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 2bwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAXAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLLWA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.029 176.300 -0.451 0.000 1.140 1 M CA 0.000 55.059 55.300 -0.401 0.000 0.988 1 M CB 0.000 32.264 32.600 -0.559 0.000 1.302 2 D N 0.232 120.450 120.400 -0.304 0.000 2.396 2 D HA 0.370 4.989 4.640 -0.035 0.000 0.225 2 D C 0.121 176.316 176.300 -0.175 0.000 1.121 2 D CA 0.146 54.035 54.000 -0.185 0.000 0.853 2 D CB 0.555 41.318 40.800 -0.061 0.000 1.043 2 D HN 0.356 nan 8.370 nan 0.000 0.500 3 Y N 2.194 122.498 120.300 0.007 0.000 2.242 3 Y HA -0.145 4.384 4.550 -0.035 0.000 0.291 3 Y C 2.058 177.964 175.900 0.010 0.000 1.137 3 Y CA 0.660 58.765 58.100 0.009 0.000 1.181 3 Y CB -0.264 38.201 38.460 0.008 0.000 0.989 3 Y HN 0.428 nan 8.280 nan 0.000 0.527 4 N N 0.274 119.065 118.700 0.152 0.000 2.120 4 N HA -0.166 4.553 4.740 -0.035 0.000 0.188 4 N C 1.906 177.448 175.510 0.053 0.000 1.024 4 N CA 1.068 54.172 53.050 0.089 0.000 0.852 4 N CB -0.707 37.822 38.487 0.069 0.000 1.003 4 N HN 0.309 nan 8.380 nan 0.000 0.424 5 L N 1.194 122.434 121.223 0.029 0.000 1.989 5 L HA -0.133 4.186 4.340 -0.035 0.000 0.211 5 L C 2.157 179.035 176.870 0.014 0.000 1.071 5 L CA 1.789 56.635 54.840 0.011 0.000 0.749 5 L CB -0.702 41.351 42.059 -0.011 0.000 0.890 5 L HN 0.145 nan 8.230 nan 0.000 0.431 6 A N -0.753 122.073 122.820 0.009 0.000 1.933 6 A HA -0.160 4.139 4.320 -0.035 0.000 0.218 6 A C 2.237 179.845 177.584 0.040 0.000 1.175 6 A CA 1.873 53.920 52.037 0.016 0.000 0.628 6 A CB -0.855 18.148 19.000 0.005 0.000 0.814 6 A HN 0.514 nan 8.150 nan 0.000 0.444 7 L N -0.550 120.708 121.223 0.058 0.000 2.017 7 L HA -0.202 4.117 4.340 -0.035 0.000 0.208 7 L C 2.185 179.086 176.870 0.051 0.000 1.073 7 L CA 1.589 56.465 54.840 0.060 0.000 0.745 7 L CB -0.808 41.292 42.059 0.068 0.000 0.894 7 L HN 0.293 nan 8.230 nan 0.000 0.432 8 D N 0.264 120.691 120.400 0.045 0.000 2.123 8 D HA -0.193 4.426 4.640 -0.035 0.000 0.196 8 D C 2.190 178.515 176.300 0.041 0.000 0.992 8 D CA 1.261 55.286 54.000 0.041 0.000 0.833 8 D CB -0.086 40.732 40.800 0.030 0.000 0.954 8 D HN 0.235 nan 8.370 nan 0.000 0.455 9 K N 0.292 120.711 120.400 0.032 0.000 2.057 9 K HA -0.045 4.254 4.320 -0.035 0.000 0.207 9 K C 2.104 178.725 176.600 0.035 0.000 1.049 9 K CA 1.129 57.433 56.287 0.029 0.000 0.931 9 K CB -0.074 32.437 32.500 0.018 0.000 0.714 9 K HN 0.041 nan 8.250 nan 0.000 0.440 10 A N 1.002 123.845 122.820 0.038 0.000 1.933 10 A HA -0.134 4.165 4.320 -0.035 0.000 0.218 10 A C 2.055 179.664 177.584 0.042 0.000 1.175 10 A CA 1.296 53.356 52.037 0.039 0.000 0.628 10 A CB -0.441 18.584 19.000 0.041 0.000 0.814 10 A HN 0.174 nan 8.150 nan 0.000 0.444 11 I N -1.064 119.536 120.570 0.051 0.000 2.286 11 I HA -0.213 3.936 4.170 -0.035 0.000 0.245 11 I C 2.644 178.781 176.117 0.034 0.000 1.104 11 I CA 1.479 62.809 61.300 0.051 0.000 1.397 11 I CB -0.221 37.828 38.000 0.082 0.000 1.072 11 I HN 0.334 nan 8.210 nan 0.000 0.417 12 Q N 1.530 121.384 119.800 0.090 0.000 2.112 12 Q HA -0.280 4.039 4.340 -0.035 0.000 0.206 12 Q C 2.023 178.077 176.000 0.091 0.000 0.987 12 Q CA 1.845 57.727 55.803 0.132 0.000 0.858 12 Q CB -0.232 28.555 28.738 0.082 0.000 0.905 12 Q HN 0.157 nan 8.270 nan 0.000 0.420 13 K N -0.257 120.173 120.400 0.051 0.000 2.113 13 K HA -0.124 4.175 4.320 -0.035 0.000 0.208 13 K C 1.831 178.453 176.600 0.036 0.000 1.047 13 K CA 1.514 57.825 56.287 0.040 0.000 0.928 13 K CB -0.420 32.100 32.500 0.033 0.000 0.716 13 K HN 0.362 nan 8.250 nan 0.000 0.446 14 L N -0.434 120.792 121.223 0.005 0.000 2.056 14 L HA -0.205 4.114 4.340 -0.035 0.000 0.207 14 L C 2.445 179.316 176.870 0.002 0.000 1.078 14 L CA 1.254 56.089 54.840 -0.007 0.000 0.749 14 L CB -0.705 41.345 42.059 -0.016 0.000 0.901 14 L HN 0.342 nan 8.230 nan 0.000 0.433 15 H N 0.067 119.192 119.070 0.092 0.000 2.353 15 H HA -0.148 4.387 4.556 -0.035 0.000 0.300 15 H C 1.854 177.203 175.328 0.033 0.000 1.090 15 H CA 1.523 57.595 56.048 0.041 0.000 1.327 15 H CB -0.262 29.471 29.762 -0.047 0.000 1.383 15 H HN 0.355 nan 8.280 nan 0.000 0.508 16 D N 0.816 121.299 120.400 0.138 0.000 2.178 16 D HA -0.113 4.506 4.640 -0.035 0.000 0.201 16 D C 1.476 177.810 176.300 0.057 0.000 0.980 16 D CA 0.918 54.964 54.000 0.078 0.000 0.842 16 D CB -0.191 40.640 40.800 0.052 0.000 0.948 16 D HN 0.544 nan 8.370 nan 0.000 0.472 17 E N -0.461 119.773 120.200 0.056 0.000 2.479 17 E HA 0.222 4.550 4.350 -0.035 0.000 0.193 17 E C 0.971 177.607 176.600 0.061 0.000 1.049 17 E CA 0.098 56.521 56.400 0.039 0.000 0.870 17 E CB 0.341 30.054 29.700 0.023 0.000 0.944 17 E HN 0.201 nan 8.360 nan 0.000 0.492 18 G N 2.834 111.687 108.800 0.089 0.000 2.283 18 G HA2 -0.363 3.576 3.960 -0.035 0.000 0.280 18 G HA3 -0.363 3.576 3.960 -0.035 0.000 0.280 18 G C 0.735 175.703 174.900 0.113 0.000 1.029 18 G CA 0.954 46.118 45.100 0.107 0.000 0.840 18 G HN 0.452 nan 8.290 nan 0.000 0.505 19 R N -1.303 119.265 120.500 0.113 0.000 2.565 19 R HA 0.324 4.643 4.340 -0.035 0.000 0.347 19 R C 0.543 176.883 176.300 0.067 0.000 1.010 19 R CA -0.647 55.513 56.100 0.099 0.000 1.126 19 R CB 0.264 30.634 30.300 0.118 0.000 1.331 19 R HN 0.359 nan 8.270 nan 0.000 0.552 20 Y N 2.934 123.204 120.300 -0.049 0.000 2.569 20 Y HA 0.126 4.655 4.550 -0.035 0.000 0.332 20 Y C -0.225 175.640 175.900 -0.058 0.000 1.120 20 Y CA -0.112 57.907 58.100 -0.135 0.000 1.416 20 Y CB 0.542 38.811 38.460 -0.318 0.000 1.210 20 Y HN 0.027 nan 8.280 nan 0.000 0.528 21 R N 4.249 124.405 120.500 -0.573 0.000 2.297 21 R HA 0.301 4.620 4.340 -0.035 0.000 0.308 21 R C -0.565 175.452 176.300 -0.471 0.000 1.029 21 R CA -0.486 55.408 56.100 -0.344 0.000 0.929 21 R CB 0.929 31.110 30.300 -0.198 0.000 1.046 21 R HN 0.592 nan 8.270 nan 0.000 0.461 22 T N 4.441 118.925 114.554 -0.116 0.000 2.758 22 T HA 0.345 4.674 4.350 -0.035 0.000 0.285 22 T C -0.365 174.396 174.700 0.101 0.000 0.981 22 T CA -0.424 61.645 62.100 -0.051 0.000 0.965 22 T CB 0.252 69.184 68.868 0.107 0.000 0.927 22 T HN 0.162 nan 8.240 nan 0.000 0.448 23 F N 2.767 122.737 119.950 0.033 0.000 2.382 23 F HA 0.439 4.945 4.527 -0.035 0.000 0.331 23 F C 0.646 176.463 175.800 0.028 0.000 1.121 23 F CA -1.801 56.214 58.000 0.025 0.000 1.183 23 F CB 0.327 39.338 39.000 0.018 0.000 1.207 23 F HN 0.258 nan 8.300 nan 0.000 0.555 24 I N 2.156 122.839 120.570 0.188 0.000 2.355 24 I HA 0.106 4.255 4.170 -0.035 0.000 0.288 24 I C -0.203 175.928 176.117 0.022 0.000 0.999 24 I CA -0.832 60.460 61.300 -0.013 0.000 1.163 24 I CB 0.916 38.623 38.000 -0.489 0.000 1.316 24 I HN 0.398 nan 8.210 nan 0.000 0.454 25 D N 8.458 128.956 120.400 0.163 0.000 2.336 25 D HA 0.347 4.966 4.640 -0.035 0.000 0.249 25 D C -0.281 176.112 176.300 0.154 0.000 1.213 25 D CA -0.045 54.038 54.000 0.138 0.000 0.870 25 D CB 0.521 41.403 40.800 0.137 0.000 1.076 25 D HN 0.512 nan 8.370 nan 0.000 0.483 26 I N -0.453 120.153 120.570 0.060 0.000 3.002 26 I HA 0.625 4.774 4.170 -0.035 0.000 0.310 26 I C -0.967 175.178 176.117 0.046 0.000 1.087 26 I CA -0.916 60.420 61.300 0.059 0.000 1.017 26 I CB 2.407 40.400 38.000 -0.012 0.000 1.226 26 I HN 0.070 nan 8.210 nan 0.000 0.443 27 E N 3.183 123.416 120.200 0.054 0.000 2.373 27 E HA 0.372 4.701 4.350 -0.035 0.000 0.251 27 E C -1.287 175.346 176.600 0.056 0.000 0.923 27 E CA -0.715 55.714 56.400 0.049 0.000 0.798 27 E CB 1.742 31.473 29.700 0.051 0.000 1.303 27 E HN 0.477 nan 8.360 nan 0.000 0.412 28 R N 1.733 122.253 120.500 0.033 0.000 2.640 28 R HA 0.017 4.336 4.340 -0.035 0.000 0.270 28 R C 0.222 176.653 176.300 0.219 0.000 1.024 28 R CA 0.338 56.455 56.100 0.028 0.000 1.085 28 R CB 0.597 30.765 30.300 -0.221 0.000 0.963 28 R HN 0.499 nan 8.270 nan 0.000 0.426 29 E N 3.428 123.793 120.200 0.274 0.000 1.963 29 E HA -0.028 4.301 4.350 -0.035 0.000 0.274 29 E C -0.325 176.443 176.600 0.279 0.000 1.061 29 E CA -0.384 56.159 56.400 0.238 0.000 0.847 29 E CB 0.558 30.350 29.700 0.152 0.000 1.083 29 E HN 0.202 nan 8.360 nan 0.000 0.402 30 K N 2.633 123.130 120.400 0.162 0.000 2.491 30 K HA -0.082 4.217 4.320 -0.035 0.000 0.279 30 K C 0.628 177.107 176.600 -0.201 0.000 1.026 30 K CA 1.439 57.631 56.287 -0.159 0.000 1.070 30 K CB 0.342 32.778 32.500 -0.107 0.000 0.887 30 K HN 0.776 nan 8.250 nan 0.000 0.481 31 G N 2.503 111.070 108.800 -0.388 0.000 2.175 31 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.244 31 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.244 31 G C 0.383 175.206 174.900 -0.129 0.000 0.982 31 G CA 0.422 45.381 45.100 -0.234 0.000 0.641 31 G HN 0.985 nan 8.290 nan 0.000 0.527 32 A N -0.557 122.236 122.820 -0.044 0.000 2.630 32 A HA 0.690 4.989 4.320 -0.035 0.000 0.287 32 A C 0.385 178.081 177.584 0.186 0.000 1.040 32 A CA -0.327 51.743 52.037 0.055 0.000 0.971 32 A CB 0.281 19.315 19.000 0.056 0.000 1.241 32 A HN 0.535 nan 8.150 nan 0.000 0.558 33 F N 1.117 121.028 119.950 -0.065 0.000 2.635 33 F HA 0.137 4.642 4.527 -0.035 0.000 0.379 33 F C -1.294 174.404 175.800 -0.170 0.000 1.094 33 F CA -0.590 57.350 58.000 -0.100 0.000 1.300 33 F CB 0.274 39.223 39.000 -0.085 0.000 1.035 33 F HN 0.159 nan 8.300 nan 0.000 0.581 34 P HA 0.036 nan 4.420 nan 0.000 0.254 34 P C -0.142 177.079 177.300 -0.131 0.000 1.494 34 P CA -0.110 62.844 63.100 -0.244 0.000 0.961 34 P CB 0.117 31.456 31.700 -0.603 0.000 1.493 35 K N 1.149 121.543 120.400 -0.010 0.000 2.350 35 K HA 0.472 4.771 4.320 -0.035 0.000 0.279 35 K C -0.268 176.361 176.600 0.048 0.000 1.027 35 K CA -0.094 56.214 56.287 0.035 0.000 0.969 35 K CB 0.287 32.826 32.500 0.065 0.000 0.954 35 K HN 0.058 nan 8.250 nan 0.000 0.474 36 A N 3.326 126.182 122.820 0.061 0.000 2.566 36 A HA 0.338 4.637 4.320 -0.035 0.000 0.292 36 A C -1.585 176.060 177.584 0.102 0.000 1.112 36 A CA -0.751 51.327 52.037 0.068 0.000 0.707 36 A CB 1.543 20.567 19.000 0.040 0.000 1.302 36 A HN 0.699 nan 8.150 nan 0.000 0.409 37 Q N 0.535 120.395 119.800 0.101 0.000 2.303 37 Q HA 0.345 4.664 4.340 -0.035 0.000 0.257 37 Q C -1.517 174.585 176.000 0.170 0.000 0.941 37 Q CA -0.491 55.381 55.803 0.115 0.000 0.931 37 Q CB 0.987 29.770 28.738 0.074 0.000 1.215 37 Q HN 0.684 nan 8.270 nan 0.000 0.437 38 W N 5.851 127.141 121.300 -0.017 0.000 2.331 38 W HA 0.279 4.918 4.660 -0.035 0.000 0.306 38 W C -0.976 175.524 176.519 -0.031 0.000 1.162 38 W CA -0.958 56.358 57.345 -0.047 0.000 1.232 38 W CB 0.667 30.093 29.460 -0.057 0.000 1.235 38 W HN 0.516 nan 8.180 nan 0.000 0.479 39 N N 7.088 125.780 118.700 -0.013 0.000 2.602 39 N HA 0.145 4.864 4.740 -0.035 0.000 0.238 39 N C 0.008 175.235 175.510 -0.472 0.000 1.084 39 N CA -0.180 52.746 53.050 -0.206 0.000 0.952 39 N CB 0.364 38.828 38.487 -0.038 0.000 1.244 39 N HN 0.335 nan 8.380 nan 0.000 0.512 40 R N 1.776 121.716 120.500 -0.932 0.000 2.623 40 R HA 0.034 4.353 4.340 -0.035 0.000 0.271 40 R C -1.006 175.082 176.300 -0.354 0.000 1.043 40 R CA -0.955 54.537 56.100 -1.014 0.000 1.083 40 R CB 0.387 30.049 30.300 -1.064 0.000 0.974 40 R HN 0.325 nan 8.270 nan 0.000 0.436 41 P HA -0.182 nan 4.420 nan 0.000 0.222 41 P C 0.193 177.451 177.300 -0.069 0.000 1.142 41 P CA 1.297 64.375 63.100 -0.036 0.000 0.788 41 P CB 0.072 31.802 31.700 0.050 0.000 0.767 42 D N -1.805 118.522 120.400 -0.122 0.000 2.328 42 D HA 0.127 4.746 4.640 -0.035 0.000 0.221 42 D C 1.453 177.687 176.300 -0.109 0.000 1.072 42 D CA 0.351 54.291 54.000 -0.100 0.000 0.850 42 D CB -0.725 40.016 40.800 -0.098 0.000 0.922 42 D HN 0.236 nan 8.370 nan 0.000 0.516 43 G N -0.891 107.830 108.800 -0.131 0.000 2.195 43 G HA2 -0.173 3.766 3.960 -0.035 0.000 0.246 43 G HA3 -0.173 3.766 3.960 -0.035 0.000 0.246 43 G C 0.672 175.489 174.900 -0.139 0.000 0.984 43 G CA 0.003 45.036 45.100 -0.113 0.000 0.633 43 G HN 0.801 nan 8.290 nan 0.000 0.525 44 G N -0.239 108.446 108.800 -0.192 0.000 2.572 44 G HA2 0.551 4.490 3.960 -0.035 0.000 0.261 44 G HA3 0.551 4.490 3.960 -0.035 0.000 0.261 44 G C -0.241 174.514 174.900 -0.242 0.000 1.197 44 G CA -0.172 44.811 45.100 -0.195 0.000 0.870 44 G HN 0.414 nan 8.290 nan 0.000 0.548 45 K N -0.036 120.263 120.400 -0.168 0.000 2.270 45 K HA 0.440 4.739 4.320 -0.035 0.000 0.255 45 K C -0.485 176.063 176.600 -0.087 0.000 0.936 45 K CA -0.422 55.785 56.287 -0.133 0.000 0.809 45 K CB 2.129 34.589 32.500 -0.066 0.000 1.131 45 K HN 0.543 nan 8.250 nan 0.000 0.427 46 Q N 2.133 121.912 119.800 -0.034 0.000 2.305 46 Q HA 0.193 4.512 4.340 -0.035 0.000 0.271 46 Q C -1.426 174.667 176.000 0.154 0.000 1.046 46 Q CA -0.826 55.020 55.803 0.072 0.000 0.798 46 Q CB 1.580 30.396 28.738 0.130 0.000 1.286 46 Q HN 0.504 nan 8.270 nan 0.000 0.435 47 D N 4.072 124.549 120.400 0.128 0.000 2.390 47 D HA 0.304 4.923 4.640 -0.035 0.000 0.249 47 D C -0.000 176.404 176.300 0.173 0.000 1.144 47 D CA 0.506 54.585 54.000 0.132 0.000 0.880 47 D CB 0.583 41.441 40.800 0.098 0.000 1.182 47 D HN 0.551 nan 8.370 nan 0.000 0.451 48 I N -2.155 118.518 120.570 0.171 0.000 3.174 48 I HA 0.530 4.679 4.170 -0.035 0.000 0.313 48 I C -0.867 175.343 176.117 0.154 0.000 1.155 48 I CA -0.769 60.644 61.300 0.189 0.000 0.977 48 I CB 2.555 40.677 38.000 0.204 0.000 1.248 48 I HN -0.032 nan 8.210 nan 0.000 0.453 49 T N 2.708 117.376 114.554 0.189 0.000 2.786 49 T HA 0.475 4.804 4.350 -0.035 0.000 0.283 49 T C -0.337 174.457 174.700 0.156 0.000 0.992 49 T CA -0.418 61.754 62.100 0.120 0.000 0.954 49 T CB 1.523 70.480 68.868 0.149 0.000 0.934 49 T HN 0.417 nan 8.240 nan 0.000 0.440 50 V N 3.674 123.617 119.914 0.048 0.000 2.470 50 V HA 0.173 4.272 4.120 -0.035 0.000 0.276 50 V C -0.040 176.069 176.094 0.025 0.000 1.040 50 V CA -0.050 62.299 62.300 0.081 0.000 1.008 50 V CB 0.618 32.445 31.823 0.007 0.000 0.990 50 V HN 1.035 nan 8.190 nan 