.000 2.361 331 S HA -0.136 4.332 4.470 -0.002 0.000 0.214 331 S C 1.756 176.344 174.600 -0.020 0.000 1.034 331 S CA 1.578 59.765 58.200 -0.022 0.000 1.025 331 S CB -0.165 63.022 63.200 -0.022 0.000 0.996 331 S HN 0.749 nan 8.310 nan 0.000 0.422 332 R N 1.063 121.550 120.500 -0.022 0.000 2.395 332 R HA 0.198 4.537 4.340 -0.002 0.000 0.203 332 R C 0.695 176.981 176.300 -0.023 0.000 1.076 332 R CA 0.695 56.782 56.100 -0.021 0.000 1.059 332 R CB -0.753 29.534 30.300 -0.022 0.000 0.860 332 R HN 0.552 nan 8.270 nan 0.000 0.476 333 G N -2.327 106.459 108.800 -0.023 0.000 2.663 333 G HA2 0.324 4.282 3.960 -0.002 0.000 0.686 333 G HA3 0.324 4.282 3.960 -0.002 0.000 0.686 333 G C -0.194 174.692 174.900 -0.024 0.000 1.246 333 G CA -0.525 44.564 45.100 -0.018 0.000 0.795 333 G HN 0.734 nan 8.290 nan 0.000 0.627 334 G N 0.348 109.147 108.800 -0.003 0.000 3.409 334 G HA2 0.401 4.360 3.960 -0.002 0.000 0.686 334 G HA3 0.401 4.360 3.960 -0.002 0.000 0.686 334 G C -0.780 174.144 174.900 0.039 0.000 1.017 334 G CA 0.331 45.445 45.100 0.023 0.000 0.854 334 G HN 1.238 nan 8.290 nan 0.000 0.508 335 D N 0.723 121.164 120.400 0.069 0.000 2.256 335 D HA 0.508 5.147 4.640 -0.002 0.000 0.240 335 D C 0.499 176.852 176.300 0.089 0.000 1.062 335 D CA -0.271 53.763 54.000 0.056 0.000 0.832 335 D CB 1.986 42.800 40.800 0.023 0.000 1.135 335 D HN 0.402 nan 8.370 nan 0.000 0.484 336 V N 2.026 121.990 119.914 0.084 0.000 2.465 336 V HA 0.528 4.646 4.120 -0.002 0.000 0.279 336 V C 0.422 176.526 176.094 0.017 0.000 1.045 336 V CA -0.030 62.316 62.300 0.077 0.000 0.938 336 V CB 1.307 33.184 31.823 0.090 0.000 0.986 336 V HN 0.489 nan 8.190 nan 0.000 0.467 337 S N 2.340 118.038 115.700 -0.003 0.000 2.661 337 S HA 0.901 5.370 4.470 -0.002 0.000 0.285 337 S C -0.731 173.855 174.600 -0.024 0.000 1.138 337 S CA -0.575 57.617 58.200 -0.013 0.000 0.855 337 S CB 2.307 65.504 63.200 -0.006 0.000 1.136 337 S HN 0.930 nan 8.310 nan 0.000 0.484 338 V N -0.927 118.978 119.914 -0.016 0.000 3.147 338 V HA 0.757 4.876 4.120 -0.002 0.000 0.306 338 V C -1.602 174.497 176.094 0.007 0.000 1.209 338 V CA -0.827 61.465 62.300 -0.013 0.000 1.023 338 V CB 1.978 33.789 31.823 -0.020 0.000 1.059 338 V HN 0.859 nan 8.190 nan 0.000 0.435 339 E N 1.724 121.930 120.200 0.011 0.000 2.234 339 E HA 0.714 5.062 4.350 -0.002 0.000 0.266 339 E C -1.792 174.828 176.600 0.033 0.000 0.877 339 E CA -0.695 55.723 56.400 0.030 0.000 0.758 339 E CB 2.533 32.247 29.700 0.023 0.000 1.170 339 E HN 0.669 nan 8.360 nan 0.000 0.415 340 L N 4.508 125.773 121.223 0.069 0.000 2.342 340 L HA 0.428 4.767 4.340 -0.002 0.000 0.276 340 L C -2.522 174.437 176.870 0.149 0.000 0.997 340 L CA -1.895 52.998 54.840 0.089 0.000 0.838 340 L CB 1.374 43.487 42.059 0.090 0.000 1.224 340 L HN 0.253 nan 8.230 nan 0.000 0.416 341 P HA 0.380 nan 4.420 nan 0.000 0.280 341 P C -1.162 176.247 177.300 0.182 0.000 1.244 341 P CA -0.232 62.910 63.100 0.069 0.000 0.784 341 P CB 0.704 32.389 31.700 -0.024 0.000 0.913 342 F N 1.497 121.475 119.950 0.045 0.000 2.662 342 F HA 0.744 5.269 4.527 -0.002 0.000 0.312 342 F C -1.550 174.298 175.800 0.080 0.000 1.113 342 F CA -1.589 56.449 58.000 0.064 0.000 0.951 342 F CB 1.013 40.046 39.000 0.055 0.000 1.344 342 F HN 0.215 nan 8.300 nan 0.000 0.462 343 V N 3.711 123.739 119.914 0.189 0.000 2.513 343 V HA 0.637 4.756 4.120 -0.002 0.000 0.299 343 V C -1.774 174.386 176.094 0.110 0.000 1.035 343 V CA -0.784 61.534 62.300 0.030 0.000 0.889 343 V CB 1.665 33.488 31.823 -0.000 0.000 0.988 343 V HN 0.998 nan 8.190 nan 0.000 0.440 344 L N 7.640 128.848 121.223 -0.025 0.000 2.318 344 L HA 0.537 4.875 4.340 -0.002 0.000 0.277 