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_B 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 IFNGTLAKAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLLWAR 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 0.000 176.059 176.300 -0.401 0.000 1.140 1 M CA 0.000 55.130 55.300 -0.283 0.000 0.988 1 M CB 0.000 32.385 32.600 -0.359 0.000 1.302 2 D N 2.913 123.145 120.400 -0.280 0.000 2.479 2 D HA 0.346 4.992 4.640 0.011 0.000 0.218 2 D C 0.627 176.840 176.300 -0.145 0.000 1.131 2 D CA 0.063 53.961 54.000 -0.170 0.000 0.916 2 D CB 0.436 41.198 40.800 -0.062 0.000 1.022 2 D HN 0.443 nan 8.370 nan 0.000 0.515 3 Y N 1.768 122.073 120.300 0.008 0.000 2.193 3 Y HA -0.252 4.299 4.550 0.002 0.000 0.285 3 Y C 2.111 178.018 175.900 0.012 0.000 1.166 3 Y CA 1.063 59.169 58.100 0.010 0.000 1.181 3 Y CB -0.379 38.087 38.460 0.009 0.000 0.976 3 Y HN 0.457 nan 8.280 nan 0.000 0.520 4 N N 0.058 118.854 118.700 0.161 0.000 2.166 4 N HA -0.164 4.583 4.740 0.011 0.000 0.186 4 N C 1.938 177.484 175.510 0.060 0.000 1.019 4 N CA 1.185 54.292 53.050 0.096 0.000 0.856 4 N CB -0.656 37.877 38.487 0.077 0.000 0.993 4 N HN 0.308 nan 8.380 nan 0.000 0.426 5 L N 1.534 122.779 121.223 0.037 0.000 1.989 5 L HA -0.146 4.200 4.340 0.011 0.000 0.211 5 L C 2.304 179.188 176.870 0.023 0.000 1.071 5 L CA 1.758 56.608 54.840 0.018 0.000 0.749 5 L CB -0.784 41.271 42.059 -0.006 0.000 0.890 5 L HN 0.137 nan 8.230 nan 0.000 0.431 6 A N -0.743 122.091 122.820 0.023 0.000 1.908 6 A HA -0.182 4.145 4.320 0.011 0.000 0.218 6 A C 2.253 179.866 177.584 0.048 0.000 1.181 6 A CA 1.993 54.047 52.037 0.030 0.000 0.627 6 A CB -0.904 18.113 19.000 0.029 0.000 0.818 6 A HN 0.513 nan 8.150 nan 0.000 0.445 7 L N -0.519 120.742 121.223 0.065 0.000 1.994 7 L HA -0.216 4.131 4.340 0.011 0.000 0.208 7 L C 2.238 179.141 176.870 0.056 0.000 1.071 7 L CA 1.652 56.530 54.840 0.064 0.000 0.745 7 L CB -0.833 41.268 42.059 0.070 0.000 0.892 7 L HN 0.322 nan 8.230 nan 0.000 0.431 8 D N 0.276 120.707 120.400 0.051 0.000 2.123 8 D HA -0.186 4.460 4.640 0.011 0.000 0.196 8 D C 2.186 178.515 176.300 0.048 0.000 0.992 8 D CA 1.269 55.298 54.000 0.049 0.000 0.833 8 D CB -0.093 40.730 40.800 0.038 0.000 0.954 8 D HN 0.287 nan 8.370 nan 0.000 0.455 9 K N 0.569 120.992 120.400 0.038 0.000 2.032 9 K HA -0.088 4.239 4.320 0.011 0.000 0.209 9 K C 2.172 178.796 176.600 0.040 0.000 1.048 9 K CA 1.281 57.589 56.287 0.034 0.000 0.927 9 K CB -0.126 32.389 32.500 0.025 0.000 0.712 9 K HN 0.035 nan 8.250 nan 0.000 0.441 10 A N 1.209 124.054 122.820 0.043 0.000 1.933 10 A HA -0.139 4.188 4.320 0.011 0.000 0.218 10 A C 2.103 179.715 177.584 0.046 0.000 1.175 10 A CA 1.286 53.349 52.037 0.043 0.000 0.628 10 A CB -0.528 18.498 19.000 0.044 0.000 0.814 10 A HN 0.182 nan 8.150 nan 0.000 0.444 11 I N -1.087 119.517 120.570 0.055 0.000 2.233 11 I HA -0.244 3.933 4.170 0.011 0.000 0.243 11 I C 2.734 178.876 176.117 0.041 0.000 1.093 11 I CA 1.655 62.990 61.300 0.059 0.000 1.380 11 I CB -0.310 37.743 38.000 0.089 0.000 1.067 11 I HN 0.377 nan 8.210 nan 0.000 0.413 12 Q N 1.670 121.525 119.800 0.092 0.000 2.112 12 Q HA -0.281 4.066 4.340 0.011 0.000 0.206 12 Q C 2.032 178.089 176.000 0.095 0.000 0.987 12 Q CA 1.904 57.787 55.803 0.133 0.000 0.858 12 Q CB -0.268 28.521 28.738 0.085 0.000 0.905 12 Q HN 0.262 nan 8.270 nan 0.000 0.420 13 K N -0.617 119.818 120.400 0.059 0.000 2.113 13 K HA -0.147 4.179 4.320 0.011 0.000 0.208 13 K C 1.859 178.489 176.600 0.050 0.000 1.047 13 K CA 1.420 57.736 56.287 0.049 0.000 0.928 13 K CB -0.171 32.354 32.500 0.041 0.000 0.716 13 K HN 0.299 nan 8.250 nan 0.000 0.446 14 L N -0.275 120.965 121.223 0.029 0.000 2.027 14 L HA -0.203 4.144 4.340 0.011 0.000 0.206 14 L C 2.483 179.376 176.870 0.037 0.000 1.074 14 L CA 1.102 55.956 54.840 0.024 0.000 0.745 14 L CB -0.709 41.355 42.059 0.008 0.000 0.898 14 L HN 0.324 nan 8.230 nan 0.000 0.433 15 H N 0.166 119.293 119.070 0.095 0.000 2.353 15 H HA -0.137 4.426 4.556 0.011 0.000 0.300 15 H C 1.796 177.142 175.328 0.030 0.000 1.090 15 H CA 1.553 57.623 56.048 0.037 0.000 1.327 15 H CB -0.240 29.485 29.762 -0.061 0.000 1.383 15 H HN 0.389 nan 8.280 nan 0.000 0.508 16 D N 0.870 121.353 120.400 0.139 0.000 2.218 16 D HA -0.108 4.539 4.640 0.011 0.000 0.204 16 D C 1.456 177.790 176.300 0.056 0.000 0.976 16 D CA 0.806 54.852 54.000 0.077 0.000 0.853 16 D CB -0.220 40.611 40.800 0.052 0.000 0.939 16 D HN 0.572 nan 8.370 nan 0.000 0.481 17 E N -0.184 120.052 120.200 0.060 0.000 2.479 17 E HA 0.216 4.572 4.350 0.011 0.000 0.193 17 E C 0.997 177.634 176.600 0.061 0.000 1.049 17 E CA 0.120 56.545 56.400 0.042 0.000 0.870 17 E CB 0.306 30.028 29.700 0.037 0.000 0.944 17 E HN 0.194 nan 8.360 nan 0.000 0.492 18 G N 3.004 111.856 108.800 0.088 0.000 2.283 18 G HA2 -0.354 3.612 3.960 0.011 0.000 0.280 18 G HA3 -0.354 3.612 3.960 0.011 0.000 0.280 18 G C 0.729 175.698 174.900 0.114 0.000 1.029 18 G CA 0.968 46.131 45.100 0.105 0.000 0.840 18 G HN 0.461 nan 8.290 nan 0.000 0.505 19 R N -1.383 119.188 120.500 0.119 0.000 2.535 19 R HA 0.312 4.658 4.340 0.011 0.000 0.323 19 R C 0.635 176.982 176.300 0.078 0.000 0.979 19 R CA -0.637 55.528 56.100 0.107 0.000 1.120 19 R CB 0.289 30.666 30.300 0.128 0.000 1.306 19 R HN 0.361 nan 8.270 nan 0.000 0.540 20 Y N 3.124 123.395 120.300 -0.048 0.000 2.650 20 Y HA 0.077 4.633 4.550 0.010 0.000 0.331 20 Y C -0.193 175.664 175.900 -0.072 0.000 1.165 20 Y CA -0.009 58.010 58.100 -0.136 0.000 1.473 20 Y CB 0.517 38.800 38.460 -0.295 0.000 1.224 20 Y HN 0.025 nan 8.280 nan 0.000 0.533 21 R N 4.209 124.399 120.500 -0.517 0.000 2.297 21 R HA 0.326 4.672 4.340 0.011 0.000 0.308 21 R C -0.613 175.397 176.300 -0.483 0.000 1.029 21 R CA -0.528 55.369 56.100 -0.338 0.000 0.929 21 R CB 0.899 31.071 30.300 -0.213 0.000 1.046 21 R HN 0.588 nan 8.270 nan 0.000 0.461 22 T N 4.234 118.699 114.554 -0.147 0.000 2.758 22 T HA 0.339 4.696 4.350 0.011 0.000 0.285 22 T C -0.272 174.454 174.700 0.043 0.000 0.981 22 T CA -0.503 61.547 62.100 -0.083 0.000 0.965 22 T CB 0.272 69.199 68.868 0.099 0.000 0.927 22 T HN 0.162 nan 8.240 nan 0.000 0.448 23 F N 2.535 122.503 119.950 0.029 0.000 2.406 23 F HA 0.421 4.954 4.527 0.011 0.000 0.327 23 F C 0.621 176.443 175.800 0.035 0.000 1.153 23 F CA -1.803 56.215 58.000 0.029 0.000 1.218 23 F CB 0.297 39.309 39.000 0.021 0.000 1.215 23 F HN 0.273 nan 8.300 nan 0.000 0.570 24 I N 1.989 122.681 120.570 0.203 0.000 2.355 24 I HA 0.120 4.296 4.170 0.011 0.000 0.288 24 I C -0.263 175.877 176.117 0.039 0.000 0.999 24 I CA -1.001 60.295 61.300 -0.008 0.000 1.163 24 I CB 0.845 38.549 38.000 -0.493 0.000 1.316 24 I HN 0.386 nan 8.210 nan 0.000 0.454 25 D N 8.124 128.635 120.400 0.186 0.000 2.336 25 D HA 0.383 5.029 4.640 0.011 0.000 0.249 25 D C -0.281 176.128 176.300 0.182 0.000 1.213 25 D CA -0.022 54.074 54.000 0.160 0.000 0.870 25 D CB 0.446 41.340 40.800 0.156 0.000 1.076 25 D HN 0.511 nan 8.370 nan 0.000 0.483 26 I N -0.517 120.099 120.570 0.077 0.000 3.002 26 I HA 0.639 4.816 4.170 0.011 0.000 0.310 26 I C -0.879 175.267 176.117 0.049 0.000 1.087 26 I CA -0.896 60.447 61.300 0.073 0.000 1.017 26 I CB 2.422 40.424 38.000 0.002 0.000 1.226 26 I HN 0.053 nan 8.210 nan 0.000 0.443 27 E N 2.962 123.193 120.200 0.053 0.000 2.373 27 E HA 0.364 4.721 4.350 0.011 0.000 0.251 27 E C -1.282 175.344 176.600 0.043 0.000 0.923 27 E CA -0.731 55.694 56.400 0.042 0.000 0.798 27 E CB 1.688 31.416 29.700 0.047 0.000 1.303 27 E HN 0.477 nan 8.360 nan 0.000 0.412 28 R N 1.790 122.295 120.500 0.008 0.000 2.585 28 R HA 0.002 4.349 4.340 0.011 0.000 0.275 28 R C 0.222 176.628 176.300 0.176 0.000 1.018 28 R CA 0.367 56.452 56.100 -0.025 0.000 1.072 28 R CB 0.543 30.657 30.300 -0.311 0.000 0.953 28 R HN 0.501 nan 8.270 nan 0.000 0.419 29 E N 3.332 123.678 120.200 0.243 0.000 1.963 29 E HA -0.021 4.336 4.350 0.011 0.000 0.274 29 E C -0.381 176.419 176.600 0.332 0.000 1.061 29 E CA -0.462 56.086 56.400 0.247 0.000 0.847 29 E CB 0.512 30.306 29.700 0.156 0.000 1.083 29 E HN 0.151 nan 8.360 nan 0.000 0.402 30 K N 2.802 123.340 120.400 0.230 0.000 2.491 30 K HA -0.080 4.247 4.320 0.011 0.000 0.279 30 K C 0.672 177.167 176.600 -0.175 0.000 1.026 30 K CA 1.492 57.719 56.287 -0.101 0.000 1.070 30 K CB 0.377 32.838 32.500 -0.065 0.000 0.887 