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 3ces_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMFYPDPFDV IIIGGGHAGT EAAMAAARMG QQTLLLTHNI DTLGQMSCNP DATA SEQUENCE AIGGIGKGHL VKEVDALGGL MAKAIDQAGI QFRILNASKG PAVRATRAQA DATA SEQUENCE DRVLYRQAVR TALENQPNLM IFQQAVEDLI VENDRVVGAV TQMGLKFRAK DATA SEQUENCE AVVLTVGTFL DGKIXXXXXX XXXXXXXXXX SIPLSRRLRE LPLRVGRLKT DATA SEQUENCE GTPPRIDART IDFSVLAQQH GDNPMPVFSF MGNASQHPQQ VPCYITHTNE DATA SEQUENCE KTHDVIRSNL XXXXXXXXXX XXXXXXXXXS IEDKVMRXXX XNQHQIFLEP DATA SEQUENCE EGLTSNEIYP NGISTSLPFD VQMQIVRSMQ GMENAKIVRP GYAIEYDFFD DATA SEQUENCE PRDLKPTLES KFIQGLFFAG QINGTTGYEE AAAQGLLAGL NAARLSADKE DATA SEQUENCE GWAPARSQAY LGVLVDDLCT LGTKEPYRMF TSRAEYRLML REDNADLRLT DATA SEQUENCE EIGRELGLVD DERWARFNEK LENIERERQR LKSTWXXPSA EAAAEVNAHL DATA SEQUENCE TAPLSXXXSG EDLLRRPEMT YEKLTTLTPF APALTDEQAA EQVEIQVKYE DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.291 175.328 -0.061 0.000 0.993 0 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 0 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 1 M N 1.709 121.321 119.600 0.020 0.000 2.575 1 M HA 0.511 4.987 4.480 -0.007 0.000 0.284 1 M C -1.713 174.535 176.300 -0.087 0.000 1.253 1 M CA -0.850 54.456 55.300 0.010 0.000 0.861 1 M CB 2.589 35.197 32.600 0.014 0.000 1.733 1 M HN 0.186 nan 8.290 nan 0.000 0.462 2 F N 1.814 121.743 119.950 -0.035 0.000 2.394 2 F HA 0.415 4.938 4.527 -0.007 0.000 0.340 2 F C -0.159 175.588 175.800 -0.088 0.000 1.105 2 F CA 0.018 57.983 58.000 -0.058 0.000 1.124 2 F CB 0.798 39.782 39.000 -0.025 0.000 1.145 2 F HN 0.575 nan 8.300 nan 0.000 0.505 3 Y N 6.953 127.193 120.300 -0.100 0.000 2.620 3 Y HA 0.094 4.640 4.550 -0.007 0.000 0.330 3 Y C -1.165 174.763 175.900 0.046 0.000 1.186 3 Y CA -1.714 56.311 58.100 -0.126 0.000 1.467 3 Y CB 0.606 38.870 38.460 -0.326 0.000 1.262 3 Y HN 0.427 nan 8.280 nan 0.000 0.550 4 P HA -0.134 nan 4.420 nan 0.000 0.219 4 P C -0.595 176.603 177.300 -0.172 0.000 1.146 4 P CA 1.369 64.303 63.100 -0.276 0.000 0.808 4 P CB 0.352 31.834 31.700 -0.363 0.000 0.779 5 D N 0.660 120.980 120.400 -0.132 0.000 2.256 5 D HA 0.318 4.954 4.640 -0.007 0.000 0.246 5 D C -2.287 174.016 176.300 0.005 0.000 1.042 5 D CA -1.742 52.229 54.000 -0.048 0.000 0.841 5 D CB 1.722 42.467 40.800 -0.091 0.000 1.223 5 D HN 0.125 nan 8.370 nan 0.000 0.470 6 P HA 0.430 nan 4.420 nan 0.000 0.281 6 P C -0.970 176.180 177.300 -0.250 0.000 1.264 6 P CA -0.471 62.616 63.100 -0.021 0.000 0.824 6 P CB 0.959 32.659 31.700 -0.001 0.000 1.092 7 F N -0.419 119.601 119.950 0.116 0.000 2.538 7 F HA 0.280 4.803 4.527 -0.007 0.000 0.325 7 F C 1.592 177.420 175.800 0.046 0.000 1.066 7 F CA -0.326 57.712 58.000 0.063 0.000 0.946 7 F CB 1.299 40.312 39.000 0.023 0.000 1.199 7 F HN 0.197 nan 8.300 nan 0.000 0.473 8 D N 0.460 120.986 120.400 0.209 0.000 2.137 8 D HA 0.029 4.665 4.640 -0.007 0.000 0.202 8 D C 0.003 176.378 176.300 0.124 0.000 0.970 8 D CA 1.523 55.600 54.000 0.129 0.000 0.837 8 D CB 0.411 41.260 40.800 0.082 0.000 0.981 8 D HN 0.031 nan 8.370 nan 0.000 0.475 9 V N 1.363 121.352 119.914 0.125 0.000 2.760 9 V HA 0.376 4.492 4.120 -0.007 0.000 0.309 9 V C -0.319 175.757 176.094 -0.030 0.000 1.077 9 V CA -0.717 61.610 62.300 0.045 0.000 0.910 9 V CB 2.853 34.674 31.823 -0.004 0.000 1.008 9 V HN -0.081 nan 8.190 nan 0.000 0.424 10 I N 5.033 125.564 120.570 -0.064 0.000 2.389 10 I HA 0.492 4.658 4.170 -0.007 0.000 0.288 10 I C -0.975 175.064 176.117 -0.131 0.000 0.999 10 I CA -0.490 60.704 61.300 -0.176 0.000 1.129 10 I CB 1.901 39.795 38.000 -0.175 0.000 1.288 10 I HN 0.448 nan 8.210 nan 0.000 0.444 11 I N 7.341 127.816 120.570 -0.158 0.000 2.353 11 I HA 0.350 4.516 4.170 -0.007 0.000 0.293 11 I C -0.129 175.921 176.117 -0.112 0.000 0.992 11 I CA -0.038 61.197 61.300 -0.108 0.000 1.268 11 I CB 1.141 39.089 38.000 -0.088 0.000 1.387 11 I HN 0.343 nan 8.210 nan 0.000 0.478 12 I N 5.754 126.280 120.570 -0.073 0.000 2.354 12 I HA 0.669 4.835 4.170 -0.007 0.000 0.286 12 I C 0.270 176.402 176.117 0.024 0.000 1.007 12 I CA -0.341 60.935 61.300 -0.040 0.000 1.167 12 I CB 1.199 39.163 38.000 -0.061 0.000 1.320 12 I HN 0.794 nan 8.210 nan 0.000 0.458 13 G N 3.558 112.380 108.800 0.036 0.000 3.225 13 G HA2 -0.009 3.947 3.960 -0.007 0.000 0.686 13 G HA3 -0.009 3.947 3.960 -0.007 0.000 0.686 13 G C 0.093 174.997 174.900 0.007 0.000 1.105 13 G CA -0.425 44.707 45.100 0.053 0.000 0.831 13 G HN 0.962 nan 8.290 nan 0.000 0.578 14 G N 0.744 109.540 108.800 -0.006 0.000 3.605 14 G HA2 0.649 4.605 3.960 -0.007 0.000 0.277 14 G HA3 0.649 4.605 3.960 -0.007 0.000 0.277 14 G C 1.070 175.913 174.900 -0.095 0.000 1.093 14 G CA 0.998 46.068 45.100 -0.050 0.000 0.821 14 G HN 1.394 nan 8.290 nan 0.000 0.532 15 G N -0.418 108.323 108.800 -0.099 0.000 2.479 15 G HA2 0.127 4.083 3.960 -0.007 0.000 0.275 15 G HA3 0.127 4.083 3.960 -0.007 0.000 0.275 15 G C 0.920 175.697 174.900 -0.206 0.000 1.421 15 G CA -0.324 44.644 45.100 -0.219 0.000 1.059 15 G HN 0.320 nan 8.290 nan 0.000 0.535 16 H N -0.435 118.659 119.070 0.040 0.000 2.457 16 H HA -0.058 4.494 4.556 -0.007 0.000 0.294 16 H C 2.703 178.065 175.328 0.058 0.000 1.064 16 H CA 1.267 57.349 56.048 0.055 0.000 1.330 16 H CB -0.447 29.364 29.762 0.082 0.000 1.395 16 H HN 0.411 nan 8.280 nan 0.000 0.541 17 A N 1.008 123.921 122.820 0.155 0.000 1.854 17 A HA -0.008 4.308 4.320 -0.007 0.000 0.214 17 A C 2.858 180.482 177.584 0.067 0.000 1.192 17 A CA 1.288 53.394 52.037 0.116 0.000 0.611 17 A CB -1.105 17.967 19.000 0.119 0.000 0.832 17 A HN 0.427 nan 8.150 nan 0.000 0.442 18 G N -0.863 107.959 108.800 0.037 0.000 2.440 18 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.218 18 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.218 18 G C 1.578 176.473 174.900 -0.009 0.000 1.154 18 G CA 1.747 46.849 45.100 0.004 0.000 0.767 18 G HN 0.413 nan 8.290 nan 0.000 0.552 19 T N 0.968 115.518 114.554 -0.007 0.000 2.635 19 T HA -0.112 4.234 4.350 -0.007 0.000 0.267 19 T C 2.277 176.981 174.700 0.006 0.000 1.040 19 T CA 1.589 63.684 62.100 -0.009 0.000 1.156 19 T CB -0.147 68.722 68.868 0.001 0.000 0.863 19 T HN 0.260 nan 8.240 nan 0.000 0.430 20 E N 0.941 121.161 120.200 0.034 0.000 2.107 20 E HA 0.053 4.399 4.350 -0.007 0.000 0.191 20 E C 2.577 179.188 176.600 0.018 0.000 0.982 20 E CA 0.962 57.384 56.400 0.036 0.000 0.809 20 E CB -0.561 29.177 29.700 0.063 0.000 0.756 20 E HN 0.506 nan 8.360 nan 0.000 0.459 21 A N 1.803 124.631 122.820 0.013 0.000 1.883 21 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 21 A C 2.447 180.013 177.584 -0.029 0.000 1.186 21 A CA 2.310 54.340 52.037 -0.012 0.000 0.624 21 A CB -0.667 18.325 19.000 -0.013 0.000 0.822 21 A HN 0.274 nan 8.150 nan 0.000 0.444 22 A N -0.850 121.951 122.820 -0.031 0.000 1.877 22 A HA -0.108 4.208 4.320 -0.007 0.000 0.216 22 A C 2.201 179.767 177.584 -0.031 0.000 1.186 22 A CA 1.968 53.979 52.037 -0.043 0.000 0.620 22 A CB -0.502 18.466 19.000 -0.053 0.000 0.822 22 A HN 0.441 nan 8.150 nan 0.000 0.443 23 M N -0.311 119.276 119.600 -0.021 0.000 2.159 23 M HA -0.121 4.355 4.480 -0.007 0.000 0.263 23 M C 2.482 178.774 176.300 -0.013 0.000 1.063 23 M CA 1.563 56.854 55.300 -0.015 0.000 1.110 23 M CB -1.482 31.113 32.600 -0.009 0.000 1.374 23 M HN 0.504 nan 8.290 nan 0.000 0.411 24 A N 0.444 123.256 122.820 -0.013 0.000 1.855 24 A HA 0.023 4.339 4.320 -0.007 0.000 0.215 24 A C 2.458 180.025 177.584 -0.028 0.000 1.191 24 A CA 2.164 54.191 52.037 -0.017 0.000 0.613 24 A CB -1.016 17.977 19.000 -0.012 0.000 0.829 24 A HN 0.461 nan 8.150 nan 0.000 0.442 25 A N -0.324 122.475 122.820 -0.035 0.000 1.933 25 A HA 0.180 4.496 4.320 -0.007 0.000 0.218 25 A C 2.479 180.052 177.584 -0.018 0.000 1.175 25 A CA 2.131 54.147 52.037 -0.035 0.000 0.628 25 A CB -0.941 18.033 19.000 -0.043 0.000 0.814 25 A HN 1.029 nan 8.150 nan 0.000 0.444 26 A N 0.718 123.530 122.820 -0.013 0.000 1.897 26 A HA -0.127 4.189 4.320 -0.007 0.000 0.215 26 A C 2.225 179.806 177.584 -0.005 0.000 1.181 26 A CA 1.596 53.633 52.037 -0.001 0.000 0.620 26 A CB -0.490 18.510 19.000 0.000 0.000 0.821 26 A HN 0.705 nan 8.150 nan 0.000 0.443 27 R N -0.698 119.795 120.500 -0.012 0.000 2.148 27 R HA 0.063 4.399 4.340 -0.007 0.000 0.227 27 R C 1.699 177.984 176.300 -0.025 0.000 1.103 27 R CA 1.618 57.709 56.100 -0.015 0.000 0.983 27 R CB -0.529 29.762 30.300 -0.015 0.000 0.874 27 R HN 0.423 nan 8.270 nan 0.000 0.451 28 M N 0.526 120.108 119.600 -0.030 0.000 2.632 28 M HA 0.087 4.563 4.480 -0.007 0.000 0.256 28 M C 0.902 177.185 176.300 -0.029 0.000 1.080 28 M CA 1.506 56.783 55.300 -0.039 0.000 1.084 28 M CB 0.332 32.906 32.600 -0.043 0.000 1.439 28 M HN 0.697 nan 8.290 nan 0.000 0.509 29 G N -0.738 108.053 108.800 -0.016 0.000 2.179 29 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.220 29 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.220 29 G C -0.108 174.793 174.900 0.003 0.000 0.990 29 G CA -0.487 44.608 45.100 -0.008 0.000 0.646 29 G HN 0.379 nan 8.290 nan 0.000 0.517 30 Q N 0.522 120.326 119.800 0.007 0.000 2.259 30 Q HA 0.424 4.760 4.340 -0.007 0.000 0.249 30 Q C 0.113 176.144 176.000 0.051 0.000 0.914 30 Q CA -0.388 55.428 55.803 0.023 0.000 0.904 30 Q CB 1.003 29.751 28.738 0.018 0.000 1.213 30 Q HN 0.314 nan 8.270 nan 0.000 0.428 31 Q N 1.744 121.590 119.800 0.076 0.000 2.263 31 Q HA 0.178 4.514 4.340 -0.007 0.000 0.270 31 Q C -0.564 175.595 176.000 0.265 0.000 1.104 31 Q CA 0.449 56.340 55.803 0.147 0.000 0.909 31 Q CB 0.124 28.910 28.738 0.080 0.000 1.214 31 Q HN 0.406 nan 8.270 nan 0.000 0.400 32 T N 2.866 117.551 114.554 0.218 0.000 2.856 32 T HA 0.593 4.939 4.350 -0.007 0.000 0.283 32 T C -0.668 173.980 174.700 -0.086 0.000 1.008 32 T CA -0.644 61.502 62.100 0.076 0.000 0.997 32 T CB 1.300 70.168 68.868 0.000 0.000 0.992 32 T HN 0.384 nan 8.240 nan 0.000 0.454 33 L N 3.711 124.669 121.223 -0.442 0.000 2.333 33 L HA 0.749 5.085 4.340 -0.007 0.000 0.280 33 L C -1.474 175.121 176.870 -0.459 0.000 1.004 33 L CA -0.941 53.450 54.840 -0.749 0.000 0.820 33 L CB 1.380 42.464 42.059 -1.625 0.000 1.247 33 L HN 0.546 nan 8.230 nan 0.000 0.416 34 L N 6.067 127.097 121.223 -0.321 0.000 2.280 34 L HA 0.548 4.884 4.340 -0.007 0.000 0.287 34 L C -1.336 175.413 176.870 -0.203 0.000 1.023 34 L CA -0.054 54.657 54.840 -0.215 0.000 0.819 34 L CB 1.102 43.082 42.059 -0.132 0.000 1.212 34 L HN 0.620 nan 8.230 nan 0.000 0.420 35 L N 5.119 126.233 121.223 -0.183 0.000 2.262 35 L HA 0.499 4.835 4.340 -0.007 0.000 0.288 35 L C 0.183 177.032 176.870 -0.034 0.000 1.035 35 L CA -0.070 54.709 54.840 -0.101 0.000 0.820 35 L CB 1.452 43.446 42.059 -0.108 0.000 1.204 35 L HN 0.671 nan 8.230 nan 0.000 0.424 36 T N -0.254 114.284 114.554 -0.027 0.000 2.887 36 T HA 0.265 4.611 4.350 -0.007 0.000 0.288 36 T C 0.772 175.476 174.700 0.007 0.000 1.021 36 T CA -0.467 61.631 62.100 -0.003 0.000 1.000 36 T CB 0.981 69.812 68.868 -0.061 0.000 1.034 36 T HN 0.774 nan 8.240 nan 0.000 0.467 37 H N 2.878 121.920 119.070 -0.047 0.000 2.535 37 H HA 0.333 4.885 4.556 -0.007 0.000 0.273 37 H C 0.686 175.975 175.328 -0.065 0.000 0.983 37 H CA 0.369 56.389 56.048 -0.048 0.000 1.238 37 H CB 0.181 29.925 29.762 -0.030 0.000 1.412 37 H HN 0.484 nan 8.280 nan 0.000 0.562 38 N N 0.146 118.478 118.700 -0.613 0.000 2.629 38 N HA 0.121 4.857 4.740 -0.007 0.000 0.277 38 N C -0.039 175.296 175.510 -0.291 0.000 1.188 38 N CA -0.280 52.486 53.050 -0.474 0.000 0.835 38 N CB 1.002 39.118 38.487 -0.618 0.000 1.420 38 N HN 0.117 nan 8.380 nan 0.000 0.542 39 I N 1.360 121.810 120.570 -0.200 0.000 2.264 39 I HA -0.223 3.943 4.170 -0.007 0.000 0.248 39 I C 0.980 177.022 176.117 -0.126 0.000 1.111 39 I CA 1.079 62.292 61.300 -0.146 0.000 1.382 39 I CB 0.032 37.959 38.000 -0.123 0.000 1.060 39 I HN 0.577 nan 8.210 nan 0.000 0.418 40 D N 0.031 120.356 120.400 -0.125 0.000 2.378 40 D HA -0.085 4.551 4.640 -0.007 0.000 0.227 40 D C 1.794 178.038 176.300 -0.094 0.000 1.012 40 D CA 1.310 55.252 54.000 -0.096 0.000 0.905 40 D CB -0.051 40.700 40.800 -0.082 0.000 0.895 40 D HN 0.437 nan 8.370 nan 0.000 0.532 41 T N -2.367 112.113 114.554 -0.124 0.000 3.092 41 T HA 0.214 4.560 4.350 -0.007 0.000 0.258 41 T C 0.934 175.571 174.700 -0.104 0.000 1.031 41 T CA -0.407 61.630 62.100 -0.105 0.000 0.925 41 T CB -0.086 68.717 68.868 -0.108 0.000 1.036 41 T HN -0.060 nan 8.240 nan 0.000 0.544 42 L N 1.965 123.123 121.223 -0.109 0.000 2.559 42 L HA 0.404 4.740 4.340 -0.007 0.000 0.274 42 L C 1.602 178.420 176.870 -0.087 0.000 1.205 42 L CA 1.219 55.995 54.840 -0.106 0.000 0.907 42 L CB -0.034 41.965 42.059 -0.100 0.000 1.153 42 L HN 0.597 nan 8.230 nan 0.000 0.490 43 G N 2.143 110.891 108.800 -0.086 0.000 2.175 43 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.244 43 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.244 43 G C 0.174 175.133 174.900 0.099 0.000 0.982 43 G CA 0.053 45.175 45.100 0.036 0.000 0.641 43 G HN 0.622 nan 8.290 nan 0.000 0.527 44 Q N 0.141 119.906 119.800 -0.058 0.000 2.330 44 Q HA 0.596 4.932 4.340 -0.007 0.000 0.279 44 Q C 0.549 176.483 176.000 -0.110 0.000 1.024 44 Q CA 0.621 56.383 55.803 -0.068 0.000 0.900 44 Q CB 0.222 28.913 28.738 -0.079 0.000 1.221 44 Q HN 0.438 nan 8.270 nan 0.000 0.396 45 M N 3.044 122.557 119.600 -0.144 0.000 2.114 45 M HA 0.214 4.690 4.480 -0.007 0.000 0.332 45 M C 0.596 176.855 176.300 -0.067 0.000 1.014 45 M CA -0.356 54.742 55.300 -0.336 0.000 0.956 45 M CB 1.816 34.080 32.600 -0.561 0.000 1.551 45 M HN 0.751 nan 8.290 nan 0.000 0.427 46 S N 1.165 116.936 115.700 0.118 0.000 2.355 46 S HA -0.067 4.399 4.470 -0.007 0.000 0.222 46 S C 0.934 175.665 174.600 0.219 0.000 1.031 46 S CA 0.940 59.265 58.200 0.209 0.000 0.993 46 S CB 0.159 63.516 63.200 0.262 0.000 0.859 46 S HN 0.842 nan 8.310 nan 0.000 0.453 47 C N 1.849 121.314 119.300 0.275 0.000 2.144 47 C HA 0.331 4.787 4.460 -0.007 0.000 0.072 47 C C 0.740 175.659 174.990 -0.118 0.000 2.481 47 C CA -0.884 58.232 59.018 0.163 0.000 1.786 47 C CB -1.049 26.753 27.740 0.103 0.000 2.654 47 C HN 0.672 nan 8.230 nan 0.000 0.295 48 N N 3.521 121.974 118.700 -0.412 0.000 2.525 48 N HA 0.119 4.855 4.740 -0.007 0.000 0.271 48 N C -2.768 172.473 175.510 -0.448 0.000 1.194 48 N CA -0.752 51.674 53.050 -1.040 0.000 0.964 48 N CB 0.178 38.177 38.487 -0.814 0.000 1.126 48 N HN 0.356 nan 8.380 nan 0.000 0.452 49 P HA 0.212 nan 4.420 nan 0.000 0.230 49 P C -1.209 175.942 177.300 -0.248 0.000 1.791 49 P CA -0.118 62.813 63.100 -0.283 0.000 1.020 49 P CB -0.361 31.204 31.700 -0.225 0.000 1.977 50 A N 2.294 124.998 122.820 -0.193 0.000 2.572 50 A HA 0.790 5.106 4.320 -0.007 0.000 0.295 50 A C -1.169 176.322 177.584 -0.155 0.000 1.072 50 A CA -0.712 51.201 52.037 -0.206 0.000 0.691 50 A CB 1.535 20.398 19.000 -0.228 0.000 1.291 50 A HN 0.211 nan 8.150 nan 0.000 0.404 51 I N 1.244 121.700 120.570 -0.190 0.000 2.499 51 I HA 0.627 4.793 4.170 -0.007 0.000 0.288 51 I C 0.565 176.629 176.117 -0.089 0.000 1.048 51 I CA 0.327 61.516 61.300 -0.184 0.000 1.062 51 I CB 1.921 39.743 38.000 -0.297 0.000 1.238 51 I HN 1.427 nan 8.210 nan 0.000 0.426 52 G N 3.929 112.673 108.800 -0.093 0.000 2.447 52 G HA2 0.394 4.350 3.960 -0.007 0.000 0.220 52 G HA3 0.394 4.350 3.960 -0.007 0.000 0.220 52 G C -0.234 174.603 174.900 -0.105 0.000 1.261 52 G CA -0.036 45.095 45.100 0.052 0.000 1.000 52 G HN 1.576 nan 8.290 nan 0.000 0.515 53 G N -1.706 107.032 108.800 -0.102 0.000 2.566 53 G HA2 0.320 4.276 3.960 -0.007 0.000 0.599 53 G HA3 0.320 4.276 3.960 -0.007 0.000 0.599 53 G C -0.004 174.741 174.900 -0.257 0.000 1.292 53 G CA -0.057 44.917 45.100 -0.210 0.000 0.922 53 G HN 1.713 nan 8.290 nan 0.000 0.514 54 I N 2.154 122.525 120.570 -0.331 0.000 2.742 54 I HA 0.263 4.429 4.170 -0.007 0.000 0.287 54 I C 1.913 177.621 176.117 -0.682 0.000 1.186 54 I CA 2.180 63.201 61.300 -0.466 0.000 1.417 54 I CB 0.022 37.800 38.000 -0.369 0.000 1.377 54 I HN 2.165 nan 8.210 nan 0.000 0.556 55 G N 5.138 113.336 108.800 -1.004 0.000 2.990 55 G HA2 -0.392 3.564 3.960 -0.007 0.000 0.225 55 G HA3 -0.392 3.564 3.960 -0.007 0.000 0.225 55 G C 1.220 175.975 174.900 -0.241 0.000 1.304 55 G CA 0.559 45.127 45.100 -0.888 0.000 0.816 55 G HN 0.596 nan 8.290 nan 0.000 0.528 56 K N 0.781 121.074 120.400 -0.178 0.000 2.063 56 K HA 0.051 4.367 4.320 -0.007 0.000 0.208 56 K C 2.779 179.359 176.600 -0.034 0.000 1.048 56 K CA 1.496 57.728 56.287 -0.091 0.000 0.928 56 K CB -0.570 31.820 32.500 -0.183 0.000 0.713 56 K HN 0.485 nan 8.250 nan 0.000 0.442 57 G N 0.542 109.334 108.800 -0.014 0.000 2.422 57 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.218 57 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.218 57 G C 0.945 175.892 174.900 0.079 0.000 1.146 57 G CA 1.059 46.225 45.100 0.110 0.000 0.769 57 G HN 0.322 nan 8.290 nan 0.000 0.547 58 H N -0.310 118.749 119.070 -0.019 0.000 2.319 58 H HA -0.036 4.516 4.556 -0.006 0.000 0.299 58 H C 2.484 177.879 175.328 0.111 0.000 1.092 58 H CA 1.164 57.234 56.048 0.036 0.000 1.302 58 H CB -0.194 29.480 29.762 -0.147 0.000 1.373 58 H HN 0.186 nan 8.280 nan 0.000 0.497 59 L N -0.010 121.328 121.223 0.191 0.000 2.017 59 L HA -0.152 4.184 4.340 -0.007 0.000 0.208 59 L C 2.421 179.365 176.870 0.123 0.000 1.073 59 L CA 1.125 56.064 54.840 0.165 0.000 0.745 59 L CB -0.897 41.230 42.059 0.113 0.000 0.894 59 L HN 0.181 nan 8.230 nan 0.000 0.432 60 V N -0.368 119.579 119.914 0.055 0.000 2.392 60 V HA -0.273 3.843 4.120 -0.007 0.000 0.249 60 V C 2.516 178.658 176.094 0.080 0.000 1.059 