344 L C -0.720 176.043 176.870 -0.178 0.000 1.008 344 L CA -0.419 54.367 54.840 -0.091 0.000 0.846 344 L CB 1.531 43.410 42.059 -0.300 0.000 1.220 344 L HN 0.717 nan 8.230 nan 0.000 0.423 345 M N 2.052 121.476 119.600 -0.293 0.000 2.573 345 M HA 0.282 4.761 4.480 -0.002 0.000 0.309 345 M C -0.318 175.855 176.300 -0.213 0.000 1.202 345 M CA -0.759 54.413 55.300 -0.212 0.000 0.975 345 M CB 0.991 33.455 32.600 -0.226 0.000 1.600 345 M HN 0.452 nan 8.290 nan 0.000 0.479 346 H N 1.923 120.956 119.070 -0.061 0.000 2.886 346 H HA 0.196 4.751 4.556 -0.002 0.000 0.329 346 H C -2.273 173.274 175.328 0.366 0.000 1.044 346 H CA -0.442 55.687 56.048 0.135 0.000 1.456 346 H CB 0.296 30.181 29.762 0.205 0.000 1.464 346 H HN 0.161 nan 8.280 nan 0.000 0.573 347 P HA 0.051 nan 4.420 nan 0.000 0.269 347 P C -0.128 177.094 177.300 -0.130 0.000 1.215 347 P CA 0.183 63.213 63.100 -0.118 0.000 0.780 347 P CB 0.624 32.199 31.700 -0.208 0.000 0.898 348 K N 1.738 122.091 120.400 -0.078 0.000 2.608 348 K HA 0.135 4.453 4.320 -0.002 0.000 0.209 348 K C -1.500 175.150 176.600 0.084 0.000 1.369 348 K CA -0.108 56.289 56.287 0.184 0.000 1.029 348 K CB 0.347 32.692 32.500 -0.258 0.000 1.139 348 K HN 0.284 nan 8.250 nan 0.000 0.623 349 P HA -0.095 nan 4.420 nan 0.000 0.261 349 P C -0.168 177.106 177.300 -0.043 0.000 1.297 349 P CA 0.442 63.474 63.100 -0.113 0.000 0.757 349 P CB -0.787 30.812 31.700 -0.169 0.000 1.149 386 I N 1.047 121.559 120.570 -0.097 0.000 3.089 386 I HA -0.123 4.046 4.170 -0.002 0.000 0.321 386 I C -0.035 175.958 176.117 -0.208 0.000 1.222 386 I CA 0.919 62.149 61.300 -0.116 0.000 1.452 386 I CB 0.302 38.238 38.000 -0.106 0.000 1.321 386 I HN -0.081 nan 8.210 nan 0.000 0.539 387 V N 7.895 127.727 119.914 -0.136 0.000 2.483 387 V HA 0.318 4.436 4.120 -0.002 0.000 0.297 387 V C -0.225 175.896 176.094 0.046 0.000 1.027 387 V CA -0.711 61.511 62.300 -0.130 0.000 0.855 387 V CB 1.397 33.176 31.823 -0.072 0.000 0.995 387 V HN 0.279 nan 8.190 nan 0.000 0.424 388 F N 3.030 122.979 119.950 -0.002 0.000 2.445 388 F HA 0.479 5.005 4.527 -0.002 0.000 0.359 388 F C 0.598 176.401 175.800 0.005 0.000 1.101 388 F CA -0.742 57.269 58.000 0.018 0.000 1.177 388 F CB 0.654 39.709 39.000 0.092 0.000 1.110 388 F HN 0.572 nan 8.300 nan 0.000 0.522 389 E N 2.515 122.820 120.200 0.176 0.000 2.222 389 E HA 0.194 4.543 4.350 -0.002 0.000 0.267 389 E C -1.138 175.607 176.600 0.240 0.000 0.884 389 E CA -0.904 55.587 56.400 0.152 0.000 0.764 389 E CB 1.240 30.992 29.700 0.087 0.000 1.169 389 E HN 0.395 nan 8.360 nan 0.000 0.413 390 D N 3.827 124.345 120.400 0.197 0.000 2.487 390 D HA -0.053 4.585 4.640 -0.002 0.000 0.243 390 D C 0.624 177.074 176.300 0.252 0.000 1.154 390 D CA 0.355 54.469 54.000 0.190 0.000 0.876 390 D CB 0.496 41.367 40.800 0.118 0.000 1.161 390 D HN 0.488 nan 8.370 nan 0.000 0.478 391 F N 2.751 122.772 119.950 0.118 0.000 2.075 391 F HA -0.108 4.418 4.527 -0.002 0.000 0.297 391 F C 1.256 176.995 175.800 -0.101 0.000 1.113 391 F CA 0.965 58.976 58.000 0.018 0.000 1.218 391 F CB 0.098 39.101 39.000 0.006 0.000 0.984 391 F HN 0.371 nan 8.300 nan 0.000 0.472 392 A N 2.101 125.067 122.820 0.243 0.000 2.476 392 A HA 0.250 4.569 4.320 -0.002 0.000 0.275 392 A C 0.200 177.721 177.584 -0.106 0.000 1.133 392 A CA -0.470 51.637 52.037 0.117 0.000 0.797 392 A CB -0.335 18.755 19.000 0.150 0.000 1.081 392 A HN 0.528 nan 8.150 nan 0.000 0.510 393 R N 0.000 120.293 120.500 -0.344 0.000 2.786 393 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 393 R CA 0.000 55.835 56.100 -0.441 0.000 0.921 393 R CB 0.000 29.879 30.300 -0.702 0.000 0.687 393 R HN 0.000 nan 8.270 nan 0.000 0.535