30 K HN 0.847 nan 8.250 nan 0.000 0.481 31 G N 2.564 111.138 108.800 -0.376 0.000 2.175 31 G HA2 -0.273 3.694 3.960 0.011 0.000 0.244 31 G HA3 -0.273 3.694 3.960 0.011 0.000 0.244 31 G C 0.379 175.207 174.900 -0.120 0.000 0.982 31 G CA 0.453 45.416 45.100 -0.227 0.000 0.641 31 G HN 0.908 nan 8.290 nan 0.000 0.527 32 A N -0.551 122.252 122.820 -0.028 0.000 2.630 32 A HA 0.689 5.016 4.320 0.011 0.000 0.287 32 A C 0.385 178.092 177.584 0.204 0.000 1.040 32 A CA -0.321 51.760 52.037 0.072 0.000 0.971 32 A CB 0.282 19.328 19.000 0.078 0.000 1.241 32 A HN 0.535 nan 8.150 nan 0.000 0.558 33 F N 1.013 120.927 119.950 -0.060 0.000 2.635 33 F HA 0.166 4.699 4.527 0.011 0.000 0.379 33 F C -1.495 174.213 175.800 -0.154 0.000 1.094 33 F CA -0.598 57.344 58.000 -0.096 0.000 1.300 33 F CB 0.228 39.169 39.000 -0.098 0.000 1.035 33 F HN 0.141 nan 8.300 nan 0.000 0.581 34 P HA 0.071 nan 4.420 nan 0.000 0.254 34 P C -0.152 177.100 177.300 -0.081 0.000 1.620 34 P CA -0.185 62.803 63.100 -0.187 0.000 1.050 34 P CB 0.169 31.583 31.700 -0.477 0.000 1.539 35 K N 1.078 121.493 120.400 0.026 0.000 2.326 35 K HA 0.539 4.866 4.320 0.011 0.000 0.275 35 K C -0.322 176.314 176.600 0.060 0.000 1.018 35 K CA -0.208 56.118 56.287 0.065 0.000 0.962 35 K CB 0.409 32.963 32.500 0.089 0.000 0.953 35 K HN 0.069 nan 8.250 nan 0.000 0.475 36 A N 3.032 125.897 122.820 0.075 0.000 2.594 36 A HA 0.286 4.612 4.320 0.011 0.000 0.291 36 A C -1.655 175.993 177.584 0.108 0.000 1.105 36 A CA -0.764 51.315 52.037 0.071 0.000 0.694 36 A CB 1.568 20.591 19.000 0.038 0.000 1.291 36 A HN 0.726 nan 8.150 nan 0.000 0.410 37 Q N 0.710 120.572 119.800 0.103 0.000 2.303 37 Q HA 0.409 4.756 4.340 0.011 0.000 0.257 37 Q C -1.398 174.707 176.000 0.175 0.000 0.941 37 Q CA -0.431 55.443 55.803 0.117 0.000 0.931 37 Q CB 0.916 29.698 28.738 0.075 0.000 1.215 37 Q HN 0.706 nan 8.270 nan 0.000 0.437 38 W N 5.655 126.945 121.300 -0.017 0.000 2.331 38 W HA 0.341 5.007 4.660 0.011 0.000 0.306 38 W C -1.093 175.408 176.519 -0.029 0.000 1.162 38 W CA -1.007 56.309 57.345 -0.048 0.000 1.232 38 W CB 0.804 30.224 29.460 -0.066 0.000 1.235 38 W HN 0.570 nan 8.180 nan 0.000 0.479 39 N N 7.019 125.680 118.700 -0.066 0.000 2.602 39 N HA 0.139 4.886 4.740 0.011 0.000 0.238 39 N C 0.003 175.190 175.510 -0.538 0.000 1.084 39 N CA -0.170 52.730 53.050 -0.250 0.000 0.952 39 N CB 0.402 38.859 38.487 -0.049 0.000 1.244 39 N HN 0.335 nan 8.380 nan 0.000 0.512 40 R N 1.790 121.700 120.500 -0.983 0.000 2.623 40 R HA 0.060 4.407 4.340 0.011 0.000 0.271 40 R C -1.241 174.856 176.300 -0.337 0.000 1.043 40 R CA -1.035 54.464 56.100 -1.003 0.000 1.083 40 R CB 0.147 29.823 30.300 -1.041 0.000 0.974 40 R HN 0.279 nan 8.270 nan 0.000 0.436 41 P HA -0.189 nan 4.420 nan 0.000 0.222 41 P C 0.340 177.606 177.300 -0.055 0.000 1.142 41 P CA 1.349 64.437 63.100 -0.019 0.000 0.788 41 P CB 0.031 31.769 31.700 0.064 0.000 0.767 42 D N -2.029 118.307 120.400 -0.107 0.000 2.325 42 D HA 0.116 4.762 4.640 0.011 0.000 0.225 42 D C 1.417 177.657 176.300 -0.099 0.000 1.096 42 D CA 0.321 54.269 54.000 -0.086 0.000 0.844 42 D CB -0.665 40.086 40.800 -0.081 0.000 0.925 42 D HN 0.229 nan 8.370 nan 0.000 0.513 43 G N -0.588 108.139 108.800 -0.121 0.000 2.199 43 G HA2 -0.188 3.778 3.960 0.011 0.000 0.254 43 G HA3 -0.188 3.778 3.960 0.011 0.000 0.254 43 G C 0.688 175.508 174.900 -0.133 0.000 0.982 43 G CA 0.036 45.072 45.100 -0.107 0.000 0.632 43 G HN 0.793 nan 8.290 nan 0.000 0.529 44 G N -0.318 108.373 108.800 -0.181 0.000 2.572 44 G HA2 0.550 4.517 3.960 0.011 0.000 0.261 44 G HA3 0.550 4.517 3.960 0.011 0.000 0.261 44 G C -0.315 174.443 174.900 -0.236 0.000 1.197 44 G CA -0.074 44.915 45.100 -0.185 0.000 0.870 44 G HN 0.366 nan 8.290 nan 0.000 0.548 45 K N -0.102 120.199 120.400 -0.165 0.000 2.292 45 K HA 0.459 4.786 4.320 0.011 0.000 0.257 45 K C -0.318 176.228 176.600 -0.089 0.000 0.940 45 K CA -0.409 55.798 56.287 -0.134 0.000 0.811 45 K CB 2.070 34.531 32.500 -0.064 0.000 1.120 45 K HN 0.537 nan 8.250 nan 0.000 0.428 46 Q N 2.046 121.819 119.800 -0.045 0.000 2.305 46 Q HA 0.257 4.603 4.340 0.011 0.000 0.271 46 Q C -1.261 174.828 176.000 0.148 0.000 1.046 46 Q CA -0.806 55.035 55.803 0.064 0.000 0.798 46 Q CB 1.482 30.289 28.738 0.114 0.000 1.286 46 Q HN 0.529 nan 8.270 nan 0.000 0.435 47 D N 4.004 124.482 120.400 0.130 0.000 2.390 47 D HA 0.330 4.976 4.640 0.011 0.000 0.249 47 D C -0.070 176.340 176.300 0.183 0.000 1.144 47 D CA 0.493 54.577 54.000 0.139 0.000 0.880 47 D CB 0.510 41.375 40.800 0.109 0.000 1.182 47 D HN 0.497 nan 8.370 nan 0.000 0.451 48 I N -1.977 118.705 120.570 0.187 0.000 3.174 48 I HA 0.503 4.679 4.170 0.011 0.000 0.313 48 I C -0.507 175.726 176.117 0.194 0.000 1.155 48 I CA -0.930 60.497 61.300 0.212 0.000 0.977 48 I CB 2.339 40.470 38.000 0.219 0.000 1.248 48 I HN -0.063 nan 8.210 nan 0.000 0.453 49 T N 2.354 117.057 114.554 0.249 0.000 2.770 49 T HA 0.490 4.847 4.350 0.011 0.000 0.283 49 T C -0.279 174.574 174.700 0.254 0.000 0.988 49 T CA -0.501 61.729 62.100 0.217 0.000 0.957 49 T CB 1.569 70.625 68.868 0.314 0.000 0.930 49 T HN 0.397 nan 8.240 nan 0.000 0.443 50 V N 3.694 123.676 119.914 0.113 0.000 2.455 50 V HA 0.167 4.294 4.120 0.011 0.000 0.273 50 V C -0.122 176.000 176.094 0.046 0.000 1.045 50 V CA -0.050 62.327 62.300 0.129 0.000 0.976 50 V CB 0.613 32.453 31.823 0.029 0.000 0.993 50 V HN 1.032 nan 8.190 nan 0.000 0.475 51 W N 2.765 124.110 121.300 0.075 0.000 2.714 51 W HA 0.251 4.917 4.660 0.011 0.000 0.353 51 W C 1.434 177.921 176.519 -0.054 0.000 0.999 51 W CA -0.244 57.135 57.345 0.057 0.000 1.629 51 W CB 0.758 30.329 29.460 0.184 0.000 1.106 51 W HN 0.807 nan 8.180 nan 0.000 0.545 52 C N -2.224 117.069 119.300 -0.011 0.000 3.525 52 C HA 0.657 5.123 4.460 0.011 0.000 0.289 52 C C 1.364 176.303 174.990 -0.084 0.000 1.496 52 C CA -0.180 58.767 59.018 -0.119 0.000 1.804 52 C CB -1.139 26.383 27.740 -0.364 0.000 2.708 52 C HN 0.069 nan 8.230 nan 0.000 0.642 53 G N 0.743 109.514 108.800 -0.049 0.000 2.636 53 G HA2 0.252 4.219 3.960 0.011 0.000 0.246 53 G HA3 0.252 4.219 3.960 0.011 0.000 0.246 53 G C 0.316 175.140 174.900 -0.127 0.000 1.216 53 G CA -0.273 44.779 45.100 -0.081 0.000 0.854 53 G HN 0.647 nan 8.290 nan 0.000 0.572 54 N N -1.088 117.452 118.700 -0.267 0.000 2.205 54 N HA -0.007 4.739 4.740 0.011 0.000 0.201 54 N C -0.154 174.936 175.510 -0.700 0.000 1.128 54 N CA -0.203 52.445 53.050 -0.670 0.000 0.867 54 N CB 0.537 38.756 38.487 -0.446 0.000 0.996 54 N HN 0.461 nan 8.380 nan 0.000 0.503 55 D N 0.349 120.570 120.400 -0.298 0.000 2.688 55 D HA -0.026 4.621 4.640 0.011 0.000 0.228 55 D C 0.611 176.903 176.300 -0.012 0.000 1.116 55 D CA -0.264 53.663 54.000 -0.123 0.000 1.023 55 D CB -0.212 40.574 40.800 -0.022 0.000 1.100 55 D HN 0.109 nan 8.370 nan 0.000 0.487 56 Y N 0.823 121.151 120.300 0.046 0.000 2.298 56 Y HA -0.120 4.436 4.550 0.011 0.000 0.287 56 Y C 1.679 177.591 175.900 0.019 0.000 1.164 56 Y CA 0.979 59.106 58.100 0.044 0.000 1.229 56 Y CB -0.135 38.313 38.460 -0.019 0.000 0.977 56 Y HN 0.393 nan 8.280 nan 0.000 0.538 57 L N -2.016 119.305 121.223 0.163 0.000 2.906 57 L HA 0.378 4.724 4.340 0.011 0.000 0.255 57 L C 1.487 178.428 176.870 0.118 0.000 1.166 57 L CA 0.402 55.304 54.840 0.105 0.000 0.977 57 L CB 0.193 42.285 42.059 0.056 0.000 1.313 57 L HN 0.209 nan 8.230 nan 0.000 0.549 58 G N 0.524 109.414 108.800 0.151 0.000 2.160 58 G HA2 -0.305 3.661 3.960 0.011 0.000 0.251 58 G HA3 -0.305 3.661 3.960 0.011 0.000 0.251 58 G C 0.861 175.864 174.900 0.172 0.000 1.008 58 G CA 0.374 45.607 45.100 0.221 0.000 0.724 58 G HN 0.142 nan 8.290 nan 0.000 0.514 59 M N 0.356 120.044 119.600 0.147 0.000 2.446 59 M HA 0.027 4.513 4.480 0.011 0.000 0.263 59 M C 2.524 178.892 176.300 0.113 0.000 1.066 59 M CA 1.402 56.772 55.300 0.117 0.000 1.087 59 M CB -1.317 31.343 32.600 0.100 0.000 1.406 59 M HN 0.417 nan 8.290 nan 0.000 0.459 60 G N 0.956 109.867 108.800 0.184 0.000 2.498 60 G HA2 -0.209 3.757 3.960 0.011 0.000 0.219 60 G HA3 -0.209 3.757 3.960 0.011 0.000 0.219 60 G C 1.303 176.235 174.900 0.052 0.000 1.119 60 G CA 0.759 45.988 45.100 0.215 0.000 0.766 60 G HN 0.723 nan 8.290 nan 0.000 0.552 61 Q N -1.238 118.446 119.800 -0.194 0.000 2.189 61 Q HA 0.188 4.535 4.340 0.011 0.000 0.223 61 Q C 0.275 