0.000 0.477 51 W N 2.597 123.929 121.300 0.053 0.000 2.714 51 W HA 0.246 4.884 4.660 -0.036 0.000 0.353 51 W C 1.463 177.931 176.519 -0.084 0.000 0.999 51 W CA -0.236 57.141 57.345 0.053 0.000 1.629 51 W CB 0.781 30.363 29.460 0.203 0.000 1.106 51 W HN 0.818 nan 8.180 nan 0.000 0.545 52 C N -2.238 117.041 119.300 -0.035 0.000 3.525 52 C HA 0.640 5.079 4.460 -0.035 0.000 0.289 52 C C 1.405 176.319 174.990 -0.126 0.000 1.496 52 C CA -0.152 58.778 59.018 -0.147 0.000 1.804 52 C CB -1.147 26.366 27.740 -0.378 0.000 2.708 52 C HN 0.067 nan 8.230 nan 0.000 0.642 53 G N 1.294 110.036 108.800 -0.098 0.000 2.664 53 G HA2 0.309 4.248 3.960 -0.035 0.000 0.242 53 G HA3 0.309 4.248 3.960 -0.035 0.000 0.242 53 G C 0.333 175.113 174.900 -0.201 0.000 1.225 53 G CA -0.030 44.995 45.100 -0.125 0.000 0.849 53 G HN 0.399 nan 8.290 nan 0.000 0.581 54 N N -0.926 117.592 118.700 -0.302 0.000 2.184 54 N HA 0.050 4.769 4.740 -0.035 0.000 0.206 54 N C 0.175 175.300 175.510 -0.640 0.000 1.151 54 N CA -0.181 52.469 53.050 -0.667 0.000 0.878 54 N CB 0.688 38.927 38.487 -0.413 0.000 1.014 54 N HN 0.518 nan 8.380 nan 0.000 0.512 55 D N -0.017 120.209 120.400 -0.290 0.000 2.688 55 D HA -0.011 4.608 4.640 -0.035 0.000 0.228 55 D C 0.526 176.814 176.300 -0.019 0.000 1.116 55 D CA -0.232 53.704 54.000 -0.106 0.000 1.023 55 D CB -0.361 40.425 40.800 -0.024 0.000 1.100 55 D HN 0.108 nan 8.370 nan 0.000 0.487 56 Y N 0.519 120.849 120.300 0.049 0.000 2.298 56 Y HA -0.128 4.401 4.550 -0.035 0.000 0.287 56 Y C 1.760 177.677 175.900 0.028 0.000 1.164 56 Y CA 0.996 59.126 58.100 0.050 0.000 1.229 56 Y CB -0.114 38.344 38.460 -0.004 0.000 0.977 56 Y HN 0.357 nan 8.280 nan 0.000 0.538 57 L N -1.869 119.456 121.223 0.170 0.000 2.906 57 L HA 0.350 4.669 4.340 -0.035 0.000 0.255 57 L C 1.484 178.438 176.870 0.139 0.000 1.166 57 L CA 0.400 55.309 54.840 0.114 0.000 0.977 57 L CB 0.237 42.332 42.059 0.060 0.000 1.313 57 L HN 0.242 nan 8.230 nan 0.000 0.549 58 G N 0.287 109.194 108.800 0.178 0.000 2.160 58 G HA2 -0.312 3.627 3.960 -0.035 0.000 0.251 58 G HA3 -0.312 3.627 3.960 -0.035 0.000 0.251 58 G C 0.897 175.924 174.900 0.211 0.000 1.008 58 G CA 0.368 45.624 45.100 0.261 0.000 0.724 58 G HN 0.125 nan 8.290 nan 0.000 0.514 59 M N 0.343 120.048 119.600 0.175 0.000 2.358 59 M HA 0.011 4.470 4.480 -0.035 0.000 0.264 59 M C 2.558 178.941 176.300 0.138 0.000 1.064 59 M CA 1.522 56.906 55.300 0.141 0.000 1.093 59 M CB -1.338 31.332 32.600 0.117 0.000 1.401 59 M HN 0.426 nan 8.290 nan 0.000 0.440 60 G N 0.810 109.738 108.800 0.214 0.000 2.498 60 G HA2 -0.216 3.723 3.960 -0.035 0.000 0.219 60 G HA3 -0.216 3.723 3.960 -0.035 0.000 0.219 60 G C 1.298 176.235 174.900 0.063 0.000 1.119 60 G CA 0.791 46.032 45.100 0.236 0.000 0.766 60 G HN 0.725 nan 8.290 nan 0.000 0.552 61 Q N -1.113 118.585 119.800 -0.169 0.000 2.217 61 Q HA 0.163 4.482 4.340 -0.035 0.000 0.217 61 Q C 0.265 176.125 176.000 -0.233 0.000 0.844 61 Q CA -0.584 54.953 55.803 -0.444 0.000 0.957 61 Q CB -0.048 28.023 28.738 -1.111 0.000 1.127 61 Q HN 0.389 nan 8.270 nan 0.000 0.503 62 H N 2.588 121.541 119.070 -0.194 0.000 3.004 62 H HA 0.064 4.600 4.556 -0.035 0.000 0.316 62 H C -1.749 173.468 175.328 -0.186 0.000 1.014 62 H CA -1.079 54.844 56.048 -0.207 0.000 1.454 62 H CB 1.499 31.119 29.762 -0.236 0.000 1.472 62 H HN 0.070 nan 8.280 nan 0.000 0.571 63 P HA -0.196 nan 4.420 nan 0.000 0.218 63 P C 1.683 178.986 177.300 0.006 0.000 1.148 63 P CA 1.611 64.633 63.100 -0.130 0.000 0.822 63 P CB 0.129 31.703 31.700 -0.211 0.000 0.784 64 V N -3.544 116.457 119.914 0.145 0.000 2.548 64 V HA -0.135 3.964 4.120 -0.035 0.000 0.249 64 V C 2.006 178.116 176.094 0.026 0.000 1.055 64 V CA 1.525 63.863 62.300 0.064 0.000 1.065 64 V CB -1.531 30.288 31.823 -0.005 0.000 0.681 64 V HN -0.064 nan 8.190 nan 0.000 0.462 65 V N 0.688 120.615 119.914 0.023 0.000 2.307 65 V HA -0.186 3.913 4.120 -0.035 0.000 0.245 65 V C 2.657 178.750 176.094 -0.002 0.000 1.045 65 V CA 2.481 64.779 62.300 -0.005 0.000 1.024 65 V CB -0.650 31.172 31.823 -0.002 0.000 0.651 65 V HN 0.497 nan 8.190 nan 0.000 0.449 66 L N 0.207 121.433 121.223 0.005 0.000 2.083 66 L HA -0.129 4.190 4.340 -0.035 0.000 0.209 66 L C 2.743 179.660 176.870 0.079 0.000 1.083 66 L CA 1.458 56.294 54.840 -0.005 0.000 0.752 66 L CB -0.900 41.175 42.059 0.027 0.000 0.899 66 L HN 0.341 nan 8.230 nan 0.000 0.433 67 A N 0.352 123.231 122.820 0.097 0.000 1.883 67 A HA -0.221 4.078 4.320 -0.035 0.000 0.217 67 A C 2.561 180.198 177.584 0.088 0.000 1.186 67 A CA 1.995 54.098 52.037 0.110 0.000 0.624 67 A CB -0.818 18.216 19.000 0.057 0.000 0.822 67 A HN 0.398 nan 8.150 nan 0.000 0.444 68 A N -0.771 122.078 122.820 0.049 0.000 1.933 68 A HA -0.094 4.205 4.320 -0.035 0.000 0.218 68 A C 2.271 179.866 177.584 0.018 0.000 1.175 68 A CA 1.801 53.865 52.037 0.046 0.000 0.628 68 A CB -0.525 18.498 19.000 0.039 0.000 0.814 68 A HN 0.555 nan 8.150 nan 0.000 0.444 69 M N -1.508 118.070 119.600 -0.037 0.000 2.099 69 M HA -0.117 4.342 4.480 -0.035 0.000 0.262 69 M C 2.216 178.444 176.300 -0.120 0.000 1.067 69 M CA 1.375 56.606 55.300 -0.115 0.000 1.124 69 M CB -0.707 31.787 32.600 -0.177 0.000 1.353 69 M HN 0.467 nan 8.290 nan 0.000 0.410 70 H N 0.439 119.494 119.070 -0.025 0.000 2.352 70 H HA -0.125 4.410 4.556 -0.035 0.000 0.299 70 H C 2.086 177.403 175.328 -0.020 0.000 1.097 70 H CA 1.401 57.434 56.048 -0.024 0.000 1.311 70 H CB -0.357 29.393 29.762 -0.020 0.000 1.377 70 H HN 0.427 nan 8.280 nan 0.000 0.504 71 E N 0.430 120.704 120.200 0.124 0.000 2.058 71 E HA -0.136 4.193 4.350 -0.035 0.000 0.194 71 E C 2.386 179.017 176.600 0.052 0.000 0.997 71 E CA 0.966 57.416 56.400 0.082 0.000 0.801 71 E CB -0.100 29.652 29.700 0.088 0.000 0.746 71 E HN 0.418 nan 8.360 nan 0.000 0.450 72 A N 1.163 123.982 122.820 -0.001 0.000 1.898 72 A HA -0.105 4.194 4.320 -0.035 0.000 0.216 72 A C 2.339 179.841 177.584 -0.137 0.000 1.181 72 A CA 0.769 52.727 52.037 -0.130 0.000 0.620 72 A CB -0.634 18.170 19.000 -0.327 0.000 0.819 72 A HN 0.135 nan 8.150 nan 0.000 0.442 73 L N -0.538 120.631 121.223 -0.091 0.000 2.013 73 L HA -0.217 4.102 4.340 -0.035 0.000 0.212 73 L C 2.613 179.469 176.870 -0.024 0.000 1.073 73 L CA 1.476 56.279 54.840 -0.062 0.000 0.753 73 L CB -0.560 41.481 42.059 -0.030 0.000 0.890 73 L HN 0.302 nan 8.230 nan 0.000 0.432 74 E N -0.067 120.137 120.200 0.006 0.000 2.150 74 E HA -0.122 4.207 4.350 -0.035 0.000 0.193 74 E C 2.209 178.821 176.600 0.020 0.000 0.985 74 E CA 1.258 57.669 56.400 0.018 0.000 0.814 74 E CB -0.130 29.589 29.700 0.031 0.000 0.752 74 E HN 0.463 nan 8.360 nan 0.000 0.466 75 A N 0.427 123.264 122.820 0.028 0.000 1.898 75 A HA -0.060 4.238 4.320 -0.035 0.000 0.214 75 A C 2.125 179.736 177.584 0.044 0.000 1.183 75 A CA 1.815 53.887 52.037 0.058 0.000 0.622 75 A CB 0.058 19.136 19.000 0.130 0.000 0.824 75 A HN 0.180 nan 8.150 nan 0.000 0.444 76 V N -5.424 114.491 119.914 0.001 0.000 3.382 76 V HA 0.605 4.704 4.120 -0.035 0.000 0.296 76 V C 0.847 176.923 176.094 -0.030 0.000 1.529 76 V CA 0.428 62.727 62.300 -0.003 0.000 1.048 76 V CB -0.702 31.122 31.823 0.001 0.000 0.878 76 V HN 1.782 nan 8.190 nan 0.000 0.442 77 G N 0.548 109.322 108.800 -0.044 0.000 2.582 77 G HA2 0.231 4.170 3.960 -0.035 0.000 0.222 77 G HA3 0.231 4.170 3.960 -0.035 0.000 0.222 77 G C 0.673 175.537 174.900 -0.060 0.000 1.311 77 G CA -0.123 44.953 45.100 -0.039 0.000 0.915 77 G HN 1.321 nan 8.290 nan 0.000 0.528 78 A N -0.840 121.954 122.820 -0.044 0.000 1.897 78 A HA 0.595 4.894 4.320 -0.035 0.000 0.215 78 A C 1.729 179.282 177.584 -0.052 0.000 1.181 78 A CA 2.532 54.539 52.037 -0.049 0.000 0.620 78 A CB -0.541 18.438 19.000 -0.036 0.000 0.821 78 A HN 2.454 nan 8.150 nan 0.000 0.443 79 G N -2.392 106.386 108.800 -0.036 0.000 3.022 79 G HA2 0.417 4.356 3.960 -0.035 0.000 0.284 79 G HA3 0.417 4.356 3.960 -0.035 0.000 0.284 79 G C 0.689 175.588 174.900 -0.002 0.000 1.375 79 G CA 0.714 45.803 45.100 -0.019 0.000 0.902 79 G HN 0.518 nan 8.290 nan 0.000 0.538 80 S N -2.189 113.528 115.700 0.028 0.000 2.470 80 S HA 0.333 4.782 4.470 -0.035 0.000 0.222 80 S C 1.907 176.516 174.600 0.016 0.000 1.024 80 S CA 1.248 59.477 58.200 0.048 0.000 0.931 80 S CB 0.120 63.374 63.200 0.091 0.000 0.791 80 S HN 2.541 nan 8.310 nan 0.000 0.513 81 G N 0.151 108.954 108.800 0.005 0.000 2.159 81 G HA2 0.106 4.045 3.960 -0.035 0.000 0.256 81 G HA3 0.106 4.045 3.960 -0.035 0.000 0.256 81 G C 0.393 175.285 174.900 -0.014 0.000 0.977 81 G CA -0.039 45.059 45.100 -0.004 0.000 0.652 81 G HN 1.495 nan 8.290 nan 0.000 0.531 82 G N -1.699 107.086 108.800 -0.026 0.000 2.559 82 G HA2 0.803 4.742 3.960 -0.035 0.000 0.291 82 G HA3 0.803 4.742 3.960 -0.035 0.000 0.291 82 G C -0.146 174.703 174.900 -0.086 0.000 1.424 82 G CA 0.719 45.791 45.100 -0.048 0.000 0.786 82 G HN 1.359 nan 8.290 nan 0.000 0.485 83 T N -1.118 113.372 114.554 -0.108 0.000 2.788 83 T HA 0.305 4.634 4.350 -0.035 0.000 0.287 83 T C 1.450 176.019 174.700 -0.218 0.000 1.007 83 T CA -0.412 61.580 62.100 -0.181 0.000 1.005 83 T CB 1.220 69.979 68.868 -0.181 0.000 1.012 83 T HN 0.386 nan 8.240 nan 0.000 0.530 84 R N 0.949 121.256 120.500 -0.321 0.000 2.139 84 R HA -0.122 4.197 4.340 -0.035 0.000 0.243 84 R C 2.142 178.353 176.300 -0.149 0.000 1.145 84 R CA 1.677 57.622 56.100 -0.258 0.000 0.976 84 R CB -1.346 28.807 30.300 -0.246 0.000 0.866 84 R HN 0.795 nan 8.270 nan 0.000 0.449 85 N N 0.766 119.377 118.700 -0.149 0.000 2.207 85 N HA -0.037 4.682 4.740 -0.035 0.000 0.182 85 N C 0.431 175.890 175.510 -0.085 0.000 1.020 85 N CA 0.733 53.722 53.050 -0.102 0.000 0.858 85 N CB 0.237 38.654 38.487 -0.118 0.000 0.991 85 N HN 0.101 nan 8.380 nan 0.000 0.427 86 I N 1.361 121.876 120.570 -0.092 0.000 2.318 86 I HA 0.121 4.270 4.170 -0.035 0.000 0.285 86 I C 0.443 176.525 176.117 -0.057 0.000 1.127 86 I CA -0.115 61.147 61.300 -0.063 0.000 1.243 86 I CB -0.046 37.922 38.000 -0.052 0.000 1.498 86 I HN 0.282 nan 8.210 nan 0.000 0.535 87 S N 2.310 117.980 115.700 -0.051 0.000 2.981 87 S HA -0.220 4.229 4.470 -0.035 0.000 0.274 87 S C 1.314 175.885 174.600 -0.048 0.000 1.297 87 S CA 0.978 59.155 58.200 -0.038 0.000 1.266 87 S CB -2.011 61.176 63.200 -0.022 0.000 1.542 87 S HN 0.789 nan 8.310 nan 0.000 0.674 88 G N 0.634 109.381 108.800 -0.088 0.000 2.920 88 G HA2 0.360 4.298 3.960 -0.035 0.000 0.208 88 G HA3 0.360 4.298 3.960 -0.035 0.000 0.208 88 G C 0.264 175.018 174.900 -0.244 0.000 1.159 88 G CA 0.696 45.719 45.100 -0.129 0.000 0.784 88 G HN 0.692 nan 8.290 nan 0.000 0.535 89 T N 1.732 116.181 114.554 -0.174 0.000 2.723 89 T HA 0.457 4.786 4.350 -0.035 0.000 0.297 89 T C 0.438 175.135 174.700 -0.006 0.000 0.925 89 T CA -0.079 61.919 62.100 -0.169 0.000 1.030 89 T CB 1.043 69.857 68.868 -0.091 0.000 0.905 89 T HN 0.291 nan 8.240 nan 0.000 0.502 90 T N -0.158 114.489 114.554 0.155 0.000 2.930 90 T HA 0.693 5.022 4.350 -0.035 0.000 0.290 90 T C 1.624 176.472 174.700 0.246 0.000 1.052 90 T CA -0.529 61.738 62.100 0.279 0.000 1.017 90 T CB 1.537 70.681 68.868 0.461 0.000 1.137 90 T HN 0.315 nan 8.240 nan 0.000 0.511 91 A N 0.171 123.060 122.820 0.116 0.000 1.948 91 A HA -0.033 4.266 4.320 -0.035 0.000 0.220 91 A C 1.894 179.431 177.584 -0.077 0.000 1.177 91 A CA 1.462 53.475 52.037 -0.041 0.000 0.636 91 A CB -1.499 17.394 19.000 -0.179 0.000 0.815 91 A HN 0.907 nan 8.150 nan 0.000 0.449 92 Y N -0.448 119.869 120.300 0.027 0.000 2.207 92 Y HA -0.268 4.260 4.550 -0.035 0.000 0.287 92 Y C 2.512 178.353 175.900 -0.098 0.000 1.156 92 Y CA 2.028 60.093 58.100 -0.058 0.000 1.182 92 Y CB -0.713 37.674 38.460 -0.122 0.000 0.979 92 Y HN 0.527 nan 8.280 nan 0.000 0.521 93 H N -1.165 117.996 119.070 0.151 0.000 2.363 93 H HA -0.028 4.506 4.556 -0.036 0.000 0.301 93 H C 2.282 177.632 175.328 0.037 0.000 1.074 93 H CA 1.308 57.406 56.048 0.084 0.000 1.354 93 H CB -0.147 29.660 29.762 0.076 0.000 1.397 93 H HN 0.113 nan 8.280 nan 0.000 0.516 94 R N 0.556 121.144 120.500 0.146 0.000 2.083 94 R HA -0.085 4.233 4.340 -0.035 0.000 0.237 94 R C 2.343 178.648 176.300 0.009 0.000 1.137 94 R CA 1.329 57.462 56.100 0.056 0.000 0.951 94 R CB -0.075 30.239 30.300 0.025 0.000 0.851 94 R HN 0.304 nan 8.270 nan 0.000 0.434 95 R N 0.259 120.749 120.500 -0.017 0.000 2.073 95 R HA -0.154 4.165 4.340 -0.035 0.000 0.234 95 R C 2.322 178.593 176.300 -0.048 0.000 1.134 95 R CA 1.197 57.267 56.100 -0.049 0.000 0.952 95 R CB -0.497 29.753 30.300 -0.083 0.000 0.850 95 R HN 0.118 nan 8.270 nan 0.000 0.433 96 L N 1.698 122.902 121.223 -0.032 0.000 2.012 96 L HA -0.178 4.141 4.340 -0.035 0.000 0.210 96 L C 1.756 178.582 176.870 -0.074 0.000 1.073 96 L CA 1.863 56.669 54.840 -0.057 0.000 0.748 96 L CB -0.506 41.532 42.059 -0.036 0.000 0.891 96 L HN 0.117 nan 8.230 nan 0.000 0.431 97 E N -0.647 119.538 120.200 -0.025 0.000 2.085 97 E HA -0.226 4.103 4.350 -0.035 0.000 0.194 97 E C 2.177 178.742 176.600 -0.059 0.000 0.994 97 E CA 1.280 57.661 56.400 -0.032 0.000 0.801 97 E CB -0.310 29.399 29.700 0.015 0.000 0.743 97 E HN 0.663 nan 8.360 nan 0.000 0.453 98 A N 1.045 123.834 122.820 -0.051 0.000 1.902 98 A HA -0.253 4.046 4.320 -0.035 0.000 0.217 98 A C 2.061 179.592 177.584 -0.089 0.000 1.181 98 A CA 1.754 53.756 52.037 -0.058 0.000 0.623 98 A CB -0.457 18.514 19.000 -0.048 0.000 0.818 98 A HN 0.159 nan 8.150 nan 0.000 0.443 99 E N 0.319 120.453 120.200 -0.110 0.000 2.085 99 E HA -0.168 4.161 4.350 -0.035 0.000 0.194 99 E C 1.705 178.184 176.600 -0.203 0.000 0.994 99 E CA 1.655 57.967 56.400 -0.146 0.000 0.801 99 E CB -0.362 29.244 29.700 -0.157 0.000 0.743 99 E HN 0.667 nan 8.360 nan 0.000 0.453 100 I N 0.029 120.453 120.570 -0.243 0.000 2.252 100 I HA -0.221 3.928 4.170 -0.035 0.000 0.245 100 I C 2.397 178.399 176.117 -0.192 0.000 1.102 100 I CA 0.854 