60 V CA 1.418 63.700 62.300 -0.030 0.000 1.051 60 V CB -0.639 30.993 31.823 -0.319 0.000 0.658 60 V HN 0.431 nan 8.190 nan 0.000 0.455 61 K N -0.070 120.434 120.400 0.175 0.000 2.217 61 K HA -0.125 4.191 4.320 -0.007 0.000 0.202 61 K C 2.027 178.845 176.600 0.363 0.000 1.051 61 K CA 1.087 57.534 56.287 0.266 0.000 0.952 61 K CB -0.108 32.534 32.500 0.237 0.000 0.736 61 K HN 0.592 nan 8.250 nan 0.000 0.453 62 E N 0.603 120.971 120.200 0.279 0.000 2.072 62 E HA -0.088 4.258 4.350 -0.007 0.000 0.190 62 E C 2.072 178.791 176.600 0.199 0.000 0.982 62 E CA 0.551 57.102 56.400 0.252 0.000 0.803 62 E CB 0.036 29.891 29.700 0.260 0.000 0.755 62 E HN -0.061 nan 8.360 nan 0.000 0.453 63 V N 1.697 121.713 119.914 0.169 0.000 2.332 63 V HA -0.298 3.818 4.120 -0.007 0.000 0.248 63 V C 2.035 178.205 176.094 0.127 0.000 1.055 63 V CA 2.298 64.675 62.300 0.129 0.000 1.038 63 V CB -0.443 31.436 31.823 0.093 0.000 0.651 63 V HN 0.293 nan 8.190 nan 0.000 0.450 64 D N -0.047 120.454 120.400 0.167 0.000 2.117 64 D HA -0.118 4.518 4.640 -0.007 0.000 0.198 64 D C 2.082 178.507 176.300 0.208 0.000 0.982 64 D CA 1.336 55.457 54.000 0.202 0.000 0.828 64 D CB -0.184 40.775 40.800 0.265 0.000 0.967 64 D HN 0.378 nan 8.370 nan 0.000 0.464 65 A N -0.212 122.741 122.820 0.221 0.000 2.070 65 A HA -0.016 4.300 4.320 -0.007 0.000 0.220 65 A C 1.918 179.477 177.584 -0.041 0.000 1.159 65 A CA 0.740 52.790 52.037 0.023 0.000 0.656 65 A CB -0.498 18.466 19.000 -0.061 0.000 0.800 65 A HN 0.383 nan 8.150 nan 0.000 0.453 66 L N -0.897 120.337 121.223 0.019 0.000 2.728 66 L HA 0.288 4.624 4.340 -0.007 0.000 0.235 66 L C 1.346 178.213 176.870 -0.005 0.000 1.197 66 L CA 0.410 55.240 54.840 -0.017 0.000 0.992 66 L CB -0.050 42.024 42.059 0.026 0.000 1.263 66 L HN 0.513 nan 8.230 nan 0.000 0.484 67 G N -0.104 108.706 108.800 0.018 0.000 2.160 67 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.244 67 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.244 67 G C 0.551 175.472 174.900 0.035 0.000 1.022 67 G CA -0.054 45.061 45.100 0.024 0.000 0.741 67 G HN 0.522 nan 8.290 nan 0.000 0.508 68 G N -1.554 107.278 108.800 0.053 0.000 2.588 68 G HA2 0.570 4.526 3.960 -0.007 0.000 0.278 68 G HA3 0.570 4.526 3.960 -0.007 0.000 0.278 68 G C 1.047 175.973 174.900 0.043 0.000 1.307 68 G CA -0.008 45.122 45.100 0.049 0.000 1.016 68 G HN 0.642 nan 8.290 nan 0.000 0.503 69 L N -0.542 120.700 121.223 0.031 0.000 2.445 69 L HA 0.219 4.555 4.340 -0.007 0.000 0.207 69 L C 2.700 179.576 176.870 0.009 0.000 1.053 69 L CA 0.379 55.226 54.840 0.012 0.000 0.841 69 L CB -0.094 41.959 42.059 -0.009 0.000 1.074 69 L HN 0.756 nan 8.230 nan 0.000 0.479 70 M N 0.279 119.893 119.600 0.024 0.000 2.103 70 M HA -0.293 4.183 4.480 -0.007 0.000 0.255 70 M C 2.108 178.396 176.300 -0.020 0.000 1.074 70 M CA 2.520 57.837 55.300 0.029 0.000 1.090 70 M CB -0.143 32.465 32.600 0.014 0.000 1.325 70 M HN 0.335 nan 8.290 nan 0.000 0.403 71 A N 0.013 122.813 122.820 -0.035 0.000 1.898 71 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 71 A C 2.035 179.673 177.584 0.090 0.000 1.181 71 A CA 1.924 53.948 52.037 -0.022 0.000 0.620 71 A CB -0.577 18.457 19.000 0.057 0.000 0.819 71 A HN 0.595 nan 8.150 nan 0.000 0.442 72 K N -0.233 120.213 120.400 0.076 0.000 2.032 72 K HA -0.113 4.203 4.320 -0.007 0.000 0.209 72 K C 2.328 178.965 176.600 0.061 0.000 1.048 72 K CA 1.266 57.599 56.287 0.076 0.000 0.927 72 K CB -0.379 32.149 32.500 0.047 0.000 0.712 72 K HN 0.430 nan 8.250 nan 0.000 0.441 73 A N 1.244 124.064 122.820 0.000 0.000 1.908 73 A HA -0.188 4.128 4.320 -0.007 0.000 0.218 73 A C 2.123 179.758 177.584 0.085 0.000 1.181 73 A CA 1.458 53.442 52.037 -0.088 0.000 0.627 73 A CB -0.455 18.321 19.000 -0.373 0.000 0.818 73 A HN 0.300 nan 8.150 nan 0.000 0.445 74 I N -0.118 120.576 120.570 0.205 0.000 2.546 74 I HA -0.118 4.048 4.170 -0.007 0.000 0.255 74 I C 1.295 177.623 176.117 0.352 0.000 1.163 74 I CA 1.352 62.806 61.300 0.256 0.000 1.457 74 I CB -0.302 37.756 38.000 0.095 0.000 1.092 74 I HN 0.206 nan 8.210 nan 0.000 0.434 75 D N 0.252 120.868 120.400 0.360 0.000 2.182 75 D HA -0.176 4.460 4.640 -0.007 0.000 0.201 75 D C 1.986 178.507 176.300 0.368 0.000 0.986 75 D CA 0.995 55.242 54.000 0.413 0.000 0.847 75 D CB -0.048 40.938 40.800 0.310 0.000 0.942 75 D HN 0.419 nan 8.370 nan 0.000 0.467 76 Q N -0.486 119.449 119.800 0.225 0.000 2.269 76 Q HA 0.146 4.482 4.340 -0.007 0.000 0.201 76 Q C 1.657 177.751 176.000 0.157 0.000 0.946 76 Q CA 0.683 56.583 55.803 0.161 0.000 0.877 76 Q CB 0.178 28.960 28.738 0.074 0.000 0.963 76 Q HN 0.238 nan 8.270 nan 0.000 0.472 77 A N 0.238 123.161 122.820 0.173 0.000 2.343 77 A HA 0.374 4.690 4.320 -0.007 0.000 0.223 77 A C 1.080 178.716 177.584 0.088 0.000 1.214 77 A CA 0.308 52.432 52.037 0.144 0.000 0.900 77 A CB 0.155 19.292 19.000 0.228 0.000 0.942 77 A HN 0.196 nan 8.150 nan 0.000 0.507 78 G N 0.630 109.488 108.800 0.097 0.000 2.349 78 G HA2 0.443 4.399 3.960 -0.007 0.000 0.281 78 G HA3 0.443 4.399 3.960 -0.007 0.000 0.281 78 G C 0.659 175.540 174.900 -0.031 0.000 1.182 78 G CA -0.025 44.978 45.100 -0.162 0.000 0.899 78 G HN 0.648 nan 8.290 nan 0.000 0.455 79 I N -0.915 119.575 120.570 -0.133 0.000 4.057 79 I HA 0.393 4.559 4.170 -0.007 0.000 0.334 79 I C 0.325 176.419 176.117 -0.039 0.000 1.308 79 I CA -0.137 61.146 61.300 -0.027 0.000 1.125 79 I CB 0.480 38.465 38.000 -0.024 0.000 1.034 79 I HN 0.412 nan 8.210 nan 0.000 0.401 80 Q N 1.437 121.137 119.800 -0.167 0.000 2.281 80 Q HA 0.440 4.776 4.340 -0.007 0.000 0.263 80 Q C -2.220 173.610 176.000 -0.284 0.000 0.989 80 Q CA -0.568 55.167 55.803 -0.113 0.000 0.852 80 Q CB 2.379 31.043 28.738 -0.124 0.000 1.337 80 Q HN 0.221 nan 8.270 nan 0.000 0.418 81 F N 2.343 122.233 119.950 -0.100 0.000 2.467 81 F HA 0.598 5.122 4.527 -0.004 0.000 0.336 81 F C -0.039 175.690 175.800 -0.119 0.000 1.123 81 F CA -0.493 57.427 58.000 -0.133 0.000 0.964 81 F CB 1.939 40.850 39.000 -0.149 0.000 1.136 81 F HN 0.368 nan 8.300 nan 0.000 0.447 82 R N 3.376 123.867 120.500 -0.015 0.000 2.628 82 R HA 0.625 4.961 4.340 -0.007 0.000 0.288 82 R C -1.336 174.908 176.300 -0.093 0.000 0.980 82 R CA -0.878 55.192 56.100 -0.050 0.000 0.891 82 R CB 2.589 32.837 30.300 -0.087 0.000 1.188 82 R HN 0.597 nan 8.270 nan 0.000 0.450 83 I N 4.395 124.916 120.570 -0.081 0.000 2.315 83 I HA 0.250 4.416 4.170 -0.007 0.000 0.291 83 I C -0.137 175.933 176.117 -0.079 0.000 1.006 83 I CA -0.364 60.875 61.300 -0.101 0.000 1.265 83 I CB 0.930 38.875 38.000 -0.091 0.000 1.387 83 I HN 0.315 nan 8.210 nan 0.000 0.475 84 L N 6.444 127.614 121.223 -0.089 0.000 2.399 84 L HA 0.381 4.717 4.340 -0.007 0.000 0.265 84 L C 0.648 177.496 176.870 -0.036 0.000 1.089 84 L CA -0.802 53.997 54.840 -0.068 0.000 0.802 84 L CB 0.438 42.442 42.059 -0.092 0.000 1.180 84 L HN 0.645 nan 8.230 nan 0.000 0.454 85 N N 0.817 119.508 118.700 -0.016 0.000 2.716 85 N HA -0.236 4.500 4.740 -0.007 0.000 0.250 85 N C 0.856 176.374 175.510 0.012 0.000 1.033 85 N CA 0.907 53.963 53.050 0.010 0.000 0.727 85 N CB -0.730 37.777 38.487 0.033 0.000 0.950 85 N HN 0.823 nan 8.380 nan 0.000 0.541 86 A N -0.055 122.766 122.820 0.001 0.000 2.019 86 A HA -0.130 4.186 4.320 -0.007 0.000 0.219 86 A C 2.023 179.618 177.584 0.018 0.000 1.164 86 A CA 1.829 53.867 52.037 0.002 0.000 0.644 86 A CB -0.249 18.748 19.000 -0.006 0.000 0.805 86 A HN 0.620 nan 8.150 nan 0.000 0.449 87 S N -1.719 113.995 115.700 0.024 0.000 2.605 87 S HA 0.203 4.669 4.470 -0.007 0.000 0.217 87 S C 0.955 175.582 174.600 0.045 0.000 0.958 87 S CA 0.130 58.350 58.200 0.033 0.000 0.919 87 S CB -0.014 63.202 63.200 0.028 0.000 0.780 87 S HN 0.513 nan 8.310 nan 0.000 0.507 88 K N 1.224 121.653 120.400 0.048 0.000 2.438 88 K HA 0.370 4.686 4.320 -0.007 0.000 0.205 88 K C 0.487 177.128 176.600 0.069 0.000 1.033 88 K CA 0.214 56.535 56.287 0.056 0.000 1.089 88 K CB 0.850 33.380 32.500 0.050 0.000 0.857 88 K HN 0.498 nan 8.250 nan 0.000 0.522 89 G N 2.316 111.164 108.800 0.079 0.000 2.721 89 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.686 89 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.686 89 G C -2.473 172.435 174.900 0.014 0.000 1.236 89 G CA -1.010 44.139 45.100 0.082 0.000 0.786 89 G HN -0.118 nan 8.290 nan 0.000 0.616 90 P HA 0.043 nan 4.420 nan 0.000 0.219 90 P C 2.088 179.407 177.300 0.031 0.000 1.150 90 P CA 2.292 65.372 63.100 -0.035 0.000 0.814 90 P CB 0.082 31.721 31.700 -0.102 0.000 0.787 91 A N -0.650 122.180 122.820 0.018 0.000 2.015 91 A HA -0.072 4.244 4.320 -0.007 0.000 0.219 91 A C 2.179 179.938 177.584 0.291 0.000 1.163 91 A CA 1.423 53.542 52.037 0.137 0.000 0.646 91 A CB -1.335 17.681 19.000 0.026 0.000 0.806 91 A HN 0.167 nan 8.150 nan 0.000 0.448 92 V N -0.303 119.734 119.914 0.206 0.000 3.621 92 V HA 0.152 4.268 4.120 -0.007 0.000 0.285 92 V C 0.762 176.991 176.094 0.224 0.000 1.346 92 V CA -0.089 62.374 62.300 0.272 0.000 1.104 92 V CB -0.557 31.359 31.823 0.154 0.000 0.913 92 V HN 0.435 nan 8.190 nan 0.000 0.432 93 R N 0.875 121.465 120.500 0.149 0.000 2.490 93 R HA 0.674 5.010 4.340 -0.007 0.000 0.278 93 R C -0.294 175.988 176.300 -0.029 0.000 1.069 93 R CA 0.543 56.669 56.100 0.043 0.000 1.080 93 R CB 1.347 31.649 30.300 0.004 0.000 1.030 93 R HN 0.345 nan 8.270 nan 0.000 0.491 94 A N 1.450 124.216 122.820 -0.090 0.000 2.517 94 A HA 0.378 4.694 4.320 -0.007 0.000 0.297 94 A C -0.829 176.646 177.584 -0.183 0.000 1.050 94 A CA -0.745 51.192 52.037 -0.167 0.000 0.694 94 A CB 1.778 20.698 19.000 -0.134 0.000 1.277 94 A HN 0.580 nan 8.150 nan 0.000 0.400 95 T N 2.026 116.434 114.554 -0.244 0.000 2.817 95 T HA 0.556 4.902 4.350 -0.007 0.000 0.293 95 T C 0.090 174.654 174.700 -0.227 0.000 0.964 95 T CA -0.061 61.811 62.100 -0.380 0.000 1.085 95 T CB 0.520 68.865 68.868 -0.873 0.000 0.921 95 T HN 0.623 nan 8.240 nan 0.000 0.502 96 R N 1.211 121.592 120.500 -0.199 0.000 2.574 96 R HA 0.665 5.001 4.340 -0.007 0.000 0.288 96 R C -1.665 174.525 176.300 -0.184 0.000 1.004 96 R CA -0.632 55.407 56.100 -0.102 0.000 0.895 96 R CB 1.370 31.576 30.300 -0.157 0.000 1.191 96 R HN 0.746 nan 8.270 nan 0.000 0.444 97 A N 3.616 126.332 122.820 -0.172 0.000 2.386 97 A HA 0.433 4.749 4.320 -0.007 0.000 0.311 97 A C -0.959 176.392 177.584 -0.388 0.000 1.068 97 A CA -0.794 50.941 52.037 -0.503 0.000 0.743 97 A CB 1.831 20.262 19.000 -0.948 0.000 1.258 97 A HN 0.604 nan 8.150 nan 0.000 0.429 98 Q N 0.450 120.012 119.800 -0.397 0.000 2.327 98 Q HA 0.525 4.861 4.340 -0.007 0.000 0.254 98 Q C -0.098 175.730 176.000 -0.288 0.000 0.952 98 Q CA 0.176 55.806 55.803 -0.287 0.000 0.884 98 Q CB 1.617 30.227 28.738 -0.213 0.000 1.224 98 Q HN 0.838 nan 8.270 nan 0.000 0.422 99 A N 2.268 124.953 122.820 -0.224 0.000 2.342 99 A HA 0.287 4.603 4.320 -0.007 0.000 0.323 99 A C -0.643 176.880 177.584 -0.101 0.000 1.125 99 A CA -0.727 51.206 52.037 -0.173 0.000 0.785 99 A CB 0.988 19.835 19.000 -0.255 0.000 1.221 99 A HN 0.611 nan 8.150 nan 0.000 0.463 100 D N 1.764 122.144 120.400 -0.034 0.000 2.339 100 D HA 0.150 4.786 4.640 -0.007 0.000 0.256 100 D C 1.192 177.507 176.300 0.025 0.000 1.214 100 D CA -0.048 53.951 54.000 -0.002 0.000 0.877 100 D CB 0.672 41.485 40.800 0.022 0.000 1.111 100 D HN 0.549 nan 8.370 nan 0.000 0.478 101 R N 2.403 122.905 120.500 0.003 0.000 2.091 101 R HA -0.104 4.232 4.340 -0.007 0.000 0.238 101 R C 2.034 178.367 176.300 0.054 0.000 1.136 101 R CA 1.001 57.110 56.100 0.015 0.000 0.959 101 R CB -0.137 30.158 30.300 -0.008 0.000 0.856 101 R HN 0.346 nan 8.270 nan 0.000 0.437 102 V N 1.517 121.453 119.914 0.037 0.000 2.295 102 V HA -0.222 3.894 4.120 -0.007 0.000 0.246 102 V C 2.294 178.410 176.094 0.035 0.000 1.049 102 V CA 1.693 64.011 62.300 0.030 0.000 1.024 102 V CB -0.408 31.427 31.823 0.020 0.000 0.648 102 V HN 0.290 nan 8.190 nan 0.000 0.447 103 L N -1.553 119.698 121.223 0.046 0.000 2.131 103 L HA -0.214 4.122 4.340 -0.007 0.000 0.210 103 L C 2.427 179.325 176.870 0.046 0.000 1.092 103 L CA 1.825 56.691 54.840 0.044 0.000 0.759 103 L CB -0.640 41.453 42.059 0.056 0.000 0.903 103 L HN 0.381 nan 8.230 nan 0.000 0.435 104 Y N 0.774 121.055 120.300 -0.032 0.000 2.200 104 Y HA -0.197 4.349 4.550 -0.007 0.000 0.290 104 Y C 2.857 178.732 175.900 -0.042 0.000 1.137 104 Y CA 1.401 59.475 58.100 -0.042 0.000 1.163 104 Y CB 0.006 38.425 38.460 -0.069 0.000 0.988 104 Y HN -0.029 nan 8.280 nan 0.000 0.518 105 R N -0.321 120.203 120.500 0.041 0.000 2.083 105 R HA -0.208 4.128 4.340 -0.007 0.000 0.237 105 R C 2.210 178.456 176.300 -0.088 0.000 1.137 105 R CA 1.658 57.739 56.100 -0.030 0.000 0.951 105 R CB -0.357 29.942 30.300 -0.003 0.000 0.851 105 R HN 0.430 nan 8.270 nan 0.000 0.434 106 Q N 0.157 119.917 119.800 -0.067 0.000 2.050 106 Q HA -0.099 4.237 4.340 -0.007 0.000 0.202 106 Q C 2.232 178.175 176.000 -0.095 0.000 0.980 106 Q CA 1.716 57.481 55.803 -0.064 0.000 0.840 106 Q CB -0.436 28.281 28.738 -0.035 0.000 0.898 106 Q HN 0.333 nan 8.270 nan 0.000 0.424 107 A N 0.527 123.268 122.820 -0.132 0.000 1.892 107 A HA -0.168 4.148 4.320 -0.007 0.000 0.218 107 A C 2.476 179.939 177.584 -0.202 0.000 1.188 107 A CA 1.971 53.910 52.037 -0.163 0.000 0.631 107 A CB -0.837 18.036 19.000 -0.213 0.000 0.822 107 A HN 0.217 nan 8.150 nan 0.000 0.447 108 V N -0.248 119.491 119.914 -0.292 0.000 2.270 108 V HA -0.228 3.888 4.120 -0.007 0.000 0.245 108 V C 2.655 178.666 176.094 -0.139 0.000 1.043 108 V CA 2.233 64.388 62.300 -0.241 0.000 1.014 108 V CB -0.800 30.854 31.823 -0.282 0.000 0.645 108 V HN 0.640 nan 8.190 nan 0.000 0.447 109 R N -0.241 120.188 120.500 -0.119 0.000 2.073 109 R HA -0.176 4.160 4.340 -0.007 0.000 0.234 109 R C 2.420 178.680 176.300 -0.068 0.000 1.134 109 R CA 2.156 58.205 56.100 -0.085 0.000 0.952 109 R CB -0.537 29.719 30.300 -0.075 0.000 0.850 109 R HN 0.516 nan 8.270 nan 0.000 0.433 110 T N 0.569 115.084 114.554 -0.066 0.000 2.720 110 T HA -0.160 4.186 4.350 -0.007 0.000 0.268 110 T C 1.741 176.415 174.700 -0.044 0.000 1.037 110 T CA 1.500 63.571 62.100 -0.048 0.000 1.144 110 T CB -0.280 68.561 68.868 -0.045 0.000 0.864 110 T HN 0.481 nan 8.240 nan 0.000 0.444 111 A N 0.952 123.739 122.820 -0.056 0.000 1.898 111 A HA 0.036 4.352 4.320 -0.007 0.000 0.216 111 A C 2.295 179.856 177.584 -0.038 0.000 1.181 111 A CA 1.176 53.186 52.037 -0.045 0.000 0.620 111 A CB -0.795 18.172 19.000 -0.055 0.000 0.819 111 A HN 0.475 nan 8.150 nan 0.000 0.442 112 L N -0.717 120.477 121.223 -0.048 0.000 2.083 112 L HA -0.185 4.151 4.340 -0.007 0.000 0.209 112 L C 2.510 179.362 176.870 -0.031 0.000 1.083 112 L CA 1.545 56.361 54.840 -0.041 0.000 0.752 112 L CB -0.503 41.525 42.059 -0.053 0.000 0.899 112 L HN 0.455 nan 8.230 nan 0.000 0.433 113 E N -0.005 120.176 120.200 -0.030 0.000 2.208 113 E HA -0.149 4.197 4.350 -0.007 0.000 0.193 113 E C 1.012 177.607 176.600 -0.008 0.000 0.988 113 E CA 0.938 57.327 56.400 -0.019 0.000 0.828 113 E CB -0.051 29.636 29.700 -0.021 0.000 0.763 113 E HN 0.568 nan 8.360 nan 0.000 0.478 114 N N 0.416 119.110 118.700 -0.011 0.000 2.235 114 N HA -0.019 4.717 4.740 -0.007 0.000 0.209 114 N C -0.192 175.317 175.510 -0.001 0.000 1.122 114 N CA -0.156 52.892 53.050 -0.003 0.000 0.845 114 N CB 0.519 39.003 38.487 -0.005 0.000 1.004 114 N HN -0.072 nan 8.380 nan 0.000 0.499 115 Q N 2.172 121.970 119.800 -0.003 0.000 2.307 115 Q HA 0.214 4.550 4.340 -0.007 0.000 0.261 115 Q C -2.498 173.507 176.000 0.009 0.000 1.051 115 Q CA -1.993 53.809 55.803 -0.001 0.000 0.911 115 Q CB 0.521 29.254 28.738 -0.007 0.000 1.227 115 Q HN 0.031 nan 8.270 nan 0.000 0.418 116 P HA -0.002 nan 4.420 nan 0.000 0.266 116 P C -0.749 176.564 177.300 0.022 0.000 1.193 116 P CA 0.453 63.563 63.100 0.017 0.000 0.770 116 P CB 0.413 32.121 31.700 0.013 0.000 0.836 117 N N -2.275 116.446 118.700 0.035 0.000 2.936 117 N HA -0.230 4.506 4.740 -0.007 0.000 0.236 117 N C -0.346 175.204 175.510 0.066 0.000 0.930 117 N CA 0.237 53.317 53.050 0.051 0.000 0.966 117 N CB -1.564 36.946 38.487 0.038 0.000 1.090 117 N HN 0.242 nan 8.380 nan 0.000 0.592 118 L N 1.291 122.541 121.223 0.045 0.000 2.272 118 L HA 0.575 4.911 4.340 -0.007 0.000 0.289 118 L C -0.191 176.702 176.870 0.039 0.000 1.032 118 L CA -0.359 54.498 54.840 0.028 0.000 0.810 118 L CB 1.330 43.386 42.059 -0.005 0.000 1.205 118 L HN 0.211 nan 8.230 nan 0.000 0.422 119 M N 6.012 125.632 119.600 0.033 0.000 2.268 119 M HA 0.561 5.037 4.480 -0.007 0.000 0.344 119 M C -1.409 174.852 176.300 -0.065 0.000 1.106 119 M CA -0.292 55.026 55.300 0.029 0.000 1.010 119 M CB 0.989 33.658 32.600 0.116 0.000 1.649 119 M HN 0.559 nan 8.290 nan 0.000 0.443 120 I N 4.797 125.356 120.570 -0.018 0.000 2.392 120 I HA 0.438 4.604 4.170 -0.007 0.000 0.295 120 I C -1.301 174.846 176.117 0.050 0.000 0.985 120 I CA -0.515 60.764 61.300 -0.035 0.000 1.221 120 I CB 1.463 39.438 38.000 -0.041 0.000 1.366 120 I HN 0.642 nan 8.210 nan 0.000 0.467 121 F N 5.188 125.029 119.950 -0.183 0.000 2.557 121 F HA 0.302 4.825 4.527 -0.007 0.000 0.316 121 F C -0.202 175.538 175.800 -0.100 0.000 1.141 121 F CA -0.483 57.435 58.000 -0.136 0.000 0.922 121 F CB 1.705 40.579 39.000 -0.211 0.000 1.194 121 F HN 0.392 nan 8.300 nan 0.000 0.443 122 Q N 5.835 125.319 119.800 -0.527 0.000 2.423 122 Q HA 0.321 4.657 4.340 -0.007 0.000 0.235 122 Q C -1.261 174.538 176.000 -0.336 0.000 1.100 122 Q CA -0.145 55.453 55.803 -0.343 0.000 0.908 122 Q CB 0.408 28.971 28.738 -0.291 0.000 1.312 122 Q HN 0.570 nan 8.270 nan 0.000 0.497 123 Q N 1.321 121.070 119.800 -0.085 0.000 2.352 123 Q HA 0.420 4.756 4.340 -0.007 0.000 0.270 123 Q C -1.589 174.475 176.000 0.107 0.000 1.006 123 Q CA -0.414 55.418 55.803 0.049 0.000 0.880 123 Q CB 2.162 31.048 28.738 0.247 0.000 1.392 123 Q HN 0.736 nan 8.270 nan 0.000 0.401 124 A N 1.663 124.550 122.820 0.111 0.000 2.371 124 A HA 0.481 4.797 4.320 -0.007 0.000 0.257 124 A C -0.049 177.599 177.584 0.106 0.000 1.089 124 A CA -0.279 51.825 52.037 0.112 0.000 0.794 124 A CB 0.687 19.734 19.000 0.078 0.000 1.029 124 A HN 0.431 nan 8.150 nan 0.000 0.488 125 V N 0.946 120.922 119.914 0.104 0.000 2.686 125 V HA 0.259 4.375 4.120 -0.007 0.000 0.295 125 V C 1.031 177.171 176.094 0.077 0.000 1.057 125 V CA 0.502 62.853 62.300 0.085 0.000 1.012 125 V CB 1.509 33.359 31.823 0.046 0.000 1.006 125 V HN 1.180 nan 8.190 nan 0.000 0.477 126 E N 3.212 123.446 120.200 0.058 0.000 2.206 126 E HA 0.187 4.533 4.350 -0.007 0.000 0.195 126 E C -0.049 176.571 176.600 0.033 0.000 0.935 126 E CA 0.584 57.014 56.400 0.051 0.000 0.875 126 E CB 0.393 30.122 29.700 0.048 0.000 0.841 126 E HN 0.838 nan 8.360 nan 0.000 0.477 127 D N -1.875 118.533 120.400 0.013 0.000 2.755 127 D HA 0.248 4.884 4.640 -0.007 0.000 0.277 127 D C -1.488 174.797 176.300 -0.025 0.000 1.261 127 D CA -0.546 53.446 54.000 -0.014 0.000 0.759 127 D CB 0.596 41.402 40.800 0.009 0.000 1.279 127 D HN 0.044 nan 8.370 nan 0.000 0.420 128 L N 0.729 121.928 121.223 -0.041 0.000 2.416 128 L HA 0.591 4.927 4.340 -0.007 0.000 0.262 128 L C 0.123 176.998 176.870 0.010 0.000 1.093 128 L CA -0.930 53.896 54.840 -0.023 0.000 0.801 128 L CB 0.911 42.943 42.059 -0.045 0.000 1.191 128 L HN 0.319 nan 8.230 nan 0.000 0.459 129 I N 1.554 122.147 120.570 0.039 0.000 2.321 129 I HA 0.367 4.533 4.170 -0.007 0.000 0.291 129 I C -0.772 175.380 176.117 0.059 0.000 0.998 129 I CA -0.561 60.776 61.300 0.062 0.000 1.227 129 I CB 1.582 39.653 38.000 0.119 0.000 1.368 129 I HN 0.150 nan 8.210 nan 0.000 0.466 130 V N 5.905 125.846 119.914 0.046 0.000 2.525 130 V HA 0.361 4.477 4.120 -0.007 0.000 0.299 130 V C -0.526 175.591 176.094 0.038 0.000 1.034 130 V CA -0.632 61.692 62.300 0.039 0.000 0.863 130 V CB 1.801 33.640 31.823 0.026 0.000 0.999 130 V HN 0.704 nan 8.190 nan 0.000 0.423 131 E N 4.266 124.490 120.200 0.039 0.000 2.191 131 E HA 0.508 4.854 4.350 -0.007 0.000 0.263 131 E C -0.373 176.242 176.600 0.026 0.000 0.881 131 E CA -0.695 55.724 56.400 0.031 0.000 0.757 131 E CB 1.161 30.881 29.700 0.032 0.000 1.147 131 E HN 0.644 nan 8.360 nan 0.000 0.414 132 N N 3.447 122.160 118.700 0.021 0.000 2.780 132 N HA -0.166 4.570 4.740 -0.007 0.000 0.248 132 N C -0.975 174.547 175.510 0.020 0.000 1.102 132 N CA 1.160 54.221 53.050 0.018 0.000 0.697 132 N CB -1.046 37.451 38.487 0.015 0.000 1.028 132 N HN 0.833 nan 8.380 nan 0.000 0.554 133 D N -2.192 118.222 120.400 0.024 0.000 2.945 133 D HA -0.244 4.392 4.640 -0.007 0.000 0.225 133 D C 0.332 176.646 176.300 0.023 0.000 1.158 133 D CA 1.408 55.425 54.000 0.028 0.000 0.805 133 D CB -0.918 39.901 40.800 0.031 0.000 1.098 133 D HN 0.755 nan 8.370 nan 0.000 0.426 134 R N 0.236 120.750 120.500 0.024 0.000 2.532 134 R HA 0.446 4.782 4.340 -0.007 0.000 0.297 134 R C -0.103 176.218 176.300 0.036 0.000 0.984 134 R CA -0.810 55.305 56.100 0.025 0.000 0.884 134 R CB 1.592 31.907 30.300 0.025 0.000 1.182 134 R HN -0.076 nan 8.270 nan 0.000 0.442 135 V N 2.373 122.311 119.914 0.039 0.000 2.655 135 V HA 0.183 4.299 4.120 -0.007 0.000 0.300 135 V C 0.355 176.491 176.094 0.069 0.000 1.044 135 V CA -0.232 62.098 62.300 0.050 0.000 1.095 135 V CB 1.312 33.163 31.823 0.046 0.000 0.952 135 V HN 0.690 nan 8.190 nan 0.000 0.485 136 V N 3.399 123.363 119.914 0.083 0.000 3.382 136 V HA 0.695 4.811 4.120 -0.007 0.000 0.296 136 V C 0.766 176.951 176.094 0.151 0.000 1.529 136 V CA 0.975 63.338 62.300 0.105 0.000 1.048 136 V CB 0.163 32.039 31.823 0.088 0.000 0.878 136 V HN 1.546 nan 8.190 nan 0.000 0.442 137 G N -0.071 108.814 108.800 0.141 0.000 2.323 137 G HA2 0.638 4.594 3.960 -0.007 0.000 0.291 137 G HA3 0.638 4.594 3.960 -0.007 0.000 0.291 137 G C -1.528 173.442 174.900 0.117 0.000 1.278 137 G CA 0.223 45.428 45.100 0.176 0.000 0.860 137 G HN 0.929 nan 8.290 nan 0.000 0.504 138 A N -1.111 121.790 122.820 0.136 0.000 2.486 138 A HA 0.795 5.111 4.320 -0.007 0.000 0.300 138 A C -0.975 176.665 177.584 0.093 0.000 1.048 138 A CA -0.443 51.647 52.037 0.088 0.000 0.696 138 A CB 1.891 20.928 19.000 0.063 0.000 1.278 138 A HN 1.733 nan 8.150 nan 0.000 0.405 139 V N 2.048 121.991 119.914 0.048 0.000 2.398 139 V HA 0.617 4.733 4.120 -0.007 0.000 0.286 139 V C 0.815 176.951 176.094 0.070 0.000 1.026 139 V CA -0.087 62.232 62.300 0.032 0.000 0.868 139 V CB 1.194 33.043 31.823 0.042 0.000 0.982 139 V HN 1.101 nan 8.190 nan 0.000 0.443 140 T N 0.793 115.400 114.554 0.087 0.000 2.874 140 T HA 0.196 4.542 4.350 -0.007 0.000 0.281 140 T C 0.943 175.677 174.700 0.056 0.000 0.994 140 T CA -0.246 61.926 62.100 0.120 0.000 1.015 140 T CB 1.467 70.475 68.868 0.233 0.000 1.028 140 T HN 0.668 nan 8.240 nan 0.000 0.523 141 Q N 0.273 120.111 119.800 0.063 0.000 2.152 141 Q HA -0.161 4.175 4.340 -0.007 0.000 0.206 141 Q C 2.063 178.059 176.000 -0.007 0.000 0.985 141 Q CA 1.568 57.388 55.803 0.029 0.000 0.863 141 Q CB -0.253 28.509 28.738 0.040 0.000 0.904 141 Q HN 0.825 nan 8.270 nan 0.000 0.422 142 M N -1.379 118.229 119.600 0.014 0.000 2.267 142 M HA -0.162 4.314 4.480 -0.007 0.000 0.263 142 M C 1.213 177.450 176.300 -0.105 0.000 1.063 142 M CA 1.617 56.910 55.300 -0.011 0.000 1.090 142 M CB -0.030 32.604 32.600 0.057 0.000 1.392 142 M HN 0.598 nan 8.290 nan 0.000 0.422 143 G N 0.564 109.275 108.800 -0.149 0.000 2.163 143 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.213 143 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.213 143 G C -0.316 174.444 174.900 -0.233 0.000 0.991 143 G CA -0.192 44.693 45.100 -0.358 0.000 0.653 143 G HN 0.364 nan 8.290 nan 0.000 0.518 144 L N 1.400 122.538 121.223 -0.142 0.000 2.349 144 L HA 0.678 5.014 4.340 -0.007 0.000 0.275 144 L C 0.296 176.957 176.870 -0.348 0.000 1.115 144 L CA -0.300 54.398 54.840 -0.237 0.000 0.820 144 L CB 0.576 42.500 42.059 -0.225 0.000 1.135 144 L HN 0.150 nan 8.230 nan 0.000 0.445 145 K N 5.254 125.339 120.400 -0.526 0.000 2.221 145 K HA 0.478 4.794 4.320 -0.007 0.000 0.258 145 K C -1.459 174.823 176.600 -0.530 0.000 0.944 145 K CA -0.424 55.506 56.287 -0.596 0.000 0.823 145 K CB 1.641 33.432 32.500 -1.181 0.000 1.113 145 K HN 0.323 nan 8.250 nan 0.000 0.431 146 F N 0.444 120.391 119.950 -0.005 0.000 2.495 146 F HA 0.359 4.882 4.527 -0.006 0.000 0.327 146 F C 0.529 176.512 175.800 0.304 0.000 1.103 146 F CA -0.870 57.241 58.000 0.184 0.000 0.949 146 F CB 1.754 40.757 39.000 0.005 0.000 1.142 146 F HN 0.112 nan 8.300 nan 0.000 0.457 147 R N 1.235 122.083 120.500 0.580 0.000 2.368 147 R HA 0.938 5.274 4.340 -0.007 0.000 0.302 147 R C -0.433 176.078 176.300 0.351 0.000 1.002 147 R CA -0.880 55.464 56.100 0.407 0.000 0.929 147 R CB 1.139 31.596 30.300 0.261 0.000 1.073 147 R HN 0.888 nan 8.270 nan 0.000 0.464 148 A N 1.177 124.145 122.820 0.246 0.000 2.606 148 A HA 0.500 4.816 4.320 -0.007 0.000 0.293 148 A C 0.098 177.767 177.584 0.142 0.000 1.082 148 A CA -0.777 51.381 52.037 0.202 0.000 0.685 148 A CB 1.456 20.564 19.000 0.179 0.000 1.284 148 A HN 0.734 nan 8.150 nan 0.000 0.408 149 K N -0.067 120.407 120.400 0.124 0.000 2.314 149 K HA 0.395 4.711 4.320 -0.007 0.000 0.198 149 K C 0.501 177.175 176.600 0.124 0.000 1.045 149 K CA 1.281 57.631 56.287 0.106 0.000 0.988 149 K CB 0.408 32.961 32.500 0.088 0.000 0.783 149 K HN 0.841 nan 8.250 nan 0.000 0.484 150 A N 0.686 123.587 122.820 0.134 0.000 2.574 150 A HA 0.575 4.891 4.320 -0.007 0.000 0.297 150 A C -1.402 176.267 177.584 0.142 0.000 1.062 150 A CA -0.636 51.513 52.037 0.186 0.000 0.686 150 A CB 1.886 21.021 19.000 0.226 0.000 1.285 150 A HN -0.097 nan 8.150 nan 0.000 0.403 151 V N 1.454 121.473 119.914 0.176 0.000 2.686 151 V HA 0.505 4.621 4.120 -0.007 0.000 0.306 151 V C -0.675 175.498 176.094 0.131 0.000 1.065 151 V CA -0.578 61.775 62.300 0.088 0.000 0.894 151 V CB 1.886 33.726 31.823 0.028 0.000 1.004 151 V HN 0.767 nan 8.190 nan 0.000 0.424 152 V N 5.921 125.865 119.914 0.049 0.000 2.347 152 V HA 0.442 4.558 4.120 -0.007 0.000 0.280 152 V C -0.063 175.987 176.094 -0.074 0.000 1.021 152 V CA -0.445 61.881 62.300 0.044 0.000 0.847 152 V CB 1.578 33.418 31.823 0.028 0.000 0.990 152 V HN 0.632 nan 8.190 nan 0.000 0.444 153 L N 4.074 125.172 121.223 -0.208 0.000 2.307 153 L HA 0.480 4.816 4.340 -0.007 0.000 0.282 153 L C 0.853 177.642 176.870 -0.135 0.000 1.051 153 L CA 0.226 54.878 54.840 -0.314 0.000 0.804 153 L CB 2.030 43.634 42.059 -0.758 0.000 1.197 153 L HN 0.785 nan 8.230 nan 0.000 0.431 154 T N 1.944 116.532 114.554 0.057 0.000 3.358 154 T HA 0.225 4.571 4.350 -0.007 0.000 0.263 154 T C -0.625 174.204 174.700 0.216 0.000 0.998 154 T CA 0.056 62.234 62.100 0.130 0.000 1.130 154 T CB 1.018 69.933 68.868 0.077 0.000 1.165 154 T HN 0.308 nan 8.240 nan 0.000 0.426 155 V N -0.512 119.556 119.914 0.257 0.000 3.234 155 V HA 0.650 4.766 4.120 -0.007 0.000 0.280 155 V C -1.336 174.729 176.094 -0.048 0.000 1.580 155 V CA 0.441 62.750 62.300 0.016 0.000 1.032 155 V CB 1.592 33.384 31.823 -0.051 0.000 1.203 155 V HN 0.833 nan 8.190 nan 0.000 0.459 156 G N 1.681 110.186 108.800 -0.491 0.000 2.345 156 G HA2 0.536 4.492 3.960 -0.007 0.000 0.285 156 G HA3 0.536 4.492 3.960 -0.007 0.000 0.285 156 G C 0.630 175.223 174.900 -0.513 0.000 1.297 156 G CA 0.439 45.315 45.100 -0.373 0.000 0.875 156 G HN 1.752 nan 8.290 nan 0.000 0.506 157 T N -0.356 114.042 114.554 -0.261 0.000 2.881 157 T HA 0.176 4.522 4.350 -0.007 0.000 0.270 157 T C 2.063 176.702 174.700 -0.102 0.000 1.068 157 T CA 2.685 64.681 62.100 -0.174 0.000 1.131 157 T CB -0.724 68.097 68.868 -0.078 0.000 0.871 157 T HN 1.280 nan 8.240 nan 0.000 0.479 158 F N 0.251 120.198 119.950 -0.004 0.000 2.494 158 F HA 0.244 4.766 4.527 -0.007 0.000 0.298 158 F C 1.511 177.365 175.800 0.090 0.000 1.106 158 F CA 0.086 58.116 58.000 0.050 0.000 1.452 158 F CB -0.475 38.568 39.000 0.071 0.000 1.085 158 F HN 0.107 nan 8.300 nan 0.000 0.569 159 L N 0.536 121.490 121.223 -0.448 0.000 2.591 159 L HA 0.026 4.362 4.340 -0.007 0.000 0.228 159 L C 1.453 178.295 176.870 -0.047 0.000 1.133 159 L CA 1.037 55.733 54.840 -0.240 0.000 0.880 159 L CB -0.588 41.231 42.059 -0.401 0.000 1.033 159 L HN 0.469 nan 8.230 nan 0.000 0.450 160 D N 0.621 120.993 120.400 -0.046 0.000 3.927 160 D HA -0.239 4.397 4.640 -0.007 0.000 0.204 160 D C 1.078 177.372 176.300 -0.011 0.000 1.093 160 D CA 1.312 55.308 54.000 -0.006 0.000 2.340 160 D CB -1.268 39.541 40.800 0.016 0.000 1.185 160 D HN 0.387 nan 8.370 nan 0.000 0.443 161 G N 2.407 111.235 108.800 0.046 0.000 2.306 161 G HA2 0.129 4.085 3.960 -0.007 0.000 0.274 161 G HA3 0.129 4.085 3.960 -0.007 0.000 0.274 161 G C 0.218 175.120 174.900 0.002 0.000 0.890 161 G CA 2.020 47.151 45.100 0.052 0.000 1.298 161 G HN 1.048 nan 8.290 nan 0.000 0.445 162 K N -0.210 120.199 120.400 0.015 0.000 2.211 162 K HA 0.951 5.267 4.320 -0.007 0.000 0.275 162 K C 0.872 177.459 176.600 -0.022 0.000 1.024 162 K CA 0.153 56.430 56.287 -0.016 0.000 0.887 162 K CB 0.882 33.375 32.500 -0.012 0.000 1.084 162 K HN 1.956 nan 8.250 nan 0.000 0.463 181 I N 1.902 122.513 120.570 0.069 0.000 2.821 181 I HA 0.164 4.330 4.170 -0.007 0.000 0.294 181 I C -1.451 174.715 176.117 0.081 0.000 1.210 181 I CA -1.257 60.093 61.300 0.084 0.000 1.430 181 I CB -0.119 37.958 38.000 0.129 0.000 1.356 181 I HN 0.527 nan 8.210 nan 0.000 0.563 182 P HA -0.203 nan 4.420 nan 0.000 0.220 182 P C 1.556 178.883 177.300 0.046 0.000 1.144 182 P CA 0.849 63.979 63.100 0.049 0.000 0.800 182 P CB 0.193 31.918 31.700 0.041 0.000 0.772 183 L N -0.175 121.078 121.223 0.050 0.000 2.095 183 L HA -0.077 4.259 4.340 -0.007 0.000 0.204 183 L C 2.185 179.100 176.870 0.075 0.000 1.080 183 L CA 2.063 56.909 54.840 0.010 0.000 0.759 183 L CB -1.434 40.580 42.059 -0.075 0.000 0.914 183 L HN -0.035 nan 8.230 nan 0.000 0.439 184 S N -0.558 115.249 115.700 0.178 0.000 2.382 184 S HA -0.252 4.214 4.470 -0.007 0.000 0.228 184 S C 2.182 176.892 174.600 0.184 0.000 1.027 184 S CA 1.147 59.503 58.200 0.260 0.000 0.991 184 S CB -0.754 62.598 63.200 0.254 0.000 0.823 184 S HN 0.550 nan 8.310 nan 0.000 0.469 185 R N 1.522 122.091 120.500 0.116 0.000 2.189 185 R HA 0.067 4.403 4.340 -0.007 0.000 0.223 185 R C 2.575 178.912 176.300 0.062 0.000 1.092 185 R CA 0.812 56.959 56.100 0.078 0.000 0.989 185 R CB -0.135 30.199 30.300 0.057 0.000 0.876 185 R HN 0.552 nan 8.270 nan 0.000 0.457 186 R N -0.066 120.467 120.500 0.055 0.000 2.066 186 R HA -0.044 4.292 4.340 -0.007 0.000 0.224 186 R C 1.708 178.023 176.300 0.025 0.000 1.122 186 R CA 0.644 56.761 56.100 0.027 0.000 0.974 186 R CB -0.091 30.212 30.300 0.006 0.000 0.871 186 R HN 0.146 nan 8.270 nan 0.000 0.435 187 L N 1.456 122.706 121.223 0.045 0.000 2.201 187 L HA -0.027 4.309 4.340 -0.007 0.000 0.212 187 L C 2.367 179.311 176.870 0.124 0.000 1.105 187 L CA 1.516 56.367 54.840 0.019 0.000 0.775 187 L CB -0.753 41.263 42.059 -0.073 0.000 0.913 187 L HN 0.190 nan 8.230 nan 0.000 0.440 188 R N -0.658 119.948 120.500 0.176 0.000 2.115 188 R HA -0.088 4.248 4.340 -0.007 0.000 0.226 188 R C 1.960 178.281 176.300 0.035 0.000 1.100 188 R CA 0.784 56.960 56.100 0.127 0.000 0.980 188 R CB -0.091 30.272 30.300 0.105 0.000 0.875 188 R HN 0.445 nan 8.270 nan 0.000 0.445 189 E N 0.498 120.709 120.200 0.018 0.000 2.268 189 E HA -0.055 4.291 4.350 -0.007 0.000 0.195 189 E C 0.143 176.714 176.600 -0.049 0.000 0.995 189 E CA 0.342 56.735 56.400 -0.011 0.000 0.836 189 E CB 0.096 29.794 29.700 -0.003 0.000 0.763 189 E HN 0.231 nan 8.360 nan 0.000 0.491 190 L N 1.886 123.066 121.223 -0.073 0.000 2.436 190 L HA 0.097 4.433 4.340 -0.007 0.000 0.265 190 L C -1.534 175.185 176.870 -0.253 0.000 1.168 190 L CA -1.641 53.095 54.840 -0.173 0.000 0.815 190 L CB 0.199 42.141 42.059 -0.196 0.000 1.109 190 L HN -0.115 nan 8.230 nan 0.000 0.462 191 P HA -0.050 nan 4.420 nan 0.000 0.278 191 P C -0.101 176.898 177.300 -0.501 0.000 1.366 191 P CA 0.573 63.395 63.100 -0.463 0.000 0.750 191 P CB -0.250 31.110 31.700 -0.567 0.000 1.271 192 L N 0.268 121.269 121.223 -0.369 0.000 2.397 192 L HA 0.172 4.508 4.340 -0.007 0.000 0.271 192 L C 1.218 178.109 176.870 0.035 0.000 1.148 192 L CA -0.318 54.444 54.840 -0.131 0.000 0.825 192 L CB 0.381 42.433 42.059 -0.012 0.000 1.117 192 L HN -0.150 nan 8.230 nan 0.000 0.456 193 R N 2.181 122.720 120.500 0.064 0.000 2.202 193 R HA 0.387 4.723 4.340 -0.007 0.000 0.334 193 R C -0.923 175.342 176.300 -0.058 0.000 1.036 193 R CA -0.553 55.550 56.100 0.005 0.000 0.878 193 R CB 1.355 31.655 30.300 0.000 0.000 1.067 193 R HN 0.330 nan 8.270 nan 0.000 0.457 194 V N 3.173 122.975 119.914 -0.186 0.000 2.432 194 V HA 0.413 4.529 4.120 -0.007 0.000 0.275 194 V C 0.881 176.660 176.094 -0.527 0.000 1.043 194 V CA -0.361 61.675 62.300 -0.439 0.000 0.925 194 V CB 1.425 32.999 31.823 -0.414 0.000 0.985 194 V HN 0.948 nan 8.190 nan 0.000 0.466 195 G N 4.613 112.832 108.800 -0.969 0.000 2.705 195 G HA2 0.690 4.646 3.960 -0.007 0.000 0.299 195 G HA3 0.690 4.646 3.960 -0.007 0.000 0.299 195 G C -0.795 173.622 174.900 -0.804 0.000 1.315 195 G CA -0.771 43.694 45.100 -1.059 0.000 1.045 195 G HN 0.487 nan 8.290 nan 0.000 0.517 196 R N -0.638 119.642 120.500 -0.366 0.000 2.628 196 R HA 0.521 4.857 4.340 -0.007 0.000 0.288 196 R C -1.502 174.812 176.300 0.024 0.000 0.980 196 R CA -0.633 55.375 56.100 -0.153 0.000 0.891 196 R CB 2.231 32.450 30.300 -0.134 0.000 1.188 196 R HN 0.366 nan 8.270 nan 0.000 0.450 197 L N 1.797 122.924 121.223 -0.161 0.000 2.386 197 L HA 0.533 4.869 4.340 -0.007 0.000 0.271 197 L C -0.157 176.534 176.870 -0.297 0.000 0.993 197 L CA -0.605 54.083 54.840 -0.253 0.000 0.819 197 L CB 1.947 43.713 42.059 -0.488 0.000 1.294 197 L HN 0.624 nan 8.230 nan 0.000 0.414 198 K N 1.750 122.078 120.400 -0.119 0.000 2.464 198 K HA 0.629 4.945 4.320 -0.007 0.000 0.252 198 K C -0.395 176.228 176.600 0.038 0.000 1.000 198 K CA -0.642 55.629 56.287 -0.028 0.000 0.951 198 K CB 0.825 33.324 32.500 -0.001 0.000 1.183 198 K HN 0.599 nan 8.250 nan 0.000 0.445 199 T N 0.110 114.736 114.554 0.121 0.000 2.913 199 T HA 0.712 5.058 4.350 -0.007 0.000 0.287 199 T C 0.590 175.390 174.700 0.167 0.000 1.008 199 T CA -0.256 61.942 62.100 0.164 0.000 1.067 199 T CB 1.751 70.774 68.868 0.259 0.000 0.996 199 T HN 0.783 nan 8.240 nan 0.000 0.513 200 G N 0.248 109.120 108.800 0.121 0.000 2.687 200 G HA2 0.546 4.502 3.960 -0.007 0.000 0.301 200 G HA3 0.546 4.502 3.960 -0.007 0.000 0.301 200 G C -1.047 173.856 174.900 0.006 0.000 1.416 200 G CA -0.502 44.645 45.100 0.079 0.000 1.005 200 G HN 0.702 nan 8.290 nan 0.000 0.509 201 T N 3.490 117.955 114.554 -0.148 0.000 2.823 201 T HA 0.704 5.050 4.350 -0.007 0.000 0.279 201 T C -2.372 172.133 174.700 -0.326 0.000 0.998 201 T CA -1.549 60.401 62.100 -0.248 0.000 0.994 201 T CB 2.109 70.724 68.868 -0.422 0.000 0.960 201 T HN 0.370 nan 8.240 nan 0.000 0.448 202 P HA 0.345 nan 4.420 nan 0.000 0.276 202 P C -2.839 174.256 177.300 -0.342 0.000 1.252 202 P CA -1.956 60.931 63.100 -0.357 0.000 0.802 202 P CB -0.218 31.196 31.700 -0.476 0.000 1.035 203 P HA 0.187 nan 4.420 nan 0.000 0.271 203 P C -0.316 176.881 177.300 -0.171 0.000 1.216 203 P CA -0.009 62.993 63.100 -0.163 0.000 0.771 203 P CB 0.397 