176.110 176.000 -0.274 0.000 0.828 61 Q CA -0.587 54.930 55.803 -0.476 0.000 0.967 61 Q CB -0.041 27.979 28.738 -1.197 0.000 1.139 61 Q HN 0.366 nan 8.270 nan 0.000 0.497 62 H N 3.343 122.281 119.070 -0.220 0.000 3.004 62 H HA 0.045 4.607 4.556 0.011 0.000 0.316 62 H C -1.480 173.725 175.328 -0.205 0.000 1.014 62 H CA -0.995 54.912 56.048 -0.236 0.000 1.454 62 H CB 1.499 31.083 29.762 -0.296 0.000 1.472 62 H HN 0.156 nan 8.280 nan 0.000 0.571 63 P HA -0.191 nan 4.420 nan 0.000 0.218 63 P C 1.591 178.899 177.300 0.013 0.000 1.148 63 P CA 1.557 64.587 63.100 -0.116 0.000 0.822 63 P CB 0.058 31.648 31.700 -0.182 0.000 0.784 64 V N -2.822 117.172 119.914 0.134 0.000 2.548 64 V HA -0.123 4.004 4.120 0.011 0.000 0.249 64 V C 2.305 178.401 176.094 0.003 0.000 1.055 64 V CA 1.396 63.721 62.300 0.041 0.000 1.065 64 V CB -1.646 30.165 31.823 -0.021 0.000 0.681 64 V HN -0.085 nan 8.190 nan 0.000 0.462 65 V N 0.692 120.600 119.914 -0.009 0.000 2.270 65 V HA -0.179 3.947 4.120 0.011 0.000 0.245 65 V C 2.654 178.739 176.094 -0.015 0.000 1.043 65 V CA 2.474 64.763 62.300 -0.018 0.000 1.014 65 V CB -0.598 31.218 31.823 -0.012 0.000 0.645 65 V HN 0.499 nan 8.190 nan 0.000 0.447 66 L N 0.142 121.358 121.223 -0.011 0.000 2.093 66 L HA -0.113 4.234 4.340 0.011 0.000 0.208 66 L C 2.731 179.641 176.870 0.066 0.000 1.085 66 L CA 1.406 56.231 54.840 -0.025 0.000 0.755 66 L CB -0.906 41.155 42.059 0.003 0.000 0.904 66 L HN 0.349 nan 8.230 nan 0.000 0.435 67 A N 0.420 123.295 122.820 0.092 0.000 1.902 67 A HA -0.172 4.154 4.320 0.011 0.000 0.217 67 A C 2.577 180.213 177.584 0.086 0.000 1.181 67 A CA 1.811 53.915 52.037 0.113 0.000 0.623 67 A CB -0.697 18.340 19.000 0.061 0.000 0.818 67 A HN 0.389 nan 8.150 nan 0.000 0.443 68 A N -0.539 122.308 122.820 0.046 0.000 1.902 68 A HA -0.116 4.211 4.320 0.011 0.000 0.217 68 A C 2.269 179.862 177.584 0.016 0.000 1.181 68 A CA 1.832 53.895 52.037 0.043 0.000 0.623 68 A CB -0.543 18.478 19.000 0.035 0.000 0.818 68 A HN 0.555 nan 8.150 nan 0.000 0.443 69 M N -1.498 118.079 119.600 -0.039 0.000 2.099 69 M HA -0.121 4.366 4.480 0.011 0.000 0.262 69 M C 2.216 178.453 176.300 -0.106 0.000 1.067 69 M CA 1.409 56.641 55.300 -0.114 0.000 1.124 69 M CB -0.751 31.738 32.600 -0.184 0.000 1.353 69 M HN 0.460 nan 8.290 nan 0.000 0.410 70 H N 0.213 119.266 119.070 -0.028 0.000 2.352 70 H HA -0.139 4.424 4.556 0.011 0.000 0.299 70 H C 1.983 177.298 175.328 -0.022 0.000 1.097 70 H CA 1.695 57.727 56.048 -0.027 0.000 1.311 70 H CB -0.387 29.362 29.762 -0.022 0.000 1.377 70 H HN 0.495 nan 8.280 nan 0.000 0.504 71 E N 0.267 120.538 120.200 0.119 0.000 2.085 71 E HA -0.127 4.230 4.350 0.011 0.000 0.194 71 E C 2.426 179.053 176.600 0.047 0.000 0.994 71 E CA 1.005 57.451 56.400 0.077 0.000 0.801 71 E CB 0.014 29.763 29.700 0.082 0.000 0.743 71 E HN 0.420 nan 8.360 nan 0.000 0.453 72 A N 0.694 123.511 122.820 -0.004 0.000 1.898 72 A HA -0.143 4.183 4.320 0.011 0.000 0.216 72 A C 2.142 179.641 177.584 -0.141 0.000 1.181 72 A CA 0.902 52.855 52.037 -0.139 0.000 0.620 72 A CB -0.606 18.174 19.000 -0.367 0.000 0.819 72 A HN 0.164 nan 8.150 nan 0.000 0.442 73 L N -0.538 120.630 121.223 -0.092 0.000 2.043 73 L HA -0.219 4.127 4.340 0.011 0.000 0.212 73 L C 2.610 179.464 176.870 -0.027 0.000 1.075 73 L CA 1.481 56.284 54.840 -0.062 0.000 0.752 73 L CB -0.545 41.498 42.059 -0.028 0.000 0.891 73 L HN 0.323 nan 8.230 nan 0.000 0.432 74 E N -0.154 120.048 120.200 0.003 0.000 2.152 74 E HA -0.115 4.242 4.350 0.011 0.000 0.192 74 E C 2.187 178.797 176.600 0.016 0.000 0.983 74 E CA 1.234 57.642 56.400 0.014 0.000 0.818 74 E CB -0.079 29.636 29.700 0.026 0.000 0.758 74 E HN 0.469 nan 8.360 nan 0.000 0.467 75 A N 0.463 123.297 122.820 0.023 0.000 1.903 75 A HA -0.041 4.285 4.320 0.011 0.000 0.213 75 A C 2.108 179.716 177.584 0.040 0.000 1.185 75 A CA 1.650 53.718 52.037 0.053 0.000 0.628 75 A CB 0.114 19.186 19.000 0.120 0.000 0.830 75 A HN 0.177 nan 8.150 nan 0.000 0.446 76 V N -5.388 114.523 119.914 -0.004 0.000 3.382 76 V HA 0.603 4.730 4.120 0.011 0.000 0.296 76 V C 0.787 176.861 176.094 -0.034 0.000 1.529 76 V CA 0.508 62.804 62.300 -0.007 0.000 1.048 76 V CB -0.644 31.176 31.823 -0.005 0.000 0.878 76 V HN 1.804 nan 8.190 nan 0.000 0.442 77 G N 0.509 109.281 108.800 -0.047 0.000 2.610 77 G HA2 0.237 4.203 3.960 0.011 0.000 0.304 77 G HA3 0.237 4.203 3.960 0.011 0.000 0.304 77 G C 0.664 175.528 174.900 -0.061 0.000 1.309 77 G CA -0.122 44.953 45.100 -0.041 0.000 0.906 77 G HN 1.368 nan 8.290 nan 0.000 0.521 78 A N -0.842 121.951 122.820 -0.046 0.000 1.930 78 A HA 0.607 4.934 4.320 0.011 0.000 0.215 78 A C 1.703 179.255 177.584 -0.053 0.000 1.176 78 A CA 2.472 54.479 52.037 -0.051 0.000 0.632 78 A CB -0.497 18.481 19.000 -0.038 0.000 0.819 78 A HN 2.453 nan 8.150 nan 0.000 0.445 79 G N -2.332 106.446 108.800 -0.037 0.000 3.022 79 G HA2 0.415 4.382 3.960 0.011 0.000 0.284 79 G HA3 0.415 4.382 3.960 0.011 0.000 0.284 79 G C 0.691 175.589 174.900 -0.003 0.000 1.375 79 G CA 0.701 45.789 45.100 -0.020 0.000 0.902 79 G HN 0.502 nan 8.290 nan 0.000 0.538 80 S N -2.116 113.601 115.700 0.028 0.000 2.458 80 S HA 0.327 4.804 4.470 0.011 0.000 0.223 80 S C 1.910 176.521 174.600 0.019 0.000 1.019 80 S CA 1.263 59.494 58.200 0.052 0.000 0.937 80 S CB 0.060 63.321 63.200 0.101 0.000 0.788 80 S HN 2.558 nan 8.310 nan 0.000 0.511 81 G N 0.050 108.853 108.800 0.005 0.000 2.159 81 G HA2 0.109 4.076 3.960 0.011 0.000 0.256 81 G HA3 0.109 4.076 3.960 0.011 0.000 0.256 81 G C 0.401 175.293 174.900 -0.013 0.000 0.977 81 G CA -0.070 45.028 45.100 -0.003 0.000 0.652 81 G HN 1.505 nan 8.290 nan 0.000 0.531 82 G N -1.674 107.111 108.800 -0.025 0.000 2.559 82 G HA2 0.802 4.769 3.960 0.011 0.000 0.291 82 G HA3 0.802 4.769 3.960 0.011 0.000 0.291 82 G C -0.121 174.727 174.900 -0.088 0.000 1.424 82 G CA 0.711 45.782 45.100 -0.048 0.000 0.786 82 G HN 1.399 nan 8.290 nan 0.000 0.485 83 T N -1.200 113.289 114.554 -0.109 0.000 2.766 83 T HA 0.291 4.648 4.350 0.011 0.000 0.295 83 T C 1.469 176.038 174.700 -0.219 0.000 1.024 83 T CA -0.339 61.651 62.100 -0.183 0.000 1.018 83 T CB 1.148 69.902 68.868 -0.190 0.000 1.002 83 T HN 0.380 nan 8.240 nan 0.000 0.532 84 R N 0.907 121.216 120.500 -0.318 0.000 2.139 84 R HA -0.122 4.225 4.340 0.011 0.000 0.243 84 R C 2.156 178.372 176.300 -0.139 0.000 1.145 84 R CA 1.751 57.697 56.100 -0.256 0.000 0.976 84 R CB -1.379 28.768 30.300 -0.255 0.000 0.866 84 R HN 0.813 nan 8.270 nan 0.000 0.449 85 N N 0.553 119.172 118.700 -0.135 0.000 2.251 85 N HA -0.026 4.720 4.740 0.011 0.000 0.181 85 N C 0.361 175.822 175.510 -0.082 0.000 1.019 85 N CA 0.692 53.685 53.050 -0.094 0.000 0.862 85 N CB 0.255 38.674 38.487 -0.112 0.000 0.992 85 N HN 0.083 nan 8.380 nan 0.000 0.429 86 I N 1.359 121.874 120.570 -0.091 0.000 2.318 86 I HA 0.106 4.282 4.170 0.011 0.000 0.285 86 I C 0.433 176.517 176.117 -0.055 0.000 1.127 86 I CA -0.108 61.154 61.300 -0.062 0.000 1.243 86 I CB 0.069 38.038 38.000 -0.052 0.000 1.498 86 I HN 0.307 nan 8.210 nan 0.000 0.535 87 S N 2.240 117.912 115.700 -0.047 0.000 2.769 87 S HA -0.214 4.262 4.470 0.011 0.000 0.264 87 S C 1.354 175.930 174.600 -0.039 0.000 1.288 87 S CA 0.916 59.097 58.200 -0.032 0.000 1.378 87 S CB -1.982 61.208 63.200 -0.018 0.000 1.702 87 S HN 0.762 nan 8.310 nan 0.000 0.656 88 G N 0.735 109.487 108.800 -0.080 0.000 2.920 88 G HA2 0.366 4.332 3.960 0.011 0.000 0.208 88 G HA3 0.366 4.332 3.960 0.011 0.000 0.208 88 G C 0.256 175.027 174.900 -0.214 0.000 1.159 88 G CA 0.720 45.750 45.100 -0.116 0.000 0.784 88 G HN 0.690 nan 8.290 nan 0.000 0.535 89 T N 1.652 116.119 114.554 -0.146 0.000 2.723 89 T HA 0.457 4.814 4.350 0.011 0.000 0.297 89 T C 0.440 175.165 174.700 0.042 0.000 0.925 89 T CA -0.099 61.921 62.100 -0.132 0.000 1.030 89 T CB 1.069 69.890 68.868 -0.077 0.000 0.905 89 T HN 0.287 nan 8.240 nan 0.000 0.502 90 T N -0.087 114.611 114.554 0.240 0.000 2.942 90 T HA 0.685 5.042 4.350 0.011 0.000 0.289 90 T C 1.629 176.476 174.700 0.245 0.000 1.044 90 T CA -0.525 61.759 62.100 0.308 0.000 1.023 90 T CB 1.535 70.673 68.868 0.450 0.000 1.123 90 T HN 0.325 nan 8.240 nan 0.000 0.512 91 A N 0.300 123.182 122.820 0.103 0.000 1.986 91 A HA -0.027 4.299 4.320 0.011 0.000 0.220 91 A C 1.884 179.410 177.584 -0.097 0.000 1.171 91 A CA 1.427 