61.950 61.300 -0.341 0.000 1.385 100 I CB -0.504 37.181 38.000 -0.525 0.000 1.064 100 I HN 0.175 nan 8.210 nan 0.000 0.414 101 A N 1.276 124.029 122.820 -0.112 0.000 1.892 101 A HA -0.208 4.091 4.320 -0.035 0.000 0.218 101 A C 2.440 179.991 177.584 -0.054 0.000 1.188 101 A CA 2.264 54.276 52.037 -0.041 0.000 0.631 101 A CB -1.553 17.430 19.000 -0.029 0.000 0.822 101 A HN 0.475 nan 8.150 nan 0.000 0.447 102 G N -0.504 108.243 108.800 -0.088 0.000 2.418 102 G HA2 -0.120 3.819 3.960 -0.035 0.000 0.217 102 G HA3 -0.120 3.819 3.960 -0.035 0.000 0.217 102 G C 1.475 176.294 174.900 -0.135 0.000 1.158 102 G CA 1.157 46.202 45.100 -0.092 0.000 0.771 102 G HN 0.507 nan 8.290 nan 0.000 0.545 103 L N 0.283 121.379 121.223 -0.211 0.000 2.013 103 L HA -0.095 4.224 4.340 -0.035 0.000 0.212 103 L C 2.179 178.804 176.870 -0.407 0.000 1.073 103 L CA 1.849 56.494 54.840 -0.324 0.000 0.753 103 L CB -0.570 41.214 42.059 -0.458 0.000 0.890 103 L HN 0.323 nan 8.230 nan 0.000 0.432 104 H N 0.024 118.963 119.070 -0.217 0.000 2.529 104 H HA 0.193 4.728 4.556 -0.035 0.000 0.277 104 H C 0.151 175.379 175.328 -0.167 0.000 1.004 104 H CA 0.401 56.248 56.048 -0.334 0.000 1.167 104 H CB -0.011 29.415 29.762 -0.560 0.000 1.445 104 H HN 0.521 nan 8.280 nan 0.000 0.554 105 Q N 0.873 120.661 119.800 -0.020 0.000 2.451 105 Q HA -0.166 4.153 4.340 -0.035 0.000 0.305 105 Q C -0.450 175.589 176.000 0.065 0.000 1.345 105 Q CA 0.678 56.492 55.803 0.018 0.000 0.854 105 Q CB -0.858 27.898 28.738 0.031 0.000 1.162 105 Q HN 0.307 nan 8.270 nan 0.000 0.440 106 K N -0.051 120.389 120.400 0.066 0.000 2.281 106 K HA 0.300 4.599 4.320 -0.035 0.000 0.242 106 K C 0.709 177.342 176.600 0.054 0.000 0.971 106 K CA -0.665 55.675 56.287 0.088 0.000 0.834 106 K CB 1.055 33.633 32.500 0.131 0.000 1.181 106 K HN 0.102 nan 8.250 nan 0.000 0.435 107 E N 0.532 120.765 120.200 0.054 0.000 2.110 107 E HA -0.116 4.213 4.350 -0.035 0.000 0.193 107 E C 0.256 176.872 176.600 0.026 0.000 0.988 107 E CA 1.037 57.458 56.400 0.035 0.000 0.804 107 E CB 0.220 29.942 29.700 0.037 0.000 0.745 107 E HN 0.556 nan 8.360 nan 0.000 0.458 108 A N -0.197 122.645 122.820 0.036 0.000 2.593 108 A HA 0.790 5.089 4.320 -0.035 0.000 0.290 108 A C -1.560 176.049 177.584 0.041 0.000 1.126 108 A CA -0.192 51.860 52.037 0.025 0.000 0.695 108 A CB 1.857 20.866 19.000 0.015 0.000 1.290 108 A HN 0.095 nan 8.150 nan 0.000 0.414 109 A N -0.410 122.427 122.820 0.028 0.000 2.539 109 A HA 0.793 5.092 4.320 -0.035 0.000 0.296 109 A C -1.980 175.631 177.584 0.046 0.000 1.073 109 A CA -0.417 51.656 52.037 0.059 0.000 0.700 109 A CB 1.567 20.571 19.000 0.006 0.000 1.296 109 A HN 1.798 nan 8.150 nan 0.000 0.405 110 L N 1.569 122.857 121.223 0.108 0.000 2.409 110 L HA 0.648 4.967 4.340 -0.035 0.000 0.272 110 L C -1.114 175.841 176.870 0.142 0.000 0.980 110 L CA -0.414 54.432 54.840 0.010 0.000 0.826 110 L CB 1.867 43.841 42.059 -0.142 0.000 1.268 110 L HN 0.490 nan 8.230 nan 0.000 0.407 111 V N 5.727 125.703 119.914 0.104 0.000 2.439 111 V HA 0.478 4.577 4.120 -0.035 0.000 0.282 111 V C -0.249 175.921 176.094 0.126 0.000 1.039 111 V CA -0.068 62.367 62.300 0.225 0.000 0.913 111 V CB 1.151 33.106 31.823 0.220 0.000 0.983 111 V HN 0.567 nan 8.190 nan 0.000 0.460 112 F N 1.646 121.749 119.950 0.255 0.000 2.613 112 F HA 0.348 4.854 4.527 -0.035 0.000 0.342 112 F C 1.516 177.396 175.800 0.132 0.000 1.066 112 F CA -0.437 57.695 58.000 0.220 0.000 1.002 112 F CB 1.776 40.891 39.000 0.191 0.000 1.319 112 F HN 0.465 nan 8.300 nan 0.000 0.495 113 S N -1.075 114.813 115.700 0.313 0.000 2.561 113 S HA 0.165 4.614 4.470 -0.035 0.000 0.225 113 S C 0.173 174.770 174.600 -0.004 0.000 0.977 113 S CA 0.441 58.757 58.200 0.193 0.000 0.926 113 S CB -0.726 62.609 63.200 0.225 0.000 0.769 113 S HN 0.664 nan 8.310 nan 0.000 0.533 114 S N -1.299 114.423 115.700 0.037 0.000 2.578 114 S HA 0.723 5.172 4.470 -0.035 0.000 0.272 114 S C 0.487 175.077 174.600 -0.016 0.000 1.145 114 S CA -0.454 57.673 58.200 -0.123 0.000 0.835 114 S CB 0.819 63.958 63.200 -0.102 0.000 1.104 114 S HN 0.355 nan 8.310 nan 0.000 0.458 115 A N 0.918 123.689 122.820 -0.081 0.000 1.933 115 A HA 0.029 4.328 4.320 -0.035 0.000 0.218 115 A C 1.739 179.269 177.584 -0.090 0.000 1.175 115 A CA 1.856 53.819 52.037 -0.123 0.000 0.628 115 A CB -1.400 17.494 19.000 -0.177 0.000 0.814 115 A HN 1.137 nan 8.150 nan 0.000 0.444 116 Y N 1.296 121.528 120.300 -0.115 0.000 2.053 116 Y HA -0.340 4.190 4.550 -0.033 0.000 0.277 116 Y C 2.186 178.037 175.900 -0.082 0.000 1.159 116 Y CA 2.453 60.524 58.100 -0.049 0.000 1.125 116 Y CB -0.716 37.751 38.460 0.011 0.000 0.969 116 Y HN 0.490 nan 8.280 nan 0.000 0.492 117 N N -0.206 118.616 118.700 0.203 0.000 2.104 117 N HA -0.247 4.472 4.740 -0.035 0.000 0.190 117 N C 2.000 177.309 175.510 -0.334 0.000 1.024 117 N CA 1.005 54.106 53.050 0.085 0.000 0.853 117 N CB -0.420 38.203 38.487 0.227 0.000 1.008 117 N HN 0.496 nan 8.380 nan 0.000 0.424 118 A N 1.641 124.096 122.820 -0.609 0.000 1.892 118 A HA -0.216 4.083 4.320 -0.035 0.000 0.218 118 A C 2.000 179.201 177.584 -0.639 0.000 1.188 118 A CA 1.603 52.892 52.037 -1.247 0.000 0.631 118 A CB -0.558 18.030 19.000 -0.686 0.000 0.822 118 A HN 0.243 nan 8.150 nan 0.000 0.447 119 N N -0.036 118.456 118.700 -0.346 0.000 2.084 119 N HA -0.139 4.580 4.740 -0.035 0.000 0.190 119 N C 1.563 176.915 175.510 -0.262 0.000 1.030 119 N CA 1.532 54.453 53.050 -0.216 0.000 0.849 119 N CB -0.478 37.882 38.487 -0.212 0.000 1.012 119 N HN 0.548 nan 8.380 nan 0.000 0.423 120 D N 0.619 120.834 120.400 -0.308 0.000 2.097 120 D HA -0.018 4.600 4.640 -0.035 0.000 0.195 120 D C 1.695 177.922 176.300 -0.122 0.000 0.989 120 D CA 1.256 55.117 54.000 -0.230 0.000 0.827 120 D CB -0.124 40.547 40.800 -0.213 0.000 0.966 120 D HN 0.190 nan 8.370 nan 0.000 0.456 121 A N -0.334 122.417 122.820 -0.115 0.000 1.902 121 A HA -0.129 4.170 4.320 -0.035 0.000 0.217 121 A C 2.402 179.997 177.584 0.017 0.000 1.181 121 A CA 2.391 54.436 52.037 0.014 0.000 0.623 121 A CB -0.936 18.164 19.000 0.167 0.000 0.818 121 A HN 0.343 nan 8.150 nan 0.000 0.443 122 T N 0.568 115.083 114.554 -0.065 0.000 2.701 122 T HA -0.056 4.273 4.350 -0.035 0.000 0.263 122 T C 1.868 176.578 174.700 0.018 0.000 1.040 122 T CA 1.430 63.559 62.100 0.048 0.000 1.147 122 T CB -0.472 68.475 68.868 0.132 0.000 0.865 122 T HN 0.328 nan 8.240 nan 0.000 0.426 123 L N 1.708 122.871 121.223 -0.099 0.000 2.043 123 L HA -0.175 4.144 4.340 -0.035 0.000 0.212 123 L C 2.970 179.794 176.870 -0.077 0.000 1.075 123 L CA 1.656 56.392 54.840 -0.174 0.000 0.752 123 L CB -0.854 41.015 42.059 -0.317 0.000 0.891 123 L HN 0.394 nan 8.230 nan 0.000 0.432 124 S N -1.907 113.761 115.700 -0.053 0.000 2.368 124 S HA -0.161 4.288 4.470 -0.035 0.000 0.224 124 S C 1.950 176.554 174.600 0.007 0.000 1.029 124 S CA 1.506 59.695 58.200 -0.019 0.000 0.988 124 S CB -0.847 62.351 63.200 -0.003 0.000 0.838 124 S HN 0.336 nan 8.310 nan 0.000 0.462 125 T N 3.131 117.703 114.554 0.030 0.000 2.833 125 T HA 0.125 4.454 4.350 -0.035 0.000 0.269 125 T C 1.669 176.349 174.700 -0.034 0.000 1.054 125 T CA 1.189 63.309 62.100 0.033 0.000 1.135 125 T CB -0.589 68.336 68.868 0.094 0.000 0.869 125 T HN 0.293 nan 8.240 nan 0.000 0.466 126 L N 0.468 121.687 121.223 -0.006 0.000 2.129 126 L HA -0.152 4.167 4.340 -0.035 0.000 0.212 126 L C 2.831 179.709 176.870 0.014 0.000 1.087 126 L CA 1.417 56.259 54.840 0.004 0.000 0.757 126 L CB -0.495 41.657 42.059 0.156 0.000 0.896 126 L HN 0.213 nan 8.230 nan 0.000 0.434 127 R N -0.821 119.688 120.500 0.016 0.000 2.096 127 R HA -0.113 4.206 4.340 -0.035 0.000 0.235 127 R C 2.232 178.518 176.300 -0.023 0.000 1.127 127 R CA 1.038 57.151 56.100 0.021 0.000 0.968 127 R CB -0.359 29.945 30.300 0.007 0.000 0.861 127 R HN 0.192 nan 8.270 nan 0.000 0.440 128 V N 1.352 121.224 119.914 -0.070 0.000 2.358 128 V HA -0.185 3.914 4.120 -0.035 0.000 0.246 128 V C 2.141 178.086 176.094 -0.249 0.000 1.047 128 V CA 1.548 63.774 62.300 -0.123 0.000 1.035 128 V CB -0.279 31.482 31.823 -0.103 0.000 0.658 128 V HN 0.275 nan 8.190 nan 0.000 0.452 129 L N -1.593 119.398 121.223 -0.387 0.000 2.217 129 L HA 0.029 4.347 4.340 -0.035 0.000 0.211 129 L C 0.514 177.023 176.870 -0.603 0.000 1.107 129 L CA 0.992 55.442 54.840 -0.650 0.000 0.783 129 L CB -0.173 41.319 42.059 -0.946 0.000 0.919 129 L HN 0.271 nan 8.230 nan 0.000 0.442 130 F N -0.148 119.771 119.950 -0.052 0.000 2.449 130 F HA 0.393 4.906 4.527 -0.023 0.000 0.344 130 F C -2.252 173.533 175.800 -0.026 0.000 1.180 130 F CA -3.450 54.532 58.000 -0.029 0.000 1.209 130 F CB -0.267 38.727 39.000 -0.009 0.000 1.440 130 F HN -0.313 nan 8.300 nan 0.000 0.526 131 P HA 0.078 nan 4.420 nan 0.000 0.257 131 P C 0.971 178.311 177.300 0.067 0.000 1.162 131 P CA 1.446 64.579 63.100 0.055 0.000 0.762 131 P CB 0.423 32.143 31.700 0.033 0.000 0.753 132 G N 2.101 110.929 108.800 0.046 0.000 2.157 132 G HA2 -0.271 3.668 3.960 -0.035 0.000 0.248 132 G HA3 -0.271 3.668 3.960 -0.035 0.000 0.248 132 G C -0.009 174.911 174.900 0.034 0.000 0.979 132 G CA -0.345 44.774 45.100 0.032 0.000 0.650 132 G HN 0.606 nan 8.290 nan 0.000 0.529 133 L N 1.298 122.557 121.223 0.061 0.000 2.578 133 L HA 0.440 4.759 4.340 -0.035 0.000 0.279 133 L C 0.637 177.504 176.870 -0.004 0.000 1.227 133 L CA 0.448 55.322 54.840 0.056 0.000 0.900 133 L CB 0.260 42.389 42.059 0.115 0.000 1.144 133 L HN 0.219 nan 8.230 nan 0.000 0.496 134 I N 6.679 127.232 120.570 -0.029 0.000 2.336 134 I HA 0.318 4.467 4.170 -0.035 0.000 0.292 134 I C -0.243 175.755 176.117 -0.198 0.000 0.991 134 I CA -0.329 60.875 61.300 -0.161 0.000 1.227 134 I CB 1.028 38.904 38.000 -0.206 0.000 1.366 134 I HN 0.479 nan 8.210 nan 0.000 0.466 135 I N 6.666 127.086 120.570 -0.250 0.000 2.354 135 I HA 0.269 4.418 4.170 -0.035 0.000 0.292 135 I C -0.997 174.984 176.117 -0.228 0.000 0.989 135 I CA -0.647 60.573 61.300 -0.133 0.000 1.188 135 I CB 0.926 38.883 38.000 -0.072 0.000 1.342 135 I HN 0.378 nan 8.210 nan 0.000 0.457 136 Y N 4.390 124.727 120.300 0.062 0.000 2.335 136 Y HA 0.432 4.982 4.550 -0.001 0.000 0.339 136 Y C 0.482 176.571 175.900 0.314 0.000 0.987 136 Y CA -0.517 57.674 58.100 0.151 0.000 1.140 136 Y CB 1.673 40.164 38.460 0.052 0.000 1.173 136 Y HN 0.422 nan 8.280 nan 0.000 0.486 137 S N 2.835 118.759 115.700 0.373 0.000 2.532 137 S HA 0.204 4.653 4.470 -0.035 0.000 0.299 137 S C -1.028 173.386 174.600 -0.311 0.000 1.105 137 S CA -0.921 57.374 58.200 0.159 0.000 1.018 137 S CB 0.708 63.924 63.200 0.027 0.000 1.021 137 S HN 0.760 nan 8.310 nan 0.000 0.483 138 D N 2.860 122.937 120.400 -0.538 0.000 2.455 138 D HA 0.024 4.643 4.640 -0.035 0.000 0.241 138 D C 1.513 177.573 176.300 -0.401 0.000 1.138 138 D CA 0.383 53.788 54.000 -0.990 0.000 0.877 138 D CB 1.338 41.961 40.800 -0.294 0.000 1.187 138 D HN 0.661 nan 8.370 nan 0.000 0.451 139 S N 3.551 119.028 115.700 -0.372 0.000 2.419 139 S HA -0.172 4.277 4.470 -0.035 0.000 0.235 139 S C 1.779 176.314 174.600 -0.108 0.000 1.019 139 S CA 0.717 58.819 58.200 -0.163 0.000 0.982 139 S CB -0.159 62.985 63.200 -0.093 0.000 0.789 139 S HN 0.625 nan 8.310 nan 0.000 0.490 140 L N 1.341 122.495 121.223 -0.115 0.000 2.685 140 L HA 0.280 4.599 4.340 -0.035 0.000 0.233 140 L C 0.191 177.143 176.870 0.136 0.000 1.173 140 L CA -0.515 54.267 54.840 -0.095 0.000 0.961 140 L CB -0.568 41.255 42.059 -0.394 0.000 1.217 140 L HN 0.176 nan 8.230 nan 0.000 0.478 141 N N 0.715 119.514 118.700 0.164 0.000 2.353 141 N HA -0.115 4.604 4.740 -0.035 0.000 0.248 141 N C 0.326 175.911 175.510 0.124 0.000 1.240 141 N CA 0.460 53.629 53.050 0.198 0.000 0.862 141 N CB 0.274 38.822 38.487 0.101 0.000 1.086 141 N HN 0.187 nan 8.380 nan 0.000 0.453 142 H N 1.152 120.242 119.070 0.033 0.000 2.998 142 H HA -0.064 4.471 4.556 -0.036 0.000 0.353 142 H C 1.010 176.315 175.328 -0.038 0.000 1.099 142 H CA 0.537 56.586 56.048 0.001 0.000 1.393 142 H CB 0.780 30.539 29.762 -0.006 0.000 1.343 142 H HN 0.654 nan 8.280 nan 0.000 0.609 143 A N 3.435 125.904 122.820 -0.586 0.000 1.927 143 A HA -0.280 4.019 4.320 -0.035 0.000 0.220 143 A C 2.539 179.999 177.584 -0.208 0.000 1.185 143 A CA 2.500 54.347 52.037 -0.318 0.000 0.639 143 A CB -1.018 17.819 19.000 -0.273 0.000 0.820 143 A HN 0.832 nan 8.150 nan 0.000 0.451 144 S N -0.687 114.917 115.700 -0.160 0.000 2.399 144 S HA -0.154 4.295 4.470 -0.035 0.000 0.231 144 S C 1.966 176.365 174.600 -0.335 0.000 1.022 144 S CA 1.709 59.574 58.200 -0.559 0.000 0.983 144 S CB -0.535 62.270 63.200 -0.658 0.000 0.803 144 S HN 0.543 nan 8.310 nan 0.000 0.480 145 M N 0.788 120.301 119.600 -0.145 0.000 2.156 145 M HA 0.117 4.576 4.480 -0.035 0.000 0.264 145 M C 2.191 178.400 176.300 -0.151 0.000 1.067 145 M CA 1.287 56.493 55.300 -0.156 0.000 1.131 145 M CB -0.524 32.027 32.600 -0.082 0.000 1.368 145 M HN 0.295 nan 8.290 nan 0.000 0.416 146 I N -0.037 120.463 120.570 -0.117 0.000 2.179 146 I HA -0.278 3.871 4.170 -0.035 0.000 0.242 146 I C 2.451 178.508 176.117 -0.100 0.000 1.088 146 I CA 1.127 62.369 61.300 -0.096 0.000 1.357 146 I CB -0.541 37.411 38.000 -0.081 0.000 1.051 146 I HN 0.271 nan 8.210 nan 0.000 0.409 147 E N 0.976 121.104 120.200 -0.120 0.000 2.070 147 E HA -0.206 4.123 4.350 -0.035 0.000 0.197 147 E C 2.258 178.796 176.600 -0.104 0.000 1.004 147 E CA 1.664 58.006 56.400 -0.097 0.000 0.805 147 E CB -0.640 29.000 29.700 -0.102 0.000 0.744 147 E HN 0.590 nan 8.360 nan 0.000 0.451 148 G N 0.987 109.692 108.800 -0.157 0.000 2.418 148 G HA2 -0.210 3.729 3.960 -0.035 0.000 0.217 148 G HA3 -0.210 3.729 3.960 -0.035 0.000 0.217 148 G C 1.768 176.601 174.900 -0.113 0.000 1.158 148 G CA 0.610 45.626 45.100 -0.140 0.000 0.771 148 G HN 0.203 nan 8.290 nan 0.000 0.545 149 I N 1.069 121.565 120.570 -0.124 0.000 