32.017 31.700 -0.133 0.000 0.864 204 R N 2.850 123.291 120.500 -0.099 0.000 2.308 204 R HA 0.410 4.746 4.340 -0.007 0.000 0.305 204 R C 0.251 176.534 176.300 -0.029 0.000 1.053 204 R CA -0.553 55.512 56.100 -0.060 0.000 0.957 204 R CB -0.101 30.201 30.300 0.003 0.000 1.022 204 R HN 0.419 nan 8.270 nan 0.000 0.461 205 I N 1.307 121.861 120.570 -0.028 0.000 2.498 205 I HA 0.194 4.360 4.170 -0.007 0.000 0.301 205 I C 0.275 176.396 176.117 0.006 0.000 0.984 205 I CA -0.969 60.316 61.300 -0.023 0.000 1.204 205 I CB 1.374 39.343 38.000 -0.052 0.000 1.362 205 I HN 0.429 nan 8.210 nan 0.000 0.471 206 D N 3.915 124.314 120.400 -0.002 0.000 2.339 206 D HA 0.281 4.917 4.640 -0.007 0.000 0.256 206 D C 0.966 177.268 176.300 0.002 0.000 1.214 206 D CA -0.040 53.966 54.000 0.009 0.000 0.877 206 D CB 1.513 42.315 40.800 0.002 0.000 1.111 206 D HN 0.642 nan 8.370 nan 0.000 0.478 207 A N 5.019 127.873 122.820 0.057 0.000 1.978 207 A HA -0.213 4.103 4.320 -0.007 0.000 0.220 207 A C 2.072 179.691 177.584 0.057 0.000 1.170 207 A CA 1.204 53.317 52.037 0.127 0.000 0.636 207 A CB -0.192 18.950 19.000 0.237 0.000 0.810 207 A HN 0.656 nan 8.150 nan 0.000 0.448 208 R N -0.437 120.081 120.500 0.030 0.000 2.127 208 R HA -0.103 4.233 4.340 -0.007 0.000 0.238 208 R C 1.804 178.072 176.300 -0.054 0.000 1.134 208 R CA 1.741 57.843 56.100 0.003 0.000 0.975 208 R CB -0.541 29.763 30.300 0.007 0.000 0.865 208 R HN 0.685 nan 8.270 nan 0.000 0.447 209 T N -2.355 112.148 114.554 -0.084 0.000 3.186 209 T HA 0.349 4.695 4.350 -0.007 0.000 0.257 209 T C 0.410 174.997 174.700 -0.189 0.000 1.029 209 T CA -0.253 61.782 62.100 -0.108 0.000 0.916 209 T CB -0.074 68.750 68.868 -0.073 0.000 1.041 209 T HN -0.058 nan 8.240 nan 0.000 0.562 210 I N 1.263 121.643 120.570 -0.317 0.000 2.530 210 I HA 0.395 4.561 4.170 -0.007 0.000 0.297 210 I C -0.803 174.955 176.117 -0.599 0.000 1.011 210 I CA -1.081 59.902 61.300 -0.529 0.000 1.107 210 I CB 2.014 39.504 38.000 -0.850 0.000 1.285 210 I HN -0.009 nan 8.210 nan 0.000 0.436 211 D N 4.977 125.110 120.400 -0.445 0.000 2.441 211 D HA 0.211 4.847 4.640 -0.007 0.000 0.221 211 D C 0.414 176.528 176.300 -0.310 0.000 1.156 211 D CA -0.032 53.788 54.000 -0.299 0.000 0.896 211 D CB 0.462 41.173 40.800 -0.148 0.000 1.028 211 D HN 0.235 nan 8.370 nan 0.000 0.509 212 F N 1.210 121.066 119.950 -0.156 0.000 2.367 212 F HA -0.083 4.441 4.527 -0.006 0.000 0.298 212 F C 2.689 178.484 175.800 -0.009 0.000 1.094 212 F CA 0.628 58.488 58.000 -0.233 0.000 1.409 212 F CB -0.451 38.193 39.000 -0.593 0.000 1.064 212 F HN 0.384 nan 8.300 nan 0.000 0.528 213 S N 0.143 115.942 115.700 0.165 0.000 2.442 213 S HA -0.118 4.348 4.470 -0.007 0.000 0.236 213 S C 1.706 176.377 174.600 0.117 0.000 1.007 213 S CA 1.064 59.352 58.200 0.147 0.000 0.965 213 S CB -1.239 62.017 63.200 0.095 0.000 0.773 213 S HN 0.261 nan 8.310 nan 0.000 0.504 214 V N -1.336 118.629 119.914 0.085 0.000 3.577 214 V HA 0.518 4.634 4.120 -0.007 0.000 0.294 214 V C 0.062 176.213 176.094 0.097 0.000 1.317 214 V CA -0.315 62.025 62.300 0.067 0.000 1.169 214 V CB -1.084 30.754 31.823 0.025 0.000 1.011 214 V HN 0.427 nan 8.190 nan 0.000 0.426 215 L N 1.106 122.430 121.223 0.168 0.000 2.388 215 L HA 0.865 5.201 4.340 -0.007 0.000 0.264 215 L C 0.326 177.336 176.870 0.233 0.000 0.998 215 L CA -0.771 54.194 54.840 0.210 0.000 0.817 215 L CB 1.933 44.157 42.059 0.276 0.000 1.338 215 L HN 0.135 nan 8.230 nan 0.000 0.414 216 A N 2.246 125.148 122.820 0.138 0.000 2.440 216 A HA 0.385 4.701 4.320 -0.007 0.000 0.251 216 A C -0.306 177.241 177.584 -0.062 0.000 1.089 216 A CA -0.080 51.992 52.037 0.057 0.000 0.779 216 A CB 0.262 19.289 19.000 0.046 0.000 1.022 216 A HN 0.744 nan 8.150 nan 0.000 0.492 217 Q N 0.523 120.222 119.800 -0.169 0.000 2.230 217 Q HA 0.389 4.725 4.340 -0.007 0.000 0.248 217 Q C -0.419 175.424 176.000 -0.262 0.000 0.915 217 Q CA -0.234 55.292 55.803 -0.462 0.000 0.900 217 Q CB 1.424 29.896 28.738 -0.444 0.000 1.229 217 Q HN 0.775 nan 8.270 nan 0.000 0.439 218 Q N 2.405 121.991 119.800 -0.356 0.000 2.309 218 Q HA 0.237 4.573 4.340 -0.007 0.000 0.270 218 Q C -1.338 174.494 176.000 -0.279 0.000 1.023 218 Q CA -0.388 55.325 55.803 -0.150 0.000 0.758 218 Q CB 0.979 29.740 28.738 0.038 0.000 1.247 218 Q HN 0.674 nan 8.270 nan 0.000 0.455 219 H N 1.400 120.430 119.070 -0.066 0.000 2.567 219 H HA 0.405 4.957 4.556 -0.007 0.000 0.345 219 H C 0.279 175.586 175.328 -0.034 0.000 1.169 219 H CA -0.309 55.705 56.048 -0.056 0.000 1.227 219 H CB 1.749 31.482 29.762 -0.048 0.000 1.607 219 H HN 0.813 nan 8.280 nan 0.000 0.534 220 G N 0.404 109.269 108.800 0.109 0.000 2.653 220 G HA2 0.034 3.990 3.960 -0.007 0.000 0.265 220 G HA3 0.034 3.990 3.960 -0.007 0.000 0.265 220 G C -0.357 174.586 174.900 0.072 0.000 1.237 220 G CA -0.443 44.700 45.100 0.072 0.000 0.946 220 G HN 0.510 nan 8.290 nan 0.000 0.522 221 D N -0.870 119.563 120.400 0.055 0.000 2.313 221 D HA 0.249 4.885 4.640 -0.007 0.000 0.247 221 D C -0.148 176.167 176.300 0.026 0.000 1.094 221 D CA 0.205 54.223 54.000 0.030 0.000 0.925 221 D CB 1.114 41.920 40.800 0.011 0.000 1.188 221 D HN 0.362 nan 8.370 nan 0.000 0.430 222 N N 0.776 119.481 118.700 0.007 0.000 2.399 222 N HA 0.357 5.093 4.740 -0.007 0.000 0.284 222 N C -2.232 173.271 175.510 -0.011 0.000 1.025 222 N CA -1.179 51.870 53.050 -0.003 0.000 0.885 222 N CB 1.325 39.807 38.487 -0.008 0.000 1.339 222 N HN 0.235 nan 8.380 nan 0.000 0.487 223 P HA 0.122 nan 4.420 nan 0.000 0.273 223 P C -0.663 176.620 177.300 -0.029 0.000 1.250 223 P CA -0.134 62.950 63.100 -0.027 0.000 0.793 223 P CB 0.741 32.417 31.700 -0.039 0.000 1.011 224 M N 1.305 120.883 119.600 -0.037 0.000 2.219 224 M HA 0.186 4.662 4.480 -0.007 0.000 0.353 224 M C -1.888 174.350 176.300 -0.104 0.000 1.304 224 M CA -1.409 53.869 55.300 -0.036 0.000 1.115 224 M CB 0.081 32.679 32.600 -0.004 0.000 1.664 224 M HN 0.234 nan 8.290 nan 0.000 0.459 225 P HA 0.136 nan 4.420 nan 0.000 0.270 225 P C -1.092 176.049 177.300 -0.264 0.000 1.223 225 P CA -0.300 62.704 63.100 -0.160 0.000 0.785 225 P CB 0.521 32.150 31.700 -0.120 0.000 0.923 226 V N 2.655 122.431 119.914 -0.230 0.000 2.531 226 V HA 0.207 4.324 4.120 -0.007 0.000 0.301 226 V C 0.595 176.610 176.094 -0.132 0.000 1.034 226 V CA -0.191 62.011 62.300 -0.164 0.000 0.865 226 V CB 1.346 33.076 31.823 -0.155 0.000 0.995 226 V HN 0.447 nan 8.190 nan 0.000 0.424 227 F N 1.819 121.769 119.950 0.001 0.000 2.149 227 F HA 0.042 4.565 4.527 -0.006 0.000 0.294 227 F C 1.899 177.604 175.800 -0.157 0.000 1.095 227 F CA 1.457 59.437 58.000 -0.034 0.000 1.276 227 F CB 0.199 39.251 39.000 0.085 0.000 1.023 227 F HN 0.516 nan 8.300 nan 0.000 0.480 228 S N -0.645 115.138 115.700 0.139 0.000 2.565 228 S HA 0.094 4.560 4.470 -0.007 0.000 0.276 228 S C 0.901 175.479 174.600 -0.038 0.000 1.326 228 S CA -0.534 57.705 58.200 0.064 0.000 1.045 228 S CB 0.258 63.531 63.200 0.121 0.000 0.918 228 S HN 0.133 nan 8.310 nan 0.000 0.505 229 F N 2.451 122.460 119.950 0.099 0.000 2.407 229 F HA 0.068 4.589 4.527 -0.010 0.000 0.299 229 F C 2.027 177.865 175.800 0.063 0.000 1.097 229 F CA 0.584 58.631 58.000 0.078 0.000 1.422 229 F CB -0.045 39.008 39.000 0.090 0.000 1.067 229 F HN 0.468 nan 8.300 nan 0.000 0.539 230 M N -0.290 119.446 119.600 0.225 0.000 2.428 230 M HA 0.248 4.724 4.480 -0.007 0.000 0.239 230 M C 1.095 177.443 176.300 0.080 0.000 1.121 230 M CA 0.170 55.554 55.300 0.142 0.000 1.019 230 M CB -1.069 31.609 32.600 0.129 0.000 1.485 230 M HN 0.001 nan 8.290 nan 0.000 0.484 231 G N 1.439 110.275 108.800 0.060 0.000 2.511 231 G HA2 0.486 4.442 3.960 -0.007 0.000 0.316 231 G HA3 0.486 4.442 3.960 -0.007 0.000 0.316 231 G C -0.507 174.367 174.900 -0.043 0.000 1.210 231 G CA -0.503 44.605 45.100 0.015 0.000 0.969 231 G HN 0.521 nan 8.290 nan 0.000 0.492 232 N N -2.771 115.866 118.700 -0.105 0.000 2.647 232 N HA 0.525 5.261 4.740 -0.007 0.000 0.266 232 N C 0.645 175.934 175.510 -0.369 0.000 1.373 232 N CA -0.146 52.796 53.050 -0.179 0.000 0.807 232 N CB 1.575 39.991 38.487 -0.120 0.000 1.513 232 N HN 0.479 nan 8.380 nan 0.000 0.505 233 A N -0.072 122.494 122.820 -0.424 0.000 2.066 233 A HA -0.068 4.248 4.320 -0.007 0.000 0.218 233 A C 1.901 179.173 177.584 -0.520 0.000 1.157 233 A CA 1.509 53.131 52.037 -0.693 0.000 0.670 233 A CB -1.164 17.593 19.000 -0.404 0.000 0.804 233 A HN 0.809 nan 8.150 nan 0.000 0.453 234 S N -0.556 114.975 115.700 -0.281 0.000 2.481 234 S HA -0.157 4.309 4.470 -0.007 0.000 0.231 234 S C 1.663 176.193 174.600 -0.116 0.000 0.996 234 S CA 1.040 59.148 58.200 -0.153 0.000 0.942 234 S CB -0.420 62.723 63.200 -0.095 0.000 0.768 234 S HN 0.678 nan 8.310 nan 0.000 0.520 235 Q N 0.433 120.135 119.800 -0.164 0.000 2.291 235 Q HA 0.016 4.352 4.340 -0.007 0.000 0.205 235 Q C 0.033 176.083 176.000 0.084 0.000 0.970 235 Q CA 0.709 56.487 55.803 -0.042 0.000 0.876 235 Q CB -0.171 28.553 28.738 -0.023 0.000 0.935 235 Q HN 0.791 nan 8.270 nan 0.000 0.455 236 H N 1.137 120.199 119.070 -0.013 0.000 2.707 236 H HA 0.113 4.666 4.556 -0.006 0.000 0.359 236 H C -1.841 173.526 175.328 0.065 0.000 1.113 236 H CA -2.015 54.060 56.048 0.045 0.000 1.422 236 H CB 0.452 30.211 29.762 -0.006 0.000 1.443 236 H HN 0.128 nan 8.280 nan 0.000 0.591 237 P HA -0.014 nan 4.420 nan 0.000 0.297 237 P C -0.475 176.903 177.300 0.130 0.000 1.303 237 P CA -0.680 62.504 63.100 0.139 0.000 0.753 237 P CB 0.675 32.442 31.700 0.112 0.000 1.281 238 Q N 0.078 119.931 119.800 0.089 0.000 2.304 238 Q HA -0.042 4.294 4.340 -0.007 0.000 0.301 238 Q C -0.274 175.776 176.000 0.083 0.000 1.063 238 Q CA 0.446 56.295 55.803 0.076 0.000 0.947 238 Q CB 0.257 29.027 28.738 0.053 0.000 1.201 238 Q HN 0.254 nan 8.270 nan 0.000 0.389 239 Q N 2.491 122.345 119.800 0.089 0.000 2.241 239 Q HA 0.435 4.771 4.340 -0.007 0.000 0.254 239 Q C -0.356 175.682 176.000 0.064 0.000 0.917 239 Q CA -0.353 55.504 55.803 0.090 0.000 0.919 239 Q CB 1.687 30.497 28.738 0.119 0.000 1.237 239 Q HN 0.547 nan 8.270 nan 0.000 0.434 240 V N -0.836 119.096 119.914 0.030 0.000 3.102 240 V HA 0.793 4.909 4.120 -0.007 0.000 0.312 240 V C -2.639 173.404 176.094 -0.085 0.000 1.135 240 V CA -2.447 59.850 62.300 -0.005 0.000 1.022 240 V CB 1.960 33.775 31.823 -0.014 0.000 1.056 240 V HN 0.591 nan 8.190 nan 0.000 0.436 241 P HA 0.493 nan 4.420 nan 0.000 0.281 241 P C -0.862 176.266 177.300 -0.287 0.000 1.264 241 P CA -0.454 62.373 63.100 -0.456 0.000 0.824 241 P CB 1.508 32.645 31.700 -0.939 0.000 1.092 242 C N 0.721 119.866 119.300 -0.258 0.000 2.365 242 C HA 0.480 4.936 4.460 -0.007 0.000 0.349 242 C C -0.126 174.765 174.990 -0.166 0.000 1.191 242 C CA -0.227 58.760 59.018 -0.053 0.000 2.114 242 C CB -0.403 27.386 27.740 0.082 0.000 2.367 242 C HN 0.479 nan 8.230 nan 0.000 0.530 243 Y N 1.446 121.762 120.300 0.028 0.000 2.331 243 Y HA 0.543 5.089 4.550 -0.006 0.000 0.338 243 Y C 0.371 176.253 175.900 -0.031 0.000 0.976 243 Y CA -0.461 57.663 58.100 0.039 0.000 1.137 243 Y CB 0.608 39.172 38.460 0.173 0.000 1.172 243 Y HN 0.436 nan 8.280 nan 0.000 0.478 244 I N 3.306 123.839 120.570 -0.061 0.000 2.337 244 I HA 0.231 4.397 4.170 -0.007 0.000 0.291 244 I C 0.452 176.402 176.117 -0.278 0.000 1.046 244 I CA 0.055 61.125 61.300 -0.383 0.000 1.324 244 I CB 0.977 38.664 38.000 -0.522 0.000 1.409 244 I HN 0.588 nan 8.210 nan 0.000 0.494 245 T N 4.372 118.720 114.554 -0.344 0.000 2.841 245 T HA 0.575 4.921 4.350 -0.007 0.000 0.276 245 T C -0.936 173.441 174.700 -0.538 0.000 1.003 245 T CA -0.499 61.437 62.100 -0.274 0.000 0.995 245 T CB 0.932 69.739 68.868 -0.101 0.000 1.260 245 T HN 0.605 nan 8.240 nan 0.000 0.581 246 H N -0.616 118.419 119.070 -0.059 0.000 2.930 246 H HA 0.492 5.044 4.556 -0.007 0.000 0.371 246 H C -0.421 174.897 175.328 -0.016 0.000 1.169 246 H CA -0.578 55.447 56.048 -0.039 0.000 1.157 246 H CB 1.960 31.700 29.762 -0.037 0.000 1.789 246 H HN 0.584 nan 8.280 nan 0.000 0.547 247 T N 1.285 115.925 114.554 0.143 0.000 2.882 247 T HA 0.354 4.700 4.350 -0.007 0.000 0.287 247 T C -0.120 174.666 174.700 0.142 0.000 1.014 247 T CA -0.488 61.675 62.100 0.105 0.000 1.049 247 T CB 0.213 69.138 68.868 0.094 0.000 1.001 247 T HN 0.838 nan 8.240 nan 0.000 0.525 248 N N 0.596 119.375 118.700 0.132 0.000 3.343 248 N HA 0.505 5.240 4.740 -0.007 0.000 0.330 248 N C 0.978 176.631 175.510 0.238 0.000 1.560 248 N CA -0.090 53.039 53.050 0.132 0.000 0.752 248 N CB -0.213 38.308 38.487 0.057 0.000 1.863 248 N HN 0.452 nan 8.380 nan 0.000 0.636 249 E N -0.788 119.484 120.200 0.120 0.000 2.150 249 E HA -0.089 4.257 4.350 -0.007 0.000 0.193 249 E C 1.987 178.653 176.600 0.109 0.000 0.985 249 E CA 2.285 58.748 56.400 0.106 0.000 0.814 249 E CB -1.454 28.260 29.700 0.024 0.000 0.752 249 E HN 0.777 nan 8.360 nan 0.000 0.466 250 K N 0.427 120.866 120.400 0.065 0.000 2.097 250 K HA -0.103 4.213 4.320 -0.007 0.000 0.206 250 K C 2.525 179.136 176.600 0.019 0.000 1.049 250 K CA 1.978 58.284 56.287 0.031 0.000 0.933 250 K CB -1.359 31.147 32.500 0.009 0.000 0.717 250 K HN 0.492 nan 8.250 nan 0.000 0.442 251 T N 0.046 114.605 114.554 0.009 0.000 2.812 251 T HA -0.055 4.291 4.350 -0.007 0.000 0.264 251 T C 1.876 176.503 174.700 -0.123 0.000 1.042 251 T CA 1.487 63.534 62.100 -0.088 0.000 1.140 251 T CB -0.315 68.451 68.868 -0.169 0.000 0.870 251 T HN 0.782 nan 8.240 nan 0.000 0.445 252 H N 1.120 120.196 119.070 0.010 0.000 2.462 252 H HA 0.133 4.685 4.556 -0.007 0.000 0.292 252 H C 2.553 177.885 175.328 0.006 0.000 1.049 252 H CA 1.363 57.421 56.048 0.016 0.000 1.334 252 H CB -0.539 29.237 29.762 0.023 0.000 1.404 252 H HN 0.593 nan 8.280 nan 0.000 0.544 253 D N 0.605 121.069 120.400 0.107 0.000 2.312 253 D HA 0.062 4.698 4.640 -0.007 0.000 0.211 253 D C 2.190 178.504 176.300 0.023 0.000 0.964 253 D CA 1.112 55.144 54.000 0.053 0.000 0.877 253 D CB -0.780 40.042 40.800 0.037 0.000 0.924 253 D HN 0.428 nan 8.370 nan 0.000 0.515 254 V N -0.019 119.897 119.914 0.004 0.000 2.725 254 V HA 0.218 4.334 4.120 -0.007 0.000 0.247 254 V C 2.459 178.540 176.094 -0.021 0.000 1.058 254 V CA 0.933 63.223 62.300 -0.018 0.000 1.080 254 V CB -0.204 31.595 31.823 -0.039 0.000 0.713 254 V HN 0.474 nan 8.190 nan 0.000 0.465 255 I N 0.844 121.401 120.570 -0.022 0.000 2.761 255 I HA -0.098 4.068 4.170 -0.007 0.000 0.261 255 I C 3.088 179.211 176.117 0.009 0.000 1.198 255 I CA 1.057 62.347 61.300 -0.017 0.000 1.482 255 I CB -0.508 37.475 38.000 -0.028 0.000 1.100 255 I HN 0.454 nan 8.210 nan 0.000 0.445 256 R N 0.781 121.296 120.500 0.024 0.000 2.103 256 R HA -0.178 4.158 4.340 -0.007 0.000 0.242 256 R C 2.187 178.497 176.300 0.016 0.000 1.142 256 R CA 2.295 58.412 56.100 0.028 0.000 0.960 256 R CB -1.844 28.475 30.300 0.032 0.000 0.858 256 R HN 0.409 nan 8.270 nan 0.000 0.439 257 S N 1.100 116.805 115.700 0.009 0.000 2.383 257 S HA -0.061 4.405 4.470 -0.007 0.000 0.227 257 S C 0.763 175.366 174.600 0.005 0.000 1.026 257 S CA 0.903 59.107 58.200 0.006 0.000 0.981 257 S CB 0.047 63.249 63.200 0.002 0.000 0.818 257 S HN 0.746 nan 8.310 nan 0.000 0.472 258 N N 1.290 119.992 118.700 0.003 0.000 3.025 258 N HA 0.442 5.178 4.740 -0.007 0.000 0.315 258 N C -0.834 174.679 175.510 0.004 0.000 1.511 258 N CA 0.092 53.143 53.050 0.002 0.000 1.097 258 N CB 0.791 39.277 38.487 -0.002 0.000 1.395 258 N HN 0.273 nan 8.380 nan 0.000 0.511 280 I N 0.866 121.403 120.570 -0.055 0.000 2.617 280 I HA 0.119 4.285 4.170 -0.007 0.000 0.256 280 I C 2.038 178.114 176.117 -0.067 0.000 1.167 280 I CA 2.093 63.345 61.300 -0.079 0.000 1.469 280 I CB -1.128 36.818 38.000 -0.090 0.000 1.098 280 I HN 0.857 nan 8.210 nan 0.000 0.436 281 E N 0.045 120.221 120.200 -0.041 0.000 2.285 281 E HA -0.223 4.123 4.350 -0.007 0.000 0.194 281 E C 1.018 177.616 176.600 -0.003 0.000 0.997 281 E CA 1.414 57.804 56.400 -0.018 0.000 0.845 281 E CB -0.469 29.224 29.700 -0.011 0.000 0.782 281 E HN 0.731 nan 8.360 nan 0.000 0.491 282 D N 1.256 121.648 120.400 -0.013 0.000 2.249 282 D HA -0.029 4.607 4.640 -0.007 0.000 0.205 282 D C 2.087 178.379 176.300 -0.014 0.000 0.962 282 D CA 1.690 55.687 54.000 -0.005 0.000 0.860 282 D CB 0.143 40.941 40.800 -0.005 0.000 0.955 282 D HN 0.400 nan 8.370 nan 0.000 0.505 283 K N 1.081 121.448 120.400 -0.054 0.000 2.228 283 K HA 0.125 4.441 4.320 -0.007 0.000 0.202 283 K C 2.169 178.714 176.600 -0.092 0.000 1.051 283 K CA 1.098 57.315 56.287 -0.118 0.000 0.960 283 K CB -1.255 31.104 32.500 -0.236 0.000 0.743 283 K HN 0.211 nan 8.250 nan 0.000 0.458 284 V N -0.022 119.898 119.914 0.011 0.000 2.331 284 V HA 0.083 4.199 4.120 -0.007 0.000 0.242 284 V C 2.494 178.687 176.094 0.165 0.000 1.034 284 V CA 2.027 64.457 62.300 0.216 0.000 1.027 284 V CB -0.269 31.720 31.823 0.277 0.000 0.667 284 V HN 0.469 nan 8.190 nan 0.000 0.457 285 M N -0.010 119.648 119.600 0.098 0.000 2.422 285 M HA 0.336 4.812 4.480 -0.007 0.000 0.219 285 M C 1.707 178.036 176.300 0.049 0.000 1.251 285 M CA 0.984 56.326 55.300 0.070 0.000 1.236 285 M CB -0.250 32.384 32.600 0.056 0.000 1.113 285 M HN 0.415 nan 8.290 nan 0.000 0.478 292 Q N 0.219 119.740 119.800 -0.465 0.000 2.309 292 Q HA 0.758 5.094 4.340 -0.007 0.000 0.264 292 Q C -0.638 175.136 176.000 -0.376 0.000 1.008 292 Q CA -0.523 55.043 55.803 -0.395 0.000 0.853 292 Q CB 0.266 28.940 28.738 -0.106 0.000 1.314 292 Q HN 0.874 nan 8.270 nan 0.000 0.448 293 H N 0.003 119.169 119.070 0.160 0.000 2.621 293 H HA 0.447 4.999 4.556 -0.007 0.000 0.360 293 H C -0.519 174.889 175.328 0.132 0.000 1.163 293 H CA -0.809 55.318 56.048 