53.432 52.037 -0.053 0.000 0.640 91 A CB -1.475 17.412 19.000 -0.188 0.000 0.811 91 A HN 0.912 nan 8.150 nan 0.000 0.451 92 Y N -0.550 119.747 120.300 -0.004 0.000 2.207 92 Y HA -0.256 4.301 4.550 0.011 0.000 0.287 92 Y C 2.498 178.319 175.900 -0.132 0.000 1.156 92 Y CA 2.020 60.063 58.100 -0.096 0.000 1.182 92 Y CB -0.660 37.698 38.460 -0.170 0.000 0.979 92 Y HN 0.529 nan 8.280 nan 0.000 0.521 93 H N -1.008 118.149 119.070 0.144 0.000 2.363 93 H HA -0.039 4.524 4.556 0.011 0.000 0.301 93 H C 2.249 177.597 175.328 0.033 0.000 1.074 93 H CA 1.355 57.450 56.048 0.078 0.000 1.354 93 H CB -0.082 29.720 29.762 0.067 0.000 1.397 93 H HN 0.114 nan 8.280 nan 0.000 0.516 94 R N 0.641 121.225 120.500 0.140 0.000 2.083 94 R HA -0.096 4.251 4.340 0.011 0.000 0.237 94 R C 2.336 178.641 176.300 0.007 0.000 1.137 94 R CA 1.329 57.461 56.100 0.054 0.000 0.951 94 R CB -0.186 30.128 30.300 0.023 0.000 0.851 94 R HN 0.353 nan 8.270 nan 0.000 0.434 95 R N 0.505 120.992 120.500 -0.020 0.000 2.073 95 R HA -0.145 4.202 4.340 0.011 0.000 0.234 95 R C 2.431 178.702 176.300 -0.048 0.000 1.134 95 R CA 1.275 57.345 56.100 -0.051 0.000 0.952 95 R CB -0.562 29.688 30.300 -0.084 0.000 0.850 95 R HN 0.130 nan 8.270 nan 0.000 0.433 96 L N 1.678 122.882 121.223 -0.031 0.000 2.017 96 L HA -0.173 4.174 4.340 0.011 0.000 0.208 96 L C 1.786 178.613 176.870 -0.071 0.000 1.073 96 L CA 1.862 56.669 54.840 -0.054 0.000 0.745 96 L CB -0.292 41.748 42.059 -0.033 0.000 0.894 96 L HN 0.115 nan 8.230 nan 0.000 0.432 97 E N -0.265 119.920 120.200 -0.024 0.000 2.077 97 E HA -0.217 4.140 4.350 0.011 0.000 0.193 97 E C 2.206 178.771 176.600 -0.060 0.000 0.989 97 E CA 1.181 57.562 56.400 -0.033 0.000 0.800 97 E CB -0.375 29.334 29.700 0.016 0.000 0.746 97 E HN 0.687 nan 8.360 nan 0.000 0.452 98 A N 1.222 124.013 122.820 -0.049 0.000 1.902 98 A HA -0.268 4.059 4.320 0.011 0.000 0.217 98 A C 2.078 179.609 177.584 -0.088 0.000 1.181 98 A CA 1.796 53.799 52.037 -0.056 0.000 0.623 98 A CB -0.458 18.514 19.000 -0.045 0.000 0.818 98 A HN 0.166 nan 8.150 nan 0.000 0.443 99 E N 0.216 120.351 120.200 -0.109 0.000 2.058 99 E HA -0.167 4.189 4.350 0.011 0.000 0.194 99 E C 1.717 178.194 176.600 -0.206 0.000 0.997 99 E CA 1.658 57.970 56.400 -0.145 0.000 0.801 99 E CB -0.358 29.249 29.700 -0.154 0.000 0.746 99 E HN 0.666 nan 8.360 nan 0.000 0.450 100 I N 0.211 120.630 120.570 -0.252 0.000 2.202 100 I HA -0.253 3.924 4.170 0.011 0.000 0.242 100 I C 2.427 178.416 176.117 -0.214 0.000 1.091 100 I CA 0.954 62.037 61.300 -0.362 0.000 1.368 100 I CB -0.494 37.169 38.000 -0.560 0.000 1.058 100 I HN 0.183 nan 8.210 nan 0.000 0.410 101 A N 1.210 123.958 122.820 -0.120 0.000 1.892 101 A HA -0.195 4.132 4.320 0.011 0.000 0.218 101 A C 2.452 180.006 177.584 -0.050 0.000 1.188 101 A CA 2.206 54.220 52.037 -0.037 0.000 0.631 101 A CB -1.564 17.424 19.000 -0.019 0.000 0.822 101 A HN 0.477 nan 8.150 nan 0.000 0.447 102 G N -0.478 108.269 108.800 -0.088 0.000 2.422 102 G HA2 -0.132 3.835 3.960 0.011 0.000 0.218 102 G HA3 -0.132 3.835 3.960 0.011 0.000 0.218 102 G C 1.491 176.311 174.900 -0.134 0.000 1.146 102 G CA 1.155 46.202 45.100 -0.089 0.000 0.769 102 G HN 0.511 nan 8.290 nan 0.000 0.547 103 L N 0.023 121.112 121.223 -0.224 0.000 2.042 103 L HA -0.063 4.283 4.340 0.011 0.000 0.210 103 L C 2.168 178.777 176.870 -0.435 0.000 1.076 103 L CA 1.769 56.398 54.840 -0.353 0.000 0.749 103 L CB -0.372 41.394 42.059 -0.489 0.000 0.893 103 L HN 0.287 nan 8.230 nan 0.000 0.432 104 H N 0.105 119.055 119.070 -0.199 0.000 2.529 104 H HA 0.213 4.776 4.556 0.011 0.000 0.277 104 H C 0.116 175.389 175.328 -0.091 0.000 1.004 104 H CA 0.269 56.141 56.048 -0.293 0.000 1.167 104 H CB 0.162 29.631 29.762 -0.488 0.000 1.445 104 H HN 0.457 nan 8.280 nan 0.000 0.554 105 Q N 0.702 120.518 119.800 0.027 0.000 2.451 105 Q HA -0.168 4.178 4.340 0.011 0.000 0.305 105 Q C -0.402 175.663 176.000 0.109 0.000 1.345 105 Q CA 0.756 56.593 55.803 0.057 0.000 0.854 105 Q CB -1.049 27.732 28.738 0.072 0.000 1.162 105 Q HN 0.339 nan 8.270 nan 0.000 0.440 106 K N 0.038 120.503 120.400 0.108 0.000 2.295 106 K HA 0.345 4.672 4.320 0.011 0.000 0.239 106 K C 1.091 177.736 176.600 0.075 0.000 0.991 106 K CA -0.639 55.722 56.287 0.124 0.000 0.845 106 K CB 0.896 33.501 32.500 0.174 0.000 1.197 106 K HN 0.073 nan 8.250 nan 0.000 0.441 107 E N 0.525 120.766 120.200 0.069 0.000 2.110 107 E HA -0.101 4.256 4.350 0.011 0.000 0.193 107 E C 0.206 176.827 176.600 0.035 0.000 0.988 107 E CA 1.040 57.467 56.400 0.045 0.000 0.804 107 E CB 0.218 29.945 29.700 0.044 0.000 0.745 107 E HN 0.554 nan 8.360 nan 0.000 0.458 108 A N -0.137 122.711 122.820 0.047 0.000 2.566 108 A HA 0.795 5.122 4.320 0.011 0.000 0.292 108 A C -1.503 176.112 177.584 0.051 0.000 1.112 108 A CA -0.203 51.855 52.037 0.035 0.000 0.707 108 A CB 1.884 20.900 19.000 0.028 0.000 1.302 108 A HN 0.101 nan 8.150 nan 0.000 0.409 109 A N -0.403 122.439 122.820 0.036 0.000 2.556 109 A HA 0.813 5.140 4.320 0.011 0.000 0.294 109 A C -1.928 175.692 177.584 0.061 0.000 1.091 109 A CA -0.425 51.649 52.037 0.062 0.000 0.704 109 A CB 1.576 20.570 19.000 -0.009 0.000 1.300 109 A HN 1.873 nan 8.150 nan 0.000 0.406 110 L N 1.383 122.685 121.223 0.130 0.000 2.438 110 L HA 0.658 5.005 4.340 0.011 0.000 0.270 110 L C -1.262 175.713 176.870 0.176 0.000 0.972 110 L CA -0.347 54.532 54.840 0.065 0.000 0.831 110 L CB 1.985 44.027 42.059 -0.028 0.000 1.273 110 L HN 0.492 nan 8.230 nan 0.000 0.405 111 V N 5.603 125.589 119.914 0.120 0.000 2.439 111 V HA 0.501 4.628 4.120 0.011 0.000 0.282 111 V C -0.294 175.824 176.094 0.041 0.000 1.039 111 V CA -0.126 62.293 62.300 0.199 0.000 0.913 111 V CB 1.201 33.145 31.823 0.201 0.000 0.983 111 V HN 0.556 nan 8.190 nan 0.000 0.460 112 F N 1.493 121.577 119.950 0.223 0.000 2.613 112 F HA 0.357 4.890 4.527 0.011 0.000 0.342 112 F C 1.498 177.345 175.800 0.079 0.000 1.066 112 F CA -0.447 57.655 58.000 0.169 0.000 1.002 112 F CB 1.852 40.948 39.000 0.160 0.000 1.319 112 F HN 0.469 nan 8.300 nan 0.000 0.495 113 S N -1.042 114.809 115.700 0.251 0.000 2.561 113 S HA 0.173 4.650 4.470 0.011 0.000 0.225 113 S C 0.168 174.701 174.600 -0.111 0.000 0.977 113 S CA 0.484 58.754 58.200 0.117 0.000 0.926 113 S CB -0.740 62.562 63.200 0.171 0.000 0.769 113 S HN 0.694 nan 8.310 nan 0.000 0.533 114 S N -1.469 114.221 115.700 -0.016 0.000 2.578 114 S HA 0.726 5.203 4.470 0.011 0.000 0.272 114 S C 0.507 175.094 174.600 -0.021 0.000 1.145 114 S CA -0.457 57.651 58.200 -0.154 0.000 0.835 114 S CB 0.798 63.902 63.200 -0.160 0.000 1.104 114 S HN 0.423 nan 8.310 nan 0.000 0.458 115 A N 0.854 123.626 122.820 -0.079 0.000 1.972 115 A HA 0.029 4.355 4.320 0.011 0.000 0.219 115 A C 1.742 179.289 177.584 -0.062 0.000 1.169 115 A CA 1.859 53.830 52.037 -0.109 0.000 0.635 115 A CB -1.380 17.513 19.000 -0.179 0.000 0.810 115 A HN 1.132 nan 8.150 nan 0.000 0.446 116 Y N 1.950 122.197 120.300 -0.088 0.000 2.053 116 Y HA -0.316 4.241 4.550 0.011 0.000 0.277 116 Y C 2.344 178.202 175.900 -0.071 0.000 1.159 116 Y CA 2.423 60.508 58.100 -0.025 0.000 1.125 116 Y CB -0.368 38.104 38.460 0.020 0.000 0.969 116 Y HN 0.413 nan 8.280 nan 0.000 0.492 117 N N 0.373 119.215 118.700 0.237 0.000 2.104 117 N HA -0.228 4.519 4.740 0.011 0.000 0.190 117 N C 2.014 177.333 175.510 -0.317 0.000 1.024 117 N CA 1.397 54.513 53.050 0.110 0.000 0.853 117 N CB -0.748 37.876 38.487 0.228 0.000 1.008 117 N HN 0.511 nan 8.380 nan 0.000 0.424 118 A N 2.235 124.703 122.820 -0.586 0.000 1.892 118 A HA -0.193 4.133 4.320 0.011 0.000 0.218 118 A C 2.155 179.379 177.584 -0.600 0.000 1.188 118 A CA 1.522 52.832 52.037 -1.212 0.000 0.631 118 A CB -0.535 18.117 19.000 -0.579 0.000 0.822 118 A HN 0.243 nan 8.150 nan 0.000 0.447 119 N N -0.092 118.423 118.700 -0.309 0.000 2.106 119 N HA -0.142 4.605 4.740 0.011 0.000 0.188 119 N C 1.561 176.932 175.510 -0.232 0.000 1.029 119 N CA 1.514 54.458 53.050 -0.177 0.000 0.848 119 N CB -0.464 37.928 38.487 -0.158 0.000 1.007 119 N HN 0.541 nan 8.380 nan 0.000 0.423 120 D N 0.807 121.046 120.400 -0.269 0.000 2.084 120 D HA -0.038 4.609 4.640 0.011 0.000 0.194 120 D C 1.721 177.956 176.300 -0.110 0.000 0.990 120 D CA 1.300 55.184 54.000 -0.193 0.000 0.826 120 D CB -0.124 40.596 40.800 -0.134 0.000 0.971 120 D HN 0.184 nan 