2.394 149 I HA -0.133 4.016 4.170 -0.035 0.000 0.251 149 I C 2.760 178.835 176.117 -0.070 0.000 1.136 149 I CA 1.680 62.919 61.300 -0.103 0.000 1.425 149 I CB 0.040 37.977 38.000 -0.105 0.000 1.079 149 I HN 0.320 nan 8.210 nan 0.000 0.425 150 K N -0.199 120.165 120.400 -0.059 0.000 2.334 150 K HA 0.085 4.384 4.320 -0.035 0.000 0.195 150 K C 2.121 178.706 176.600 -0.027 0.000 1.045 150 K CA -0.269 55.994 56.287 -0.040 0.000 1.004 150 K CB -0.170 32.310 32.500 -0.033 0.000 0.837 150 K HN -0.003 nan 8.250 nan 0.000 0.510 151 R N 1.461 121.946 120.500 -0.026 0.000 2.206 151 R HA -0.106 4.213 4.340 -0.035 0.000 0.240 151 R C 0.085 176.384 176.300 -0.003 0.000 1.117 151 R CA 1.864 57.959 56.100 -0.009 0.000 0.915 151 R CB -0.581 29.715 30.300 -0.008 0.000 0.888 151 R HN 0.345 nan 8.270 nan 0.000 0.432 152 N N -0.098 118.599 118.700 -0.006 0.000 2.498 152 N HA 0.205 4.924 4.740 -0.035 0.000 0.287 152 N C -0.704 174.801 175.510 -0.008 0.000 1.097 152 N CA 0.128 53.178 53.050 -0.001 0.000 0.973 152 N CB 1.422 39.911 38.487 0.004 0.000 1.153 152 N HN 0.264 nan 8.380 nan 0.000 0.472 153 A N 0.611 123.428 122.820 -0.005 0.000 2.555 153 A HA 0.516 4.815 4.320 -0.035 0.000 0.233 153 A C 0.848 178.423 177.584 -0.014 0.000 1.060 153 A CA 0.727 52.758 52.037 -0.009 0.000 0.759 153 A CB -0.351 18.646 19.000 -0.005 0.000 0.995 153 A HN 0.824 nan 8.150 nan 0.000 0.506 154 G N 1.243 110.030 108.800 -0.022 0.000 2.352 154 G HA2 0.421 4.360 3.960 -0.035 0.000 0.305 154 G HA3 0.421 4.360 3.960 -0.035 0.000 0.305 154 G C -3.460 171.412 174.900 -0.047 0.000 1.537 154 G CA -0.735 44.349 45.100 -0.028 0.000 0.959 154 G HN 0.678 nan 8.290 nan 0.000 0.668 155 P HA 0.339 nan 4.420 nan 0.000 0.268 155 P C -0.421 176.797 177.300 -0.138 0.000 1.204 155 P CA 0.073 63.117 63.100 -0.093 0.000 0.768 155 P CB 0.673 32.311 31.700 -0.103 0.000 0.842 156 K N 2.014 122.328 120.400 -0.144 0.000 2.435 156 K HA 0.700 4.999 4.320 -0.035 0.000 0.251 156 K C -0.767 175.721 176.600 -0.186 0.000 0.954 156 K CA -1.160 55.026 56.287 -0.169 0.000 0.820 156 K CB 2.110 34.551 32.500 -0.100 0.000 1.292 156 K HN 0.145 nan 8.250 nan 0.000 0.436 157 R N 2.804 123.174 120.500 -0.217 0.000 2.514 157 R HA 0.414 4.733 4.340 -0.035 0.000 0.296 157 R C -0.792 175.525 176.300 0.029 0.000 1.012 157 R CA -0.640 55.390 56.100 -0.118 0.000 0.897 157 R CB 1.205 31.376 30.300 -0.214 0.000 1.184 157 R HN 0.714 nan 8.270 nan 0.000 0.440 158 I N 4.644 125.241 120.570 0.045 0.000 2.304 158 I HA 0.276 4.425 4.170 -0.035 0.000 0.291 158 I C 0.153 176.344 176.117 0.123 0.000 1.018 158 I CA -0.786 60.543 61.300 0.048 0.000 1.260 158 I CB 0.407 38.413 38.000 0.010 0.000 1.390 158 I HN 0.383 nan 8.210 nan 0.000 0.475 159 F N 4.374 124.342 119.950 0.030 0.000 2.399 159 F HA 0.625 5.147 4.527 -0.007 0.000 0.334 159 F C 0.498 176.423 175.800 0.209 0.000 1.097 159 F CA -1.288 56.736 58.000 0.039 0.000 1.076 159 F CB 0.382 39.310 39.000 -0.121 0.000 1.162 159 F HN 0.298 nan 8.300 nan 0.000 0.495 160 R N 1.624 122.426 120.500 0.504 0.000 2.583 160 R HA -0.072 4.247 4.340 -0.035 0.000 0.274 160 R C -0.198 176.161 176.300 0.098 0.000 0.998 160 R CA -0.004 56.206 56.100 0.184 0.000 1.081 160 R CB -0.238 30.126 30.300 0.107 0.000 0.940 160 R HN 0.804 nan 8.270 nan 0.000 0.413 161 H N 3.892 122.893 119.070 -0.115 0.000 3.195 161 H HA -0.169 4.368 4.556 -0.031 0.000 0.302 161 H C 0.334 175.608 175.328 -0.090 0.000 0.950 161 H CA 1.219 57.145 56.048 -0.205 0.000 1.398 161 H CB 0.148 29.757 29.762 -0.254 0.000 1.377 161 H HN 0.614 nan 8.280 nan 0.000 0.572 162 N N 2.015 120.370 118.700 -0.576 0.000 2.690 162 N HA -0.265 4.454 4.740 -0.035 0.000 0.249 162 N C -0.805 174.662 175.510 -0.072 0.000 1.125 162 N CA 1.471 54.306 53.050 -0.359 0.000 0.794 162 N CB -0.916 37.209 38.487 -0.604 0.000 1.152 162 N HN 0.738 nan 8.380 nan 0.000 0.571 163 D N 0.894 121.350 120.400 0.094 0.000 2.494 163 D HA 0.258 4.877 4.640 -0.035 0.000 0.217 163 D C 1.233 177.585 176.300 0.087 0.000 1.153 163 D CA -0.238 53.824 54.000 0.103 0.000 0.954 163 D CB 0.491 41.393 40.800 0.169 0.000 1.034 163 D HN -0.084 nan 8.370 nan 0.000 0.518 164 V N 3.441 123.331 119.914 -0.040 0.000 2.490 164 V HA -0.229 3.870 4.120 -0.035 0.000 0.250 164 V C 2.526 178.544 176.094 -0.126 0.000 1.061 164 V CA 1.840 64.045 62.300 -0.158 0.000 1.064 164 V CB -0.513 31.206 31.823 -0.174 0.000 0.670 164 V HN 0.592 nan 8.190 nan 0.000 0.461 165 A N -0.776 122.018 122.820 -0.044 0.000 1.908 165 A HA -0.302 3.997 4.320 -0.035 0.000 0.218 165 A C 2.234 179.831 177.584 0.021 0.000 1.181 165 A CA 2.134 54.159 52.037 -0.019 0.000 0.627 165 A CB -0.905 18.099 19.000 0.006 0.000 0.818 165 A HN 0.720 nan 8.150 nan 0.000 0.445 166 H N -1.114 117.927 119.070 -0.048 0.000 2.357 166 H HA -0.104 4.433 4.556 -0.032 0.000 0.301 166 H C 2.071 177.356 175.328 -0.071 0.000 1.082 166 H CA 1.425 57.465 56.048 -0.015 0.000 1.342 166 H CB 0.001 29.802 29.762 0.064 0.000 1.389 166 H HN 0.373 nan 8.280 nan 0.000 0.511 167 L N 1.703 122.771 121.223 -0.259 0.000 1.989 167 L HA -0.204 4.115 4.340 -0.035 0.000 0.211 167 L C 2.723 179.292 176.870 -0.503 0.000 1.071 167 L CA 2.122 56.617 54.840 -0.574 0.000 0.749 167 L CB -0.804 40.661 42.059 -0.989 0.000 0.890 167 L HN 0.185 nan 8.230 nan 0.000 0.431 168 R N -0.470 119.796 120.500 -0.389 0.000 2.096 168 R HA -0.215 4.104 4.340 -0.035 0.000 0.235 168 R C 2.346 178.454 176.300 -0.319 0.000 1.127 168 R CA 1.762 57.629 56.100 -0.389 0.000 0.968 168 R CB -0.467 29.718 30.300 -0.191 0.000 0.861 168 R HN 0.667 nan 8.270 nan 0.000 0.440 169 E N 0.442 120.537 120.200 -0.175 0.000 2.077 169 E HA -0.211 4.118 4.350 -0.035 0.000 0.193 169 E C 1.970 178.502 176.600 -0.113 0.000 0.989 169 E CA 1.408 57.758 56.400 -0.084 0.000 0.800 169 E CB -0.071 29.646 29.700 0.029 0.000 0.746 169 E HN 0.456 nan 8.360 nan 0.000 0.452 170 L N 0.618 121.739 121.223 -0.169 0.000 2.027 170 L HA -0.152 4.167 4.340 -0.035 0.000 0.206 170 L C 2.729 179.555 176.870 -0.073 0.000 1.074 170 L CA 0.942 55.724 54.840 -0.097 0.000 0.745 170 L CB -0.269 41.735 42.059 -0.092 0.000 0.898 170 L HN 0.271 nan 8.230 nan 0.000 0.433 171 I N -0.461 119.910 120.570 -0.333 0.000 2.439 171 I HA -0.213 3.936 4.170 -0.035 0.000 0.251 171 I C 2.498 178.344 176.117 -0.452 0.000 1.139 171 I CA 0.980 61.961 61.300 -0.531 0.000 1.438 171 I CB 0.052 37.356 38.000 -1.158 0.000 1.085 171 I HN 0.181 nan 8.210 nan 0.000 0.427 172 A N 0.247 122.809 122.820 -0.431 0.000 2.066 172 A HA 0.043 4.342 4.320 -0.035 0.000 0.218 172 A C 2.291 179.878 177.584 0.005 0.000 1.157 172 A CA 1.236 53.214 52.037 -0.097 0.000 0.670 172 A CB -0.579 18.444 19.000 0.039 0.000 0.804 172 A HN 0.497 nan 8.150 nan 0.000 0.453 173 A N -0.562 122.244 122.820 -0.023 0.000 2.123 173 A HA 0.127 4.426 4.320 -0.035 0.000 0.214 173 A C 0.530 178.132 177.584 0.029 0.000 1.152 173 A CA 0.286 52.331 52.037 0.014 0.000 0.728 173 A CB -0.086 18.921 19.000 0.012 0.000 0.814 173 A HN 0.401 nan 8.150 nan 0.000 0.464 174 D N 0.659 121.083 120.400 0.040 0.000 2.329 174 D HA 0.201 4.820 4.640 -0.035 0.000 0.246 174 D C -0.445 175.891 176.300 0.060 0.000 1.111 174 D CA -0.245 53.791 54.000 0.059 0.000 0.941 174 D CB 0.530 41.395 40.800 0.109 0.000 1.169 174 D HN 0.170 nan 8.370 nan 0.000 0.441 175 D N 0.856 121.286 120.400 0.049 0.000 2.502 175 D HA -0.024 4.595 4.640 -0.035 0.000 0.249 175 D C -1.769 174.566 176.300 0.059 0.000 1.188 175 D CA -0.986 53.041 54.000 0.045 0.000 0.890 175 D CB 0.865 41.684 40.800 0.032 0.000 1.140 175 D HN -0.031 nan 8.370 nan 0.000 0.505 176 P HA 0.049 nan 4.420 nan 0.000 0.239 176 P C 0.334 177.663 177.300 0.047 0.000 1.184 176 P CA 0.516 63.657 63.100 0.070 0.000 0.760 176 P CB 0.322 32.058 31.700 0.060 0.000 0.884 177 A N -0.827 122.015 122.820 0.036 0.000 2.220 177 A HA 0.497 4.796 4.320 -0.035 0.000 0.211 177 A C 1.238 178.837 177.584 0.025 0.000 1.176 177 A CA 0.128 52.180 52.037 0.025 0.000 0.834 177 A CB -0.506 18.506 19.000 0.020 0.000 0.868 177 A HN 0.213 nan 8.150 nan 0.000 0.488 178 A N 1.270 124.111 122.820 0.035 0.000 2.388 178 A HA 0.569 4.868 4.320 -0.035 0.000 0.257 178 A C -2.585 175.015 177.584 0.027 0.000 1.095 178 A CA -1.337 50.720 52.037 0.033 0.000 0.791 178 A CB -0.293 18.729 19.000 0.037 0.000 1.029 178 A HN 0.184 nan 8.150 nan 0.000 0.489 179 P HA 0.242 nan 4.420 nan 0.000 0.268 179 P C -0.751 176.551 177.300 0.003 0.000 1.204 179 P CA 0.298 63.374 63.100 -0.040 0.000 0.768 179 P CB 0.414 32.083 31.700 -0.052 0.000 0.842 180 K N 2.288 122.690 120.400 0.003 0.000 2.371 180 K HA 0.705 5.004 4.320 -0.035 0.000 0.251 180 K C -1.018 175.629 176.600 0.078 0.000 0.934 180 K CA -0.881 55.478 56.287 0.120 0.000 0.798 180 K CB 2.234 34.846 32.500 0.187 0.000 1.204 180 K HN 0.351 nan 8.250 nan 0.000 0.427 181 L N 3.411 124.732 121.223 0.164 0.000 2.431 181 L HA 0.588 4.907 4.340 -0.035 0.000 0.266 181 L C -1.684 175.335 176.870 0.248 0.000 0.978 181 L CA -0.741 54.186 54.840 0.143 0.000 0.822 181 L CB 1.404 43.527 42.059 0.107 0.000 1.310 181 L HN 0.625 nan 8.230 nan 0.000 0.409 182 I N 4.568 125.269 120.570 0.218 0.000 2.354 182 I HA 0.663 4.812 4.170 -0.035 0.000 0.292 182 I C -0.099 176.261 176.117 0.405 0.000 0.989 182 I CA -0.337 61.137 61.300 0.290 0.000 1.188 182 I CB 1.906 39.983 38.000 0.128 0.000 1.342 182 I HN 0.710 nan 8.210 nan 0.000 0.457 183 A N 7.321 130.398 122.820 0.428 0.000 2.330 183 A HA 0.908 5.207 4.320 -0.035 0.000 0.313 183 A C -0.896 176.976 177.584 0.480 0.000 1.124 183 A CA -0.338 51.896 52.037 0.328 0.000 0.774 183 A CB 0.641 19.659 19.000 0.031 0.000 1.198 183 A HN 0.647 nan 8.150 nan 0.000 0.465 184 F N -0.360 119.721 119.950 0.218 0.000 2.831 184 F HA 0.775 5.288 4.527 -0.024 0.000 0.318 184 F C -0.742 175.109 175.800 0.084 0.000 1.174 184 F CA -1.075 57.068 58.000 0.238 0.000 0.918 184 F CB 0.839 40.049 39.000 0.351 0.000 1.364 184 F HN 0.468 nan 8.300 nan 0.000 0.475 185 E N 0.121 120.314 120.200 -0.011 0.000 2.221 185 E HA 0.413 4.742 4.350 -0.035 0.000 0.268 185 E C -0.129 176.330 176.600 -0.236 0.000 0.933 185 E CA -0.333 55.787 56.400 -0.468 0.000 0.809 185 E CB 2.119 31.163 29.700 -1.093 0.000 1.190 185 E HN 0.751 nan 8.360 nan 0.000 0.406 186 S N 0.693 116.298 115.700 -0.158 0.000 2.388 186 S HA 0.025 4.474 4.470 -0.035 0.000 0.223 186 S C 0.762 175.347 174.600 -0.026 0.000 1.034 186 S CA 0.091 58.321 58.200 0.051 0.000 0.963 186 S CB 0.255 63.513 63.200 0.095 0.000 0.827 186 S HN 0.218 nan 8.310 nan 0.000 0.481 187 V N 2.014 121.820 119.914 -0.181 0.000 2.444 187 V HA 0.438 4.537 4.120 -0.035 0.000 0.294 187 V C -1.507 174.421 176.094 -0.276 0.000 1.022 187 V CA -0.968 61.171 62.300 -0.270 0.000 0.850 187 V CB 1.017 32.683 31.823 -0.261 0.000 0.992 187 V HN 0.384 nan 8.190 nan 0.000 0.426 188 Y N 2.911 123.145 120.300 -0.111 0.000 2.365 188 Y HA 0.162 4.689 4.550 -0.039 0.000 0.340 188 Y C 1.920 177.695 175.900 -0.208 0.000 1.016 188 Y CA 0.233 58.281 58.100 -0.087 0.000 1.196 188 Y CB 1.473 39.915 38.460 -0.030 0.000 1.167 188 Y HN 0.830 nan 8.280 nan 0.000 0.509 189 S N 2.086 117.645 115.700 -0.234 0.000 2.374 189 S HA -0.244 4.205 4.470 -0.035 0.000 0.227 189 S C 1.608 176.063 174.600 -0.240 0.000 1.037 189 S CA 1.478 59.364 58.200 -0.523 0.000 1.024 189 S CB -0.117 62.689 63.200 -0.657 0.000 0.861 189 S HN 0.673 nan 8.310 nan 0.000 0.456 190 M N 1.105 120.642 119.600 -0.104 0.000 2.447 190 M HA 0.186 4.645 4.480 -0.035 0.000 0.266 190 M C 1.106 177.386 176.300 -0.034 0.000 1.120 190 M CA 0.878 56.141 55.300 -0.062 0.000 1.166 190 M CB -1.092 31.483 32.600 -0.042 0.000 1.349 190 M HN 0.204 nan 8.290 nan 0.000 0.463 191 D N 0.247 120.639 120.400 -0.013 0.000 2.249 191 D HA 0.125 4.744 4.640 -0.035 0.000 0.205 191 D C 1.427 177.789 176.300 0.103 0.000 0.962 191 D CA 1.234 55.269 54.000 0.058 0.000 0.860 191 D CB 0.094 40.923 40.800 0.049 0.000 0.955 191 D HN 0.503 nan 8.370 nan 0.000 0.505 192 G N 1.743 110.543 108.800 0.000 0.000 2.143 192 G HA2 -0.247 3.692 3.960 -0.035 0.000 0.248 192 G HA3 -0.247 3.692 3.960 -0.035 0.000 0.248 192 G C -0.078 174.778 174.900 -0.073 0.000 0.991 192 G CA 0.612 45.659 45.100 -0.087 0.000 0.689 192 G HN 0.445 nan 8.290 nan 0.000 0.522 193 D N -0.436 119.971 120.400 0.012 0.000 2.432 193 D HA 0.667 5.286 4.640 -0.035 0.000 0.258 193 D C -0.038 176.231 176.300 -0.053 0.000 1.146 193 D CA -1.073 52.919 54.000 -0.013 0.000 1.015 193 D CB 0.508 41.179 40.800 -0.214 0.000 1.107 193 D HN 0.028 nan 8.370 nan 0.000 0.529 194 F N -1.000 119.018 119.950 0.113 0.000 2.450 194 F HA 0.530 5.035 4.527 -0.038 0.000 0.332 194 F C 1.272 177.186 175.800 0.189 0.000 1.093 194 F CA -0.768 57.310 58.000 0.130 0.000 1.003 194 F CB 1.986 41.008 39.000 0.037 0.000 1.151 194 F HN 0.396 nan 8.300 nan 0.000 0.474 195 G N 2.039 111.127 108.800 0.480 0.000 2.467 195 G HA2 0.423 4.362 3.960 -0.035 0.000 0.257 195 G HA3 0.423 4.362 3.960 -0.035 0.000 0.257 195 G C -2.573 172.470 174.900 0.239 0.000 1.227 195 G CA -1.358 44.007 45.100 0.441 0.000 0.835 195 G HN 0.390 nan 8.290 nan 0.000 0.556 196 P HA 0.169 nan 4.420 nan 0.000 0.238 196 P C 1.129 178.390 177.300 -0.066 0.000 1.794 196 P CA -0.332 62.767 63.100 -0.002 0.000 1.088 196 P CB 0.218 31.884 31.700 -0.057 0.000 1.923 197 I N 1.462 122.057 120.570 0.042 0.000 2.163 197 I HA -0.317 3.832 4.170 -0.035 0.000 0.243 197 I C 2.541 178.644 176.117 -0.024 0.000 1.085 197 I CA 1.712 63.050 61.300 0.063 0.000 1.347 197 I CB -0.521 37.600 38.000 0.202 0.000 1.044 197 I HN 0.187 nan 8.210 nan 0.000 0.408 198 K N 1.335 121.726 120.400 -0.016 0.000 2.032 198 K HA -0.235 4.064 4.320 -0.035 0.000 0.209 198 K C 1.965 178.522 176.600 -0.071 0.000 1.048 198 K CA 1.812 58.080 56.287 -0.031 0.000 0.927 198 K CB -0.002 32.488 32.500 -0.017 0.000 0.712 198 K HN 0.153 nan 8.250 nan 0.000 0.441 199 E N 0.638 120.782 120.200 -0.094 0.000 2.077 199 E HA -0.121 4.208 4.350 -0.035 0.000 0.193 199 E C 1.910 178.403 176.600 -0.178 0.000 0.989 199 E CA 1.460 57.789 56.400 -0.118 0.000 0.800 199 E CB -0.122 29.510 29.700 -0.113 0.000 0.746 199 E HN 0.377 nan 8.360 nan 0.000 0.452 200 I N 0.065 120.475 120.570 -0.268 0.000 2.142 200 I HA -0.332 3.817 4.170 -0.035 0.000 0.240 200 I C 2.103 178.080 176.117 -0.233 0.000 1.078 200 I CA 0.791 61.863 61.300 -0.380 0.000 1.343 200 I CB -0.344 37.196 38.000 -0.768 0.000 1.046 200 I HN 0.201 nan 8.210 nan 0.000 0.405 201 C N 0.731 119.940 119.300 -0.152 0.000 2.401 201 C HA -0.215 4.224 4.460 -0.035 0.000 0.276 201 C C 2.477 177.424 174.990 -0.072 0.000 1.233 201 C CA 1.015 59.987 59.018 -0.076 0.000 1.753 201 C CB -1.120 26.590 27.740 -0.050 0.000 2.029 201 C HN 0.532 nan 8.230 nan 0.000 0.478 202 D N 0.811 121.165 120.400 -0.076 0.000 2.104 202 D HA -0.096 4.523 4.640 -0.035 0.000 0.194 202 D C 2.055 178.329 176.300 -0.042 0.000 0.994 202 D CA 1.097 55.063 54.000 -0.056 0.000 0.830 202 D CB -0.363 40.404 40.800 -0.055 0.000 0.959 202 D HN 0.289 nan 8.370 nan 0.000 0.452 203 I N 1.149 121.682 120.570 -0.062 0.000 2.163 203 I HA -0.226 3.923 4.170 -0.035 0.000 0.243 203 I C 2.471 178.610 176.117 0.037 0.000 1.085 203 I CA 0.867 62.162 61.300 -0.008 0.000 1.347 203 I CB -1.374 36.525 38.000 -0.169 0.000 1.044 203 I HN -0.101 nan 8.210 nan 0.000 0.408 204 A N 0.357 123.144 122.820 -0.055 0.000 1.883 204 A HA -0.258 4.041 4.320 -0.035 0.000 0.217 204 A C 2.396 179.978 177.584 -0.003 0.000 1.186 204 A CA 1.960 53.975 52.037 -0.037 0.000 0.624 204 A CB -0.763 18.211 19.000 -0.043 0.000 0.822 204 A HN 0.505 nan 8.150 nan 0.000 0.444 205 E N -0.512 119.676 120.200 -0.020 0.000 2.077 205 E HA -0.252 4.077 4.350 -0.035 0.000 0.193 205 E C 2.074 178.643 176.600 -0.051 0.000 0.989 205 E CA 1.403 57.784 56.400 -0.031 0.000 0.800 205 E CB -0.157 29.521 29.700 -0.036 0.000 0.746 205 E HN 0.778 nan 8.360 nan 0.000 0.452 206 E N -0.794 119.370 120.200 -0.060 0.000 2.077 206 E HA -0.175 4.154 4.350 -0.035 0.000 0.193 206 E C 1.108 177.499 176.600 -0.348 0.000 0.989 206 E CA 1.118 57.395 56.400 -0.206 0.000 0.800 206 E CB -0.038 29.527 29.700 -0.225 0.000 0.746 206 E HN 0.240 nan 8.360 nan 0.000 0.452 207 F N -0.639 119.245 119.950 -0.109 0.000 2.653 207 F HA 0.339 4.808 4.527 -0.098 0.000 0.304 207 F C 1.083 176.827 175.800 -0.094 0.000 1.092 207 F CA 0.350 58.284 58.000 -0.109 0.000 1.279 207 F CB 1.269 40.176 39.000 -0.155 0.000 1.044 207 F HN 0.124 nan 8.300 nan 0.000 0.564 208 G N 1.362 110.184 108.800 0.036 0.000 2.272 208 G HA2 -0.056 3.883 3.960 -0.035 0.000 0.280 208 G HA3 -0.056 3.883 3.960 -0.035 0.000 0.280 208 G C 0.035 174.929 174.900 -0.010 0.000 1.067 208 G CA 0.073 45.171 45.100 -0.002 0.000 0.902 208 G HN 0.665 nan 8.290 nan 0.000 0.500 209 A N -0.419 122.396 122.820 -0.008 0.000 2.320 209 A HA 0.869 5.168 4.320 -0.035 0.000 0.334 209 A C 0.518 178.086 177.584 -0.027 0.000 1.147 209 A CA -0.751 51.272 52.037 -0.024 0.000 0.820 209 A CB 1.012 19.990 19.000 -0.037 0.000 1.218 209 A HN 0.775 nan 8.150 nan 0.000 0.482 210 L N 1.228 122.432 121.223 -0.032 0.000 2.439 210 L HA 0.369 4.688 4.340 -0.035 0.000 0.269 210 L C 0.760 177.664 176.870 0.057 0.000 1.179 210 L CA -0.191 54.645 54.840 -0.006 0.000 0.828 210 L CB 1.019 43.067 42.059 -0.018 0.000 1.106 210 L HN 0.860 nan 8.230 nan 0.000 0.467 211 T N -0.887 113.702 114.554 0.057 0.000 2.797 211 T HA 0.414 4.743 4.350 -0.035 0.000 0.279 211 T C -0.929 173.799 174.700 0.046 0.000 0.991 211 T CA -0.611 61.562 62.100 0.121 0.000 0.979 211 T CB 1.240 70.177 68.868 0.114 0.000 0.943 211 T HN 0.382 nan 8.240 nan 0.000 0.444 212 Y N 3.535 123.785 120.300 -0.083 0.000 2.332 212 Y HA 0.646 5.172 4.550 -0.040 0.000 0.326 212 Y C -1.202 174.382 175.900 -0.527 0.000 0.978 212 Y CA -1.769 56.189 58.100 -0.235 0.000 1.205 212 Y CB 0.972 39.367 38.460 -0.108 0.000 1.131 212 Y HN 0.898 nan 8.280 nan 0.000 0.462 213 I N 6.248 126.367 120.570 -0.752 0.000 2.404 213 I HA 0.270 4.418 4.170 -0.035 0.000 0.293 213 I C -1.066 174.721 176.117 -0.551 0.000 0.992 213 I CA -0.632 60.139 61.300 -0.882 0.000 1.149 213 I CB 0.922 38.350 38.000 -0.954 0.000 1.315 213 I HN 0.610 nan 8.210 nan 0.000 0.446 214 D N 7.594 127.777 120.400 -0.361 0.000 2.359 214 D HA 0.133 4.752 4.640 -0.035 0.000 0.230 214 D C -0.188 176.010 176.300 -0.171 0.000 1.118 214 D CA 0.054 53.924 54.000 -0.218 0.000 0.844 214 D CB 1.077 41.799 40.800 -0.131 0.000 1.059 214 D HN 0.533 nan 8.370 nan 0.000 0.493 215 E N 3.097 123.253 120.200 -0.072 0.000 2.496 215 E HA 0.060 4.389 4.350 -0.035 0.000 0.202 215 E C 1.522 178.144 176.600 0.036 0.000 1.021 215 E CA -0.170 56.258 56.400 0.047 0.000 1.015 215 E CB 1.048 30.886 29.700 0.230 0.000 1.102 215 E HN 0.356 nan 8.360 nan 0.000 0.452 216 V N 0.776 120.652 119.914 -0.063 0.000 2.392 216 V HA -0.236 3.863 4.120 -0.035 0.000 0.249 216 V C 1.488 177.454 176.094 -0.214 0.000 1.059 216 V CA 1.528 63.737 62.300 -0.152 0.000 1.051 216 V CB -0.468 31.206 31.823 -0.248 0.000 0.658 216 V HN 0.492 nan 8.190 nan 0.000 0.455 217 H N -1.384 117.719 119.070 0.055 0.000 2.568 217 H HA 0.538 5.072 4.556 -0.036 0.000 0.302 217 H C 1.174 176.604 175.328 0.169 0.000 1.065 217 H CA 0.751 56.884 56.048 0.141 0.000 1.140 217 H CB 0.551 30.361 29.762 0.080 0.000 1.474 217 H HN 0.465 nan 8.280 nan 0.000 0.545 218 A N 0.451 123.391 122.820 0.200 0.000 1.895 218 A HA 0.087 4.386 4.320 -0.035 0.000 0.198 218 A C 0.918 178.629 177.584 0.212 0.000 1.709 218 A CA 0.239 52.468 52.037 0.319 0.000 1.194 218 A CB -0.110 19.055 19.000 0.275 0.000 1.260 218 A HN 0.107 nan 8.150 nan 0.000 0.441 219 V N -0.843 119.150 119.914 0.131 0.000 2.694 219 V HA 0.498 4.597 4.120 -0.035 0.000 0.306 219 V C 1.234 177.163 176.094 -0.274 0.000 1.054 219 V CA 0.723 63.065 62.300 0.070 0.000 1.161 219 V CB 0.085 32.086 31.823 0.296 0.000 0.916 219 V HN 2.044 nan 8.190 nan 0.000 0.490 220 G N 3.171 111.790 108.800 -0.302 0.000 2.253 220 G HA2 -0.306 3.633 3.960 -0.035 0.000 0.251 220 G HA3 -0.306 3.633 3.960 -0.035 0.000 0.251 220 G C 0.492 175.232 174.900 -0.266 0.000 0.998 220 G CA 0.751 45.584 45.100 -0.446 0.000 0.621 220 G HN 0.816 nan 8.290 nan 0.000 0.524 221 M N -1.434 118.010 119.600 -0.260 0.000 2.338 221 M HA 0.425 4.884 4.480 -0.035 0.000 0.276 221 M C 0.038 175.940 176.300 -0.665 0.000 1.057 221 M CA 0.383 55.389 55.300 -0.489 0.000 1.079 221 M CB 0.929 33.097 32.600 -0.720 0.000 1.547 221 M HN 0.158 nan 8.290 nan 0.000 0.549 222 Y N 0.204 120.492 120.300 -0.020 0.000 2.576 222 Y HA 0.669 5.200 4.550 -0.032 0.000 0.346 222 Y C 0.564 176.486 175.900 0.036 0.000 1.018 222 Y CA -0.982 57.143 58.100 0.043 0.000 1.050 222 Y CB 1.665 40.201 38.460 0.126 0.000 1.280 222 Y HN 0.239 nan 8.280 nan 0.000 0.474 223 G N 1.972 110.897 108.800 0.208 0.000 2.716 223 G HA2 -0.144 3.795 3.960 -0.035 0.000 0.686 223 G HA3 -0.144 3.795 3.960 -0.035 0.000 0.686 223 G C -2.256 172.670 174.900 0.044 0.000 1.337 223 G CA -0.729 44.438 45.100 0.111 0.000 0.829 223 G HN 0.461 nan 8.290 nan 0.000 0.599 224 P HA -0.079 nan 4.420 nan 0.000 0.222 224 P C 1.164 178.446 177.300 -0.030 0.000 1.147 224 P CA 1.244 64.340 63.100 -0.006 0.000 0.790 224 P CB 0.092 31.789 31.700 -0.005 0.000 0.780 225 R N -1.605 118.877 120.500 -0.029 0.000 2.472 225 R HA 0.371 4.690 4.340 -0.035 0.000 0.279 225 R C 1.154 177.433 176.300 -0.034 0.000 0.953 225 R CA 0.507 56.578 56.100 -0.047 0.000 1.088 225 R CB 0.035 30.299 30.300 -0.060 0.000 1.197 225 R HN 0.110 nan 8.270 nan 0.000 0.536 226 G N 1.288 110.077 108.800 -0.018 0.000 2.143 226 G HA2 -0.356 3.583 3.960 -0.035 0.000 0.248 226 G HA3 -0.356 3.583 3.960 -0.035 0.000 0.248 226 G C 0.837 175.750 174.900 0.022 0.000 0.991 226 G CA 0.302 45.400 45.100 -0.005 0.000 0.689 226 G HN 0.446 nan 8.290 nan 0.000 0.522 227 A N -0.608 122.198 122.820 -0.023 0.000 2.206 227 A HA 0.609 4.908 4.320 -0.035 0.000 0.211 227 A C 2.098 179.707 177.584 0.040 0.000 1.158 227 A CA 1.946 53.910 52.037 -0.123 0.000 0.761 227 A CB -0.204 18.660 19.000 -0.227 0.000 0.801 227 A HN 2.648 nan 8.150 nan 0.000 0.473 228 G N -2.508 106.382 108.800 0.149 0.000 2.373 228 G HA2 0.003 3.942 3.960 -0.035 0.000 0.634 228 G HA3 0.003 3.942 3.960 -0.035 0.000 0.634 228 G C 0.442 175.506 174.900 0.274 0.000 1.267 228 G CA -0.365 44.893 45.100 0.263 0.000 1.008 228 G HN 0.509 nan 8.290 nan 0.000 0.497 229 V N 0.926 120.996 119.914 0.261 0.000 2.427 229 V HA 0.059 4.158 4.120 -0.035 0.000 0.248 229 V C 3.315 179.530 176.094 0.202 0.000 1.051 229 V CA 3.268 65.687 62.300 0.199 0.000 1.048 229 V CB -1.124 30.802 31.823 0.172 0.000 0.666 229 V HN 1.659 nan 8.190 nan 0.000 0.456 230 A N -0.318 122.663 122.820 0.268 0.000 1.933 230 A HA -0.261 4.038 4.320 -0.035 0.000 0.218 230 A C 2.304 180.022 177.584 0.224 0.000 1.175 230 A CA 1.938 54.139 52.037 0.274 0.000 0.628 230 A CB -0.450 18.805 19.000 0.426 0.000 0.814 230 A HN 0.599 nan 8.150 nan 0.000 0.444 231 E N -0.490 119.831 120.200 0.201 0.000 2.072 231 E HA -0.215 4.114 4.350 -0.035 0.000 0.191 231 E C 2.325 178.997 176.600 0.119 0.000 0.985 231 E CA 0.796 57.277 56.400 0.135 0.000 0.801 231 E CB -0.164 29.584 29.700 0.080 0.000 0.750 231 E HN 0.473 nan 8.360 nan 0.000 0.452 232 R N 0.738 121.318 120.500 0.134 0.000 2.091 232 R HA -0.156 4.163 4.340 -0.035 0.000 0.238 232 R C 0.590 176.939 176.300 0.082 0.000 1.136 232 R CA 1.782 57.950 56.100 0.114 0.000 0.959 232 R CB -0.144 30.243 30.300 0.146 0.000 0.856 232 R HN 0.185 nan 8.270 nan 0.000 0.437 233 D N -1.031 119.422 120.400 0.088 0.000 2.340 233 D HA 0.123 4.742 4.640 -0.035 0.000 0.217 233 D C 0.527 176.882 176.300 0.092 0.000 1.081 233 D CA 0.762 54.803 54.000 0.069 0.000 0.842 233 D CB 0.377 41.209 40.800 0.054 0.000 0.934 233 D HN 0.456 nan 8.370 nan 0.000 0.511 234 G N 1.461 110.330 108.800 0.115 0.000 2.295 234 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.287 234 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.287 234 G C 0.628 175.659 174.900 0.218 0.000 1.055 234 G CA 0.108 45.297 45.100 0.149 0.000 0.922 234 G HN 0.432 nan 8.290 nan 0.000 0.503 235 L N -1.369 119.968 121.223 0.191 0.000 2.966 235 L HA 0.385 4.704 4.340 -0.035 0.000 0.262 235 L C 2.482 179.417 176.870 0.108 0.000 1.165 235 L CA 0.061 54.965 54.840 0.107 0.000 0.978 235 L CB 0.036 42.146 42.059 0.085 0.000 1.337 235 L HN 0.384 nan 8.230 nan 0.000 0.563 236 M N 0.352 120.114 119.600 0.270 0.000 2.202 236 M HA -0.223 4.236 4.480 -0.035 0.000 0.262 236 M C 2.431 178.920 176.300 0.316 0.000 1.063 236 M CA 1.796 57.323 55.300 0.378 0.000 1.097 236 M CB -0.162 32.612 32.600 0.290 0.000 1.382 236 M HN 0.416 nan 8.290 nan 0.000 0.413 237 H N -0.955 118.219 119.070 0.172 0.000 2.524 237 H HA 0.012 4.550 4.556 -0.030 0.000 0.282 237 H C 1.059 176.451 175.328 0.106 0.000 1.016 237 H CA 0.769 56.894 56.048 0.128 0.000 1.270 237 H CB -0.447 29.366 29.762 0.085 0.000 1.394 237 H HN 0.441 nan 8.280 nan 0.000 0.568 238 R N 0.687 120.928 120.500 -0.432 0.000 2.317 238 R HA 0.232 4.551 4.340 -0.035 0.000 0.208 238 R C -0.036 176.201 176.300 -0.105 0.000 0.914 238 R CA -0.142 55.793 56.100 -0.275 0.000 1.060 238 R CB 0.709 30.816 30.300 -0.321 0.000 1.015 238 R HN 0.183 nan 8.270 nan 0.000 0.498 239 I N 1.761 122.292 120.570 -0.066 0.000 2.336 239 I HA 0.066 4.215 4.170 -0.035 0.000 0.292 239 I C 0.953 176.999 176.117 -0.118 0.000 0.991 239 I CA -0.341 60.858 61.300 -0.168 0.000 1.227 239 I CB 1.535 39.238 38.000 -0.497 0.000 1.366 239 I HN -0.045 nan 8.210 nan 0.000 0.466 240 D N 5.627 125.955 120.400 -0.119 0.000 2.120 240 D HA 0.107 4.726 4.640 -0.035 0.000 0.202 240 D C 0.470 176.726 176.300 -0.074 0.000 0.972 240 D CA 1.563 55.534 54.000 -0.049 0.000 0.837 240 D CB 0.807 41.602 40.800 -0.008 0.000 0.989 240 D HN 0.355 nan 8.370 nan 0.000 0.469 241 I N 0.306 120.741 120.570 -0.226 0.000 2.499 241 I HA 0.217 4.366 4.170 -0.035 0.000 0.288 241 I C -0.986 174.756 176.117 -0.626 0.000 1.048 241 I CA -0.718 60.405 61.300 -0.295 0.000 1.062 241 I CB 2.175 39.997 38.000 -0.296 0.000 1.238 241 I HN -0.287 nan 8.210 nan 0.000 0.426 242 F N 4.780 124.492 119.950 -0.396 0.000 2.399 242 F HA 0.385 4.895 4.527 -0.029 0.000 0.334 242 F C 0.534 176.032 175.800 -0.504 0.000 1.097 242 F CA -0.338 57.365 58.000 -0.495 0.000 1.076 242 F CB 1.235 39.839 39.000 -0.660 0.000 1.162 242 F HN 0.422 nan 8.300 nan 0.000 0.495 243 N N 1.545 120.012 118.700 -0.388 0.000 2.342 243 N HA 0.662 5.381 4.740 -0.035 0.000 0.293 243 N C -0.869 174.368 175.510 -0.455 0.000 1.026 243 N CA -0.170 52.633 53.050 -0.411 0.000 0.857 243 N CB 1.951 40.242 38.487 -0.326 0.000 1.256 243 N HN 0.806 nan 8.380 nan 0.000 0.484 244 G N 0.190 108.409 108.800 -0.969 0.000 2.725 244 G HA2 0.475 4.414 3.960 -0.035 0.000 0.288 244 G HA3 0.475 4.414 3.960 -0.035 0.000 0.288 244 G C -1.507 173.002 174.900 -0.652 0.000 1.399 244 G CA -0.313 44.280 45.100 -0.846 0.000 0.859 244 G HN 0.451 nan 8.290 nan 0.000 0.479 245 T N -0.395 114.074 114.554 -0.142 0.000 2.908 245 T HA 0.467 4.796 4.350 -0.035 0.000 0.290 245 T C 0.125 174.990 174.700 0.275 0.000 1.034 245 T CA -0.603 61.501 62.100 0.006 0.000 1.010 245 T CB 1.207 70.028 68.868 -0.078 0.000 1.068 245 T HN 0.134 nan 8.240 nan 0.000 0.481 246 L N 2.441 123.800 121.223 0.227 0.000 2.640 246 L HA 0.509 4.827 4.340 -0.035 0.000 0.230 246 L C 1.262 178.253 176.870 0.202 0.000 1.123 246 L CA 0.168 55.176 54.840 0.281 0.000 0.900 246 L CB -1.302 40.868 42.059 0.185 0.000 1.146 246 L HN 0.730 nan 8.230 nan 0.000 0.484 250 Y N 1.139 121.492 120.300 0.088 0.000 2.509 250 Y HA 0.286 4.815 4.550 -0.036 0.000 