0.132 0.000 1.194 293 H CB 1.498 31.323 29.762 0.105 0.000 1.649 293 H HN 0.752 nan 8.280 nan 0.000 0.532 294 Q N 1.550 121.478 119.800 0.214 0.000 2.337 294 Q HA 0.163 4.499 4.340 -0.007 0.000 0.270 294 Q C -0.497 175.429 176.000 -0.124 0.000 1.002 294 Q CA 0.058 55.817 55.803 -0.073 0.000 0.888 294 Q CB 0.767 29.449 28.738 -0.094 0.000 1.222 294 Q HN 0.390 nan 8.270 nan 0.000 0.400 295 I N 3.681 124.062 120.570 -0.315 0.000 2.418 295 I HA 0.272 4.438 4.170 -0.007 0.000 0.287 295 I C -0.623 175.332 176.117 -0.270 0.000 1.008 295 I CA -0.555 60.642 61.300 -0.172 0.000 1.104 295 I CB 0.732 38.666 38.000 -0.109 0.000 1.264 295 I HN 0.492 nan 8.210 nan 0.000 0.438 296 F N 5.980 125.914 119.950 -0.027 0.000 2.411 296 F HA 0.362 4.885 4.527 -0.006 0.000 0.355 296 F C 0.534 176.363 175.800 0.050 0.000 1.117 296 F CA -0.408 57.592 58.000 -0.000 0.000 1.139 296 F CB 0.959 39.955 39.000 -0.007 0.000 1.120 296 F HN 0.180 nan 8.300 nan 0.000 0.493 297 L N 5.036 126.394 121.223 0.225 0.000 2.334 297 L HA 0.267 4.603 4.340 -0.007 0.000 0.286 297 L C -0.096 176.921 176.870 0.244 0.000 1.108 297 L CA -0.172 54.804 54.840 0.226 0.000 0.875 297 L CB -0.030 42.185 42.059 0.261 0.000 1.246 297 L HN 0.576 nan 8.230 nan 0.000 0.439 298 E N 5.019 125.354 120.200 0.224 0.000 2.174 298 E HA 0.300 4.646 4.350 -0.007 0.000 0.282 298 E C -2.345 174.333 176.600 0.131 0.000 0.992 298 E CA -2.010 54.480 56.400 0.151 0.000 0.803 298 E CB 1.202 30.965 29.700 0.106 0.000 1.090 298 E HN 0.264 nan 8.360 nan 0.000 0.396 299 P HA 0.041 nan 4.420 nan 0.000 0.281 299 P C 0.192 177.512 177.300 0.033 0.000 1.252 299 P CA -0.153 62.980 63.100 0.055 0.000 0.778 299 P CB 0.810 32.522 31.700 0.020 0.000 0.895 300 E N 1.523 121.753 120.200 0.050 0.000 2.268 300 E HA 0.056 4.402 4.350 -0.007 0.000 0.195 300 E C 1.133 177.739 176.600 0.010 0.000 0.995 300 E CA 0.879 57.299 56.400 0.033 0.000 0.836 300 E CB -0.047 29.688 29.700 0.058 0.000 0.763 300 E HN 0.709 nan 8.360 nan 0.000 0.491 301 G N -0.727 108.080 108.800 0.013 0.000 2.313 301 G HA2 0.170 4.126 3.960 -0.007 0.000 0.296 301 G HA3 0.170 4.126 3.960 -0.007 0.000 0.296 301 G C -0.038 174.869 174.900 0.012 0.000 1.356 301 G CA -0.756 44.349 45.100 0.009 0.000 0.833 301 G HN 0.016 nan 8.290 nan 0.000 0.552 302 L N 0.138 121.370 121.223 0.015 0.000 2.478 302 L HA 0.143 4.479 4.340 -0.007 0.000 0.223 302 L C 2.196 179.076 176.870 0.018 0.000 1.140 302 L CA 1.705 56.555 54.840 0.017 0.000 0.842 302 L CB -0.146 41.927 42.059 0.022 0.000 0.953 302 L HN 0.702 nan 8.230 nan 0.000 0.452 303 T N -5.148 109.418 114.554 0.019 0.000 3.296 303 T HA 0.218 4.564 4.350 -0.007 0.000 0.285 303 T C 0.161 174.873 174.700 0.022 0.000 1.014 303 T CA -0.371 61.741 62.100 0.019 0.000 0.920 303 T CB 0.402 69.281 68.868 0.018 0.000 1.143 303 T HN 0.029 nan 8.240 nan 0.000 0.522 304 S N 0.370 116.085 115.700 0.024 0.000 2.538 304 S HA 0.486 4.952 4.470 -0.007 0.000 0.288 304 S C 0.144 174.766 174.600 0.036 0.000 1.108 304 S CA -0.709 57.508 58.200 0.030 0.000 0.971 304 S CB 1.163 64.382 63.200 0.033 0.000 1.041 304 S HN 0.187 nan 8.310 nan 0.000 0.483 305 N N 2.494 121.218 118.700 0.040 0.000 2.461 305 N HA 0.095 4.831 4.740 -0.007 0.000 0.188 305 N C -0.115 175.433 175.510 0.063 0.000 1.134 305 N CA 0.303 53.384 53.050 0.051 0.000 0.878 305 N CB 0.111 38.625 38.487 0.046 0.000 0.972 305 N HN 0.696 nan 8.380 nan 0.000 0.456 306 E N 0.401 120.636 120.200 0.058 0.000 2.366 306 E HA 0.199 4.545 4.350 -0.007 0.000 0.266 306 E C -0.174 176.478 176.600 0.088 0.000 1.051 306 E CA 0.067 56.506 56.400 0.066 0.000 0.884 306 E CB 1.265 31.003 29.700 0.062 0.000 1.006 306 E HN -0.024 nan 8.360 nan 0.000 0.417 307 I N 2.781 123.407 120.570 0.093 0.000 2.533 307 I HA 0.123 4.289 4.170 -0.007 0.000 0.290 307 I C -1.072 175.117 176.117 0.119 0.000 1.056 307 I CA -0.667 60.708 61.300 0.124 0.000 1.057 307 I CB 1.301 39.385 38.000 0.140 0.000 1.240 307 I HN 0.584 nan 8.210 nan 0.000 0.423 308 Y N 8.786 129.105 120.300 0.031 0.000 2.477 308 Y HA 0.372 4.918 4.550 -0.006 0.000 0.349 308 Y C -1.897 174.018 175.900 0.024 0.000 0.977 308 Y CA -1.953 56.155 58.100 0.014 0.000 1.214 308 Y CB 1.135 39.598 38.460 0.005 0.000 1.124 308 Y HN 0.281 nan 8.280 nan 0.000 0.521 309 P HA 0.013 nan 4.420 nan 0.000 0.256 309 P C -0.847 176.396 177.300 -0.095 0.000 1.689 309 P CA 0.101 63.143 63.100 -0.097 0.000 1.124 309 P CB -0.083 31.526 31.700 -0.151 0.000 1.766 310 N N 2.492 121.291 118.700 0.164 0.000 2.406 310 N HA 0.223 4.959 4.740 -0.007 0.000 0.265 310 N C 0.943 176.532 175.510 0.132 0.000 1.203 310 N CA 0.376 53.575 53.050 0.248 0.000 0.945 310 N CB -0.112 38.568 38.487 0.321 0.000 1.165 310 N HN 0.495 nan 8.380 nan 0.000 0.485 311 G N 3.283 112.114 108.800 0.051 0.000 3.033 311 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.208 311 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.208 311 G C 0.370 175.240 174.900 -0.050 0.000 1.006 311 G CA 0.025 45.131 45.100 0.010 0.000 0.808 311 G HN 0.646 nan 8.290 nan 0.000 0.499 312 I N -0.686 119.832 120.570 -0.087 0.000 3.399 312 I HA 0.814 4.980 4.170 -0.007 0.000 0.345 312 I C 0.648 176.685 176.117 -0.133 0.000 1.512 312 I CA 0.007 61.239 61.300 -0.113 0.000 1.047 312 I CB 0.745 38.671 38.000 -0.123 0.000 1.552 312 I HN 0.177 nan 8.210 nan 0.000 0.494 313 S N 2.071 117.705 115.700 -0.110 0.000 2.498 313 S HA 0.491 4.957 4.470 -0.007 0.000 0.281 313 S C 0.654 175.209 174.600 -0.075 0.000 1.265 313 S CA 0.420 58.558 58.200 -0.103 0.000 1.071 313 S CB -0.150 63.017 63.200 -0.055 0.000 0.894 313 S HN 0.622 nan 8.310 nan 0.000 0.491 314 T N -1.148 113.361 114.554 -0.076 0.000 2.924 314 T HA 0.772 5.118 4.350 -0.007 0.000 0.291 314 T C 0.881 175.574 174.700 -0.010 0.000 1.045 314 T CA 0.046 62.119 62.100 -0.045 0.000 1.015 314 T CB 1.243 70.078 68.868 -0.056 0.000 1.103 314 T HN 0.632 nan 8.240 nan 0.000 0.496 315 S N 0.792 116.496 115.700 0.008 0.000 2.503 315 S HA 0.395 4.861 4.470 -0.007 0.000 0.217 315 S C 0.946 175.565 174.600 0.032 0.000 0.999 315 S CA -0.195 58.026 58.200 0.035 0.000 0.914 315 S CB -0.637 62.583 63.200 0.033 0.000 0.782 315 S HN 0.696 nan 8.310 nan 0.000 0.520 316 L N 2.523 123.752 121.223 0.010 0.000 2.499 316 L HA 0.171 4.507 4.340 -0.007 0.000 0.281 316 L C -1.834 175.050 176.870 0.024 0.000 1.234 316 L CA -1.550 53.294 54.840 0.007 0.000 0.839 316 L CB 0.032 42.079 42.059 -0.019 0.000 1.104 316 L HN 0.178 nan 8.230 nan 0.000 0.500 317 P HA -0.055 nan 4.420 nan 0.000 0.274 317 P C 0.499 177.849 177.300 0.084 0.000 1.260 317 P CA -0.250 62.895 63.100 0.075 0.000 0.793 317 P CB 0.538 32.279 31.700 0.068 0.000 1.048 318 F N 1.451 121.400 119.950 -0.001 0.000 2.102 318 F HA -0.209 4.314 4.527 -0.007 0.000 0.298 318 F C 1.978 177.770 175.800 -0.014 0.000 1.105 318 F CA 2.244 60.240 58.000 -0.007 0.000 1.239 318 F CB -0.549 38.450 39.000 -0.001 0.000 0.991 318 F HN 0.276 nan 8.300 nan 0.000 0.474 319 D N -0.157 120.298 120.400 0.091 0.000 2.182 319 D HA -0.167 4.469 4.640 -0.007 0.000 0.201 319 D C 2.259 178.499 176.300 -0.099 0.000 0.986 319 D CA 1.642 55.638 54.000 -0.008 0.000 0.847 319 D CB -0.972 39.870 40.800 0.070 0.000 0.942 319 D HN 0.341 nan 8.370 nan 0.000 0.467 320 V N 1.008 120.876 119.914 -0.076 0.000 2.453 320 V HA -0.207 3.909 4.120 -0.007 0.000 0.247 320 V C 2.680 178.690 176.094 -0.140 0.000 1.048 320 V CA 1.283 63.532 62.300 -0.085 0.000 1.049 320 V CB -0.630 31.165 31.823 -0.046 0.000 0.672 320 V HN 0.113 nan 8.190 nan 0.000 0.457 321 Q N -0.650 119.031 119.800 -0.197 0.000 2.050 321 Q HA -0.242 4.094 4.340 -0.007 0.000 0.202 321 Q C 2.285 178.103 176.000 -0.303 0.000 0.980 321 Q CA 2.130 57.783 55.803 -0.250 0.000 0.840 321 Q CB -0.241 28.321 28.738 -0.293 0.000 0.898 321 Q HN 0.579 nan 8.270 nan 0.000 0.424 322 M N 0.349 119.694 119.600 -0.425 0.000 2.159 322 M HA -0.263 4.213 4.480 -0.007 0.000 0.263 322 M C 2.464 178.645 176.300 -0.199 0.000 1.063 322 M CA 2.170 57.262 55.300 -0.346 0.000 1.110 322 M CB -0.141 32.217 32.600 -0.403 0.000 1.374 322 M HN 0.267 nan 8.290 nan 0.000 0.411 323 Q N 0.419 120.122 119.800 -0.163 0.000 2.079 323 Q HA -0.145 4.191 4.340 -0.007 0.000 0.200 323 Q C 1.710 177.646 176.000 -0.108 0.000 0.974 323 Q CA 2.172 57.910 55.803 -0.109 0.000 0.840 323 Q CB -1.329 27.360 28.738 -0.082 0.000 0.898 323 Q HN 0.773 nan 8.270 nan 0.000 0.430 324 I N 0.073 120.568 120.570 -0.125 0.000 2.127 324 I HA -0.247 3.919 4.170 -0.007 0.000 0.241 324 I C 2.408 178.453 176.117 -0.121 0.000 1.075 324 I CA 1.409 62.635 61.300 -0.124 0.000 1.334 324 I CB -0.284 37.636 38.000 -0.133 0.000 1.040 324 I HN 0.291 nan 8.210 nan 0.000 0.405 325 V N 0.719 120.551 119.914 -0.137 0.000 2.270 325 V HA -0.241 3.875 4.120 -0.007 0.000 0.245 325 V C 2.515 178.543 176.094 -0.110 0.000 1.043 325 V CA 1.841 64.064 62.300 -0.129 0.000 1.014 325 V CB -0.719 31.014 31.823 -0.150 0.000 0.645 325 V HN 0.348 nan 8.190 nan 0.000 0.447 326 R N 0.751 121.185 120.500 -0.109 0.000 2.148 326 R HA -0.112 4.224 4.340 -0.007 0.000 0.227 326 R C 2.492 178.748 176.300 -0.072 0.000 1.103 326 R CA 1.453 57.499 56.100 -0.090 0.000 0.983 326 R CB -0.490 29.759 30.300 -0.086 0.000 0.874 326 R HN 0.702 nan 8.270 nan 0.000 0.451 327 S N 0.159 115.817 115.700 -0.070 0.000 2.442 327 S HA -0.089 4.377 4.470 -0.007 0.000 0.236 327 S C 1.125 175.698 174.600 -0.045 0.000 1.007 327 S CA 0.507 58.675 58.200 -0.053 0.000 0.965 327 S CB -0.044 63.124 63.200 -0.055 0.000 0.773 327 S HN 0.136 nan 8.310 nan 0.000 0.504 328 M N 1.618 121.185 119.600 -0.056 0.000 2.247 328 M HA 0.209 4.685 4.480 -0.007 0.000 0.326 328 M C 0.367 176.641 176.300 -0.043 0.000 1.134 328 M CA -0.252 55.022 55.300 -0.044 0.000 1.136 328 M CB 0.917 33.483 32.600 -0.057 0.000 1.454 328 M HN 0.309 nan 8.290 nan 0.000 0.467 329 Q N 0.628 120.415 119.800 -0.022 0.000 2.337 329 Q HA 0.208 4.544 4.340 -0.007 0.000 0.270 329 Q C 0.812 176.781 176.000 -0.051 0.000 1.002 329 Q CA 1.094 56.884 55.803 -0.022 0.000 0.888 329 Q CB 0.509 29.256 28.738 0.014 0.000 1.222 329 Q HN 0.974 nan 8.270 nan 0.000 0.400 330 G N 3.570 112.329 108.800 -0.068 0.000 2.267 330 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.257 330 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.257 330 G C 0.498 175.297 174.900 -0.167 0.000 0.998 330 G CA 0.569 45.595 45.100 -0.123 0.000 0.620 330 G HN 0.613 nan 8.290 nan 0.000 0.529 331 M N -0.002 119.519 119.600 -0.130 0.000 2.484 331 M HA 0.372 4.848 4.480 -0.007 0.000 0.307 331 M C 1.372 177.608 176.300 -0.107 0.000 1.149 331 M CA 0.262 55.480 55.300 -0.136 0.000 0.972 331 M CB 0.482 33.008 32.600 -0.124 0.000 1.400 331 M HN 0.137 nan 8.290 nan 0.000 0.508 332 E N 2.152 122.297 120.200 -0.090 0.000 2.118 332 E HA -0.099 4.247 4.350 -0.007 0.000 0.195 332 E C 1.189 177.747 176.600 -0.070 0.000 0.992 332 E CA 1.172 57.530 56.400 -0.071 0.000 0.804 332 E CB 0.029 29.695 29.700 -0.057 0.000 0.741 332 E HN 0.437 nan 8.360 nan 0.000 0.458 333 N N -0.204 118.449 118.700 -0.079 0.000 2.214 333 N HA 0.190 4.926 4.740 -0.007 0.000 0.214 333 N C -0.650 174.815 175.510 -0.076 0.000 1.132 333 N CA 0.162 53.170 53.050 -0.068 0.000 0.856 333 N CB 0.800 39.250 38.487 -0.063 0.000 1.020 333 N HN 0.014 nan 8.380 nan 0.000 0.509 334 A N 1.088 123.851 122.820 -0.094 0.000 2.440 334 A HA 0.293 4.609 4.320 -0.007 0.000 0.251 334 A C 0.332 177.872 177.584 -0.074 0.000 1.089 334 A CA 0.221 52.198 52.037 -0.100 0.000 0.779 334 A CB 0.523 19.448 19.000 -0.124 0.000 1.022 334 A HN 0.088 nan 8.150 nan 0.000 0.492 335 K N 1.361 121.728 120.400 -0.055 0.000 2.259 335 K HA 0.595 4.911 4.320 -0.007 0.000 0.249 335 K C -1.113 175.482 176.600 -0.009 0.000 0.942 335 K CA -0.358 55.917 56.287 -0.019 0.000 0.816 335 K CB 2.119 34.620 32.500 0.001 0.000 1.155 335 K HN 0.642 nan 8.250 nan 0.000 0.428 336 I N 2.874 123.464 120.570 0.033 0.000 2.325 336 I HA 0.029 4.195 4.170 -0.007 0.000 0.291 336 I C 1.079 177.251 176.117 0.091 0.000 1.019 336 I CA -0.340 60.995 61.300 0.057 0.000 1.302 336 I CB 1.386 39.444 38.000 0.096 0.000 1.401 336 I HN 0.467 nan 8.210 nan 0.000 0.485 337 V N 5.965 125.913 119.914 0.057 0.000 2.379 337 V HA 0.014 4.130 4.120 -0.007 0.000 0.243 337 V C 0.884 177.019 176.094 0.068 0.000 1.035 337 V CA 1.228 63.561 62.300 0.055 0.000 1.035 337 V CB -0.431 31.416 31.823 0.040 0.000 0.673 337 V HN 0.659 nan 8.190 nan 0.000 0.457 338 R N 0.893 121.434 120.500 0.068 0.000 2.476 338 R HA 0.394 4.730 4.340 -0.007 0.000 0.305 338 R C -2.819 173.532 176.300 0.085 0.000 0.965 338 R CA -1.858 54.290 56.100 0.080 0.000 0.867 338 R CB 2.033 32.374 30.300 0.068 0.000 1.176 338 R HN 0.189 nan 8.270 nan 0.000 0.447 339 P HA 0.032 nan 4.420 nan 0.000 0.271 339 P C 0.027 177.359 177.300 0.054 0.000 1.218 339 P CA -0.163 63.044 63.100 0.178 0.000 0.780 339 P CB 0.857 32.733 31.700 0.294 0.000 0.901 340 G N 1.620 110.403 108.800 -0.029 0.000 2.569 340 G HA2 0.483 4.439 3.960 -0.007 0.000 0.249 340 G HA3 0.483 4.439 3.960 -0.007 0.000 0.249 340 G C -0.949 173.929 174.900 -0.037 0.000 1.216 340 G CA -0.313 44.684 45.100 -0.171 0.000 0.845 340 G HN 0.669 nan 8.290 nan 0.000 0.568 341 Y N -2.455 117.863 120.300 0.030 0.000 2.725 341 Y HA 0.731 5.277 4.550 -0.007 0.000 0.333 341 Y C -0.345 175.578 175.900 0.038 0.000 1.242 341 Y CA -1.467 56.656 58.100 0.038 0.000 1.059 341 Y CB 0.941 39.428 38.460 0.044 0.000 1.306 341 Y HN 0.843 nan 8.280 nan 0.000 0.454 342 A N 1.536 124.596 122.820 0.400 0.000 2.374 342 A HA 0.854 5.170 4.320 -0.007 0.000 0.317 342 A C -1.157 176.586 177.584 0.265 0.000 1.094 342 A CA -0.925 51.295 52.037 0.306 0.000 0.765 342 A CB 0.913 20.003 19.000 0.150 0.000 1.268 342 A HN 0.687 nan 8.150 nan 0.000 0.438 343 I N 0.035 120.752 120.570 0.245 0.000 2.863 343 I HA 0.627 4.793 4.170 -0.007 0.000 0.311 343 I C -0.071 176.140 176.117 0.157 0.000 1.026 343 I CA -0.588 60.811 61.300 0.165 0.000 1.077 343 I CB 2.051 40.164 38.000 0.189 0.000 1.262 343 I HN 0.795 nan 8.210 nan 0.000 0.461 344 E N 2.436 122.718 120.200 0.136 0.000 2.287 344 E HA 0.437 4.783 4.350 -0.007 0.000 0.274 344 E C -1.870 174.787 176.600 0.096 0.000 0.896 344 E CA -0.470 55.958 56.400 0.046 0.000 0.788 344 E CB 1.790 31.491 29.700 0.002 0.000 1.244 344 E HN 0.513 nan 8.360 nan 0.000 0.408 345 Y N 0.716 121.030 120.300 0.022 0.000 2.889 345 Y HA 0.678 5.224 4.550 -0.007 0.000 0.317 345 Y C -1.061 174.851 175.900 0.020 0.000 1.414 345 Y CA -1.189 56.912 58.100 0.001 0.000 1.091 345 Y CB 0.929 39.383 38.460 -0.010 0.000 1.358 345 Y HN 0.127 nan 8.280 nan 0.000 0.487 346 D N 0.754 121.282 120.400 0.213 0.000 2.252 346 D HA 0.465 5.101 4.640 -0.007 0.000 0.245 346 D C -1.112 175.326 176.300 0.230 0.000 1.009 346 D CA -0.125 53.883 54.000 0.014 0.000 0.870 346 D CB 2.363 43.062 40.800 -0.169 0.000 1.251 346 D HN 0.588 nan 8.370 nan 0.000 0.460 347 F N -1.571 118.323 119.950 -0.095 0.000 2.640 347 F HA 0.664 5.187 4.527 -0.006 0.000 0.324 347 F C -0.773 174.835 175.800 -0.320 0.000 1.077 347 F CA -1.360 56.634 58.000 -0.011 0.000 0.965 347 F CB 0.997 40.095 39.000 0.164 0.000 1.351 347 F HN 0.159 nan 8.300 nan 0.000 0.487 348 F N 0.220 120.141 119.950 -0.049 0.000 2.627 348 F HA -0.151 4.372 4.527 -0.007 0.000 0.426 348 F C 0.118 176.129 175.800 0.352 0.000 1.120 348 F CA -0.221 57.906 58.000 0.211 0.000 1.370 348 F CB -2.438 36.771 39.000 0.350 0.000 1.931 348 F HN 0.794 nan 8.300 nan 0.000 0.745 349 D N 3.710 124.321 120.400 0.351 0.000 2.502 349 D HA 0.021 4.657 4.640 -0.007 0.000 0.249 349 D C -1.077 175.359 176.300 0.227 0.000 1.188 349 D CA -0.638 53.554 54.000 0.320 0.000 0.890 349 D CB 1.115 42.005 40.800 0.149 0.000 1.140 349 D HN 0.136 nan 8.370 nan 0.000 0.505 350 P HA -0.009 nan 4.420 nan 0.000 0.242 350 P C 0.901 178.235 177.300 0.057 0.000 1.197 350 P CA 0.309 63.474 63.100 0.109 0.000 0.765 350 P CB 0.244 32.011 31.700 0.112 0.000 0.936 351 R N 0.150 120.692 120.500 0.069 0.000 2.241 351 R HA -0.059 4.277 4.340 -0.007 0.000 0.224 351 R C 1.104 177.422 176.300 0.030 0.000 1.101 351 R CA 0.923 57.048 56.100 0.042 0.000 0.995 351 R CB -0.619 29.711 30.300 0.049 0.000 0.870 351 R HN 0.179 nan 8.270 nan 0.000 0.463 352 D N 0.077 120.506 120.400 0.048 0.000 2.325 352 D HA 0.072 4.708 4.640 -0.007 0.000 0.234 352 D C -0.127 176.131 176.300 -0.071 0.000 1.122 352 D CA 0.470 54.514 54.000 0.073 0.000 0.850 352 D CB 0.223 41.175 40.800 0.253 0.000 0.921 352 D HN 0.178 nan 8.370 nan 0.000 0.513 353 L N 0.124 121.294 121.223 -0.088 0.000 2.333 353 L HA 0.395 4.731 4.340 -0.007 0.000 0.269 353 L C 0.638 177.454 176.870 -0.090 0.000 1.010 353 L CA -1.059 53.711 54.840 -0.116 0.000 0.818 353 L CB 2.035 44.051 42.059 -0.072 0.000 1.306 353 L HN -0.402 nan 8.230 nan 0.000 0.430 354 K N 1.810 122.151 120.400 -0.097 0.000 2.180 354 K HA 0.181 4.497 4.320 -0.007 0.000 0.251 354 K C -1.601 174.981 176.600 -0.030 0.000 1.014 354 K CA -1.416 54.829 56.287 -0.070 0.000 0.913 354 K CB 0.510 32.964 32.500 -0.076 0.000 1.008 354 K HN 0.348 nan 8.250 nan 0.000 0.490 355 P HA -0.150 nan 4.420 nan 0.000 0.229 355 P C 0.705 177.990 177.300 -0.025 0.000 1.150 355 P CA 1.245 64.321 63.100 -0.040 0.000 0.765 355 P CB -0.140 31.521 31.700 -0.065 0.000 0.783 356 T N -4.271 110.300 114.554 0.029 0.000 3.107 356 T HA 0.184 4.530 4.350 -0.007 0.000 0.249 356 T C 1.157 175.998 174.700 0.235 0.000 1.096 356 T CA -0.147 62.023 62.100 0.118 0.000 1.012 356 T CB -0.665 68.315 68.868 0.186 0.000 0.977 356 T HN 0.014 