8.370 nan 0.000 0.453 121 A N -0.332 122.425 122.820 -0.104 0.000 1.877 121 A HA -0.143 4.184 4.320 0.011 0.000 0.216 121 A C 2.424 180.011 177.584 0.006 0.000 1.186 121 A CA 2.455 54.497 52.037 0.009 0.000 0.620 121 A CB -0.960 18.120 19.000 0.134 0.000 0.822 121 A HN 0.346 nan 8.150 nan 0.000 0.443 122 T N 0.494 115.004 114.554 -0.074 0.000 2.732 122 T HA -0.044 4.313 4.350 0.011 0.000 0.261 122 T C 1.857 176.542 174.700 -0.025 0.000 1.040 122 T CA 1.446 63.560 62.100 0.022 0.000 1.145 122 T CB -0.440 68.494 68.868 0.109 0.000 0.866 122 T HN 0.339 nan 8.240 nan 0.000 0.427 123 L N 1.693 122.830 121.223 -0.142 0.000 2.042 123 L HA -0.153 4.193 4.340 0.011 0.000 0.210 123 L C 2.936 179.745 176.870 -0.102 0.000 1.076 123 L CA 1.532 56.246 54.840 -0.210 0.000 0.749 123 L CB -0.850 41.010 42.059 -0.332 0.000 0.893 123 L HN 0.367 nan 8.230 nan 0.000 0.432 124 S N -1.726 113.933 115.700 -0.069 0.000 2.355 124 S HA -0.164 4.312 4.470 0.011 0.000 0.222 124 S C 1.967 176.562 174.600 -0.007 0.000 1.031 124 S CA 1.536 59.717 58.200 -0.031 0.000 0.993 124 S CB -0.911 62.282 63.200 -0.012 0.000 0.859 124 S HN 0.338 nan 8.310 nan 0.000 0.453 125 T N 3.244 117.807 114.554 0.013 0.000 2.788 125 T HA 0.082 4.438 4.350 0.011 0.000 0.268 125 T C 1.682 176.351 174.700 -0.052 0.000 1.044 125 T CA 1.327 63.437 62.100 0.017 0.000 1.139 125 T CB -0.631 68.282 68.868 0.074 0.000 0.867 125 T HN 0.296 nan 8.240 nan 0.000 0.454 126 L N 0.386 121.591 121.223 -0.029 0.000 2.127 126 L HA -0.101 4.246 4.340 0.011 0.000 0.211 126 L C 2.834 179.702 176.870 -0.004 0.000 1.089 126 L CA 1.289 56.117 54.840 -0.019 0.000 0.757 126 L CB -0.503 41.631 42.059 0.125 0.000 0.899 126 L HN 0.164 nan 8.230 nan 0.000 0.434 127 R N -0.657 119.842 120.500 -0.002 0.000 2.096 127 R HA -0.114 4.233 4.340 0.011 0.000 0.235 127 R C 2.234 178.515 176.300 -0.032 0.000 1.127 127 R CA 1.139 57.242 56.100 0.006 0.000 0.968 127 R CB -0.369 29.927 30.300 -0.006 0.000 0.861 127 R HN 0.217 nan 8.270 nan 0.000 0.440 128 V N 1.311 121.179 119.914 -0.077 0.000 2.453 128 V HA -0.178 3.949 4.120 0.011 0.000 0.247 128 V C 2.131 178.074 176.094 -0.251 0.000 1.048 128 V CA 1.495 63.721 62.300 -0.123 0.000 1.049 128 V CB -0.275 31.491 31.823 -0.094 0.000 0.672 128 V HN 0.260 nan 8.190 nan 0.000 0.457 129 L N -1.668 119.321 121.223 -0.390 0.000 2.240 129 L HA 0.054 4.400 4.340 0.011 0.000 0.211 129 L C 0.569 177.065 176.870 -0.623 0.000 1.106 129 L CA 0.977 55.422 54.840 -0.657 0.000 0.793 129 L CB -0.184 41.316 42.059 -0.932 0.000 0.927 129 L HN 0.250 nan 8.230 nan 0.000 0.446 130 F N -0.008 119.900 119.950 -0.070 0.000 2.449 130 F HA 0.396 4.930 4.527 0.011 0.000 0.329 130 F C -2.251 173.528 175.800 -0.034 0.000 1.245 130 F CA -3.476 54.499 58.000 -0.041 0.000 1.193 130 F CB -0.303 38.684 39.000 -0.023 0.000 1.425 130 F HN -0.308 nan 8.300 nan 0.000 0.544 131 P HA 0.079 nan 4.420 nan 0.000 0.257 131 P C 0.971 178.307 177.300 0.061 0.000 1.162 131 P CA 1.420 64.550 63.100 0.050 0.000 0.762 131 P CB 0.427 32.146 31.700 0.031 0.000 0.753 132 G N 2.112 110.936 108.800 0.040 0.000 2.157 132 G HA2 -0.273 3.694 3.960 0.011 0.000 0.248 132 G HA3 -0.273 3.694 3.960 0.011 0.000 0.248 132 G C -0.006 174.909 174.900 0.026 0.000 0.979 132 G CA -0.291 44.825 45.100 0.026 0.000 0.650 132 G HN 0.620 nan 8.290 nan 0.000 0.529 133 L N 1.154 122.407 121.223 0.051 0.000 2.578 133 L HA 0.448 4.794 4.340 0.011 0.000 0.279 133 L C 0.557 177.419 176.870 -0.014 0.000 1.227 133 L CA 0.448 55.316 54.840 0.046 0.000 0.900 133 L CB 0.264 42.382 42.059 0.097 0.000 1.144 133 L HN 0.214 nan 8.230 nan 0.000 0.496 134 I N 6.670 127.218 120.570 -0.037 0.000 2.339 134 I HA 0.327 4.504 4.170 0.011 0.000 0.290 134 I C -0.239 175.757 176.117 -0.201 0.000 0.994 134 I CA -0.289 60.913 61.300 -0.164 0.000 1.191 134 I CB 1.108 38.982 38.000 -0.211 0.000 1.343 134 I HN 0.506 nan 8.210 nan 0.000 0.458 135 I N 6.734 127.154 120.570 -0.249 0.000 2.354 135 I HA 0.269 4.446 4.170 0.011 0.000 0.292 135 I C -1.025 174.946 176.117 -0.243 0.000 0.989 135 I CA -0.628 60.589 61.300 -0.139 0.000 1.188 135 I CB 0.954 38.909 38.000 -0.075 0.000 1.342 135 I HN 0.368 nan 8.210 nan 0.000 0.457 136 Y N 4.385 124.729 120.300 0.073 0.000 2.335 136 Y HA 0.439 4.995 4.550 0.012 0.000 0.339 136 Y C 0.460 176.548 175.900 0.314 0.000 0.987 136 Y CA -0.617 57.585 58.100 0.169 0.000 1.140 136 Y CB 1.703 40.223 38.460 0.100 0.000 1.173 136 Y HN 0.431 nan 8.280 nan 0.000 0.486 137 S N 3.050 118.955 115.700 0.343 0.000 2.502 137 S HA 0.216 4.693 4.470 0.011 0.000 0.304 137 S C -0.985 173.396 174.600 -0.365 0.000 1.097 137 S CA -0.951 57.319 58.200 0.115 0.000 1.045 137 S CB 0.795 64.007 63.200 0.021 0.000 1.019 137 S HN 0.761 nan 8.310 nan 0.000 0.481 138 D N 3.193 123.254 120.400 -0.566 0.000 2.458 138 D HA 0.007 4.654 4.640 0.011 0.000 0.243 138 D C 1.557 177.645 176.300 -0.353 0.000 1.146 138 D CA 0.491 53.940 54.000 -0.918 0.000 0.877 138 D CB 1.318 41.972 40.800 -0.243 0.000 1.176 138 D HN 0.704 nan 8.370 nan 0.000 0.461 139 S N 3.633 119.141 115.700 -0.320 0.000 2.402 139 S HA -0.193 4.283 4.470 0.011 0.000 0.233 139 S C 1.741 176.305 174.600 -0.061 0.000 1.030 139 S CA 0.824 58.951 58.200 -0.121 0.000 1.003 139 S CB -0.185 62.979 63.200 -0.060 0.000 0.813 139 S HN 0.625 nan 8.310 nan 0.000 0.477 140 L N 1.433 122.631 121.223 -0.042 0.000 2.685 140 L HA 0.299 4.645 4.340 0.011 0.000 0.233 140 L C 0.249 177.234 176.870 0.191 0.000 1.173 140 L CA -0.537 54.288 54.840 -0.024 0.000 0.961 140 L CB -0.534 41.349 42.059 -0.293 0.000 1.217 140 L HN 0.159 nan 8.230 nan 0.000 0.478 141 N N 0.675 119.496 118.700 0.202 0.000 2.345 141 N HA -0.110 4.637 4.740 0.011 0.000 0.243 141 N C 0.281 175.881 175.510 0.149 0.000 1.246 141 N CA 0.422 53.602 53.050 0.217 0.000 0.863 141 N CB 0.306 38.861 38.487 0.113 0.000 1.096 141 N HN 0.223 nan 8.380 nan 0.000 0.446 142 H N 0.955 120.052 119.070 0.045 0.000 2.929 142 H HA -0.044 4.519 4.556 0.011 0.000 0.358 142 H C 1.041 176.346 175.328 -0.038 0.000 1.111 142 H CA 0.377 56.430 56.048 0.008 0.000 1.409 142 H CB 0.810 30.571 29.762 -0.002 0.000 1.373 142 H HN 0.656 nan 8.280 nan 0.000 0.610 143 A N 3.360 125.760 122.820 -0.699 0.000 1.915 143 A HA -0.297 4.029 4.320 0.011 0.000 0.220 143 A C 2.562 179.904 177.584 -0.403 0.000 1.198 143 A CA 2.624 54.372 52.037 -0.481 0.000 0.647 143 A CB -1.124 17.624 19.000 -0.421 0.000 0.825 143 A HN 0.849 nan 8.150 nan 0.000 0.456 144 S N -0.777 114.626 115.700 -0.494 0.000 2.382 144 S HA -0.182 4.295 4.470 0.011 0.000 0.228 144 S C 1.977 176.347 174.600 -0.382 0.000 1.027 144 S CA 1.816 59.590 58.200 -0.709 0.000 0.991 144 S CB -0.553 62.221 63.200 -0.710 0.000 0.823 144 S HN 0.527 nan 8.310 nan 0.000 0.469 145 M N 0.774 120.262 119.600 -0.186 0.000 2.156 145 M HA 0.130 4.617 4.480 0.011 0.000 0.264 145 M C 2.186 178.394 176.300 -0.153 0.000 1.067 145 M CA 1.372 56.583 55.300 -0.149 0.000 1.131 145 M CB -0.479 32.089 32.600 -0.055 0.000 1.368 145 M HN 0.289 nan 8.290 nan 0.000 0.416 146 I N -0.196 120.293 120.570 -0.135 0.000 2.179 146 I HA -0.269 3.908 4.170 0.011 0.000 0.242 146 I C 2.468 178.518 176.117 -0.111 0.000 1.088 146 I CA 1.101 62.337 61.300 -0.107 0.000 1.357 146 I CB -0.453 37.492 38.000 -0.093 0.000 1.051 146 I HN 0.275 nan 8.210 nan 0.000 0.409 147 E N 0.841 120.956 120.200 -0.141 0.000 2.058 147 E HA -0.200 4.156 4.350 0.011 0.000 0.194 147 E C 2.252 178.789 176.600 -0.105 0.000 0.997 147 E CA 1.635 57.969 56.400 -0.109 0.000 0.801 147 E CB -0.510 29.116 29.700 -0.122 0.000 0.746 147 E HN 0.584 nan 8.360 nan 0.000 0.450 148 G N 1.058 109.766 108.800 -0.154 0.000 2.402 148 G HA2 -0.207 3.760 3.960 0.011 0.000 0.216 148 G HA3 -0.207 3.760 3.960 0.011 0.000 0.216 148 G C 1.748 176.581 174.900 -0.112 0.000 1.162 148 G CA 0.485 45.505 45.100 -0.134 0.000 0.777 148 G HN 0.186 nan 8.290 nan 0.000 0.539 149 I N 0.066 120.563 120.570 -0.122 0.000 2.286 149 I HA -0.125 4.052 4.170 0.011 0.000 0.248 149 I C 2.706 178.779 176.117 -0.073 0.000 1.115 149 I CA 1.183 62.421 61.300 -0.103 0.000 1.392 149 I CB -0.006 37.933 38.000 -0.102 0.000 1.065 149 I HN 0.136 nan 8.210 nan 0.000 0.418 150 K N -0.135 120.228 120.400 -0.062 0.000 2.242 150 K HA -0.014 4.313 4.320 0.011 0.000 0.200 150 K C 2.070 178.652 