0.293 250 Y C 2.197 178.136 175.900 0.065 0.000 1.133 250 Y CA 1.299 59.440 58.100 0.069 0.000 1.283 250 Y CB -0.187 38.316 38.460 0.071 0.000 1.001 250 Y HN 0.945 nan 8.280 nan 0.000 0.555 251 G N -1.032 107.878 108.800 0.182 0.000 2.162 251 G HA2 -0.278 3.661 3.960 -0.035 0.000 0.260 251 G HA3 -0.278 3.661 3.960 -0.035 0.000 0.260 251 G C 0.525 175.515 174.900 0.150 0.000 0.976 251 G CA 0.516 45.705 45.100 0.147 0.000 0.655 251 G HN 0.266 nan 8.290 nan 0.000 0.533 252 V N -1.381 118.635 119.914 0.170 0.000 6.445 252 V HA 0.934 5.033 4.120 -0.035 0.000 0.170 252 V C 0.214 176.472 176.094 0.273 0.000 1.412 252 V CA 0.599 63.005 62.300 0.176 0.000 1.085 252 V CB 0.539 32.446 31.823 0.140 0.000 2.108 252 V HN 0.548 nan 8.190 nan 0.000 0.317 253 F N -0.880 119.109 119.950 0.064 0.000 2.693 253 F HA 0.689 5.196 4.527 -0.034 0.000 0.309 253 F C -0.045 175.810 175.800 0.093 0.000 1.129 253 F CA 0.397 58.435 58.000 0.064 0.000 0.948 253 F CB 1.556 40.581 39.000 0.040 0.000 1.315 253 F HN 0.865 nan 8.300 nan 0.000 0.447 254 G N 1.138 109.524 108.800 -0.691 0.000 2.663 254 G HA2 0.470 4.409 3.960 -0.035 0.000 0.686 254 G HA3 0.470 4.409 3.960 -0.035 0.000 0.686 254 G C -0.863 173.983 174.900 -0.090 0.000 1.288 254 G CA -0.282 44.632 45.100 -0.310 0.000 0.836 254 G HN 1.726 nan 8.290 nan 0.000 0.584 255 G N -1.241 107.597 108.800 0.064 0.000 2.866 255 G HA2 1.148 5.087 3.960 -0.035 0.000 0.289 255 G HA3 1.148 5.087 3.960 -0.035 0.000 0.289 255 G C -0.931 174.172 174.900 0.339 0.000 1.396 255 G CA 0.304 45.472 45.100 0.113 0.000 0.848 255 G HN 2.274 nan 8.290 nan 0.000 0.515 256 Y N -1.840 118.583 120.300 0.205 0.000 2.713 256 Y HA 0.747 5.275 4.550 -0.036 0.000 0.335 256 Y C -0.975 175.053 175.900 0.214 0.000 1.222 256 Y CA -1.758 56.518 58.100 0.294 0.000 1.061 256 Y CB 0.959 39.533 38.460 0.190 0.000 1.314 256 Y HN 0.856 nan 8.280 nan 0.000 0.453 257 I N 0.398 121.260 120.570 0.486 0.000 2.740 257 I HA 1.060 5.209 4.170 -0.035 0.000 0.303 257 I C -1.090 175.257 176.117 0.384 0.000 1.044 257 I CA -1.317 60.162 61.300 0.298 0.000 1.064 257 I CB 2.370 40.472 38.000 0.170 0.000 1.249 257 I HN 0.994 nan 8.210 nan 0.000 0.433 258 A N 3.676 126.661 122.820 0.274 0.000 2.374 258 A HA 1.009 5.308 4.320 -0.035 0.000 0.305 258 A C -0.486 177.196 177.584 0.162 0.000 1.053 258 A CA 0.078 52.241 52.037 0.210 0.000 0.726 258 A CB 1.366 20.495 19.000 0.215 0.000 1.229 258 A HN 1.610 nan 8.150 nan 0.000 0.431 259 A N 0.767 123.664 122.820 0.128 0.000 2.552 259 A HA 0.818 5.117 4.320 -0.035 0.000 0.308 259 A C 0.109 177.747 177.584 0.090 0.000 1.114 259 A CA 0.167 52.269 52.037 0.108 0.000 0.610 259 A CB -0.348 18.703 19.000 0.085 0.000 1.402 259 A HN 2.300 nan 8.150 nan 0.000 0.563 260 S N 0.030 115.780 115.700 0.083 0.000 2.584 260 S HA 0.477 4.926 4.470 -0.035 0.000 0.270 260 S C 1.375 176.008 174.600 0.055 0.000 1.346 260 S CA 0.381 58.623 58.200 0.069 0.000 1.018 260 S CB 1.078 64.321 63.200 0.071 0.000 0.899 260 S HN 2.230 nan 8.310 nan 0.000 0.542 261 A N 2.489 125.334 122.820 0.042 0.000 1.917 261 A HA -0.155 4.144 4.320 -0.035 0.000 0.219 261 A C 2.421 180.022 177.584 0.028 0.000 1.182 261 A CA 1.672 53.725 52.037 0.027 0.000 0.633 261 A CB -0.842 18.171 19.000 0.020 0.000 0.819 261 A HN 0.921 nan 8.150 nan 0.000 0.448 262 R N -1.922 118.603 120.500 0.041 0.000 2.082 262 R HA -0.205 4.114 4.340 -0.035 0.000 0.234 262 R C 2.306 178.638 176.300 0.052 0.000 1.136 262 R CA 1.954 58.083 56.100 0.047 0.000 0.935 262 R CB -0.453 29.885 30.300 0.063 0.000 0.842 262 R HN 0.582 nan 8.270 nan 0.000 0.430 263 M N 0.406 120.050 119.600 0.072 0.000 2.080 263 M HA -0.163 4.296 4.480 -0.035 0.000 0.260 263 M C 2.084 178.416 176.300 0.053 0.000 1.068 263 M CA 1.608 56.959 55.300 0.084 0.000 1.109 263 M CB -0.220 32.448 32.600 0.113 0.000 1.342 263 M HN -0.041 nan 8.290 nan 0.000 0.405 264 V N 0.321 120.256 119.914 0.036 0.000 2.343 264 V HA -0.277 3.821 4.120 -0.035 0.000 0.247 264 V C 2.162 178.222 176.094 -0.057 0.000 1.051 264 V CA 2.308 64.604 62.300 -0.006 0.000 1.036 264 V CB -0.888 30.928 31.823 -0.012 0.000 0.654 264 V HN 0.525 nan 8.190 nan 0.000 0.451 265 D N -0.132 120.249 120.400 -0.033 0.000 2.144 265 D HA -0.114 4.505 4.640 -0.035 0.000 0.199 265 D C 2.156 178.452 176.300 -0.007 0.000 0.984 265 D CA 1.511 55.486 54.000 -0.041 0.000 0.834 265 D CB -0.065 40.727 40.800 -0.014 0.000 0.955 265 D HN 0.387 nan 8.370 nan 0.000 0.465 266 A N 0.039 122.882 122.820 0.037 0.000 1.858 266 A HA -0.124 4.175 4.320 -0.035 0.000 0.216 266 A C 2.604 180.271 177.584 0.137 0.000 1.190 266 A CA 1.732 53.834 52.037 0.109 0.000 0.617 266 A CB -0.876 18.133 19.000 0.015 0.000 0.827 266 A HN 0.178 nan 8.150 nan 0.000 0.443 267 V N 0.509 120.455 119.914 0.053 0.000 2.261 267 V HA -0.253 3.846 4.120 -0.035 0.000 0.246 267 V C 2.727 178.818 176.094 -0.006 0.000 1.047 267 V CA 2.149 64.492 62.300 0.071 0.000 1.015 267 V CB -0.876 31.008 31.823 0.101 0.000 0.642 267 V HN 0.605 nan 8.190 nan 0.000 0.446 268 R N 0.201 120.570 120.500 -0.219 0.000 2.139 268 R HA -0.159 4.160 4.340 -0.035 0.000 0.243 268 R C 2.150 178.345 176.300 -0.175 0.000 1.145 268 R CA 2.106 57.896 56.100 -0.517 0.000 0.976 268 R CB -0.426 29.565 30.300 -0.514 0.000 0.866 268 R HN 0.540 nan 8.270 nan 0.000 0.449 269 S N -1.027 114.617 115.700 -0.092 0.000 2.486 269 S HA 0.051 4.500 4.470 -0.035 0.000 0.220 269 S C 0.884 175.283 174.600 -0.335 0.000 1.011 269 S CA 0.256 58.344 58.200 -0.186 0.000 0.921 269 S CB 0.128 63.206 63.200 -0.203 0.000 0.785 269 S HN 0.383 nan 8.310 nan 0.000 0.517 270 Y N 0.877 121.184 120.300 0.011 0.000 2.483 270 Y HA 0.498 5.028 4.550 -0.034 0.000 0.258 270 Y C 1.034 176.993 175.900 0.097 0.000 1.083 270 Y CA -0.446 57.678 58.100 0.040 0.000 1.283 270 Y CB 0.194 38.656 38.460 0.004 0.000 1.178 270 Y HN 0.109 nan 8.280 nan 0.000 0.515 271 A N 2.458 125.430 122.820 0.252 0.000 2.350 271 A HA 0.248 4.547 4.320 -0.035 0.000 0.293 271 A C -1.595 176.182 177.584 0.322 0.000 1.231 271 A CA -1.314 50.898 52.037 0.291 0.000 0.883 271 A CB 0.025 19.237 19.000 0.353 0.000 1.133 271 A HN 0.068 nan 8.150 nan 0.000 0.533 272 P HA -0.180 nan 4.420 nan 0.000 0.216 272 P C 1.649 179.212 177.300 0.438 0.000 1.150 272 P CA 2.006 65.389 63.100 0.471 0.000 0.837 272 P CB 0.018 31.941 31.700 0.371 0.000 0.786 273 G N -1.209 107.804 108.800 0.354 0.000 2.462 273 G HA2 -0.263 3.676 3.960 -0.035 0.000 0.220 273 G HA3 -0.263 3.676 3.960 -0.035 0.000 0.220 273 G C 1.341 176.478 174.900 0.396 0.000 1.121 273 G CA 0.301 45.610 45.100 0.348 0.000 0.758 273 G HN 0.255 nan 8.290 nan 0.000 0.559 274 F N 0.693 120.804 119.950 0.269 0.000 2.188 274 F HA 0.263 4.769 4.527 -0.034 0.000 0.289 274 F C 2.427 178.200 175.800 -0.046 0.000 1.082 274 F CA 0.357 58.393 58.000 0.060 0.000 1.282 274 F CB -0.094 38.848 39.000 -0.097 0.000 1.060 274 F HN 0.047 nan 8.300 nan 0.000 0.493 275 I N -0.139 120.423 120.570 -0.014 0.000 2.091 275 I HA -0.331 3.818 4.170 -0.035 0.000 0.239 275 I C 1.263 177.098 176.117 -0.470 0.000 1.061 275 I CA 1.680 62.777 61.300 -0.338 0.000 1.317 275 I CB -0.552 37.140 38.000 -0.513 0.000 1.031 275 I HN 0.014 nan 8.210 nan 0.000 0.401 276 F N 0.357 120.275 119.950 -0.053 0.000 2.777 276 F HA 0.232 4.738 4.527 -0.036 0.000 0.291 276 F C 0.712 176.479 175.800 -0.055 0.000 1.187 276 F CA 0.092 58.065 58.000 -0.045 0.000 1.406 276 F CB -0.105 38.894 39.000 -0.001 0.000 0.982 276 F HN -0.153 nan 8.300 nan 0.000 0.509 277 S N -0.685 115.011 115.700 -0.007 0.000 2.549 277 S HA 0.417 4.866 4.470 -0.035 0.000 0.280 277 S C -0.048 174.500 174.600 -0.085 0.000 1.109 277 S CA -0.610 57.588 58.200 -0.004 0.000 0.905 277 S CB 1.053 64.272 63.200 0.032 0.000 1.081 277 S HN 0.031 nan 8.310 nan 0.000 0.477 278 T N 3.341 117.874 114.554 -0.036 0.000 2.946 278 T HA 0.169 4.498 4.350 -0.035 0.000 0.311 278 T C 0.611 175.278 174.700 -0.055 0.000 1.063 278 T CA 0.053 62.125 62.100 -0.047 0.000 1.139 278 T CB 0.182 69.048 68.868 -0.004 0.000 0.994 278 T HN 0.742 nan 8.240 nan 0.000 0.547 279 S N 2.996 118.646 115.700 -0.084 0.000 2.592 279 S HA 0.344 4.793 4.470 -0.035 0.000 0.271 279 S C 0.159 174.848 174.600 0.148 0.000 1.326 279 S CA -1.113 57.060 58.200 -0.045 0.000 1.024 279 S CB 0.276 63.338 63.200 -0.230 0.000 0.921 279 S HN 0.426 nan 8.310 nan 0.000 0.527 280 L N 2.435 123.822 121.223 0.273 0.000 2.559 280 L HA 0.222 4.541 4.340 -0.035 0.000 0.282 280 L C -2.064 174.922 176.870 0.194 0.000 1.232 280 L CA -1.157 53.830 54.840 0.244 0.000 0.885 280 L CB -0.859 41.329 42.059 0.215 0.000 1.131 280 L HN 0.555 nan 8.230 nan 0.000 0.498 281 P HA 0.012 nan 4.420 nan 0.000 0.262 281 P C -2.008 175.230 177.300 -0.104 0.000 1.182 281 P CA -0.801 62.299 63.100 -0.001 0.000 0.761 281 P CB 0.066 31.747 31.700 -0.032 0.000 0.795 282 P HA -0.260 nan 4.420 nan 0.000 0.216 282 P C 1.292 178.329 177.300 -0.437 0.000 1.150 282 P CA 2.069 64.937 63.100 -0.388 0.000 0.843 282 P CB -0.285 31.108 31.700 -0.512 0.000 0.787 283 A N -0.458 122.168 122.820 -0.322 0.000 1.940 283 A HA -0.205 4.094 4.320 -0.035 0.000 0.219 283 A C 2.135 179.636 177.584 -0.138 0.000 1.176 283 A CA 1.536 53.434 52.037 -0.231 0.000 0.631 283 A CB -1.506 17.388 19.000 -0.177 0.000 0.814 283 A HN 0.058 nan 8.150 nan 0.000 0.446 284 I N -0.132 120.380 120.570 -0.098 0.000 2.179 284 I HA -0.251 3.897 4.170 -0.035 0.000 0.242 284 I C 2.947 179.047 176.117 -0.028 0.000 1.088 284 I CA 1.535 62.823 61.300 -0.020 0.000 1.357 284 I CB -1.623 36.413 38.000 0.058 0.000 1.051 284 I HN 0.376 nan 8.210 nan 0.000 0.409 285 A N 0.907 123.670 122.820 -0.095 0.000 1.902 285 A HA -0.102 4.197 4.320 -0.035 0.000 0.217 285 A C 2.600 180.172 177.584 -0.020 0.000 1.181 285 A CA 1.932 53.912 52.037 -0.095 0.000 0.623 285 A CB -0.748 18.103 19.000 -0.247 0.000 0.818 285 A HN 0.417 nan 8.150 nan 0.000 0.443 286 A N -0.387 122.433 122.820 0.000 0.000 1.865 286 A HA 0.080 4.378 4.320 -0.035 0.000 0.217 286 A C 2.449 180.047 177.584 0.023 0.000 1.191 286 A CA 2.092 54.179 52.037 0.084 0.000 0.623 286 A CB -1.479 17.562 19.000 0.069 0.000 0.826 286 A HN 0.741 nan 8.150 nan 0.000 0.444 287 G N -0.716 108.078 108.800 -0.010 0.000 2.421 287 G HA2 0.016 3.955 3.960 -0.035 0.000 0.216 287 G HA3 0.016 3.955 3.960 -0.035 0.000 0.216 287 G C 1.774 176.673 174.900 -0.003 0.000 1.171 287 G CA 1.555 46.650 45.100 -0.007 0.000 0.775 287 G HN 0.833 nan 8.290 nan 0.000 0.543 288 A N -0.102 122.717 122.820 -0.002 0.000 1.902 288 A HA -0.114 4.185 4.320 -0.035 0.000 0.217 288 A C 2.301 179.824 177.584 -0.102 0.000 1.181 288 A CA 2.081 54.102 52.037 -0.027 0.000 0.623 288 A CB -0.521 18.472 19.000 -0.011 0.000 0.818 288 A HN 0.371 nan 8.150 nan 0.000 0.443 289 Q N -0.287 119.466 119.800 -0.079 0.000 2.096 289 Q HA -0.190 4.129 4.340 -0.035 0.000 0.204 289 Q C 2.290 178.243 176.000 -0.078 0.000 0.982 289 Q CA 1.923 57.669 55.803 -0.096 0.000 0.850 289 Q CB -0.426 28.282 28.738 -0.050 0.000 0.901 289 Q HN 0.590 nan 8.270 nan 0.000 0.422 290 A N -0.068 122.730 122.820 -0.036 0.000 1.933 290 A HA -0.154 4.145 4.320 -0.035 0.000 0.218 290 A C 2.321 179.900 177.584 -0.009 0.000 1.175 290 A CA 1.868 53.897 52.037 -0.014 0.000 0.628 290 A CB -0.770 18.225 19.000 -0.008 0.000 0.814 290 A HN 0.436 nan 8.150 nan 0.000 0.444 291 S N -0.315 115.370 115.700 -0.024 0.000 2.348 291 S HA -0.134 4.315 4.470 -0.035 0.000 0.221 291 S C 1.919 176.561 174.600 0.070 0.000 1.033 291 S CA 1.509 59.732 58.200 0.038 0.000 1.010 291 S CB -0.519 62.746 63.200 0.107 0.000 0.891 291 S HN 0.493 nan 8.310 nan 0.000 0.442 292 I N 1.661 122.111 120.570 -0.200 0.000 2.163 292 I HA -0.212 3.937 4.170 -0.035 0.000 0.243 292 I C 2.803 178.870 176.117 -0.083 0.000 1.085 292 I CA 1.258 62.359 61.300 -0.331 0.000 1.347 292 I CB -0.677 36.972 38.000 -0.585 0.000 1.044 292 I HN 0.365 nan 8.210 nan 0.000 0.408 293 A N 0.704 123.482 122.820 -0.070 0.000 1.908 293 A HA -0.272 4.026 4.320 -0.035 0.000 0.218 293 A C 2.259 179.856 177.584 0.021 0.000 1.181 293 A CA 1.689 53.708 52.037 -0.031 0.000 0.627 293 A CB -1.016 17.971 19.000 -0.021 0.000 0.818 293 A HN 0.460 nan 8.150 nan 0.000 0.445 294 F N 0.440 120.342 119.950 -0.080 0.000 2.113 294 F HA -0.082 4.424 4.527 -0.035 0.000 0.297 294 F C 1.826 177.594 175.800 -0.053 0.000 1.103 294 F CA 1.681 59.630 58.000 -0.085 0.000 1.248 294 F CB -0.280 38.613 39.000 -0.180 0.000 0.999 294 F HN 0.118 nan 8.300 nan 0.000 0.475 295 L N 0.030 121.289 121.223 0.060 0.000 2.450 295 L HA -0.184 4.135 4.340 -0.035 0.000 0.224 295 L C 2.130 178.946 176.870 -0.091 0.000 1.149 295 L CA 1.029 55.862 54.840 -0.012 0.000 0.816 295 L CB -0.587 41.574 42.059 0.170 0.000 0.932 295 L HN 0.093 nan 8.230 nan 0.000 0.449 296 K N -0.371 119.972 120.400 -0.094 0.000 2.288 296 K HA -0.054 4.245 4.320 -0.035 0.000 0.201 296 K C 1.123 177.635 176.600 -0.146 0.000 1.048 296 K CA 0.748 56.974 56.287 -0.101 0.000 0.956 296 K CB 0.018 32.465 32.500 -0.089 0.000 0.746 296 K HN 0.397 nan 8.250 nan 0.000 0.461 297 T N -3.331 111.080 114.554 -0.238 0.000 2.847 297 T HA 0.350 4.679 4.350 -0.035 0.000 0.279 297 T C 1.316 175.870 174.700 -0.243 0.000 0.984 297 T CA -0.296 61.655 62.100 -0.250 0.000 0.988 297 T CB 1.653 70.326 68.868 -0.325 0.000 1.040 297 T HN 0.028 nan 8.240 nan 0.000 0.528 298 A N 0.589 123.303 122.820 -0.177 0.000 1.978 298 A HA -0.093 4.206 4.320 -0.035 0.000 0.220 298 A C 2.290 179.779 177.584 -0.159 0.000 1.170 298 A CA 1.388 53.345 52.037 -0.133 0.000 0.636 298 A CB -0.872 18.075 19.000 -0.088 0.000 0.810 298 A HN 0.892 nan 8.150 nan 0.000 0.448 299 E N -0.459 119.596 120.200 -0.241 0.000 2.150 299 E HA -0.124 4.205 4.350 -0.035 0.000 0.193 299 E C 2.159 178.585 176.600 -0.290 0.000 0.985 299 E CA 1.085 57.343 56.400 -0.236 0.000 0.814 299 E CB -0.682 28.871 29.700 -0.245 0.000 0.752 299 E HN 0.605 nan 8.360 nan 0.000 0.466 300 G N 1.058 109.567 108.800 -0.485 0.000 2.402 300 G HA2 -0.304 3.634 3.960 -0.035 0.000 0.216 300 G HA3 -0.304 3.634 3.960 -0.035 0.000 0.216 300 G C 1.621 176.444 174.900 -0.128 0.000 1.162 300 G CA 0.655 45.586 45.100 -0.281 0.000 0.777 300 G HN 0.187 nan 8.290 nan 0.000 0.539 301 Q N 0.559 120.279 119.800 -0.133 0.000 2.135 301 Q HA -0.070 4.249 4.340 -0.035 0.000 0.204 301 Q C 2.392 178.354 176.000 -0.064 0.000 0.981 301 Q CA 1.731 57.481 55.803 -0.088 0.000 0.856 301 Q CB -0.328 28.363 28.738 -0.077 0.000 0.902 301 Q HN 0.490 nan 8.270 nan 0.000 0.425 302 K N -0.656 119.714 120.400 -0.051 0.000 2.063 302 K HA -0.113 4.186 4.320 -0.035 0.000 0.208 302 K C 1.926 178.514 176.600 -0.021 0.000 1.048 302 K CA 1.410 57.684 56.287 -0.021 0.000 0.928 302 K CB -0.197 32.306 32.500 0.005 0.000 0.713 302 K HN 0.239 nan 8.250 nan 0.000 0.442 303 L N -0.016 121.205 121.223 -0.004 0.000 2.056 303 L HA -0.173 4.145 4.340 -0.035 0.000 0.207 303 L C 2.463 179.291 176.870 -0.071 0.000 1.078 303 L CA 1.268 56.104 54.840 -0.007 0.000 0.749 303 L CB -0.384 41.713 42.059 0.063 0.000 0.901 303 L HN 0.156 nan 8.230 nan 0.000 0.433 304 R N 0.070 120.514 120.500 -0.093 0.000 2.081 304 R HA -0.157 4.162 4.340 -0.035 0.000 0.235 304 R C 1.951 178.180 176.300 -0.118 0.000 1.131 304 R CA 1.611 57.622 56.100 -0.149 0.000 0.960 304 R CB -0.419 29.780 30.300 -0.169 0.000 0.856 304 R HN 0.381 nan 8.270 nan 0.000 0.436 305 D N 0.630 120.984 120.400 -0.076 0.000 2.117 305 D HA -0.139 4.480 4.640 -0.035 0.000 0.197 305 D C 1.832 178.100 176.300 -0.053 0.000 0.987 305 D CA 1.555 55.528 54.000 -0.045 0.000 0.829 305 D CB -0.314 40.472 40.800 -0.024 0.000 0.961 305 D HN 0.246 nan 8.370 nan 0.000 0.460 306 A N 0.908 123.671 122.820 -0.095 0.000 1.902 306 A HA -0.246 4.053 4.320 -0.035 0.000 0.217 306 A C 2.158 179.553 177.584 -0.315 0.000 1.181 306 A CA 1.901 53.813 52.037 -0.209 0.000 0.623 306 A CB -0.734 18.125 19.000 -0.235 0.000 0.818 306 A HN 0.275 nan 8.150 nan 0.000 0.443 307 Q N -1.088 118.594 119.800 -0.196 0.000 2.050 307 Q HA -0.250 4.069 4.340 -0.035 0.000 0.202 307 Q C 2.152 178.152 176.000 -0.000 0.000 0.980 307 Q CA 1.663 57.401 55.803 -0.108 0.000 0.840 307 Q CB -0.241 28.432 28.738 -0.108 0.000 0.898 307 Q HN 0.609 nan 8.270 nan 0.000 0.424 308 Q N 0.158 119.947 119.800 -0.017 0.000 2.112 308 Q HA -0.209 4.110 4.340 -0.035 0.000 0.206 308 Q C 1.954 178.017 176.000 0.105 0.000 0.987 308 Q CA 1.702 57.538 55.803 0.056 0.000 0.858 308 Q CB -0.388 28.372 28.738 0.037 0.000 0.905 308 Q HN 0.511 nan 8.270 nan 0.000 0.420 309 M N -0.717 118.943 119.600 0.101 0.000 2.156 309 M HA -0.139 4.320 4.480 -0.035 0.000 0.264 309 M C 1.827 178.275 176.300 0.248 0.000 1.067 309 M CA 1.360 56.753 55.300 0.155 0.000 1.131 309 M CB -0.152 32.541 32.600 0.155 0.000 1.368 309 M HN 0.328 nan 8.290 nan 0.000 0.416 310 H N -0.609 118.516 119.070 0.092 0.000 2.353 310 H HA -0.092 4.443 4.556 -0.035 0.000 0.300 310 H C 2.080 177.480 175.328 0.120 0.000 1.090 310 H CA 1.021 57.140 56.048 0.118 0.000 1.327 310 H CB 0.075 29.929 29.762 0.153 0.000 1.383 310 H HN 0.517 nan 8.280 nan 0.000 0.508 311 A N 1.518 124.490 122.820 0.253 0.000 1.877 311 A HA -0.225 4.074 4.320 -0.035 0.000 0.216 311 A C 2.247 179.907 177.584 0.127 0.000 1.186 311 A CA 1.835 53.984 52.037 0.186 0.000 0.620 311 A CB -0.459 18.660 19.000 0.198 0.000 0.822 311 A HN 0.307 nan 8.150 nan 0.000 0.443 312 K N -0.509 119.966 120.400 0.125 0.000 2.032 312 K HA -0.110 4.189 4.320 -0.035 0.000 0.209 312 K C 1.798 178.431 176.600 0.056 0.000 1.048 312 K CA 1.735 58.075 56.287 0.088 0.000 0.927 312 K CB -0.324 32.230 32.500 0.091 0.000 0.712 312 K HN 0.193 nan 8.250 nan 0.000 0.441 313 V N 1.178 121.131 119.914 0.064 0.000 2.270 313 V HA -0.231 3.868 4.120 -0.035 0.000 0.245 313 V C 2.245 178.331 176.094 -0.014 0.000 1.043 313 V CA 1.590 63.905 62.300 0.024 0.000 1.014 313 V CB -0.474 31.362 31.823 0.022 0.000 0.645 313 V HN 0.380 nan 8.190 nan 0.000 0.447 314 L N 0.535 121.754 121.223 -0.008 0.000 2.013 314 L HA -0.233 4.086 4.340 -0.035 0.000 0.212 314 L C 2.430 179.229 176.870 -0.118 0.000 1.073 314 L CA 2.053 56.842 54.840 -0.086 0.000 0.753 314 L CB -0.879 41.135 42.059 -0.075 0.000 0.890 314 L HN 0.289 nan 8.230 nan 0.000 0.432 315 K N -1.404 118.959 120.400 -0.061 0.000 2.057 315 K HA -0.216 4.083 4.320 -0.035 0.000 0.207 315 K C 2.104 178.660 176.600 -0.073 0.000 1.049 315 K CA 1.763 58.010 56.287 -0.067 0.000 0.931 315 K CB -0.351 32.135 32.500 -0.023 0.000 0.714 315 K HN 0.280 nan 8.250 nan 0.000 0.440 316 M N 1.107 120.677 119.600 -0.051 0.000 2.080 316 M HA -0.151 4.308 4.480 -0.035 0.000 0.260 316 M C 1.958 178.212 176.300 -0.076 0.000 1.068 316 M CA 1.600 56.871 55.300 -0.048 0.000 1.109 316 M CB 0.074 32.658 32.600 -0.027 0.000 1.342 316 M HN -0.031 nan 8.290 nan 0.000 0.405 317 R N -0.219 120.223 120.500 -0.096 0.000 2.092 317 R HA -0.028 4.291 4.340 -0.035 0.000 0.231 317 R C 2.189 178.389 176.300 -0.167 0.000 1.119 317 R CA 1.299 57.325 56.100 -0.122 0.000 0.970 317 R CB -1.051 29.169 30.300 -0.134 0.000 0.864 317 R HN 0.435 nan 8.270 nan 0.000 0.440 318 L N 0.698 121.802 121.223 -0.198 0.000 2.109 318 L HA -0.092 4.227 4.340 -0.035 0.000 0.207 318 L C 2.385 179.141 176.870 -0.191 0.000 1.086 318 L CA 1.239 55.933 54.840 -0.243 0.000 0.760 318 L CB -0.309 41.572 42.059 -0.297 0.000 0.910 318 L HN 0.098 nan 8.230 nan 0.000 0.437 319 K N 0.276 120.594 120.400 -0.137 0.000 2.057 319 K HA -0.136 4.162 4.320 -0.035 0.000 0.207 319 K C 2.214 178.755 176.600 -0.098 0.000 1.049 319 K CA 1.325 57.549 56.287 -0.104 0.000 0.931 319 K CB -0.284 32.171 32.500 -0.074 0.000 0.714 319 K HN 0.262 nan 8.250 nan 0.000 0.440 320 A N 0.704 123.466 122.820 -0.098 0.000 2.024 320 A HA -0.157 4.142 4.320 -0.035 0.000 0.220 320 A C 1.896 179.420 177.584 -0.101 0.000 1.164 320 A CA 1.331 53.315 52.037 -0.088 0.000 0.643 320 A CB -0.235 18.713 19.000 -0.087 0.000 0.806 320 A HN 0.188 nan 8.150 nan 0.000 0.451 321 L N -2.040 119.100 121.223 -0.139 0.000 2.554 321 L HA 0.335 4.654 4.340 -0.035 0.000 0.225 321 L C 1.500 178.273 176.870 -0.160 0.000 1.104 321 L CA 1.297 56.038 54.840 -0.165 0.000 0.866 321 L CB 0.048 41.963 42.059 -0.240 0.000 1.047 321 L HN 0.663 nan 8.230 nan 0.000 0.468 322 G N -0.886 107.830 108.800 -0.140 0.000 2.132 322 G HA2 -0.230 3.709 3.960 -0.035 0.000 0.228 322 G HA3 -0.230 3.709 3.960 -0.035 0.000 0.228 322 G C 0.424 175.243 174.900 -0.136 0.000 1.000 322 G CA 0.187 45.225 45.100 -0.104 0.000 0.693 322 G HN 0.091 nan 8.290 nan 0.000 0.515 323 M N 0.453 119.921 119.600 -0.220 0.000 2.226 323 M HA 0.274 4.733 4.480 -0.035 0.000 0.324 323 M C -1.778 174.450 176.300 -0.121 0.000 1.112 323 M CA -2.035 53.105 55.300 -0.267 0.000 1.176 323 M CB -0.106 32.274 32.600 -0.366 0.000 1.430 323 M HN 0.026 nan 8.290 nan 0.000 0.462 324 P HA 0.276 nan 4.420 nan 0.000 0.231 324 P C -0.623 176.665 177.300 -0.020 0.000 1.811 324 P CA -0.006 63.093 63.100 -0.003 0.000 1.051 324 P CB -0.569 31.171 31.700 0.066 0.000 1.951 325 I N 3.019 123.557 120.570 -0.053 0.000 2.330 325 I HA 0.299 4.448 4.170 -0.035 0.000 0.289 325 I C -0.566 175.507 176.117 -0.073 0.000 1.001 325 I CA -1.343 59.923 61.300 -0.058 0.000 1.193 325 I CB 0.963 38.913 38.000 -0.083 0.000 1.345 325 I HN -0.127 nan 8.210 nan 0.000 0.461 326 I N 6.536 127.056 120.570 -0.084 0.000 2.416 326 I HA 0.279 4.428 4.170 -0.035 0.000 0.288 326 I C -0.180 175.801 176.117 -0.227 0.000 1.051 326 I CA 0.018 61.212 61.300 -0.176 0.000 1.375 326 I CB 0.455 38.348 38.000 -0.178 0.000 1.407 326 I HN 0.574 nan 8.210 nan 0.000 0.516 327 D N 5.311 125.542 120.400 -0.282 0.000 2.446 327 D HA 0.266 4.885 4.640 -0.035 0.000 0.251 327 D C 0.273 176.458 176.300 -0.192 0.000 1.137 327 D CA -0.391 53.503 54.000 -0.176 0.000 0.890 327 D CB 0.302 41.061 40.800 -0.067 0.000 1.071 327 D HN 0.459 nan 8.370 nan 0.000 0.528 328 H N 1.712 120.837 119.070 0.091 0.000 2.519 328 H HA 0.336 4.872 4.556 -0.033 0.000 0.289 328 H C 1.462 176.946 175.328 0.260 0.000 1.040 328 H CA 0.262 56.401 56.048 0.152 0.000 1.165 328 H CB 0.765 30.616 29.762 0.148 0.000 1.462 328 H HN 0.587 nan 8.280 nan 0.000 0.555 329 G N 1.125 110.094 108.800 0.281 0.000 2.147 329 G HA2 -0.324 3.615 3.960 -0.035 0.000 0.244 329 G HA3 -0.324 3.615 3.960 -0.035 0.000 0.244 329 G C 0.446 175.630 174.900 0.474 0.000 1.005 329 G CA 0.438 45.731 45.100 0.321 0.000 0.713 329 G HN 0.574 nan 8.290 nan 0.000 0.515 330 S N -1.486 114.419 115.700 0.342 0.000 2.776 330 S HA 0.672 5.121 4.470 -0.035 0.000 0.306 330 S C 1.016 175.753 174.600 0.227 0.000 1.114 330 S CA 0.286 58.664 58.200 0.297 0.000 0.973 330 S CB 0.826 63.925 63.200 -0.169 0.000 1.250 330 S HN 1.038 nan 8.310 nan 0.000 0.549 331 H N -1.074 118.103 119.070 0.179 0.000 2.551 331 H HA 0.462 4.996 4.556 -0.036 0.000 0.266 331 H C 0.100 175.473 175.328 0.075 0.000 0.977 331 H CA -0.121 55.983 56.048 0.093 0.000 1.163 331 H CB -0.475 29.285 29.762 -0.003 0.000 1.381 331 H HN 0.361 nan 8.280 nan 0.000 0.581 332 I N 1.963 122.324 120.570 -0.348 0.000 2.371 332 I HA 0.092 4.241 4.170 -0.035 0.000 0.290 332 I C -0.545 175.558 176.117 -0.022 0.000 1.028 332 I CA -0.673 60.519 61.300 -0.180 0.000 1.345 332 I CB 1.723 39.556 38.000 -0.278 0.000 1.407 332 I HN 0.073 nan 8.210 nan 0.000 0.501 333 V N 8.888 128.841 119.914 0.064 0.000 2.266 333 V HA 0.291 4.390 4.120 -0.035 0.000 0.271 333 V C -2.286 173.877 176.094 0.116 0.000 1.032 333 V CA -1.505 60.849 62.300 0.089 0.000 0.806 333 V CB 0.740 32.635 31.823 0.120 0.000 1.052 333 V HN 0.561 nan 8.190 nan 0.000 0.449 334 P HA 0.366 nan 4.420 nan 0.000 0.292 334 P C -0.715 176.613 177.300 0.046 0.000 1.287 334 P CA -0.386 62.733 63.100 0.032 0.000 0.800 334 P CB 2.003 33.704 31.700 0.002 0.000 0.945 335 V N 4.832 124.787 119.914 0.068 0.000 2.334 335 V HA 0.156 4.255 4.120 -0.035 0.000 0.281 335 V C 0.385 176.519 176.094 0.067 0.000 1.016 335 V CA -0.788 61.554 62.300 0.070 0.000 0.832 335 V CB 1.730 33.627 31.823 0.124 0.000 0.999 335 V HN 0.272 nan 8.190 nan 0.000 0.439 336 V N 6.585 126.535 119.914 0.059 0.000 2.455 336 V HA 0.208 4.307 4.120 -0.035 0.000 0.273 336 V C 1.007 177.165 176.094 0.106 0.000 1.045 336 V CA 0.031 62.371 62.300 0.066 0.000 0.976 336 V CB 1.196 33.047 31.823 0.046 0.000 0.993 336 V HN 0.669 nan 8.190 nan 0.000 0.475 337 I N 3.257 123.897 120.570 0.117 0.000 2.927 337 I HA 0.222 4.371 4.170 -0.035 0.000 0.268 337 I C 1.963 178.139 176.117 0.099 0.000 1.153 337 I CA 1.429 62.819 61.300 0.151 0.000 1.459 337 I CB -0.976 37.134 38.000 0.185 0.000 1.149 337 I HN 0.924 nan 8.210 nan 0.000 0.443 338 G N 1.964 110.809 108.800 0.075 0.000 2.136 338 G HA2 -0.258 3.681 3.960 -0.035 0.000 0.242 338 G HA3 -0.258 3.681 3.960 -0.035 0.000 0.242 338 G C -0.063 174.863 174.900 0.043 0.000 0.989 338 G CA 0.549 45.679 45.100 0.050 0.000 0.682 338 G HN 0.503 nan 8.290 nan 0.000 0.522 339 D N -1.481 118.956 120.400 0.062 0.000 2.804 339 D HA 0.468 5.087 4.640 -0.035 0.000 0.209 339 D C -1.193 175.158 176.300 0.085 0.000 1.314 339 D CA -0.785 53.252 54.000 0.062 0.000 0.894 339 D CB 1.523 42.355 40.800 0.055 0.000 1.615 339 D HN -0.089 nan 8.370 nan 0.000 0.571 340 P HA -0.093 nan 4.420 nan 0.000 0.219 340 P C 1.296 178.648 177.300 0.087 0.000 1.150 340 P CA 0.521 63.669 63.100 0.081 0.000 0.814 340 P CB 0.362 32.110 31.700 0.081 0.000 0.787 341 V N -0.126 119.843 119.914 0.092 0.000 2.453 341 V HA -0.197 3.902 4.120 -0.035 0.000 0.247 341 V C 2.744 178.900 176.094 0.103 0.000 1.048 341 V CA 1.612 63.968 62.300 0.092 0.000 1.049 341 V CB -1.648 30.226 31.823 0.084 0.000 0.672 341 V HN 0.232 nan 8.190 nan 0.000 0.457 342 H N 0.529 119.609 119.070 0.018 0.000 2.395 342 H HA -0.115 4.420 4.556 -0.035 0.000 0.299 342 H C 2.423 177.762 175.328 0.018 0.000 1.070 342 H CA 1.869 57.918 56.048 0.002 0.000 1.356 342 H CB 0.163 29.914 29.762 -0.018 0.000 1.401 342 H HN 0.419 nan 8.280 nan 0.000 0.524 343 T N 0.782 115.397 114.554 0.102 0.000 2.699 343 T HA -0.176 4.153 4.350 -0.035 0.000 0.268 343 T C 1.987 176.702 174.700 0.026 0.000 1.036 343 T CA 1.529 63.668 62.100 0.065 0.000 1.147 343 T CB -0.054 68.859 68.868 0.074 0.000 0.862 343 T HN 0.328 nan 8.240 nan 0.000 0.446 344 K N 0.786 121.205 120.400 0.031 0.000 2.057 344 K HA -0.009 4.290 4.320 -0.035 0.000 0.207 344 K C 2.560 179.157 176.600 -0.005 0.000 1.049 344 K CA 1.129 57.434 56.287 0.030 0.000 0.931 344 K CB -0.282 32.252 32.500 0.056 0.000 0.714 344 K HN 0.304 nan 8.250 nan 0.000 0.440 345 A N 0.552 123.334 122.820 -0.064 0.000 1.873 345 A HA -0.106 4.193 4.320 -0.035 0.000 0.215 345 A C 2.229 179.743 177.584 -0.117 0.000 1.186 345 A CA 1.452 53.423 52.037 -0.110 0.000 0.616 345 A CB -0.671 18.203 19.000 -0.209 0.000 0.823 345 A HN 0.162 nan 8.150 nan 0.000 0.442 346 V N -0.247 119.562 119.914 -0.175 0.000 2.343 346 V HA -0.217 3.881 4.120 -0.035 0.000 0.247 346 V C 2.884 179.007 176.094 0.049 0.000 1.051 346 V CA 2.402 64.657 62.300 -0.074 0.000 1.036 346 V CB -0.525 31.271 31.823 -0.045 0.000 0.654 346 V HN 0.699 nan 8.190 nan 0.000 0.451 347 S N -0.602 115.120 115.700 0.037 0.000 2.368 347 S HA -0.209 4.240 4.470 -0.035 0.000 0.224 347 S C 1.758 176.391 174.600 0.055 0.000 1.029 347 S CA 1.733 59.967 58.200 0.056 0.000 0.988 347 S CB -0.392 62.830 63.200 0.036 0.000 0.838 347 S HN 0.639 nan 8.310 nan 0.000 0.462 348 D N 1.052 121.473 120.400 0.035 0.000 2.104 348 D HA -0.090 4.529 4.640 -0.035 0.000 0.194 348 D C 1.990 178.324 176.300 0.055 0.000 0.994 348 D CA 1.288 55.307 54.000 0.032 0.000 0.830 348 D CB -0.421 40.403 40.800 0.040 0.000 0.959 348 D HN 0.407 