nan 8.240 nan 0.000 0.527 357 L N -0.705 120.614 121.223 0.160 0.000 5.044 357 L HA -0.157 4.179 4.340 -0.007 0.000 0.412 357 L C 0.421 177.395 176.870 0.173 0.000 0.971 357 L CA 0.533 55.499 54.840 0.211 0.000 1.411 357 L CB -1.798 40.432 42.059 0.285 0.000 1.884 357 L HN 0.504 nan 8.230 nan 0.000 0.631 358 E N 1.054 121.224 120.200 -0.050 0.000 2.392 358 E HA 0.225 4.571 4.350 -0.007 0.000 0.264 358 E C 0.460 176.907 176.600 -0.254 0.000 1.024 358 E CA 0.329 56.431 56.400 -0.497 0.000 0.903 358 E CB 1.075 30.420 29.700 -0.590 0.000 0.963 358 E HN 0.146 nan 8.360 nan 0.000 0.432 359 S N 2.764 118.330 115.700 -0.223 0.000 2.533 359 S HA 0.018 4.484 4.470 -0.007 0.000 0.282 359 S C 0.779 175.243 174.600 -0.227 0.000 1.304 359 S CA -0.058 58.031 58.200 -0.185 0.000 1.063 359 S CB 0.552 63.724 63.200 -0.045 0.000 0.881 359 S HN 0.543 nan 8.310 nan 0.000 0.493 360 K N 3.119 123.326 120.400 -0.321 0.000 2.442 360 K HA -0.021 4.295 4.320 -0.007 0.000 0.198 360 K C 0.398 176.568 176.600 -0.716 0.000 1.042 360 K CA 1.257 57.209 56.287 -0.558 0.000 0.958 360 K CB -0.014 32.015 32.500 -0.785 0.000 0.766 360 K HN 0.683 nan 8.250 nan 0.000 0.474 361 F N -0.563 119.323 119.950 -0.107 0.000 2.711 361 F HA 0.280 4.803 4.527 -0.007 0.000 0.296 361 F C 0.598 176.362 175.800 -0.061 0.000 1.096 361 F CA -0.357 57.596 58.000 -0.078 0.000 1.280 361 F CB 0.802 39.753 39.000 -0.082 0.000 1.060 361 F HN -0.219 nan 8.300 nan 0.000 0.608 362 I N 0.921 121.538 120.570 0.079 0.000 2.447 362 I HA 0.215 4.381 4.170 -0.007 0.000 0.287 362 I C -0.643 175.454 176.117 -0.034 0.000 1.023 362 I CA -0.794 60.526 61.300 0.034 0.000 1.083 362 I CB 1.655 39.686 38.000 0.052 0.000 1.245 362 I HN -0.077 nan 8.210 nan 0.000 0.434 363 Q N 3.569 123.347 119.800 -0.038 0.000 2.395 363 Q HA 0.245 4.581 4.340 -0.007 0.000 0.271 363 Q C 1.232 177.199 176.000 -0.055 0.000 1.026 363 Q CA 0.762 56.526 55.803 -0.065 0.000 0.900 363 Q CB 0.589 29.309 28.738 -0.030 0.000 1.266 363 Q HN 1.002 nan 8.270 nan 0.000 0.430 364 G N 1.372 110.112 108.800 -0.099 0.000 2.168 364 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.263 364 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.263 364 G C -0.410 174.498 174.900 0.013 0.000 0.977 364 G CA 0.345 45.455 45.100 0.017 0.000 0.659 364 G HN 0.429 nan 8.290 nan 0.000 0.533 365 L N 0.939 122.062 121.223 -0.166 0.000 2.280 365 L HA 0.842 5.178 4.340 -0.007 0.000 0.287 365 L C -0.606 176.200 176.870 -0.106 0.000 1.023 365 L CA -1.544 53.280 54.840 -0.026 0.000 0.819 365 L CB 0.439 42.528 42.059 0.049 0.000 1.212 365 L HN 0.008 nan 8.230 nan 0.000 0.420 366 F N 4.714 124.740 119.950 0.128 0.000 2.492 366 F HA 0.606 5.129 4.527 -0.006 0.000 0.327 366 F C -0.474 175.445 175.800 0.198 0.000 1.079 366 F CA -0.383 57.736 58.000 0.199 0.000 0.967 366 F CB 1.501 40.566 39.000 0.108 0.000 1.169 366 F HN 0.206 nan 8.300 nan 0.000 0.472 367 F N 1.487 121.555 119.950 0.197 0.000 2.507 367 F HA 0.764 5.287 4.527 -0.007 0.000 0.325 367 F C -0.192 175.708 175.800 0.168 0.000 1.116 367 F CA -1.002 57.090 58.000 0.154 0.000 0.930 367 F CB 1.853 40.926 39.000 0.122 0.000 1.146 367 F HN 0.544 nan 8.300 nan 0.000 0.447 368 A N 2.227 125.214 122.820 0.278 0.000 2.517 368 A HA 0.781 5.097 4.320 -0.007 0.000 0.297 368 A C -0.014 177.684 177.584 0.190 0.000 1.050 368 A CA -0.043 52.124 52.037 0.217 0.000 0.694 368 A CB 1.081 20.181 19.000 0.167 0.000 1.277 368 A HN 1.694 nan 8.150 nan 0.000 0.400 369 G N 0.831 109.737 108.800 0.177 0.000 2.496 369 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.243 369 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.243 369 G C 1.047 176.049 174.900 0.169 0.000 1.176 369 G CA 0.953 46.150 45.100 0.160 0.000 0.940 369 G HN 1.262 nan 8.290 nan 0.000 0.573 370 Q N -0.226 119.670 119.800 0.160 0.000 2.112 370 Q HA -0.086 4.250 4.340 -0.007 0.000 0.206 370 Q C 2.733 178.893 176.000 0.267 0.000 0.987 370 Q CA 2.262 58.166 55.803 0.168 0.000 0.858 370 Q CB -0.231 28.546 28.738 0.065 0.000 0.905 370 Q HN 0.658 nan 8.270 nan 0.000 0.420 371 I N 1.086 121.847 120.570 0.318 0.000 2.300 371 I HA -0.326 3.840 4.170 -0.007 0.000 0.252 371 I C 0.894 177.355 176.117 0.573 0.000 1.119 371 I CA 1.294 62.903 61.300 0.515 0.000 1.384 371 I CB -0.030 38.303 38.000 0.555 0.000 1.062 371 I HN 0.285 nan 8.210 nan 0.000 0.426 372 N N 0.806 119.735 118.700 0.382 0.000 2.398 372 N HA 0.092 4.828 4.740 -0.007 0.000 0.188 372 N C 1.147 176.655 175.510 -0.004 0.000 1.122 372 N CA 0.998 54.219 53.050 0.286 0.000 0.866 372 N CB 0.656 39.276 38.487 0.222 0.000 0.970 372 N HN 0.545 nan 8.380 nan 0.000 0.462 373 G N 0.315 108.990 108.800 -0.208 0.000 2.157 373 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.239 373 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.239 373 G C 0.090 174.779 174.900 -0.353 0.000 0.982 373 G CA 0.443 45.056 45.100 -0.811 0.000 0.650 373 G HN 0.429 nan 8.290 nan 0.000 0.527 374 T N -1.102 113.390 114.554 -0.104 0.000 2.743 374 T HA 0.579 4.925 4.350 -0.007 0.000 0.292 374 T C 1.335 176.059 174.700 0.040 0.000 0.972 374 T CA 0.573 62.652 62.100 -0.035 0.000 0.967 374 T CB 1.523 70.392 68.868 0.002 0.000 0.926 374 T HN 0.719 nan 8.240 nan 0.000 0.459 375 T N 0.331 114.905 114.554 0.033 0.000 3.067 375 T HA 0.260 4.606 4.350 -0.007 0.000 0.257 375 T C 1.256 175.964 174.700 0.014 0.000 1.105 375 T CA 0.030 62.173 62.100 0.073 0.000 1.104 375 T CB -0.318 68.594 68.868 0.073 0.000 0.925 375 T HN 0.850 nan 8.240 nan 0.000 0.498 376 G N 0.183 108.962 108.800 -0.035 0.000 2.442 376 G HA2 0.385 4.341 3.960 -0.007 0.000 0.249 376 G HA3 0.385 4.341 3.960 -0.007 0.000 0.249 376 G C 0.137 174.995 174.900 -0.069 0.000 1.263 376 G CA -0.564 44.442 45.100 -0.157 0.000 0.846 376 G HN 0.197 nan 8.290 nan 0.000 0.555 377 Y N 1.045 121.248 120.300 -0.163 0.000 2.242 377 Y HA -0.032 4.514 4.550 -0.007 0.000 0.291 377 Y C 2.631 178.402 175.900 -0.216 0.000 1.137 377 Y CA 1.204 59.081 58.100 -0.371 0.000 1.181 377 Y CB -0.584 37.415 38.460 -0.769 0.000 0.989 377 Y HN 0.573 nan 8.280 nan 0.000 0.527 378 E N 0.374 120.554 120.200 -0.034 0.000 2.072 378 E HA -0.129 4.217 4.350 -0.007 0.000 0.190 378 E C 1.958 178.581 176.600 0.039 0.000 0.982 378 E CA 1.229 57.619 56.400 -0.017 0.000 0.803 378 E CB -0.254 29.415 29.700 -0.052 0.000 0.755 378 E HN 0.358 nan 8.360 nan 0.000 0.453 379 E N 0.688 120.914 120.200 0.043 0.000 2.085 379 E HA -0.170 4.176 4.350 -0.007 0.000 0.194 379 E C 1.912 178.566 176.600 0.090 0.000 0.994 379 E CA 1.463 57.903 56.400 0.067 0.000 0.801 379 E CB -0.357 29.372 29.700 0.050 0.000 0.743 379 E HN 0.315 nan 8.360 nan 0.000 0.453 380 A N 0.625 123.511 122.820 0.109 0.000 1.929 380 A HA 0.034 4.350 4.320 -0.007 0.000 0.216 380 A C 2.322 179.994 177.584 0.148 0.000 1.176 380 A CA 1.599 53.724 52.037 0.148 0.000 0.628 380 A CB -0.720 18.406 19.000 0.210 0.000 0.816 380 A HN 0.281 nan 8.150 nan 0.000 0.444 381 A N 0.120 123.024 122.820 0.141 0.000 1.858 381 A HA 0.160 4.476 4.320 -0.007 0.000 0.216 381 A C 2.539 180.188 177.584 0.108 0.000 1.190 381 A CA 2.166 54.279 52.037 0.127 0.000 0.617 381 A CB -1.180 17.881 19.000 0.103 0.000 0.827 381 A HN 1.064 nan 8.150 nan 0.000 0.443 382 A N -0.633 122.250 122.820 0.104 0.000 1.883 382 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 382 A C 2.131 179.782 177.584 0.111 0.000 1.186 382 A CA 1.886 53.990 52.037 0.113 0.000 0.624 382 A CB -0.696 18.377 19.000 0.121 0.000 0.822 382 A HN 0.677 nan 8.150 nan 0.000 0.444 383 Q N -0.894 118.971 119.800 0.109 0.000 2.124 383 Q HA -0.092 4.244 4.340 -0.007 0.000 0.202 383 Q C 2.232 178.299 176.000 0.112 0.000 0.977 383 Q CA 1.141 57.012 55.803 0.112 0.000 0.850 383 Q CB -0.456 28.355 28.738 0.123 0.000 0.901 383 Q HN 0.696 nan 8.270 nan 0.000 0.429 384 G N 1.331 110.195 108.800 0.107 0.000 2.421 384 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.216 384 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.216 384 G C 1.396 176.335 174.900 0.065 0.000 1.171 384 G CA 0.601 45.753 45.100 0.087 0.000 0.775 384 G HN 0.298 nan 8.290 nan 0.000 0.543 385 L N -0.421 120.848 121.223 0.077 0.000 2.046 385 L HA 0.015 4.351 4.340 -0.007 0.000 0.208 385 L C 2.651 179.567 176.870 0.077 0.000 1.077 385 L CA 1.096 55.978 54.840 0.070 0.000 0.747 385 L CB -0.199 41.914 42.059 0.089 0.000 0.896 385 L HN 0.242 nan 8.230 nan 0.000 0.432 386 L N 0.197 121.483 121.223 0.105 0.000 1.994 386 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 386 L C 2.661 179.558 176.870 0.045 0.000 1.071 386 L CA 2.145 57.053 54.840 0.115 0.000 0.745 386 L CB -0.969 41.152 42.059 0.103 0.000 0.892 386 L HN 0.292 nan 8.230 nan 0.000 0.431 387 A N -0.608 122.240 122.820 0.047 0.000 1.892 387 A HA -0.175 4.141 4.320 -0.007 0.000 0.218 387 A C 2.341 179.776 177.584 -0.248 0.000 1.188 387 A CA 1.928 53.953 52.037 -0.020 0.000 0.631 387 A CB -1.675 17.390 19.000 0.109 0.000 0.822 387 A HN 0.557 nan 8.150 nan 0.000 0.447 388 G N -0.293 108.434 108.800 -0.122 0.000 2.418 388 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.217 388 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.217 388 G C 1.503 176.310 174.900 -0.154 0.000 1.158 388 G CA 1.220 46.238 45.100 -0.137 0.000 0.771 388 G HN 0.630 nan 8.290 nan 0.000 0.545 389 L N 0.930 122.098 121.223 -0.092 0.000 1.994 389 L HA -0.005 4.331 4.340 -0.007 0.000 0.208 389 L C 2.195 178.994 176.870 -0.118 0.000 1.071 389 L CA 2.424 57.228 54.840 -0.059 0.000 0.745 389 L CB -0.998 41.084 42.059 0.038 0.000 0.892 389 L HN 0.286 nan 8.230 nan 0.000 0.431 390 N N -0.376 118.207 118.700 -0.196 0.000 2.188 390 N HA -0.109 4.627 4.740 -0.007 0.000 0.184 390 N C 1.875 177.039 175.510 -0.577 0.000 1.018 390 N CA 0.970 53.865 53.050 -0.258 0.000 0.858 390 N CB -0.294 38.136 38.487 -0.095 0.000 0.989 390 N HN 0.549 nan 8.380 nan 0.000 0.426 391 A N 1.198 123.378 122.820 -1.067 0.000 1.940 391 A HA -0.065 4.251 4.320 -0.007 0.000 0.219 391 A C 2.291 179.756 177.584 -0.199 0.000 1.176 391 A CA 1.770 53.397 52.037 -0.682 0.000 0.631 391 A CB -0.751 17.931 19.000 -0.530 0.000 0.814 391 A HN 0.358 nan 8.150 nan 0.000 0.446 392 A N -0.773 121.946 122.820 -0.167 0.000 1.968 392 A HA -0.065 4.251 4.320 -0.007 0.000 0.217 392 A C 2.220 179.785 177.584 -0.033 0.000 1.169 392 A CA 1.116 53.112 52.037 -0.068 0.000 0.638 392 A CB -0.346 18.617 19.000 -0.061 0.000 0.812 392 A HN 0.402 nan 8.150 nan 0.000 0.446 393 R N -0.556 119.923 120.500 -0.035 0.000 2.062 393 R HA -0.061 4.275 4.340 -0.007 0.000 0.231 393 R C 2.166 178.490 176.300 0.040 0.000 1.136 393 R CA 1.355 57.459 56.100 0.007 0.000 0.948 393 R CB -1.342 28.976 30.300 0.029 0.000 0.845 393 R HN 0.582 nan 8.270 nan 0.000 0.430 394 L N 1.616 122.883 121.223 0.072 0.000 2.043 394 L HA -0.228 4.108 4.340 -0.007 0.000 0.212 394 L C 2.450 179.373 176.870 0.089 0.000 1.075 394 L CA 2.076 56.990 54.840 0.124 0.000 0.752 394 L CB -0.344 41.865 42.059 0.250 0.000 0.891 394 L HN 0.275 nan 8.230 nan 0.000 0.432 395 S N -0.809 114.932 115.700 0.068 0.000 2.453 395 S HA -0.012 4.454 4.470 -0.007 0.000 0.231 395 S C 1.657 176.280 174.600 0.039 0.000 1.005 395 S CA 0.545 58.780 58.200 0.057 0.000 0.949 395 S CB -0.308 62.924 63.200 0.052 0.000 0.774 395 S HN 0.440 nan 8.310 nan 0.000 0.510 396 A N 0.517 123.355 122.820 0.029 0.000 2.379 396 A HA 0.510 4.826 4.320 -0.007 0.000 0.236 396 A C 0.893 178.490 177.584 0.021 0.000 1.272 396 A CA 0.780 52.828 52.037 0.018 0.000 0.886 396 A CB -1.377 17.627 19.000 0.006 0.000 0.962 396 A HN 1.335 nan 8.150 nan 0.000 0.504 397 D N -0.384 120.036 120.400 0.033 0.000 2.699 397 D HA -0.187 4.449 4.640 -0.007 0.000 0.239 397 D C -0.061 176.257 176.300 0.031 0.000 1.136 397 D CA 1.805 55.825 54.000 0.034 0.000 0.668 397 D CB -2.207 38.608 40.800 0.025 0.000 1.060 397 D HN 0.741 nan 8.370 nan 0.000 0.429 398 K N -0.472 119.950 120.400 0.037 0.000 2.350 398 K HA 0.687 5.003 4.320 -0.007 0.000 0.241 398 K C 0.394 177.028 176.600 0.058 0.000 0.994 398 K CA -0.597 55.712 56.287 0.036 0.000 0.839 398 K CB 1.631 34.145 32.500 0.023 0.000 1.244 398 K HN 0.578 nan 8.250 nan 0.000 0.443 399 E N 0.050 120.287 120.200 0.062 0.000 2.232 399 E HA 0.437 4.783 4.350 -0.007 0.000 0.265 399 E C -0.085 176.583 176.600 0.113 0.000 1.001 399 E CA -1.168 55.284 56.400 0.086 0.000 0.870 399 E CB 1.182 30.926 29.700 0.073 0.000 1.175 399 E HN 0.603 nan 8.360 nan 0.000 0.407 400 G N 0.476 109.362 108.800 0.144 0.000 2.636 400 G HA2 0.086 4.042 3.960 -0.007 0.000 0.246 400 G HA3 0.086 4.042 3.960 -0.007 0.000 0.246 400 G C -1.458 173.582 174.900 0.233 0.000 1.216 400 G CA -0.587 44.623 45.100 0.184 0.000 0.854 400 G HN 0.573 nan 8.290 nan 0.000 0.572 401 W N 1.442 122.764 121.300 0.035 0.000 2.361 401 W HA 0.609 5.265 4.660 -0.006 0.000 0.309 401 W C -0.166 176.377 176.519 0.040 0.000 1.122 401 W CA -1.509 55.852 57.345 0.026 0.000 1.208 401 W CB 1.214 30.681 29.460 0.011 0.000 1.246 401 W HN 0.609 nan 8.180 nan 0.000 0.490 402 A N 9.192 131.796 122.820 -0.361 0.000 2.511 402 A HA 0.470 4.786 4.320 -0.007 0.000 0.340 402 A C -2.336 174.797 177.584 -0.751 0.000 1.396 402 A CA -1.474 50.296 52.037 -0.445 0.000 0.887 402 A CB -0.195 18.697 19.000 -0.180 0.000 1.145 402 A HN 0.449 nan 8.150 nan 0.000 0.497 403 P HA 0.228 nan 4.420 nan 0.000 0.264 403 P C 0.141 177.203 177.300 -0.396 0.000 1.193 403 P CA 0.390 62.889 63.100 -1.001 0.000 0.763 403 P CB 0.895 31.983 31.700 -1.021 0.000 0.810 404 A N 4.340 127.038 122.820 -0.203 0.000 2.322 404 A HA 0.211 4.527 4.320 -0.007 0.000 0.269 404 A C 1.582 179.110 177.584 -0.093 0.000 1.094 404 A CA -0.552 51.419 52.037 -0.109 0.000 0.807 404 A CB 0.284 19.259 19.000 -0.041 0.000 1.047 404 A HN 0.486 nan 8.150 nan 0.000 0.487 405 R N 0.666 121.113 120.500 -0.089 0.000 2.127 405 R HA -0.154 4.182 4.340 -0.007 0.000 0.238 405 R C 2.094 178.329 176.300 -0.109 0.000 1.134 405 R CA 1.846 57.884 56.100 -0.102 0.000 0.975 405 R CB -0.249 29.996 30.300 -0.091 0.000 0.865 405 R HN 0.873 nan 8.270 nan 0.000 0.447 406 S N -0.097 115.564 115.700 -0.066 0.000 2.496 406 S HA -0.055 4.411 4.470 -0.007 0.000 0.224 406 S C 1.776 176.366 174.600 -0.016 0.000 0.996 406 S CA 0.312 58.484 58.200 -0.047 0.000 0.927 406 S CB 0.168 63.356 63.200 -0.020 0.000 0.774 406 S HN 0.317 nan 8.310 nan 0.000 0.524 407 Q N 0.894 120.699 119.800 0.008 0.000 2.163 407 Q HA 0.428 4.764 4.340 -0.007 0.000 0.198 407 Q C 0.589 176.638 176.000 0.081 0.000 0.954 407 Q CA 0.971 56.819 55.803 0.075 0.000 0.851 407 Q CB 0.187 29.013 28.738 0.147 0.000 0.928 407 Q HN 0.720 nan 8.270 nan 0.000 0.459 408 A N -1.643 121.194 122.820 0.028 0.000 2.605 408 A HA 0.316 4.632 4.320 -0.007 0.000 0.294 408 A C -1.042 176.536 177.584 -0.009 0.000 1.062 408 A CA -0.692 51.390 52.037 0.075 0.000 0.682 408 A CB -0.095 19.004 19.000 0.166 0.000 1.278 408 A HN 0.190 nan 8.150 nan 0.000 0.410 409 Y N 0.578 120.945 120.300 0.112 0.000 2.333 409 Y HA -0.171 4.375 4.550 -0.008 0.000 0.290 409 Y C 2.175 178.123 175.900 0.081 0.000 1.144 409 Y CA 2.249 60.411 58.100 0.105 0.000 1.228 409 Y CB 0.060 38.623 38.460 0.170 0.000 0.985 409 Y HN 0.694 nan 8.280 nan 0.000 0.542 410 L N -0.010 121.341 121.223 0.213 0.000 2.042 410 L HA -0.124 4.212 4.340 -0.007 0.000 0.210 410 L C 2.364 179.244 176.870 0.017 0.000 1.076 410 L CA 2.225 57.136 54.840 0.119 0.000 0.749 410 L CB -1.249 40.880 42.059 0.116 0.000 0.893 410 L HN 0.183 nan 8.230 nan 0.000 0.432 411 G N -1.058 107.719 108.800 -0.039 0.000 2.446 411 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.217 411 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.217 411 G C 1.555 176.413 174.900 -0.069 0.000 1.168 411 G CA 1.163 46.201 45.100 -0.105 0.000 0.771 411 G HN 0.342 nan 8.290 nan 0.000 0.551 412 V N 0.943 120.824 119.914 -0.056 0.000 2.332 412 V HA -0.149 3.967 4.120 -0.007 0.000 0.248 412 V C 2.665 178.767 176.094 0.015 0.000 1.055 412 V CA 1.583 63.862 62.300 -0.036 0.000 1.038 412 V CB -0.486 31.308 31.823 -0.050 0.000 0.651 412 V HN 0.346 nan 8.190 nan 0.000 0.450 413 L N -0.083 121.174 121.223 0.056 0.000 2.005 413 L HA -0.114 4.222 4.340 -0.007 0.000 0.207 413 L C 2.507 179.393 176.870 0.026 0.000 1.072 413 L CA 1.946 56.821 54.840 0.058 0.000 0.744 413 L CB -0.339 41.775 42.059 0.093 0.000 0.895 413 L HN 0.224 nan 8.230 nan 0.000 0.433 414 V N 0.563 120.484 119.914 0.012 0.000 2.255 414 V HA -0.352 3.764 4.120 -0.007 0.000 0.247 414 V C 2.344 178.430 176.094 -0.013 0.000 1.051 414 V CA 2.260 64.559 62.300 -0.002 0.000 1.018 414 V CB -0.767 31.036 31.823 -0.034 0.000 0.641 414 V HN 0.524 nan 8.190 nan 0.000 0.445 415 D N 0.042 120.424 120.400 -0.031 0.000 2.106 415 D HA -0.234 4.402 4.640 -0.007 0.000 0.191 415 D C 1.806 178.097 176.300 -0.016 0.000 0.997 415 D CA 1.797 55.777 54.000 -0.032 0.000 0.834 415 D CB -0.155 40.618 40.800 -0.044 0.000 0.956 415 D HN 0.429 nan 8.370 nan 0.000 0.448 416 D N -0.468 119.927 120.400 -0.008 0.000 2.117 416 D HA -0.100 4.536 4.640 -0.007 0.000 0.198 416 D C 2.320 178.622 176.300 0.004 0.000 0.982 416 D CA 0.461 54.460 54.000 -0.002 0.000 0.828 416 D CB -0.248 40.552 40.800 -0.000 0.000 0.967 416 D HN 0.328 nan 8.370 nan 0.000 0.464 417 L N 0.285 121.515 121.223 0.010 0.000 1.994 417 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 417 L C 2.733 179.620 176.870 0.028 0.000 1.071 417 L CA 0.980 55.835 54.840 0.024 0.000 0.745 417 L CB -0.533 41.548 42.059 0.036 0.000 0.892 417 L HN 0.126 nan 8.230 nan 