176.600 -0.030 0.000 1.050 150 K CA 0.070 56.332 56.287 -0.043 0.000 0.981 150 K CB -0.032 32.446 32.500 -0.036 0.000 0.795 150 K HN 0.122 nan 8.250 nan 0.000 0.477 151 R N 1.545 122.028 120.500 -0.029 0.000 2.168 151 R HA -0.160 4.186 4.340 0.011 0.000 0.242 151 R C 0.142 176.437 176.300 -0.007 0.000 1.123 151 R CA 1.730 57.823 56.100 -0.013 0.000 0.928 151 R CB -0.123 30.172 30.300 -0.008 0.000 0.873 151 R HN 0.116 nan 8.270 nan 0.000 0.434 152 N N 0.023 118.717 118.700 -0.010 0.000 2.498 152 N HA 0.220 4.967 4.740 0.011 0.000 0.287 152 N C -0.865 174.637 175.510 -0.013 0.000 1.097 152 N CA 0.376 53.422 53.050 -0.006 0.000 0.973 152 N CB 1.574 40.059 38.487 -0.003 0.000 1.153 152 N HN 0.407 nan 8.380 nan 0.000 0.472 153 A N 0.678 123.493 122.820 -0.009 0.000 2.507 153 A HA 0.540 4.866 4.320 0.011 0.000 0.235 153 A C 0.829 178.402 177.584 -0.018 0.000 1.070 153 A CA 0.694 52.723 52.037 -0.013 0.000 0.768 153 A CB -0.314 18.681 19.000 -0.009 0.000 1.011 153 A HN 0.815 nan 8.150 nan 0.000 0.502 154 G N 1.105 109.889 108.800 -0.025 0.000 2.329 154 G HA2 0.410 4.376 3.960 0.011 0.000 0.308 154 G HA3 0.410 4.376 3.960 0.011 0.000 0.308 154 G C -3.384 171.486 174.900 -0.050 0.000 1.587 154 G CA -0.571 44.510 45.100 -0.032 0.000 0.978 154 G HN 0.726 nan 8.290 nan 0.000 0.685 155 P HA 0.281 nan 4.420 nan 0.000 0.264 155 P C -0.523 176.693 177.300 -0.140 0.000 1.193 155 P CA 0.236 63.279 63.100 -0.095 0.000 0.763 155 P CB 0.819 32.458 31.700 -0.102 0.000 0.810 156 K N 2.436 122.749 120.400 -0.144 0.000 2.426 156 K HA 0.661 4.988 4.320 0.011 0.000 0.251 156 K C -0.686 175.802 176.600 -0.186 0.000 0.941 156 K CA -1.135 55.050 56.287 -0.171 0.000 0.808 156 K CB 2.129 34.566 32.500 -0.104 0.000 1.265 156 K HN 0.190 nan 8.250 nan 0.000 0.432 157 R N 2.431 122.797 120.500 -0.224 0.000 2.532 157 R HA 0.433 4.780 4.340 0.011 0.000 0.297 157 R C -0.782 175.535 176.300 0.030 0.000 0.984 157 R CA -0.866 55.167 56.100 -0.112 0.000 0.884 157 R CB 0.748 30.970 30.300 -0.131 0.000 1.182 157 R HN 0.655 nan 8.270 nan 0.000 0.442 158 I N 4.383 124.982 120.570 0.048 0.000 2.304 158 I HA 0.267 4.444 4.170 0.011 0.000 0.291 158 I C 0.026 176.227 176.117 0.140 0.000 1.018 158 I CA -0.541 60.791 61.300 0.054 0.000 1.260 158 I CB 0.381 38.390 38.000 0.016 0.000 1.390 158 I HN 0.425 nan 8.210 nan 0.000 0.475 159 F N 4.630 124.607 119.950 0.045 0.000 2.385 159 F HA 0.628 5.161 4.527 0.011 0.000 0.336 159 F C 0.579 176.496 175.800 0.195 0.000 1.100 159 F CA -1.220 56.817 58.000 0.061 0.000 1.116 159 F CB 0.393 39.351 39.000 -0.070 0.000 1.166 159 F HN 0.261 nan 8.300 nan 0.000 0.511 160 R N 1.734 122.542 120.500 0.514 0.000 2.523 160 R HA -0.103 4.244 4.340 0.011 0.000 0.281 160 R C -0.178 176.204 176.300 0.138 0.000 0.969 160 R CA 0.131 56.365 56.100 0.224 0.000 1.093 160 R CB -0.245 30.159 30.300 0.173 0.000 0.917 160 R HN 0.830 nan 8.270 nan 0.000 0.408 161 H N 4.004 123.032 119.070 -0.070 0.000 3.195 161 H HA -0.168 4.395 4.556 0.011 0.000 0.302 161 H C 0.429 175.725 175.328 -0.054 0.000 0.950 161 H CA 1.330 57.282 56.048 -0.160 0.000 1.398 161 H CB 0.161 29.785 29.762 -0.230 0.000 1.377 161 H HN 0.619 nan 8.280 nan 0.000 0.572 162 N N 1.933 120.260 118.700 -0.622 0.000 2.765 162 N HA -0.262 4.485 4.740 0.011 0.000 0.248 162 N C -0.835 174.639 175.510 -0.060 0.000 1.063 162 N CA 1.484 54.319 53.050 -0.358 0.000 0.862 162 N CB -0.914 37.247 38.487 -0.544 0.000 1.145 162 N HN 0.725 nan 8.380 nan 0.000 0.581 163 D N 0.830 121.284 120.400 0.091 0.000 2.483 163 D HA 0.215 4.862 4.640 0.011 0.000 0.220 163 D C 1.601 177.945 176.300 0.074 0.000 1.173 163 D CA -0.071 53.993 54.000 0.107 0.000 0.964 163 D CB 0.382 41.282 40.800 0.168 0.000 1.046 163 D HN 0.116 nan 8.370 nan 0.000 0.517 164 V N 2.498 122.387 119.914 -0.041 0.000 2.490 164 V HA -0.164 3.963 4.120 0.011 0.000 0.250 164 V C 2.167 178.187 176.094 -0.123 0.000 1.061 164 V CA 1.617 63.824 62.300 -0.155 0.000 1.064 164 V CB -0.912 30.821 31.823 -0.150 0.000 0.670 164 V HN 0.413 nan 8.190 nan 0.000 0.461 165 A N -0.399 122.398 122.820 -0.039 0.000 1.930 165 A HA -0.230 4.096 4.320 0.011 0.000 0.217 165 A C 2.309 179.907 177.584 0.024 0.000 1.175 165 A CA 1.845 53.873 52.037 -0.016 0.000 0.627 165 A CB -1.104 17.900 19.000 0.007 0.000 0.815 165 A HN 0.811 nan 8.150 nan 0.000 0.443 166 H N -1.067 117.972 119.070 -0.052 0.000 2.395 166 H HA -0.090 4.473 4.556 0.011 0.000 0.299 166 H C 2.050 177.326 175.328 -0.087 0.000 1.070 166 H CA 1.384 57.419 56.048 -0.022 0.000 1.356 166 H CB 0.037 29.834 29.762 0.058 0.000 1.401 166 H HN 0.371 nan 8.280 nan 0.000 0.524 167 L N 2.262 123.313 121.223 -0.287 0.000 1.989 167 L HA -0.228 4.119 4.340 0.011 0.000 0.211 167 L C 2.785 179.356 176.870 -0.499 0.000 1.071 167 L CA 2.271 56.745 54.840 -0.609 0.000 0.749 167 L CB -0.766 40.689 42.059 -1.007 0.000 0.890 167 L HN 0.337 nan 8.230 nan 0.000 0.431 168 R N -0.725 119.555 120.500 -0.366 0.000 2.115 168 R HA -0.158 4.189 4.340 0.011 0.000 0.230 168 R C 2.134 178.252 176.300 -0.303 0.000 1.111 168 R CA 1.556 57.448 56.100 -0.347 0.000 0.976 168 R CB -0.838 29.366 30.300 -0.160 0.000 0.870 168 R HN 0.593 nan 8.270 nan 0.000 0.445 169 E N 1.076 121.169 120.200 -0.179 0.000 2.106 169 E HA -0.140 4.217 4.350 0.011 0.000 0.192 169 E C 2.035 178.552 176.600 -0.138 0.000 0.984 169 E CA 1.047 57.386 56.400 -0.102 0.000 0.806 169 E CB 0.025 29.733 29.700 0.013 0.000 0.750 169 E HN 0.454 nan 8.360 nan 0.000 0.458 170 L N 0.580 121.687 121.223 -0.193 0.000 2.056 170 L HA -0.142 4.205 4.340 0.011 0.000 0.207 170 L C 2.662 179.475 176.870 -0.096 0.000 1.078 170 L CA 0.824 55.592 54.840 -0.120 0.000 0.749 170 L CB -0.221 41.775 42.059 -0.106 0.000 0.901 170 L HN 0.204 nan 8.230 nan 0.000 0.433 171 I N -0.544 119.824 120.570 -0.337 0.000 2.439 171 I HA -0.202 3.974 4.170 0.011 0.000 0.251 171 I C 2.479 178.264 176.117 -0.552 0.000 1.139 171 I CA 0.967 61.952 61.300 -0.526 0.000 1.438 171 I CB 0.050 37.395 38.000 -1.092 0.000 1.085 171 I HN 0.172 nan 8.210 nan 0.000 0.427 172 A N 0.273 122.752 122.820 -0.569 0.000 2.066 172 A HA 0.043 4.369 4.320 0.011 0.000 0.218 172 A C 2.280 179.803 177.584 -0.102 0.000 1.157 172 A CA 1.260 53.103 52.037 -0.322 0.000 0.670 172 A CB -0.619 18.296 19.000 -0.142 0.000 0.804 172 A HN 0.501 nan 8.150 nan 0.000 0.453 173 A N -0.699 122.066 122.820 -0.092 0.000 2.132 173 A HA 0.154 4.480 4.320 0.011 0.000 0.213 173 A C 0.487 178.065 177.584 -0.010 0.000 1.154 173 A CA 0.227 52.247 52.037 -0.029 0.000 0.753 173 A CB -0.062 18.927 19.000 -0.019 0.000 0.826 173 A HN 0.383 nan 8.150 nan 0.000 0.469 174 D N 0.635 121.029 120.400 -0.009 0.000 2.329 174 D HA 0.210 4.857 4.640 0.011 0.000 0.246 174 D C -0.420 175.895 176.300 0.026 0.000 1.111 174 D CA -0.289 53.723 54.000 0.020 0.000 0.941 174 D CB 0.566 41.408 40.800 0.069 0.000 1.169 174 D HN 0.157 nan 8.370 nan 0.000 0.441 175 D N 1.169 121.585 120.400 0.026 0.000 2.581 175 D HA -0.054 4.592 4.640 0.011 0.000 0.238 175 D C -1.500 174.825 176.300 0.042 0.000 1.145 175 D CA -0.930 53.087 54.000 0.028 0.000 0.866 175 D CB 0.835 41.647 40.800 0.021 0.000 1.151 175 D HN 0.054 nan 8.370 nan 0.000 0.500 176 P HA -0.005 nan 4.420 nan 0.000 0.237 176 P C 0.451 177.779 177.300 0.047 0.000 1.178 176 P CA 0.400 63.539 63.100 0.065 0.000 0.766 176 P CB 0.308 32.047 31.700 0.065 0.000 0.876 177 A N -0.425 122.415 122.820 0.033 0.000 2.220 177 A HA 0.497 4.824 4.320 0.011 0.000 0.211 177 A C 1.355 178.952 177.584 0.020 0.000 1.176 177 A CA 0.150 52.200 52.037 0.023 0.000 0.834 177 A CB -0.471 18.540 19.000 0.018 0.000 0.868 177 A HN 0.253 nan 8.150 nan 0.000 0.488 178 A N 1.728 124.564 122.820 0.026 0.000 2.401 178 A HA 0.551 4.877 4.320 0.011 0.000 0.259 178 A C -2.411 175.183 177.584 0.017 0.000 1.103 178 A CA -1.354 50.697 52.037 0.024 0.000 0.789 178 A CB -0.259 18.756 19.000 0.025 0.000 1.035 178 A HN 0.235 nan 8.150 nan 0.000 0.491 179 P HA 0.214 nan 4.420 nan 0.000 0.268 179 P C -0.824 176.473 177.300 -0.005 0.000 1.204 179 P CA 0.310 63.381 63.100 -0.048 0.000 0.768 179 P CB 0.471 32.133 31.700 -0.063 0.000 0.842 180 K N 2.241 122.639 120.400 -0.003 0.000 2.375 180 K HA 0.709 5.036 4.320 0.011 0.000 0.249 180 K C -0.852 175.795 176.600 0.078 0.000 0.942 180 K CA -0.935 55.420 