nan 8.370 nan 0.000 0.452 349 M N -0.069 119.573 119.600 0.070 0.000 2.082 349 M HA -0.158 4.301 4.480 -0.035 0.000 0.258 349 M C 2.209 178.628 176.300 0.198 0.000 1.069 349 M CA 1.107 56.474 55.300 0.112 0.000 1.102 349 M CB -0.125 32.543 32.600 0.113 0.000 1.336 349 M HN 0.017 nan 8.290 nan 0.000 0.404 350 L N -0.547 120.809 121.223 0.221 0.000 2.083 350 L HA -0.249 4.070 4.340 -0.035 0.000 0.209 350 L C 2.315 179.337 176.870 0.253 0.000 1.083 350 L CA 1.025 56.046 54.840 0.303 0.000 0.752 350 L CB -0.410 41.785 42.059 0.227 0.000 0.899 350 L HN 0.405 nan 8.230 nan 0.000 0.433 351 L N -0.811 120.479 121.223 0.111 0.000 2.013 351 L HA -0.169 4.150 4.340 -0.035 0.000 0.204 351 L C 2.823 179.727 176.870 0.057 0.000 1.081 351 L CA 1.773 56.599 54.840 -0.024 0.000 0.751 351 L CB -0.247 41.607 42.059 -0.341 0.000 0.901 351 L HN 0.374 nan 8.230 nan 0.000 0.440 352 S N -1.516 114.243 115.700 0.099 0.000 2.423 352 S HA -0.152 4.297 4.470 -0.035 0.000 0.231 352 S C 1.323 175.991 174.600 0.114 0.000 1.014 352 S CA 1.237 59.594 58.200 0.263 0.000 0.965 352 S CB -0.317 63.061 63.200 0.298 0.000 0.785 352 S HN 0.430 nan 8.310 nan 0.000 0.495 353 D N -0.203 120.192 120.400 -0.008 0.000 2.327 353 D HA 0.167 4.786 4.640 -0.035 0.000 0.205 353 D C 0.231 176.202 176.300 -0.548 0.000 0.989 353 D CA 0.734 54.549 54.000 -0.308 0.000 0.873 353 D CB 0.046 40.568 40.800 -0.463 0.000 0.955 353 D HN 0.618 nan 8.370 nan 0.000 0.515 354 Y N -1.493 118.885 120.300 0.129 0.000 2.728 354 Y HA 0.322 4.851 4.550 -0.035 0.000 0.256 354 Y C 1.457 177.449 175.900 0.153 0.000 1.112 354 Y CA -0.245 57.933 58.100 0.130 0.000 1.240 354 Y CB 0.787 39.324 38.460 0.127 0.000 1.337 354 Y HN -0.074 nan 8.280 nan 0.000 0.559 355 G N 1.229 110.187 108.800 0.264 0.000 2.258 355 G HA2 -0.273 3.666 3.960 -0.035 0.000 0.274 355 G HA3 -0.273 3.666 3.960 -0.035 0.000 0.274 355 G C -0.269 174.802 174.900 0.285 0.000 1.021 355 G CA 0.543 45.794 45.100 0.252 0.000 0.798 355 G HN 0.168 nan 8.290 nan 0.000 0.507 356 V N 0.600 120.702 119.914 0.313 0.000 2.370 356 V HA 0.508 4.607 4.120 -0.035 0.000 0.279 356 V C -0.112 176.185 176.094 0.337 0.000 1.029 356 V CA -1.029 61.500 62.300 0.382 0.000 0.870 356 V CB 1.461 33.491 31.823 0.346 0.000 0.984 356 V HN 0.336 nan 8.190 nan 0.000 0.451 357 Y N 5.696 126.122 120.300 0.210 0.000 2.369 357 Y HA 0.677 5.206 4.550 -0.035 0.000 0.337 357 Y C -0.561 175.407 175.900 0.113 0.000 0.961 357 Y CA -1.322 56.818 58.100 0.066 0.000 1.186 357 Y CB 1.614 40.050 38.460 -0.039 0.000 1.139 357 Y HN 0.367 nan 8.280 nan 0.000 0.494 358 V N 7.874 127.664 119.914 -0.206 0.000 2.501 358 V HA 0.314 4.413 4.120 -0.035 0.000 0.277 358 V C -0.876 175.029 176.094 -0.316 0.000 1.004 358 V CA -0.523 61.526 62.300 -0.418 0.000 0.862 358 V CB 1.166 32.711 31.823 -0.463 0.000 1.035 358 V HN 0.825 nan 8.190 nan 0.000 0.448 359 Q N 8.641 128.208 119.800 -0.387 0.000 2.315 359 Q HA 0.288 4.607 4.340 -0.035 0.000 0.289 359 Q C -2.304 173.648 176.000 -0.079 0.000 1.044 359 Q CA -0.707 55.051 55.803 -0.075 0.000 0.920 359 Q CB 1.060 29.784 28.738 -0.023 0.000 1.214 359 Q HN 0.564 nan 8.270 nan 0.000 0.392 360 P HA 0.087 nan 4.420 nan 0.000 0.276 360 P C -1.016 176.288 177.300 0.007 0.000 1.243 360 P CA 0.154 63.253 63.100 -0.001 0.000 0.768 360 P CB 0.502 32.224 31.700 0.036 0.000 0.856 361 I N 4.654 125.217 120.570 -0.011 0.000 2.315 361 I HA 0.251 4.400 4.170 -0.035 0.000 0.291 361 I C 0.880 177.014 176.117 0.027 0.000 1.006 361 I CA 0.006 61.306 61.300 -0.000 0.000 1.265 361 I CB 0.643 38.626 38.000 -0.028 0.000 1.387 361 I HN 0.413 nan 8.210 nan 0.000 0.475 362 N N 5.723 124.448 118.700 0.042 0.000 3.091 362 N HA 0.415 5.134 4.740 -0.035 0.000 0.329 362 N C -0.767 174.801 175.510 0.096 0.000 1.430 362 N CA -0.862 52.236 53.050 0.080 0.000 0.755 362 N CB 0.271 38.813 38.487 0.092 0.000 1.626 362 N HN 0.233 nan 8.380 nan 0.000 0.614 363 F N 0.783 120.733 119.950 0.000 0.000 2.529 363 F HA 0.359 4.865 4.527 -0.036 0.000 0.365 363 F C -1.660 174.135 175.800 -0.008 0.000 1.102 363 F CA -1.502 56.494 58.000 -0.007 0.000 1.271 363 F CB 0.913 39.909 39.000 -0.006 0.000 1.120 363 F HN 0.455 nan 8.300 nan 0.000 0.579 364 P HA 0.121 nan 4.420 nan 0.000 0.263 364 P C 0.636 177.621 177.300 -0.524 0.000 1.448 364 P CA 0.267 62.638 63.100 -1.214 0.000 0.983 364 P CB 0.258 31.223 31.700 -1.225 0.000 1.481 365 T N -0.806 113.596 114.554 -0.253 0.000 2.904 365 T HA 0.041 4.369 4.350 -0.035 0.000 0.267 365 T C 1.042 175.686 174.700 -0.092 0.000 1.059 365 T CA 1.043 63.059 62.100 -0.141 0.000 1.137 365 T CB -0.207 68.620 68.868 -0.067 0.000 0.879 365 T HN 0.090 nan 8.240 nan 0.000 0.467 366 V N -2.077 117.812 119.914 -0.043 0.000 3.078 366 V HA 0.663 4.762 4.120 -0.035 0.000 0.311 366 V C -3.289 172.880 176.094 0.125 0.000 1.138 366 V CA -3.382 58.928 62.300 0.016 0.000 1.007 366 V CB 1.887 33.723 31.823 0.021 0.000 1.045 366 V HN -0.217 nan 8.190 nan 0.000 0.432 367 P HA 0.305 nan 4.420 nan 0.000 0.268 367 P C -0.491 176.905 177.300 0.159 0.000 1.205 367 P CA -0.114 63.105 63.100 0.199 0.000 0.771 367 P CB 0.285 32.034 31.700 0.081 0.000 0.858 368 R N 1.792 122.354 120.500 0.103 0.000 2.640 368 R HA 0.276 4.595 4.340 -0.035 0.000 0.270 368 R C 1.515 177.816 176.300 0.002 0.000 1.024 368 R CA 1.314 57.412 56.100 -0.003 0.000 1.085 368 R CB -0.644 29.556 30.300 -0.167 0.000 0.963 368 R HN 0.883 nan 8.270 nan 0.000 0.426 369 G N 0.789 109.596 108.800 0.012 0.000 2.217 369 G HA2 -0.327 3.612 3.960 -0.035 0.000 0.246 369 G HA3 -0.327 3.612 3.960 -0.035 0.000 0.246 369 G C 0.643 175.558 174.900 0.025 0.000 0.990 369 G CA 0.576 45.682 45.100 0.011 0.000 0.627 369 G HN 0.699 nan 8.290 nan 0.000 0.522 370 T N -0.941 113.635 114.554 0.037 0.000 3.228 370 T HA 0.546 4.875 4.350 -0.035 0.000 0.278 370 T C 0.361 175.087 174.700 0.043 0.000 1.014 370 T CA 0.557 62.678 62.100 0.036 0.000 0.904 370 T CB 0.602 69.486 68.868 0.027 0.000 1.110 370 T HN 0.300 nan 8.240 nan 0.000 0.541 371 E N 2.585 122.817 120.200 0.054 0.000 2.437 371 E HA 0.393 4.722 4.350 -0.035 0.000 0.263 371 E C 0.566 177.195 176.600 0.049 0.000 1.030 371 E CA 0.272 56.706 56.400 0.055 0.000 0.934 371 E CB 0.419 30.159 29.700 0.067 0.000 0.943 371 E HN 0.748 nan 8.360 nan 0.000 0.444 372 R N 1.058 121.577 120.500 0.030 0.000 2.728 372 R HA 0.475 4.793 4.340 -0.035 0.000 0.274 372 R C -1.347 174.932 176.300 -0.034 0.000 1.030 372 R CA -0.928 55.183 56.100 0.017 0.000 0.876 372 R CB 0.629 30.935 30.300 0.009 0.000 1.259 372 R HN 0.319 nan 8.270 nan 0.000 0.468 373 L N 1.057 122.238 121.223 -0.070 0.000 2.325 373 L HA 0.575 4.894 4.340 -0.035 0.000 0.279 373 L C 0.139 176.825 176.870 -0.305 0.000 1.054 373 L CA -0.802 53.888 54.840 -0.251 0.000 0.804 373 L CB 1.373 43.239 42.059 -0.322 0.000 1.200 373 L HN 0.598 nan 8.230 nan 0.000 0.436 374 R N 2.901 123.151 120.500 -0.416 0.000 2.487 374 R HA 0.371 4.689 4.340 -0.035 0.000 0.288 374 R C -1.453 174.678 176.300 -0.281 0.000 1.394 374 R CA -0.549 55.401 56.100 -0.250 0.000 1.155 374 R CB 0.545 30.770 30.300 -0.126 0.000 1.156 374 R HN 0.320 nan 8.270 nan 0.000 0.553 375 F N 1.824 121.764 119.950 -0.017 0.000 2.443 375 F HA 0.174 4.679 4.527 -0.036 0.000 0.353 375 F C 1.163 177.028 175.800 0.108 0.000 1.101 375 F CA 0.113 58.133 58.000 0.032 0.000 1.226 375 F CB 1.758 40.709 39.000 -0.082 0.000 1.140 375 F HN 0.344 nan 8.300 nan 0.000 0.557 376 T N 1.517 116.284 114.554 0.355 0.000 3.401 376 T HA 0.317 4.646 4.350 -0.035 0.000 0.341 376 T C -2.844 172.032 174.700 0.292 0.000 1.674 376 T CA -2.159 60.148 62.100 0.344 0.000 1.600 376 T CB 0.120 69.202 68.868 0.356 0.000 0.974 376 T HN 0.165 nan 8.240 nan 0.000 0.672 377 P HA 0.202 nan 4.420 nan 0.000 0.267 377 P C 0.148 177.634 177.300 0.311 0.000 1.205 377 P CA 0.226 63.454 63.100 0.213 0.000 0.765 377 P CB 1.000 32.907 31.700 0.345 0.000 0.828 378 S N 3.346 119.328 115.700 0.470 0.000 2.766 378 S HA 0.574 5.023 4.470 -0.035 0.000 0.307 378 S C -1.955 172.768 174.600 0.205 0.000 1.121 378 S CA -1.727 56.672 58.200 0.331 0.000 0.980 378 S CB 1.134 64.521 63.200 0.310 0.000 1.159 378 S HN 0.081 nan 8.310 nan 0.000 0.546 379 P HA -0.043 nan 4.420 nan 0.000 0.221 379 P C 1.404 178.729 177.300 0.041 0.000 1.145 379 P CA 1.095 64.116 63.100 -0.133 0.000 0.795 379 P CB -0.353 31.307 31.700 -0.066 0.000 0.775 380 V N -5.090 114.863 119.914 0.065 0.000 3.541 380 V HA 0.060 4.159 4.120 -0.035 0.000 0.267 380 V C 0.680 176.721 176.094 -0.089 0.000 1.213 380 V CA 0.568 62.867 62.300 -0.002 0.000 1.149 380 V CB -1.917 29.875 31.823 -0.051 0.000 0.822 380 V HN 0.074 nan 8.190 nan 0.000 0.462 381 H N 3.221 122.362 119.070 0.117 0.000 2.855 381 H HA 0.282 4.817 4.556 -0.035 0.000 0.238 381 H C 0.310 175.709 175.328 0.118 0.000 1.847 381 H CA -0.299 55.766 56.048 0.029 0.000 1.368 381 H CB -0.414 29.297 29.762 -0.084 0.000 1.758 381 H HN 0.680 nan 8.280 nan 0.000 0.546 382 D N 0.821 121.298 120.400 0.128 0.000 2.335 382 D HA -0.126 4.493 4.640 -0.035 0.000 0.236 382 D C 1.369 177.588 176.300 -0.135 0.000 1.297 382 D CA -0.416 53.584 54.000 -0.000 0.000 0.906 382 D CB 1.024 41.864 40.800 0.068 0.000 1.164 382 D HN 0.175 nan 8.370 nan 0.000 0.469 383 L N -0.759 120.360 121.223 -0.172 0.000 2.127 383 L HA -0.178 4.141 4.340 -0.035 0.000 0.211 383 L C 2.262 179.125 176.870 -0.013 0.000 1.089 383 L CA 1.570 56.344 54.840 -0.109 0.000 0.757 383 L CB -1.104 40.916 42.059 -0.065 0.000 0.899 383 L HN 0.440 nan 8.230 nan 0.000 0.434 384 K N 0.099 120.508 120.400 0.015 0.000 2.031 384 K HA -0.177 4.122 4.320 -0.035 0.000 0.205 384 K C 2.155 178.806 176.600 0.085 0.000 1.049 384 K CA 0.910 57.224 56.287 0.044 0.000 0.939 384 K CB -0.139 32.385 32.500 0.040 0.000 0.717 384 K HN 0.029 nan 8.250 nan 0.000 0.438 385 Q N 0.668 120.536 119.800 0.113 0.000 2.045 385 Q HA -0.108 4.211 4.340 -0.035 0.000 0.206 385 Q C 1.823 178.042 176.000 0.365 0.000 0.991 385 Q CA 1.936 57.871 55.803 0.220 0.000 0.851 385 Q CB -0.265 28.582 28.738 0.183 0.000 0.911 385 Q HN 0.365 nan 8.270 nan 0.000 0.418 386 I N 0.344 121.095 120.570 0.302 0.000 2.163 386 I HA -0.287 3.862 4.170 -0.035 0.000 0.243 386 I C 2.037 178.191 176.117 0.062 0.000 1.085 386 I CA 1.494 62.924 61.300 0.217 0.000 1.347 386 I CB -0.454 37.604 38.000 0.096 0.000 1.044 386 I HN 0.286 nan 8.210 nan 0.000 0.408 387 D N 1.037 121.473 120.400 0.060 0.000 2.123 387 D HA -0.150 4.469 4.640 -0.035 0.000 0.196 387 D C 2.180 178.518 176.300 0.064 0.000 0.992 387 D CA 1.645 55.669 54.000 0.040 0.000 0.833 387 D CB -0.345 40.483 40.800 0.047 0.000 0.954 387 D HN 0.316 nan 8.370 nan 0.000 0.455 388 G N 0.736 109.595 108.800 0.100 0.000 2.459 388 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.217 388 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.217 388 G C 1.645 176.589 174.900 0.073 0.000 1.183 388 G CA 1.083 46.247 45.100 0.107 0.000 0.776 388 G HN 0.393 nan 8.290 nan 0.000 0.552 389 L N 1.470 122.717 121.223 0.039 0.000 2.046 389 L HA -0.056 4.262 4.340 -0.035 0.000 0.208 389 L C 2.992 179.695 176.870 -0.280 0.000 1.077 389 L CA 2.331 57.049 54.840 -0.204 0.000 0.747 389 L CB -0.542 41.115 42.059 -0.670 0.000 0.896 389 L HN 0.218 nan 8.230 nan 0.000 0.432 390 V N -3.173 116.601 119.914 -0.234 0.000 2.358 390 V HA -0.279 3.819 4.120 -0.035 0.000 0.246 390 V C 2.644 178.638 176.094 -0.168 0.000 1.047 390 V CA 1.999 64.149 62.300 -0.251 0.000 1.035 390 V CB -1.501 30.193 31.823 -0.216 0.000 0.658 390 V HN 0.616 nan 8.190 nan 0.000 0.452 391 H N 1.413 120.389 119.070 -0.157 0.000 2.390 391 H HA -0.120 4.414 4.556 -0.035 0.000 0.298 391 H C 2.300 177.519 175.328 -0.181 0.000 1.106 391 H CA 2.339 58.315 56.048 -0.120 0.000 1.297 391 H CB -0.200 29.526 29.762 -0.060 0.000 1.375 391 H HN 0.555 nan 8.280 nan 0.000 0.509 392 A N 0.848 123.624 122.820 -0.073 0.000 1.873 392 A HA -0.119 4.180 4.320 -0.035 0.000 0.215 392 A C 2.734 180.103 177.584 -0.359 0.000 1.186 392 A CA 1.462 53.272 52.037 -0.379 0.000 0.616 392 A CB -0.505 18.269 19.000 -0.377 0.000 0.823 392 A HN 0.364 nan 8.150 nan 0.000 0.442 393 M N -0.518 118.929 119.600 -0.256 0.000 2.175 393 M HA -0.130 4.329 4.480 -0.035 0.000 0.264 393 M C 1.898 178.121 176.300 -0.129 0.000 1.063 393 M CA 1.909 57.086 55.300 -0.204 0.000 1.119 393 M CB -0.868 31.503 32.600 -0.381 0.000 1.377 393 M HN 0.548 nan 8.290 nan 0.000 0.415 394 D N 1.202 121.499 120.400 -0.172 0.000 2.078 394 D HA -0.135 4.484 4.640 -0.035 0.000 0.193 394 D C 2.030 178.326 176.300 -0.006 0.000 0.990 394 D CA 1.372 55.302 54.000 -0.116 0.000 0.827 394 D CB -0.219 40.462 40.800 -0.198 0.000 0.975 394 D HN 0.260 nan 8.370 nan 0.000 0.451 395 L N -0.217 120.980 121.223 -0.042 0.000 2.129 395 L HA -0.186 4.133 4.340 -0.035 0.000 0.212 395 L C 2.555 179.492 176.870 0.112 0.000 1.087 395 L CA 0.441 55.305 54.840 0.039 0.000 0.757 395 L CB -0.490 41.605 42.059 0.059 0.000 0.896 395 L HN 0.229 nan 8.230 nan 0.000 0.434 396 L N -1.023 120.270 121.223 0.117 0.000 2.034 396 L HA -0.294 4.025 4.340 -0.035 0.000 0.217 396 L C 1.597 178.595 176.870 0.213 0.000 1.077 396 L CA 2.159 57.143 54.840 0.240 0.000 0.769 396 L CB -0.376 41.916 42.059 0.389 0.000 0.890 396 L HN 0.403 nan 8.230 nan 0.000 0.435 397 W N -1.603 119.706 121.300 0.015 0.000 1.197 397 W HA 0.449 5.088 4.660 -0.035 0.000 0.197 397 W C 0.737 177.263 176.519 0.012 0.000 0.758 397 W CA 0.099 57.450 57.345 0.010 0.000 1.092 397 W CB -0.208 29.241 29.460 -0.019 0.000 0.854 397 W HN 0.244 nan 8.180 nan 0.000 0.413 398 A N 0.000 122.886 122.820 0.110 0.000 2.254 398 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 398 A CA 0.000 52.071 52.037 0.057 0.000 0.836 398 A CB 0.000 19.045 19.000 0.076 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486