0.000 0.431 418 C N -0.835 118.474 119.300 0.015 0.000 2.413 418 C HA -0.160 4.296 4.460 -0.007 0.000 0.277 418 C C 2.843 177.835 174.990 0.004 0.000 1.265 418 C CA 1.474 60.495 59.018 0.005 0.000 1.752 418 C CB -0.890 26.842 27.740 -0.012 0.000 1.998 418 C HN 0.572 nan 8.230 nan 0.000 0.489 419 T N 0.651 115.206 114.554 0.001 0.000 2.988 419 T HA 0.129 4.475 4.350 -0.007 0.000 0.240 419 T C 1.548 176.253 174.700 0.009 0.000 1.014 419 T CA 0.776 62.876 62.100 -0.001 0.000 1.155 419 T CB -0.127 68.735 68.868 -0.009 0.000 0.872 419 T HN 0.379 nan 8.240 nan 0.000 0.440 420 L N 0.422 121.652 121.223 0.011 0.000 2.477 420 L HA 0.357 4.693 4.340 -0.007 0.000 0.220 420 L C 1.953 178.842 176.870 0.032 0.000 1.106 420 L CA 0.433 55.283 54.840 0.016 0.000 0.851 420 L CB -0.390 41.674 42.059 0.008 0.000 0.994 420 L HN 0.524 nan 8.230 nan 0.000 0.462 421 G N 0.291 109.116 108.800 0.040 0.000 2.148 421 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.254 421 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.254 421 G C 0.273 175.210 174.900 0.062 0.000 0.981 421 G CA 0.441 45.584 45.100 0.072 0.000 0.670 421 G HN 0.355 nan 8.290 nan 0.000 0.528 422 T N -0.809 113.758 114.554 0.022 0.000 2.886 422 T HA 0.527 4.873 4.350 -0.007 0.000 0.330 422 T C -0.181 174.502 174.700 -0.028 0.000 1.488 422 T CA 0.098 62.190 62.100 -0.013 0.000 1.054 422 T CB 1.014 69.877 68.868 -0.007 0.000 1.348 422 T HN 0.828 nan 8.240 nan 0.000 0.489 423 K N 1.961 122.325 120.400 -0.059 0.000 2.168 423 K HA 0.466 4.782 4.320 -0.007 0.000 0.258 423 K C 0.179 176.728 176.600 -0.085 0.000 1.010 423 K CA -0.752 55.493 56.287 -0.071 0.000 0.929 423 K CB 0.750 33.182 32.500 -0.113 0.000 0.998 423 K HN 0.615 nan 8.250 nan 0.000 0.479 424 E N 2.157 122.319 120.200 -0.062 0.000 2.417 424 E HA 0.053 4.399 4.350 -0.007 0.000 0.261 424 E C -1.976 174.539 176.600 -0.141 0.000 1.000 424 E CA -1.833 54.538 56.400 -0.049 0.000 0.919 424 E CB 0.289 30.003 29.700 0.025 0.000 0.955 424 E HN 0.386 nan 8.360 nan 0.000 0.455 425 P HA -0.035 nan 4.420 nan 0.000 0.271 425 P C -0.410 176.836 177.300 -0.090 0.000 1.218 425 P CA 0.109 63.118 63.100 -0.152 0.000 0.780 425 P CB 0.306 31.979 31.700 -0.045 0.000 0.901 426 Y N 1.715 122.038 120.300 0.038 0.000 2.224 426 Y HA -0.206 4.340 4.550 -0.007 0.000 0.289 426 Y C 2.490 178.439 175.900 0.082 0.000 1.146 426 Y CA 1.556 59.679 58.100 0.039 0.000 1.182 426 Y CB -0.896 37.538 38.460 -0.044 0.000 0.983 426 Y HN 0.396 nan 8.280 nan 0.000 0.524 427 R N -0.501 120.116 120.500 0.195 0.000 2.249 427 R HA -0.146 4.190 4.340 -0.007 0.000 0.230 427 R C 1.189 177.568 176.300 0.131 0.000 1.121 427 R CA 1.485 57.669 56.100 0.140 0.000 0.997 427 R CB -0.425 29.933 30.300 0.095 0.000 0.867 427 R HN 0.174 nan 8.270 nan 0.000 0.465 428 M N -0.171 119.509 119.600 0.134 0.000 2.561 428 M HA 0.091 4.567 4.480 -0.007 0.000 0.238 428 M C 1.005 177.377 176.300 0.121 0.000 1.131 428 M CA 0.198 55.560 55.300 0.104 0.000 1.046 428 M CB -0.510 32.134 32.600 0.074 0.000 1.532 428 M HN 0.158 nan 8.290 nan 0.000 0.497 429 F N 1.106 121.083 119.950 0.045 0.000 2.187 429 F HA -0.099 4.423 4.527 -0.008 0.000 0.295 429 F C 2.163 177.968 175.800 0.008 0.000 1.091 429 F CA 1.443 59.468 58.000 0.041 0.000 1.308 429 F CB 0.030 39.058 39.000 0.047 0.000 1.030 429 F HN 0.067 nan 8.300 nan 0.000 0.487 430 T N -0.584 114.074 114.554 0.173 0.000 2.737 430 T HA -0.161 4.185 4.350 -0.007 0.000 0.265 430 T C 2.195 176.853 174.700 -0.071 0.000 1.038 430 T CA 1.660 63.798 62.100 0.064 0.000 1.144 430 T CB -0.440 68.485 68.868 0.094 0.000 0.866 430 T HN 0.206 nan 8.240 nan 0.000 0.434 431 S N 1.306 116.971 115.700 -0.059 0.000 2.359 431 S HA -0.135 4.331 4.470 -0.007 0.000 0.222 431 S C 2.074 176.478 174.600 -0.327 0.000 1.038 431 S CA 1.299 59.425 58.200 -0.123 0.000 1.051 431 S CB -0.249 62.935 63.200 -0.026 0.000 0.944 431 S HN 0.467 nan 8.310 nan 0.000 0.433 432 R N 0.949 121.288 120.500 -0.267 0.000 2.276 432 R HA 0.240 4.575 4.340 -0.007 0.000 0.203 432 R C 2.351 178.395 176.300 -0.427 0.000 1.017 432 R CA 0.589 56.491 56.100 -0.330 0.000 1.010 432 R CB -0.312 29.955 30.300 -0.056 0.000 0.900 432 R HN 0.381 nan 8.270 nan 0.000 0.469 433 A N 1.627 124.194 122.820 -0.421 0.000 1.948 433 A HA -0.256 4.060 4.320 -0.007 0.000 0.220 433 A C 1.998 179.405 177.584 -0.294 0.000 1.177 433 A CA 1.544 53.369 52.037 -0.353 0.000 0.636 433 A CB -0.393 18.446 19.000 -0.269 0.000 0.815 433 A HN 0.389 nan 8.150 nan 0.000 0.449 434 E N -1.374 118.578 120.200 -0.414 0.000 2.171 434 E HA -0.236 4.110 4.350 -0.007 0.000 0.197 434 E C 1.153 177.618 176.600 -0.224 0.000 0.997 434 E CA 1.582 57.765 56.400 -0.362 0.000 0.810 434 E CB -0.165 29.248 29.700 -0.478 0.000 0.738 434 E HN 0.817 nan 8.360 nan 0.000 0.467 435 Y N -0.880 119.379 120.300 -0.067 0.000 2.482 435 Y HA 0.205 4.751 4.550 -0.007 0.000 0.270 435 Y C 1.859 177.707 175.900 -0.086 0.000 1.152 435 Y CA 0.064 58.123 58.100 -0.067 0.000 1.292 435 Y CB 0.138 38.557 38.460 -0.069 0.000 1.070 435 Y HN -0.053 nan 8.280 nan 0.000 0.528 436 R N -0.947 119.538 120.500 -0.024 0.000 2.049 436 R HA 0.277 4.613 4.340 -0.007 0.000 0.202 436 R C 1.145 177.419 176.300 -0.044 0.000 1.306 436 R CA 0.630 56.685 56.100 -0.075 0.000 1.107 436 R CB -0.163 30.027 30.300 -0.184 0.000 0.996 436 R HN 0.070 nan 8.270 nan 0.000 0.469 437 L N -1.043 120.151 121.223 -0.048 0.000 5.339 437 L HA -0.385 3.951 4.340 -0.007 0.000 0.414 437 L C 1.634 178.494 176.870 -0.015 0.000 0.847 437 L CA 1.483 56.300 54.840 -0.038 0.000 1.836 437 L CB -0.890 41.149 42.059 -0.033 0.000 1.169 437 L HN 0.259 nan 8.230 nan 0.000 0.616 438 M N -0.352 119.251 119.600 0.005 0.000 2.514 438 M HA 0.178 4.654 4.480 -0.007 0.000 0.258 438 M C 0.678 177.020 176.300 0.070 0.000 1.119 438 M CA 1.215 56.533 55.300 0.030 0.000 1.111 438 M CB 0.169 32.787 32.600 0.029 0.000 1.390 438 M HN 0.137 nan 8.290 nan 0.000 0.475 439 L N 1.676 122.945 121.223 0.077 0.000 2.389 439 L HA 0.291 4.627 4.340 -0.007 0.000 0.265 439 L C -0.164 176.933 176.870 0.379 0.000 1.167 439 L CA -0.200 54.752 54.840 0.188 0.000 1.045 439 L CB -0.507 41.564 42.059 0.020 0.000 1.351 439 L HN 0.096 nan 8.230 nan 0.000 0.419 440 R N 0.699 121.395 120.500 0.327 0.000 2.828 440 R HA 0.321 4.657 4.340 -0.007 0.000 0.264 440 R C 0.573 177.049 176.300 0.294 0.000 1.022 440 R CA -0.875 55.426 56.100 0.336 0.000 1.021 440 R CB 1.752 32.151 30.300 0.165 0.000 1.163 440 R HN 0.316 nan 8.270 nan 0.000 0.494 441 E N 1.245 121.479 120.200 0.057 0.000 2.085 441 E HA -0.243 4.103 4.350 -0.007 0.000 0.194 441 E C 0.855 177.557 176.600 0.169 0.000 0.994 441 E CA 2.281 58.661 56.400 -0.033 0.000 0.801 441 E CB 0.001 29.551 29.700 -0.251 0.000 0.743 441 E HN 0.655 nan 8.360 nan 0.000 0.453 442 D N 0.319 120.809 120.400 0.149 0.000 2.312 442 D HA -0.139 4.497 4.640 -0.007 0.000 0.211 442 D C 1.133 177.633 176.300 0.333 0.000 0.964 442 D CA 0.823 54.958 54.000 0.224 0.000 0.877 442 D CB -0.113 40.755 40.800 0.113 0.000 0.924 442 D HN 0.111 nan 8.370 nan 0.000 0.515 443 N N -0.015 118.843 118.700 0.262 0.000 2.238 443 N HA 0.244 4.980 4.740 -0.007 0.000 0.235 443 N C 1.187 176.780 175.510 0.138 0.000 1.209 443 N CA 0.132 53.288 53.050 0.177 0.000 0.879 443 N CB 0.049 38.611 38.487 0.126 0.000 1.136 443 N HN 0.172 nan 8.380 nan 0.000 0.517 444 A N 1.431 124.389 122.820 0.231 0.000 1.978 444 A HA -0.237 4.079 4.320 -0.007 0.000 0.220 444 A C 1.850 179.386 177.584 -0.080 0.000 1.170 444 A CA 1.941 54.085 52.037 0.178 0.000 0.636 444 A CB -0.475 18.755 19.000 0.384 0.000 0.810 444 A HN 0.561 nan 8.150 nan 0.000 0.448 445 D N 0.401 120.529 120.400 -0.453 0.000 2.123 445 D HA -0.127 4.509 4.640 -0.007 0.000 0.200 445 D C 1.823 178.008 176.300 -0.191 0.000 0.976 445 D CA 1.185 54.853 54.000 -0.554 0.000 0.831 445 D CB -0.867 39.383 40.800 -0.917 0.000 0.974 445 D HN 0.466 nan 8.370 nan 0.000 0.469 446 L N -0.273 120.998 121.223 0.081 0.000 2.131 446 L HA -0.070 4.266 4.340 -0.007 0.000 0.210 446 L C 2.864 179.826 176.870 0.152 0.000 1.092 446 L CA 1.139 56.128 54.840 0.249 0.000 0.759 446 L CB -0.315 41.834 42.059 0.151 0.000 0.903 446 L HN -0.066 nan 8.230 nan 0.000 0.435 447 R N -0.480 120.067 120.500 0.078 0.000 2.100 447 R HA 0.057 4.393 4.340 -0.007 0.000 0.220 447 R C 1.776 178.105 176.300 0.049 0.000 1.091 447 R CA 0.935 57.084 56.100 0.082 0.000 0.986 447 R CB 0.111 30.475 30.300 0.106 0.000 0.888 447 R HN 0.288 nan 8.270 nan 0.000 0.444 448 L N -1.734 119.472 121.223 -0.027 0.000 2.840 448 L HA 0.189 4.525 4.340 -0.007 0.000 0.249 448 L C 1.488 178.238 176.870 -0.200 0.000 1.119 448 L CA 0.121 54.923 54.840 -0.063 0.000 0.930 448 L CB 0.517 42.593 42.059 0.028 0.000 1.295 448 L HN 0.017 nan 8.230 nan 0.000 0.534 449 T N -0.169 114.166 114.554 -0.364 0.000 2.777 449 T HA -0.201 4.145 4.350 -0.007 0.000 0.266 449 T C 1.657 176.180 174.700 -0.295 0.000 1.040 449 T CA 1.699 63.505 62.100 -0.490 0.000 1.141 449 T CB 0.079 68.318 68.868 -1.048 0.000 0.868 449 T HN 0.322 nan 8.240 nan 0.000 0.444 450 E N 0.664 120.778 120.200 -0.143 0.000 2.077 450 E HA -0.102 4.244 4.350 -0.007 0.000 0.193 450 E C 2.101 178.608 176.600 -0.155 0.000 0.989 450 E CA 0.970 57.404 56.400 0.057 0.000 0.800 450 E CB -0.264 29.599 29.700 0.271 0.000 0.746 450 E HN 0.468 nan 8.360 nan 0.000 0.452 451 I N 0.627 121.081 120.570 -0.192 0.000 2.163 451 I HA -0.245 3.921 4.170 -0.007 0.000 0.243 451 I C 2.514 178.382 176.117 -0.415 0.000 1.085 451 I CA 1.365 62.463 61.300 -0.337 0.000 1.347 451 I CB -0.616 37.121 38.000 -0.439 0.000 1.044 451 I HN 0.303 nan 8.210 nan 0.000 0.408 452 G N 0.278 108.859 108.800 -0.365 0.000 2.442 452 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.219 452 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.219 452 G C 1.841 176.565 174.900 -0.294 0.000 1.141 452 G CA 0.321 45.235 45.100 -0.309 0.000 0.763 452 G HN 0.149 nan 8.290 nan 0.000 0.554 453 R N 0.550 120.841 120.500 -0.347 0.000 2.073 453 R HA -0.059 4.277 4.340 -0.007 0.000 0.234 453 R C 2.937 178.987 176.300 -0.418 0.000 1.134 453 R CA 1.887 57.694 56.100 -0.487 0.000 0.952 453 R CB -0.870 28.866 30.300 -0.939 0.000 0.850 453 R HN 0.487 nan 8.270 nan 0.000 0.433 454 E N 0.798 120.781 120.200 -0.361 0.000 2.110 454 E HA -0.114 4.232 4.350 -0.007 0.000 0.193 454 E C 2.165 178.624 176.600 -0.235 0.000 0.988 454 E CA 1.432 57.668 56.400 -0.273 0.000 0.804 454 E CB -0.621 28.941 29.700 -0.231 0.000 0.745 454 E HN 0.412 nan 8.360 nan 0.000 0.458 455 L N -1.418 119.649 121.223 -0.261 0.000 2.492 455 L HA 0.314 4.650 4.340 -0.007 0.000 0.223 455 L C 2.082 178.854 176.870 -0.163 0.000 1.132 455 L CA 0.585 55.298 54.840 -0.211 0.000 0.850 455 L CB 0.387 42.292 42.059 -0.257 0.000 0.966 455 L HN 0.561 nan 8.230 nan 0.000 0.454 456 G N -0.243 108.449 108.800 -0.181 0.000 2.144 456 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.218 456 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.218 456 G C 0.588 175.415 174.900 -0.121 0.000 0.988 456 G CA 0.033 45.047 45.100 -0.144 0.000 0.659 456 G HN 0.269 nan 8.290 nan 0.000 0.522 457 L N -0.142 121.000 121.223 -0.135 0.000 2.607 457 L HA 0.356 4.692 4.340 -0.007 0.000 0.228 457 L C 0.537 177.357 176.870 -0.083 0.000 1.123 457 L CA 0.222 55.004 54.840 -0.097 0.000 0.890 457 L CB 0.677 42.676 42.059 -0.100 0.000 1.103 457 L HN 0.141 nan 8.230 nan 0.000 0.468 458 V N 0.509 120.357 119.914 -0.109 0.000 2.540 458 V HA 0.241 4.357 4.120 -0.007 0.000 0.302 458 V C -0.630 175.434 176.094 -0.049 0.000 1.035 458 V CA -1.051 61.206 62.300 -0.071 0.000 0.873 458 V CB 2.024 33.789 31.823 -0.096 0.000 0.992 458 V HN 0.138 nan 8.190 nan 0.000 0.428 459 D N 2.647 123.057 120.400 0.016 0.000 2.388 459 D HA 0.292 4.928 4.640 -0.007 0.000 0.254 459 D C 0.962 177.327 176.300 0.108 0.000 1.111 459 D CA 0.229 54.249 54.000 0.034 0.000 0.993 459 D CB 1.282 42.103 40.800 0.035 0.000 1.118 459 D HN 0.484 nan 8.370 nan 0.000 0.502 460 D N 0.065 120.526 120.400 0.102 0.000 2.149 460 D HA -0.260 4.376 4.640 -0.007 0.000 0.194 460 D C 1.571 177.981 176.300 0.182 0.000 1.001 460 D CA 2.019 56.117 54.000 0.164 0.000 0.849 460 D CB -0.642 40.221 40.800 0.105 0.000 0.939 460 D HN 0.693 nan 8.370 nan 0.000 0.449 461 E N -0.630 119.644 120.200 0.124 0.000 2.047 461 E HA -0.176 4.170 4.350 -0.007 0.000 0.191 461 E C 2.465 179.138 176.600 0.122 0.000 0.987 461 E CA 0.788 57.249 56.400 0.101 0.000 0.799 461 E CB -0.050 29.694 29.700 0.073 0.000 0.752 461 E HN 0.495 nan 8.360 nan 0.000 0.449 462 R N 0.114 120.698 120.500 0.141 0.000 2.092 462 R HA -0.146 4.190 4.340 -0.007 0.000 0.231 462 R C 2.293 178.737 176.300 0.240 0.000 1.119 462 R CA 1.341 57.535 56.100 0.156 0.000 0.970 462 R CB -0.442 29.931 30.300 0.122 0.000 0.864 462 R HN 0.436 nan 8.270 nan 0.000 0.440 463 W N 0.949 122.281 121.300 0.052 0.000 2.388 463 W HA -0.176 4.485 4.660 0.001 0.000 0.294 463 W C 1.655 178.250 176.519 0.127 0.000 1.212 463 W CA 1.307 58.708 57.345 0.093 0.000 1.271 463 W CB -0.086 29.401 29.460 0.046 0.000 1.126 463 W HN 0.262 nan 8.180 nan 0.000 0.535 464 A N 1.056 123.916 122.820 0.066 0.000 1.873 464 A HA -0.241 4.075 4.320 -0.007 0.000 0.215 464 A C 1.858 179.389 177.584 -0.087 0.000 1.186 464 A CA 1.999 53.994 52.037 -0.070 0.000 0.616 464 A CB -0.932 18.078 19.000 0.018 0.000 0.823 464 A HN 0.263 nan 8.150 nan 0.000 0.442 465 R N -1.080 119.423 120.500 0.004 0.000 2.189 465 R HA -0.038 4.298 4.340 -0.007 0.000 0.223 465 R C 1.548 177.853 176.300 0.009 0.000 1.092 465 R CA 1.429 57.534 56.100 0.009 0.000 0.989 465 R CB -0.925 29.408 30.300 0.056 0.000 0.876 465 R HN 0.468 nan 8.270 nan 0.000 0.457 466 F N 0.774 120.633 119.950 -0.153 0.000 2.163 466 F HA 0.009 4.535 4.527 -0.001 0.000 0.297 466 F C 1.508 177.122 175.800 -0.311 0.000 1.094 466 F CA 1.343 59.221 58.000 -0.203 0.000 1.290 466 F CB -0.326 38.574 39.000 -0.166 0.000 1.017 466 F HN 0.067 nan 8.300 nan 0.000 0.483 467 N N 0.735 119.103 118.700 -0.553 0.000 2.104 467 N HA -0.233 4.503 4.740 -0.007 0.000 0.190 467 N C 1.963 177.225 175.510 -0.412 0.000 1.024 467 N CA 1.573 54.255 53.050 -0.613 0.000 0.853 467 N CB -0.639 37.495 38.487 -0.588 0.000 1.008 467 N HN 0.541 nan 8.380 nan 0.000 0.424 468 E N 1.219 121.247 120.200 -0.287 0.000 2.072 468 E HA -0.170 4.176 4.350 -0.007 0.000 0.191 468 E C 1.871 178.356 176.600 -0.193 0.000 0.985 468 E CA 0.935 57.220 56.400 -0.192 0.000 0.801 468 E CB 0.098 29.725 29.700 -0.122 0.000 0.750 468 E HN 0.242 nan 8.360 nan 0.000 0.452 469 K N 0.358 120.627 120.400 -0.219 0.000 2.002 469 K HA -0.187 4.129 4.320 -0.007 0.000 0.209 469 K C 2.351 178.792 176.600 -0.265 0.000 1.048 469 K CA 1.337 57.505 56.287 -0.198 0.000 0.930 469 K CB -0.252 32.154 32.500 -0.156 0.000 0.714 469 K HN 0.140 nan 8.250 nan 0.000 0.438 470 L N 1.759 122.714 121.223 -0.445 0.000 2.131 470 L HA -0.144 4.192 4.340 -0.007 0.000 0.210 470 L C 1.888 178.602 176.870 -0.261 0.000 1.092 470 L CA 1.883 56.475 54.840 -0.414 0.000 0.759 470 L CB -0.573 41.105 42.059 -0.635 0.000 0.903 470 L HN 0.231 nan 8.230 nan 0.000 0.435 471 E N -0.196 119.858 120.200 -0.245 0.000 2.077 471 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 471 E C 1.816 178.343 176.600 -0.122 0.000 0.989 471 E CA 1.421 57.722 56.400 -0.166 0.000 0.800 471 E CB -0.084 29.523 29.700 -0.155 0.000 0.746 471 E HN 0.540 nan 8.360 nan 0.000 0.452 472 N N -0.239 118.390 118.700 -0.119 0.000 2.512 472 N HA -0.038 4.698 4.740 -0.007 0.000 0.183 472 N C 1.508 176.972 175.510 -0.077 0.000 1.073 472 N CA 0.572 53.572 53.050 -0.083 0.000 0.911 472 N CB 0.070 38.514 38.487 -0.071 0.000 0.964 472 N HN 0.276 nan 8.380 nan 0.000 0.447 473 I N 1.414 121.924 120.570 -0.099 0.000 2.277 473 I HA -0.154 4.012 4.170 -0.007 0.000 0.243 473 I C 2.622 178.699 176.117 -0.068 0.000 1.094 473 I CA 1.408 62.658 61.300 -0.084 0.000 1.393 473 I CB -0.345 37.596 38.000 -0.100 0.000 1.078 473 I HN 0.174 nan 8.210 nan 0.000 0.417 474 E N 1.202 121.357 120.200 -0.075 0.000 2.208 474 E HA -0.091 4.255 4.350 -0.007 0.000 0.193 474 E C 2.220 178.791 176.600 -0.049 0.000 0.988 474 E CA 1.202 57.566 56.400 -0.059 0.000 0.828 474 E CB -0.887 28.776 29.700 -0.062 0.000 0.763 474 E HN 0.575 nan 8.360 nan 0.000 0.478 475 R N 0.426 120.896 120.500 -0.051 0.000 2.555 475 R HA 0.505 4.841 4.340 -0.007 0.000 0.272 475 R C 1.446 177.727 176.300 -0.032 0.000 1.089 475 R CA 1.057 57.132 56.100 -0.041 0.000 1.126 475 R CB -0.694 29.581 30.300 -0.042 0.000 1.250 475 R HN 0.532 nan 8.270 nan 0.000 0.551 476 E N -1.263 118.919 120.200 -0.031 0.000 2.583 476 E HA 0.164 4.510 4.350 -0.007 0.000 0.204 476 E C 1.762 178.348 176.600 -0.024 0.000 0.860 476 E CA -0.108 56.283 56.400 -0.016 0.000 1.473 476 E CB 0.364 30.065 29.700 0.001 0.000 1.469 476 E HN 0.329 nan 8.360 nan 0.000 0.788 477 R N -0.060 120.421 120.500 -0.032 0.000 2.090 477 R HA -0.071 4.265 4.340 -0.007 0.000 0.228 477 R C 2.464 178.732 176.300 -0.054 0.000 1.110 477 R CA 1.791 57.868 56.100 -0.038 0.000 0.973 477 R CB -0.170 30.110 30.300 -0.033 0.000 0.869 477 R HN 0.329 nan 8.270 nan 0.000 0.440 478 Q N 0.740 120.511 119.800 -0.049 0.000 2.230 478 Q HA -0.049 4.287 4.340 -0.007 0.000 0.202 478 Q C 1.887 177.846 176.000 -0.069 0.000 0.963 478 Q CA 0.910 56.681 55.803 -0.053 0.000 0.866 478 Q CB -0.452 28.264 28.738 -0.037 0.000 0.931 478 Q HN 0.135 nan 8.270 nan 0.000 0.452 479 R N -0.505 119.958 120.500 -0.062 0.000 2.276 479 R HA 0.201 4.537 4.340 -0.007 0.000 0.203 479 R C 1.267 177.506 176.300 -0.102 0.000 1.017 479 R CA 0.488 56.548 56.100 -0.067 0.000 1.010 479 R CB 0.108 30.384 30.300 -0.041 0.000 0.900 479 R HN 0.536 nan 8.270 nan 0.000 0.469 480 L N -0.404 120.750 121.223 -0.114 0.000 2.769 480 L HA 0.153 4.489 4.340 -0.007 0.000 0.240 480 L C 1.862 178.575 176.870 -0.262 0.000 1.163 480 L CA 0.182 54.929 54.840 -0.155 0.000 0.962 480 L CB 0.488 42.497 42.059 -0.083 0.000 1.258 480 L HN -0.054 nan 8.230 nan 0.000 0.513 481 K N -0.819 119.415 120.400 -0.276 0.000 2.355 481 K HA 0.231 4.547 4.320 -0.007 0.000 0.198 481 K C 1.711 178.004 176.600 -0.511 0.000 1.039 481 K CA 0.586 56.631 56.287 -0.404 0.000 1.075 481 K CB 0.181 32.560 32.500 -0.202 0.000 0.870 481 K HN 0.112 nan 8.250 nan 0.000 0.540 482 S N 0.142 115.631 115.700 -0.351 0.000 2.355 482 S HA 0.028 4.494 4.470 -0.007 0.000 0.216 482 S C 1.130 175.540 174.600 -0.317 0.000 1.037 482 S CA 0.489 58.547 58.200 -0.236 0.000 0.955 482 S CB 0.197 63.340 63.200 -0.095 0.000 0.877 482 S HN 0.534 nan 8.310 nan 0.000 0.488 483 T N 2.659 117.049 114.554 -0.274 0.000 2.817 483 T HA 0.132 4.478 4.350 -0.007 0.000 0.295 483 T C -0.589 173.933 174.700 -0.296 0.000 0.958 483 T CA 0.336 62.328 62.100 -0.179 0.000 1.157 483 T CB -0.032 68.772 68.868 -0.108 0.000 0.898 483 T HN 0.250 nan 8.240 nan 0.000 0.536 488 S N 0.181 115.888 115.700 0.012 0.000 3.697 488 S HA 0.238 4.704 4.470 -0.007 0.000 0.569 488 S C 0.329 174.936 174.600 0.011 0.000 0.803 488 S CA 0.736 58.945 58.200 0.015 0.000 1.299 488 S CB -0.970 62.236 63.200 0.011 0.000 1.561 488 S HN 0.982 nan 8.310 nan 0.000 0.611 489 A N 2.251 125.081 122.820 0.016 0.000 2.435 489 A HA 1.178 5.494 4.320 -0.007 0.000 0.296 489 A C 1.067 178.659 177.584 0.013 0.000 1.147 489 A CA 1.445 53.489 52.037 0.012 0.000 0.775 489 A CB 0.030 19.038 19.000 0.014 0.000 1.340 489 A HN 2.783 nan 8.150 nan 0.000 0.427 490 E N -0.598 119.607 120.200 0.009 0.000 3.418 490 E HA -0.179 4.167 4.350 -0.007 0.000 0.455 490 E C 1.212 177.815 176.600 0.006 0.000 1.600 490 E CA 2.558 58.963 56.400 0.008 0.000 1.186 490 E CB -1.835 27.871 29.700 0.010 0.000 1.319 490 E HN 2.640 nan 8.360 nan 0.000 0.429 491 A N 0.181 123.004 122.820 0.006 0.000 3.213 491 A HA 0.787 5.103 4.320 -0.007 0.000 0.308 491 A C 1.659 179.246 177.584 0.004 0.000 1.177 491 A CA 1.169 53.208 52.037 0.003 0.000 1.010 491 A CB -0.354 18.645 19.000 -0.001 0.000 1.092 491 A HN 1.888 nan 8.150 nan 0.000 0.583 492 A N -0.439 122.385 122.820 0.007 0.000 2.238 492 A HA 0.391 4.707 4.320 -0.007 0.000 0.208 492 A C 1.973 179.561 177.584 0.006 0.000 1.177 492 A CA 1.175 53.218 52.037 0.010 0.000 0.804 492 A CB -0.192 18.817 19.000 0.015 0.000 0.823 492 A HN 1.082 nan 8.150 nan 0.000 0.482 493 A N -0.564 122.257 122.820 0.003 0.000 2.016 493 A HA 0.244 4.560 4.320 -0.007 0.000 0.217 493 A C 1.990 179.574 177.584 -0.001 0.000 1.162 493 A CA 1.622 53.660 52.037 0.001 0.000 0.662 493 A CB -0.495 18.506 19.000 0.000 0.000 0.812 493 A HN 0.648 nan 8.150 nan 0.000 0.450 494 E N -0.593 119.605 120.200 -0.003 0.000 2.285 494 E HA 0.279 4.625 4.350 -0.007 0.000 0.194 494 E C 1.945 178.540 176.600 -0.007 0.000 0.997 494 E CA 1.213 57.609 56.400 -0.006 0.000 0.845 494 E CB -1.284 28.411 29.700 -0.008 0.000 0.782 494 E HN 0.959 nan 8.360 nan 0.000 0.491 495 V N 0.792 120.704 119.914 -0.004 0.000 2.407 495 V HA -0.008 4.108 4.120 -0.007 0.000 0.245 495 V C 2.342 178.435 176.094 -0.001 0.000 1.041 495 V CA 2.356 64.654 62.300 -0.004 0.000 1.040 495 V CB -1.377 30.447 31.823 0.002 0.000 0.671 495 V HN 0.620 nan 8.190 nan 0.000 0.455 496 N N 0.267 118.968 118.700 0.002 0.000 2.494 496 N HA 0.254 4.990 4.740 -0.007 0.000 0.182 496 N C 1.944 177.455 175.510 0.000 0.000 1.076 496 N CA 1.883 54.935 53.050 0.003 0.000 0.908 496 N CB -0.164 38.326 38.487 0.005 0.000 0.967 496 N HN 0.938 nan 8.380 nan 0.000 0.449 497 A N -0.595 122.224 122.820 -0.002 0.000 1.861 497 A HA 0.203 4.519 4.320 -0.007 0.000 0.212 497 A C 2.228 179.810 177.584 -0.004 0.000 1.199 497 A CA 1.886 53.921 52.037 -0.003 0.000 0.613 497 A CB -1.224 17.774 19.000 -0.004 0.000 0.846 497 A HN 0.888 nan 8.150 nan 0.000 0.446 498 H N -1.414 117.652 119.070 -0.007 0.000 2.559 498 H HA 0.533 5.085 4.556 -0.007 0.000 0.273 498 H C 0.930 176.254 175.328 -0.007 0.000 1.000 498 H CA 1.178 57.221 56.048 -0.008 0.000 1.195 498 H CB -1.513 28.241 29.762 -0.014 0.000 1.368 498 H HN 0.773 nan 8.280 nan 0.000 0.592 499 L N -0.823 120.397 121.223 -0.004 0.000 2.448 499 L HA 0.940 5.276 4.340 -0.007 0.000 0.258 499 L C 1.916 178.786 176.870 -0.000 0.000 1.104 499 L CA 0.251 55.090 54.840 -0.002 0.000 0.800 499 L CB -0.533 41.526 42.059 -0.000 0.000 1.241 499 L HN 0.725 nan 8.230 nan 0.000 0.472 500 T N -0.201 114.353 114.554 0.001 0.000 2.975 500 T HA 0.546 4.892 4.350 -0.007 0.000 0.220 500 T C 1.207 175.908 174.700 0.002 0.000 1.011 500 T CA 1.221 63.322 62.100 0.001 0.000 1.880 500 T CB -0.557 68.311 68.868 0.001 0.000 1.348 500 T HN 2.183 nan 8.240 nan 0.000 0.415 501 A N 2.631 125.453 122.820 0.003 0.000 2.404 501 A HA 0.558 4.874 4.320 -0.007 0.000 0.273 501 A C -2.047 175.540 177.584 0.005 0.000 1.144 501 A CA -1.130 50.910 52.037 0.004 0.000 0.806 501 A CB -0.581 18.422 19.000 0.005 0.000 1.080 501 A HN 0.504 nan 8.150 nan 0.000 0.509 502 P HA 0.218 nan 4.420 nan 0.000 0.269 502 P C 0.480 177.785 177.300 0.009 0.000 1.211 502 P CA -0.132 62.971 63.100 0.006 0.000 0.781 502 P CB 0.236 31.939 31.700 0.005 0.000 0.877 503 L N -0.107 121.123 121.223 0.011 0.000 3.359 503 L HA 0.294 4.630 4.340 -0.007 0.000 0.303 503 L C 1.104 177.984 176.870 0.015 0.000 1.333 503 L CA 1.053 55.902 54.840 0.016 0.000 1.193 503 L CB -2.489 39.581 42.059 0.019 0.000 1.490 503 L HN 0.692 nan 8.230 nan 0.000 0.419 509 G N 0.391 109.054 108.800 -0.228 0.000 2.462 509 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.220 509 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.220 509 G C 0.918 175.772 174.900 -0.078 0.000 1.121 509 G CA 1.641 46.670 45.100 -0.117 0.000 0.758 509 G HN 0.819 nan 8.290 nan 0.000 0.559 510 E N 0.255 120.392 120.200 -0.106 0.000 2.110 510 E HA -0.051 4.295 4.350 -0.007 0.000 0.193 510 E C 2.519 179.095 176.600 -0.040 0.000 0.988 510 E CA 1.084 57.445 56.400 -0.064 0.000 0.804 510 E CB -0.199 29.455 29.700 -0.076 0.000 0.745 510 E HN 0.587 nan 8.360 nan 0.000 0.458 511 D N 0.750 121.126 120.400 -0.040 0.000 2.149 511 D HA -0.005 4.631 4.640 -0.007 0.000 0.201 511 D C 2.127 178.424 176.300 -0.005 0.000 0.972 511 D CA 1.529 55.524 54.000 -0.008 0.000 0.835 511 D CB -0.946 39.868 40.800 0.024 0.000 0.966 511 D HN 0.154 nan 8.370 nan 0.000 0.476 512 L N 0.039 121.256 121.223 -0.010 0.000 2.072 512 L HA 0.468 4.804 4.340 -0.007 0.000 0.205 512 L C 3.353 180.220 176.870 -0.005 0.000 1.079 512 L CA 2.168 57.005 54.840 -0.004 0.000 0.752 512 L CB -1.674 40.380 42.059 -0.008 0.000 0.906 512 L HN 0.833 nan 8.230 nan 0.000 0.436 513 L N -1.428 119.795 121.223 -0.001 0.000 2.275 513 L HA -0.020 4.316 4.340 -0.007 0.000 0.215 513 L C 2.715 179.579 176.870 -0.011 0.000 1.119 513 L CA 2.074 56.924 54.840 0.015 0.000 0.790 513 L CB -1.481 40.607 42.059 0.048 0.000 0.919 513 L HN 0.642 nan 8.230 nan 0.000 0.443 514 R N 0.318 120.802 120.500 -0.027 0.000 2.092 514 R HA -0.019 4.317 4.340 -0.007 0.000 0.231 514 R C 1.647 177.915 176.300 -0.052 0.000 1.119 514 R CA 0.887 56.955 56.100 -0.054 0.000 0.970 514 R CB -0.379 29.895 30.300 -0.045 0.000 0.864 514 R HN 0.679 nan 8.270 nan 0.000 0.440 515 R N 3.456 123.939 120.500 -0.028 0.000 2.446 515 R HA 0.084 4.420 4.340 -0.007 0.000 0.314 515 R C -2.343 173.943 176.300 -0.023 0.000 1.003 515 R CA -1.169 54.918 56.100 -0.022 0.000 1.018 515 R CB -1.310 28.985 30.300 -0.009 0.000 0.945 515 R HN 0.133 nan 8.270 nan 0.000 0.419 516 P HA 0.207 nan 4.420 nan 0.000 0.267 516 P C 0.759 178.054 177.300 -0.008 0.000 1.200 516 P CA 1.271 64.358 63.100 -0.022 0.000 0.772 516 P CB 0.899 32.586 31.700 -0.022 0.000 0.855 517 E N -1.257 118.943 120.200 -0.001 0.000 4.562 517 E HA -0.311 4.035 4.350 -0.007 0.000 0.293 517 E C 0.901 177.505 176.600 0.007 0.000 0.724 517 E CA 1.808 58.212 56.400 0.005 0.000 1.636 517 E CB -2.653 27.049 29.700 0.004 0.000 1.797 517 E HN 0.748 nan 8.360 nan 0.000 0.420 518 M N 2.613 122.215 119.600 0.003 0.000 2.775 518 M HA 0.636 5.112 4.480 -0.007 0.000 0.313 518 M C 1.358 177.670 176.300 0.020 0.000 1.429 518 M CA 1.216 56.520 55.300 0.006 0.000 1.494 518 M CB -1.407 nan 32.600 nan 0.000 1.274 518 M HN 1.296 nan 8.290 nan 0.000 0.491 519 T N -1.031 113.542 114.554 0.032 0.000 4.953 519 T HA 0.334 4.680 4.350 -0.007 0.000 0.320 519 T C 0.956 175.734 174.700 0.131 0.000 1.042 519 T CA 1.675 63.817 62.100 0.071 0.000 1.089 519 T CB 0.019 68.927 68.868 0.066 0.000 1.879 519 T HN 0.896 nan 8.240 nan 0.000 0.417 520 Y N -1.459 118.837 120.300 -0.007 0.000 2.524 520 Y HA 0.287 4.822 4.550 -0.024 0.000 0.276 520 Y C 2.626 178.520 175.900 -0.009 0.000 1.155 520 Y CA 0.515 58.610 58.100 -0.009 0.000 1.165 520 Y CB 0.137 38.594 38.460 -0.005 0.000 1.306 520 Y HN 0.462 nan 8.280 nan 0.000 0.522 521 E N 1.252 121.499 120.200 0.080 0.000 2.268 521 E HA -0.155 4.191 4.350 -0.007 0.000 0.195 521 E C 1.692 178.257 176.600 -0.058 0.000 0.995 521 E CA 1.707 58.111 56.400 0.008 0.000 0.836 521 E CB -0.173 29.552 29.700 0.043 0.000 0.763 521 E HN 0.741 nan 8.360 nan 0.000 0.491 522 K N -1.021 119.346 120.400 -0.055 0.000 2.276 522 K HA 0.287 4.603 4.320 -0.007 0.000 0.198 522 K C 2.298 178.837 176.600 -0.102 0.000 1.052 522 K CA 1.007 57.256 56.287 -0.063 0.000 0.984 522 K CB -0.445 32.037 32.500 -0.030 0.000 0.836 522 K HN 0.255 nan 8.250 nan 0.000 0.490 523 L N 1.840 122.982 121.223 -0.136 0.000 2.551 523 L HA 0.097 4.433 4.340 -0.007 0.000 0.228 523 L C 2.204 178.933 176.870 -0.235 0.000 1.153 523 L CA 1.939 56.687 54.840 -0.152 0.000 0.851 523 L CB -1.529 40.468 42.059 -0.103 0.000 0.959 523 L HN 0.672 nan 8.230 nan 0.000 0.451 524 T N -6.911 107.444 114.554 -0.331 0.000 3.001 524 T HA 0.014 4.360 4.350 -0.007 0.000 0.251 524 T C 1.782 176.377 174.700 -0.175 0.000 1.040 524 T CA 0.906 62.824 62.100 -0.304 0.000 0.985 524 T CB -0.209 68.380 68.868 -0.465 0.000 1.011 524 T HN 0.407 nan 8.240 nan 0.000 0.509 525 T N 2.649 117.119 114.554 -0.140 0.000 2.595 525 T HA 0.113 4.459 4.350 -0.007 0.000 0.264 525 T C 0.736 175.396 174.700 -0.066 0.000 1.058 525 T CA 0.830 62.877 62.100 -0.088 0.000 1.166 525 T CB -0.440 68.388 68.868 -0.068 0.000 0.863 525 T HN 0.278 nan 8.240 nan 0.000 0.415 526 L N 1.894 123.081 121.223 -0.060 0.000 2.417 526 L HA 0.217 4.553 4.340 -0.007 0.000 0.268 526 L C 1.123 177.966 176.870 -0.046 0.000 1.158 526 L CA -0.277 54.537 54.840 -0.044 0.000 0.819 526 L CB 0.851 42.890 42.059 -0.033 0.000 1.112 526 L HN 0.245 nan 8.230 nan 0.000 0.458 527 T N -3.000 111.534 114.554 -0.033 0.000 3.258 527 T HA 0.253 4.599 4.350 -0.007 0.000 0.259 527 T C -1.473 173.214 174.700 -0.021 0.000 0.963 527 T CA -0.773 61.309 62.100 -0.031 0.000 0.919 527 T CB -0.304 68.549 68.868 -0.025 0.000 1.110 527 T HN 0.491 nan 8.240 nan 0.000 0.550 528 P HA 0.217 nan 4.420 nan 0.000 0.226 528 P C 0.301 177.590 177.300 -0.018 0.000 1.161 528 P CA 0.249 63.345 63.100 -0.008 0.000 0.804 528 P CB 0.035 31.738 31.700 0.005 0.000 0.829 529 F N 0.373 120.300 119.950 -0.038 0.000 2.329 529 F HA 0.771 5.294 4.527 -0.007 0.000 0.362 529 F C 1.524 177.291 175.800 -0.056 0.000 1.113 529 F CA -0.904 57.065 58.000 -0.052 0.000 1.212 529 F CB 0.113 39.072 39.000 -0.070 0.000 1.509 529 F HN 0.133 nan 8.300 nan 0.000 0.546 530 A N 2.621 125.418 122.820 -0.040 0.000 1.827 530 A HA 0.200 4.516 4.320 -0.007 0.000 0.215 530 A C -0.792 176.766 177.584 -0.042 0.000 1.212 530 A CA 1.569 53.585 52.037 -0.036 0.000 0.624 530 A CB -1.380 17.607 19.000 -0.023 0.000 0.853 530 A HN 0.598 nan 8.150 nan 0.000 0.450 531 P HA 0.548 nan 4.420 nan 0.000 0.288 531 P C -1.083 176.200 177.300 -0.029 0.000 1.267 531 P CA -0.275 62.808 63.100 -0.028 0.000 0.815 531 P CB 1.446 33.137 31.700 -0.015 0.000 0.989 532 A N 2.105 124.907 122.820 -0.029 0.000 2.301 532 A HA 0.576 4.892 4.320 -0.007 0.000 0.298 532 A C 0.535 178.151 177.584 0.053 0.000 1.185 532 A CA -0.683 51.354 52.037 0.000 0.000 0.830 532 A CB -0.250 18.726 19.000 -0.040 0.000 1.112 532 A HN 0.740 nan 8.150 nan 0.000 0.508 533 L N 2.742 124.027 121.223 0.105 0.000 2.559 533 L HA 0.336 4.672 4.340 -0.007 0.000 0.274 533 L C 1.626 178.529 176.870 0.055 0.000 1.205 533 L CA 0.681 55.562 54.840 0.068 0.000 0.907 533 L CB -1.506 40.592 42.059 0.065 0.000 1.153 533 L HN 1.311 nan 8.230 nan 0.000 0.490 534 T N -0.449 114.120 114.554 0.026 0.000 2.788 534 T HA -0.157 4.189 4.350 -0.007 0.000 0.268 534 T C 0.987 175.695 174.700 0.012 0.000 1.044 534 T CA 0.865 62.975 62.100 0.016 0.000 1.139 534 T CB -0.382 68.488 68.868 0.004 0.000 0.867 534 T HN 0.881 nan 8.240 nan 0.000 0.454 535 D N 2.130 122.533 120.400 0.005 0.000 2.389 535 D HA 0.033 4.669 4.640 -0.007 0.000 0.278 535 D C 1.041 177.341 176.300 -0.000 0.000 1.398 535 D CA 0.177 54.175 54.000 -0.003 0.000 1.090 535 D CB 0.495 41.286 40.800 -0.016 0.000 1.108 535 D HN 0.388 nan 8.370 nan 0.000 0.532 536 E N 2.491 122.693 120.200 0.003 0.000 2.160 536 E HA -0.216 4.130 4.350 -0.007 0.000 0.195 536 E C 1.881 178.472 176.600 -0.015 0.000 0.991 536 E CA 1.126 57.526 56.400 0.001 0.000 0.810 536 E CB -0.077 29.622 29.700 -0.001 0.000 0.742 536 E HN 0.681 nan 8.360 nan 0.000 0.466 537 Q N -1.154 118.644 119.800 -0.004 0.000 2.123 537 Q HA 0.058 4.394 4.340 -0.007 0.000 0.199 537 Q C 2.356 178.354 176.000 -0.004 0.000 0.966 537 Q CA 1.033 56.843 55.803 0.012 0.000 0.845 537 Q CB -0.129 28.644 28.738 0.058 0.000 0.907 537 Q HN 0.461 nan 8.270 nan 0.000 0.439 538 A N 0.381 123.187 122.820 -0.024 0.000 2.066 538 A HA 0.021 4.337 4.320 -0.007 0.000 0.218 538 A C 2.107 179.633 177.584 -0.096 0.000 1.157 538 A CA 1.212 53.219 52.037 -0.049 0.000 0.670 538 A CB -0.342 18.625 19.000 -0.055 0.000 0.804 538 A HN 0.385 nan 8.150 nan 0.000 0.453 539 A N -0.392 122.352 122.820 -0.127 0.000 1.897 539 A HA 0.145 4.461 4.320 -0.007 0.000 0.215 539 A C 2.127 179.489 177.584 -0.370 0.000 1.181 539 A CA 1.985 53.842 52.037 -0.300 0.000 0.620 539 A CB -0.985 17.866 19.000 -0.249 0.000 0.821 539 A HN 0.695 nan 8.150 nan 0.000 0.443 540 E N -0.672 119.409 120.200 -0.199 0.000 2.209 540 E HA -0.265 4.081 4.350 -0.007 0.000 0.196 540 E C 1.901 178.447 176.600 -0.090 0.000 0.993 540 E CA 1.867 58.188 56.400 -0.132 0.000 0.819 540 E CB -0.597 29.070 29.700 -0.056 0.000 0.745 540 E HN 0.687 nan 8.360 nan 0.000 0.477 541 Q N -0.467 119.286 119.800 -0.077 0.000 2.123 541 Q HA 0.062 4.398 4.340 -0.007 0.000 0.196 541 Q C 2.241 178.206 176.000 -0.059 0.000 0.958 541 Q CA 1.229 57.011 55.803 -0.035 0.000 0.841 541 Q CB -0.178 28.552 28.738 -0.013 0.000 0.915 541 Q HN 0.401 nan 8.270 nan 0.000 0.455 542 V N 0.930 120.770 119.914 -0.123 0.000 2.332 542 V HA -0.266 3.850 4.120 -0.007 0.000 0.248 542 V C 2.247 178.273 176.094 -0.113 0.000 1.055 542 V CA 2.282 64.508 62.300 -0.124 0.000 1.038 542 V CB -0.493 31.231 31.823 -0.165 0.000 0.651 542 V HN 0.516 nan 8.190 nan 0.000 0.450 543 E N -0.135 119.949 120.200 -0.193 0.000 2.028 543 E HA -0.202 4.144 4.350 -0.007 0.000 0.191 543 E C 2.221 178.833 176.600 0.019 0.000 0.988 543 E CA 1.584 57.921 56.400 -0.105 0.000 0.799 543 E CB -0.164 29.439 29.700 -0.162 0.000 0.755 543 E HN 0.595 nan 8.360 nan 0.000 0.447 544 I N 0.827 121.429 120.570 0.053 0.000 2.286 544 I HA -0.288 3.878 4.170 -0.007 0.000 0.248 544 I C 2.631 178.897 176.117 0.247 0.000 1.115 544 I CA 1.172 62.583 61.300 0.185 0.000 1.392 544 I CB -0.207 37.856 38.000 0.105 0.000 1.065 544 I HN 0.232 nan 8.210 nan 0.000 0.418 545 Q N 0.252 120.124 119.800 0.119 0.000 2.119 545 Q HA -0.194 4.142 4.340 -0.007 0.000 0.201 545 Q C 2.471 178.532 176.000 0.102 0.000 0.972 545 Q CA 1.921 57.790 55.803 0.109 0.000 0.847 545 Q CB -0.243 28.523 28.738 0.046 0.000 0.903 545 Q HN 0.672 nan 8.270 nan 0.000 0.433 546 V N 0.878 120.826 119.914 0.056 0.000 2.307 546 V HA -0.203 3.913 4.120 -0.007 0.000 0.245 546 V C 2.150 178.223 176.094 -0.035 0.000 1.045 546 V CA 2.650 64.957 62.300 0.012 0.000 1.024 546 V CB -1.486 30.338 31.823 0.002 0.000 0.651 546 V HN 0.275 nan 8.190 nan 0.000 0.449 547 K N -1.352 118.992 120.400 -0.094 0.000 2.555 547 K HA 0.118 4.434 4.320 -0.007 0.000 0.193 547 K C 1.077 177.238 176.600 -0.731 0.000 1.032 547 K CA 1.182 57.231 56.287 -0.396 0.000 1.004 547 K CB -0.817 31.377 32.500 -0.509 0.000 0.804 547 K HN 0.922 nan 8.250 nan 0.000 0.496 548 Y N -1.816 118.494 120.300 0.016 0.000 2.795 548 Y HA 0.257 4.802 4.550 -0.008 0.000 0.274 548 Y C 1.134 177.045 175.900 0.019 0.000 1.035 548 Y CA -0.199 57.913 58.100 0.020 0.000 1.252 548 Y CB 0.359 38.833 38.460 0.024 0.000 1.399 548 Y HN 0.320 nan 8.280 nan 0.000 0.579 549 E N 1.621 121.889 120.200 0.113 0.000 2.391 549 E HA 0.543 4.889 4.350 -0.007 0.000 0.255 549 E C 0.995 177.629 176.600 0.057 0.000 1.187 549 E CA 0.005 56.452 56.400 0.079 0.000 0.941 549 E CB -0.101 29.629 29.700 0.050 0.000 1.010 549 E HN 0.330 nan 8.360 nan 0.000 0.458 550 G N 0.000 108.829 108.800 0.048 0.000 5.446 550 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 550 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 550 G CA 0.000 45.124 45.100 0.040 0.000 0.502 550 G HN 0.000 nan 8.290 nan 0.000 0.925