56.287 0.114 0.000 0.806 180 K CB 2.389 35.006 32.500 0.194 0.000 1.227 180 K HN 0.370 nan 8.250 nan 0.000 0.430 181 L N 3.119 124.441 121.223 0.165 0.000 2.436 181 L HA 0.576 4.923 4.340 0.011 0.000 0.268 181 L C -1.695 175.332 176.870 0.262 0.000 0.974 181 L CA -0.685 54.243 54.840 0.148 0.000 0.826 181 L CB 1.385 43.503 42.059 0.098 0.000 1.291 181 L HN 0.627 nan 8.230 nan 0.000 0.406 182 I N 4.702 125.417 120.570 0.242 0.000 2.354 182 I HA 0.649 4.826 4.170 0.011 0.000 0.292 182 I C -0.079 176.307 176.117 0.449 0.000 0.989 182 I CA -0.407 61.088 61.300 0.325 0.000 1.188 182 I CB 1.884 39.978 38.000 0.157 0.000 1.342 182 I HN 0.722 nan 8.210 nan 0.000 0.457 183 A N 7.493 130.594 122.820 0.468 0.000 2.318 183 A HA 0.898 5.224 4.320 0.011 0.000 0.317 183 A C -0.873 177.024 177.584 0.521 0.000 1.159 183 A CA -0.324 51.943 52.037 0.382 0.000 0.799 183 A CB 0.601 19.649 19.000 0.081 0.000 1.194 183 A HN 0.646 nan 8.150 nan 0.000 0.479 184 F N -0.311 119.779 119.950 0.232 0.000 2.831 184 F HA 0.773 5.307 4.527 0.011 0.000 0.318 184 F C -0.748 175.107 175.800 0.092 0.000 1.174 184 F CA -1.122 57.017 58.000 0.232 0.000 0.918 184 F CB 0.804 40.005 39.000 0.336 0.000 1.364 184 F HN 0.465 nan 8.300 nan 0.000 0.475 185 E N 0.092 120.271 120.200 -0.035 0.000 2.221 185 E HA 0.412 4.769 4.350 0.011 0.000 0.268 185 E C -0.118 176.327 176.600 -0.258 0.000 0.933 185 E CA -0.315 55.809 56.400 -0.461 0.000 0.809 185 E CB 2.145 31.242 29.700 -1.005 0.000 1.190 185 E HN 0.753 nan 8.360 nan 0.000 0.406 186 S N 0.630 116.222 115.700 -0.180 0.000 2.388 186 S HA 0.019 4.496 4.470 0.011 0.000 0.223 186 S C 0.771 175.383 174.600 0.020 0.000 1.034 186 S CA 0.126 58.353 58.200 0.044 0.000 0.963 186 S CB 0.237 63.481 63.200 0.074 0.000 0.827 186 S HN 0.217 nan 8.310 nan 0.000 0.481 187 V N 1.924 121.744 119.914 -0.157 0.000 2.531 187 V HA 0.440 4.567 4.120 0.011 0.000 0.301 187 V C -1.507 174.416 176.094 -0.286 0.000 1.034 187 V CA -0.977 61.181 62.300 -0.236 0.000 0.865 187 V CB 1.050 32.734 31.823 -0.232 0.000 0.995 187 V HN 0.382 nan 8.190 nan 0.000 0.424 188 Y N 2.821 123.047 120.300 -0.124 0.000 2.365 188 Y HA 0.169 4.726 4.550 0.011 0.000 0.340 188 Y C 1.914 177.672 175.900 -0.237 0.000 1.016 188 Y CA 0.242 58.279 58.100 -0.106 0.000 1.196 188 Y CB 1.530 39.950 38.460 -0.066 0.000 1.167 188 Y HN 0.828 nan 8.280 nan 0.000 0.509 189 S N 2.044 117.599 115.700 -0.241 0.000 2.374 189 S HA -0.239 4.238 4.470 0.011 0.000 0.227 189 S C 1.617 176.051 174.600 -0.278 0.000 1.037 189 S CA 1.452 59.312 58.200 -0.567 0.000 1.024 189 S CB -0.110 62.664 63.200 -0.709 0.000 0.861 189 S HN 0.666 nan 8.310 nan 0.000 0.456 190 M N 1.287 120.811 119.600 -0.127 0.000 2.447 190 M HA 0.176 4.662 4.480 0.011 0.000 0.266 190 M C 1.163 177.423 176.300 -0.067 0.000 1.120 190 M CA 0.867 56.118 55.300 -0.081 0.000 1.166 190 M CB -1.081 31.492 32.600 -0.044 0.000 1.349 190 M HN 0.228 nan 8.290 nan 0.000 0.463 191 D N 0.176 120.530 120.400 -0.076 0.000 2.249 191 D HA 0.107 4.753 4.640 0.011 0.000 0.205 191 D C 1.412 177.697 176.300 -0.025 0.000 0.962 191 D CA 1.225 55.192 54.000 -0.056 0.000 0.860 191 D CB 0.132 40.832 40.800 -0.167 0.000 0.955 191 D HN 0.502 nan 8.370 nan 0.000 0.505 192 G N 2.124 110.857 108.800 -0.113 0.000 2.143 192 G HA2 -0.238 3.728 3.960 0.011 0.000 0.248 192 G HA3 -0.238 3.728 3.960 0.011 0.000 0.248 192 G C -0.044 174.704 174.900 -0.253 0.000 0.991 192 G CA 0.595 45.579 45.100 -0.193 0.000 0.689 192 G HN 0.447 nan 8.290 nan 0.000 0.522 193 D N -0.386 119.862 120.400 -0.254 0.000 2.432 193 D HA 0.650 5.297 4.640 0.011 0.000 0.258 193 D C -0.122 176.069 176.300 -0.181 0.000 1.146 193 D CA -0.985 52.841 54.000 -0.290 0.000 1.015 193 D CB 0.625 41.069 40.800 -0.594 0.000 1.107 193 D HN 0.005 nan 8.370 nan 0.000 0.529 194 F N -0.862 119.160 119.950 0.119 0.000 2.450 194 F HA 0.507 5.041 4.527 0.011 0.000 0.332 194 F C 1.285 177.216 175.800 0.219 0.000 1.093 194 F CA -0.652 57.436 58.000 0.147 0.000 1.003 194 F CB 1.981 41.023 39.000 0.070 0.000 1.151 194 F HN 0.401 nan 8.300 nan 0.000 0.474 195 G N 2.014 111.122 108.800 0.513 0.000 2.444 195 G HA2 0.463 4.429 3.960 0.011 0.000 0.268 195 G HA3 0.463 4.429 3.960 0.011 0.000 0.268 195 G C -2.708 172.358 174.900 0.276 0.000 1.203 195 G CA -1.420 43.963 45.100 0.472 0.000 0.835 195 G HN 0.364 nan 8.290 nan 0.000 0.543 196 P HA 0.217 nan 4.420 nan 0.000 0.238 196 P C 1.186 178.470 177.300 -0.026 0.000 1.794 196 P CA -0.428 62.692 63.100 0.033 0.000 1.088 196 P CB 0.253 31.938 31.700 -0.026 0.000 1.923 197 I N 1.191 121.811 120.570 0.084 0.000 2.151 197 I HA -0.346 3.831 4.170 0.011 0.000 0.243 197 I C 2.407 178.524 176.117 0.000 0.000 1.080 197 I CA 1.751 63.119 61.300 0.113 0.000 1.339 197 I CB -0.413 37.715 38.000 0.214 0.000 1.039 197 I HN 0.203 nan 8.210 nan 0.000 0.409 198 K N 1.454 121.854 120.400 -0.001 0.000 2.032 198 K HA -0.229 4.097 4.320 0.011 0.000 0.209 198 K C 1.904 178.466 176.600 -0.063 0.000 1.048 198 K CA 1.772 58.045 56.287 -0.023 0.000 0.927 198 K CB -0.054 32.441 32.500 -0.009 0.000 0.712 198 K HN 0.147 nan 8.250 nan 0.000 0.441 199 E N 0.529 120.680 120.200 -0.081 0.000 2.077 199 E HA -0.121 4.236 4.350 0.011 0.000 0.193 199 E C 1.961 178.460 176.600 -0.168 0.000 0.989 199 E CA 1.568 57.903 56.400 -0.107 0.000 0.800 199 E CB -0.174 29.467 29.700 -0.099 0.000 0.746 199 E HN 0.388 nan 8.360 nan 0.000 0.452 200 I N 0.027 120.443 120.570 -0.256 0.000 2.202 200 I HA -0.317 3.859 4.170 0.011 0.000 0.242 200 I C 2.093 178.071 176.117 -0.233 0.000 1.091 200 I CA 0.735 61.812 61.300 -0.372 0.000 1.368 200 I CB -0.312 37.244 38.000 -0.739 0.000 1.058 200 I HN 0.197 nan 8.210 nan 0.000 0.410 201 C N 0.760 119.969 119.300 -0.152 0.000 2.401 201 C HA -0.223 4.244 4.460 0.011 0.000 0.276 201 C C 2.487 177.428 174.990 -0.082 0.000 1.233 201 C CA 1.015 59.984 59.018 -0.082 0.000 1.753 201 C CB -1.098 26.608 27.740 -0.057 0.000 2.029 201 C HN 0.534 nan 8.230 nan 0.000 0.478 202 D N 0.630 120.980 120.400 -0.084 0.000 2.104 202 D HA -0.101 4.545 4.640 0.011 0.000 0.194 202 D C 1.885 178.146 176.300 -0.065 0.000 0.994 202 D CA 1.266 55.224 54.000 -0.070 0.000 0.830 202 D CB -0.433 40.328 40.800 -0.065 0.000 0.959 202 D HN 0.466 nan 8.370 nan 0.000 0.452 203 I N 1.148 121.673 120.570 -0.074 0.000 2.208 203 I HA -0.274 3.903 4.170 0.011 0.000 0.245 203 I C 2.491 178.619 176.117 0.018 0.000 1.097 203 I CA 1.168 62.457 61.300 -0.017 0.000 1.363 203 I CB -0.206 37.721 38.000 -0.122 0.000 1.051 203 I HN -0.075 nan 8.210 nan 0.000 0.413 204 A N 0.160 122.944 122.820 -0.061 0.000 1.902 204 A HA -0.283 4.043 4.320 0.011 0.000 0.217 204 A C 2.336 179.906 177.584 -0.023 0.000 1.181 204 A CA 2.062 54.074 52.037 -0.041 0.000 0.623 204 A CB -0.682 18.290 19.000 -0.046 0.000 0.818 204 A HN 0.525 nan 8.150 nan 0.000 0.443 205 E N -0.296 119.877 120.200 -0.045 0.000 2.077 205 E HA -0.251 4.105 4.350 0.011 0.000 0.193 205 E C 2.024 178.569 176.600 -0.092 0.000 0.989 205 E CA 1.325 57.690 56.400 -0.058 0.000 0.800 205 E CB -0.187 29.477 29.700 -0.060 0.000 0.746 205 E HN 0.763 nan 8.360 nan 0.000 0.452 206 E N -0.747 119.377 120.200 -0.127 0.000 2.110 206 E HA -0.176 4.181 4.350 0.011 0.000 0.193 206 E C 0.996 177.324 176.600 -0.453 0.000 0.988 206 E CA 1.082 57.298 56.400 -0.306 0.000 0.804 206 E CB -0.051 29.416 29.700 -0.389 0.000 0.745 206 E HN 0.313 nan 8.360 nan 0.000 0.458 207 F N -0.494 119.390 119.950 -0.111 0.000 2.664 207 F HA 0.343 4.877 4.527 0.011 0.000 0.303 207 F C 1.080 176.823 175.800 -0.095 0.000 1.092 207 F CA 0.370 58.304 58.000 -0.110 0.000 1.305 207 F CB 1.265 40.174 39.000 -0.153 0.000 1.054 207 F HN 0.130 nan 8.300 nan 0.000 0.565 208 G N 1.381 110.197 108.800 0.026 0.000 2.272 208 G HA2 -0.053 3.913 3.960 0.011 0.000 0.280 208 G HA3 -0.053 3.913 3.960 0.011 0.000 0.280 208 G C 0.030 174.921 174.900 -0.014 0.000 1.067 208 G CA 0.074 45.169 45.100 -0.008 0.000 0.902 208 G HN 0.663 nan 8.290 nan 0.000 0.500 209 A N -0.353 122.460 122.820 -0.011 0.000 2.320 209 A HA 0.873 5.199 4.320 0.011 0.000 0.334 209 A C 0.540 178.108 177.584 -0.027 0.000 1.147 209 A CA -0.761 51.263 52.037 -0.022 0.000 0.820 209 A CB 0.999 19.981 19.000 -0.030 0.000 1.218 209 A HN 0.796 nan 8.150 nan 0.000 0.482 210 L N 1.156 122.361 121.223 -0.030 0.000 2.436 210 L HA 0.405 4.752 4.340 0.011 0.000 0.265 210 L C 0.708 177.617 176.870 0.065 0.000 1.168 210 L CA -0.270 54.568 54.840 -0.004 0.000 0.815 210 L CB 0.947 42.999 42.059 -0.011 0.000 1.109 210 L HN 0.849 nan 8.230 nan 0.000 0.462 211 T N -1.193 113.401 114.554 0.067 0.000 2.823 211 T HA 0.442 4.799 4.350 0.011 0.000 0.279 211 T C -0.978 173.778 174.700 0.093 0.000 0.998 211 T CA -0.633 61.554 62.100 0.146 0.000 0.994 211 T CB 1.385 70.339 68.868 0.142 0.000 0.960 211 T HN 0.400 nan 8.240 nan 0.000 0.448 212 Y N 3.237 123.520 120.300 -0.028 0.000 2.332 212 Y HA 0.655 5.212 4.550 0.011 0.000 0.326 212 Y C -1.257 174.382 175.900 -0.435 0.000 0.978 212 Y CA -1.697 56.296 58.100 -0.178 0.000 1.205 212 Y CB 1.014 39.432 38.460 -0.071 0.000 1.131 212 Y HN 0.901 nan 8.280 nan 0.000 0.462 213 I N 6.293 126.446 120.570 -0.694 0.000 2.406 213 I HA 0.271 4.447 4.170 0.011 0.000 0.290 213 I C -1.053 174.752 176.117 -0.520 0.000 0.999 213 I CA -0.619 60.190 61.300 -0.817 0.000 1.124 213 I CB 0.902 38.395 38.000 -0.846 0.000 1.289 213 I HN 0.613 nan 8.210 nan 0.000 0.441 214 D N 7.577 127.757 120.400 -0.367 0.000 2.347 214 D HA 0.130 4.777 4.640 0.011 0.000 0.235 214 D C -0.145 176.042 176.300 -0.188 0.000 1.149 214 D CA 0.098 53.959 54.000 -0.231 0.000 0.850 214 D CB 1.074 41.787 40.800 -0.145 0.000 1.061 214 D HN 0.545 nan 8.370 nan 0.000 0.487 215 E N 3.086 123.221 120.200 -0.108 0.000 2.496 215 E HA 0.058 4.415 4.350 0.011 0.000 0.202 215 E C 1.571 178.162 176.600 -0.015 0.000 1.021 215 E CA -0.163 56.232 56.400 -0.008 0.000 1.015 215 E CB 1.062 30.838 29.700 0.127 0.000 1.102 215 E HN 0.357 nan 8.360 nan 0.000 0.452 216 V N 0.825 120.670 119.914 -0.115 0.000 2.392 216 V HA -0.239 3.887 4.120 0.011 0.000 0.249 216 V C 1.490 177.441 176.094 -0.239 0.000 1.059 216 V CA 1.542 63.714 62.300 -0.213 0.000 1.051 216 V CB -0.457 31.160 31.823 -0.343 0.000 0.658 216 V HN 0.487 nan 8.190 nan 0.000 0.455 217 H N -1.295 117.809 119.070 0.056 0.000 2.568 217 H HA 0.539 5.101 4.556 0.011 0.000 0.302 217 H C 1.178 176.627 175.328 0.202 0.000 1.065 217 H CA 0.749 56.908 56.048 0.184 0.000 1.140 217 H CB 0.458 30.289 29.762 0.115 0.000 1.474 217 H HN 0.469 nan 8.280 nan 0.000 0.545 218 A N 0.507 123.453 122.820 0.210 0.000 1.895 218 A HA 0.099 4.425 4.320 0.011 0.000 0.198 218 A C 0.946 178.684 177.584 0.255 0.000 1.709 218 A CA 0.224 52.432 52.037 0.285 0.000 1.194 218 A CB -0.111 18.983 19.000 0.156 0.000 1.260 218 A HN 0.109 nan 8.150 nan 0.000 0.441 219 V N -1.004 119.005 119.914 0.159 0.000 2.788 219 V HA 0.495 4.622 4.120 0.011 0.000 0.307 219 V C 1.306 177.298 176.094 -0.170 0.000 1.069 219 V CA 0.609 62.982 62.300 0.122 0.000 1.173 219 V CB 0.033 32.041 31.823 0.309 0.000 0.925 219 V HN 2.013 nan 8.190 nan 0.000 0.492 220 G N 3.060 111.721 108.800 -0.231 0.000 2.253 220 G HA2 -0.319 3.647 3.960 0.011 0.000 0.251 220 G HA3 -0.319 3.647 3.960 0.011 0.000 0.251 220 G C 0.509 175.284 174.900 -0.208 0.000 0.998 220 G CA 0.796 45.648 45.100 -0.413 0.000 0.621 220 G HN 0.795 nan 8.290 nan 0.000 0.524 221 M N -1.363 118.149 119.600 -0.147 0.000 2.338 221 M HA 0.431 4.918 4.480 0.011 0.000 0.276 221 M C 0.008 176.000 176.300 -0.514 0.000 1.057 221 M CA 0.360 55.465 55.300 -0.325 0.000 1.079 221 M CB 0.908 33.241 32.600 -0.444 0.000 1.547 221 M HN 0.170 nan 8.290 nan 0.000 0.549 222 Y N 0.114 120.412 120.300 -0.004 0.000 2.545 222 Y HA 0.663 5.220 4.550 0.011 0.000 0.348 222 Y C 0.537 176.455 175.900 0.030 0.000 1.002 222 Y CA -0.989 57.137 58.100 0.043 0.000 1.039 222 Y CB 1.772 40.302 38.460 0.116 0.000 1.271 222 Y HN 0.215 nan 8.280 nan 0.000 0.467 223 G N 2.164 111.065 108.800 0.167 0.000 2.705 223 G HA2 -0.143 3.824 3.960 0.011 0.000 0.686 223 G HA3 -0.143 3.824 3.960 0.011 0.000 0.686 223 G C -2.302 172.616 174.900 0.030 0.000 1.285 223 G CA -0.790 44.365 45.100 0.091 0.000 0.800 223 G HN 0.451 nan 8.290 nan 0.000 0.611 224 P HA -0.068 nan 4.420 nan 0.000 0.222 224 P C 1.175 178.455 177.300 -0.033 0.000 1.147 224 P CA 1.188 64.279 63.100 -0.015 0.000 0.790 224 P CB 0.082 31.774 31.700 -0.012 0.000 0.780 225 R N -1.631 118.852 120.500 -0.028 0.000 2.543 225 R HA 0.383 4.730 4.340 0.011 0.000 0.323 225 R C 1.073 177.357 176.300 -0.027 0.000 1.002 225 R CA 0.459 56.533 56.100 -0.044 0.000 1.106 225 R CB 0.078 30.345 30.300 -0.055 0.000 1.280 225 R HN 0.077 nan 8.270 nan 0.000 0.549 226 G N 0.867 109.661 108.800 -0.011 0.000 2.143 226 G HA2 -0.352 3.615 3.960 0.011 0.000 0.248 226 G HA3 -0.352 3.615 3.960 0.011 0.000 0.248 226 G C 0.796 175.720 174.900 0.040 0.000 0.991 226 G CA 0.292 45.398 45.100 0.011 0.000 0.689 226 G HN 0.427 nan 8.290 nan 0.000 0.522 227 A N -0.642 122.175 122.820 -0.006 0.000 2.206 227 A HA 0.608 4.935 4.320 0.011 0.000 0.211 227 A C 2.115 179.741 177.584 0.070 0.000 1.158 227 A CA 1.911 53.895 52.037 -0.089 0.000 0.761 227 A CB -0.218 18.669 19.000 -0.189 0.000 0.801 227 A HN 2.656 nan 8.150 nan 0.000 0.473 228 G N -2.438 106.453 108.800 0.153 0.000 2.422 228 G HA2 -0.014 3.953 3.960 0.011 0.000 0.607 228 G HA3 -0.014 3.953 3.960 0.011 0.000 0.607 228 G C 0.459 175.499 174.900 0.233 0.000 1.270 228 G CA -0.357 44.883 45.100 0.233 0.000 0.992 228 G HN 0.553 nan 8.290 nan 0.000 0.499 229 V N 0.791 120.825 119.914 0.200 0.000 2.427 229 V HA 0.079 4.206 4.120 0.011 0.000 0.248 229 V C 3.323 179.512 176.094 0.157 0.000 1.051 229 V CA 3.217 65.602 62.300 0.143 0.000 1.048 229 V CB -1.187 30.697 31.823 0.103 0.000 0.666 229 V HN 1.712 nan 8.190 nan 0.000 0.456 230 A N -0.201 122.752 122.820 0.222 0.000 1.933 230 A HA -0.254 4.072 4.320 0.011 0.000 0.218 230 A C 2.305 180.014 177.584 0.208 0.000 1.175 230 A CA 1.901 54.083 52.037 0.242 0.000 0.628 230 A CB -0.450 18.773 19.000 0.372 0.000 0.814 230 A HN 0.609 nan 8.150 nan 0.000 0.444 231 E N -0.402 119.910 120.200 0.187 0.000 2.072 231 E HA -0.219 4.138 4.350 0.011 0.000 0.191 231 E C 2.320 178.986 176.600 0.111 0.000 0.985 231 E CA 0.856 57.337 56.400 0.134 0.000 0.801 231 E CB -0.172 29.579 29.700 0.086 0.000 0.750 231 E HN 0.488 nan 8.360 nan 0.000 0.452 232 R N 0.689 121.259 120.500 0.118 0.000 2.091 232 R HA -0.156 4.190 4.340 0.011 0.000 0.238 232 R C 0.681 177.021 176.300 0.068 0.000 1.136 232 R CA 1.826 57.983 56.100 0.095 0.000 0.959 232 R CB -0.164 30.208 30.300 0.120 0.000 0.856 232 R HN 0.202 nan 8.270 nan 0.000 0.437 233 D N -0.972 119.471 120.400 0.073 0.000 2.339 233 D HA 0.107 4.753 4.640 0.011 0.000 0.217 233 D C 0.587 176.938 176.300 0.086 0.000 1.050 233 D CA 0.809 54.844 54.000 0.059 0.000 0.856 233 D CB 0.344 41.171 40.800 0.045 0.000 0.922 233 D HN 0.481 nan 8.370 nan 0.000 0.518 234 G N 1.457 110.324 108.800 0.111 0.000 2.295 234 G HA2 -0.279 3.688 3.960 0.011 0.000 0.287 234 G HA3 -0.279 3.688 3.960 0.011 0.000 0.287 234 G C 0.636 175.672 174.900 0.226 0.000 1.055 234 G CA 0.120 45.308 45.100 0.148 0.000 0.922 234 G HN 0.427 nan 8.290 nan 0.000 0.503 235 L N -1.164 120.177 121.223 0.197 0.000 3.016 235 L HA 0.351 4.698 4.340 0.011 0.000 0.267 235 L C 2.628 179.566 176.870 0.113 0.000 1.182 235 L CA -0.246 54.663 54.840 0.114 0.000 0.997 235 L CB -0.062 42.039 42.059 0.071 0.000 1.354 235 L HN 0.335 nan 8.230 nan 0.000 0.569 236 M N 0.294 120.068 119.600 0.289 0.000 2.202 236 M HA -0.195 4.291 4.480 0.011 0.000 0.262 236 M C 2.308 178.796 176.300 0.314 0.000 1.063 236 M CA 1.628 57.181 55.300 0.421 0.000 1.097 236 M CB -0.505 32.336 32.600 0.402 0.000 1.382 236 M HN 0.475 nan 8.290 nan 0.000 0.413 237 H N -0.572 118.598 119.070 0.166 0.000 2.529 237 H HA 0.043 4.605 4.556 0.011 0.000 0.277 237 H C 1.261 176.634 175.328 0.076 0.000 0.999 237 H CA 0.606 56.724 56.048 0.116 0.000 1.256 237 H CB -0.409 29.402 29.762 0.081 0.000 1.402 237 H HN 0.378 nan 8.280 nan 0.000 0.566 238 R N 0.620 120.848 120.500 -0.454 0.000 2.317 238 R HA 0.214 4.561 4.340 0.011 0.000 0.208 238 R C 0.004 176.209 176.300 -0.160 0.000 0.914 238 R CA -0.133 55.778 56.100 -0.314 0.000 1.060 238 R CB 0.692 30.782 30.300 -0.351 0.000 1.015 238 R HN 0.199 nan 8.270 nan 0.000 0.498 239 I N 1.537 122.005 120.570 -0.170 0.000 2.331 239 I HA 0.056 4.233 4.170 0.011 0.000 0.292 239 I C 1.045 177.005 176.117 -0.261 0.000 0.998 239 I CA -0.288 60.825 61.300 -0.311 0.000 1.267 239 I CB 1.494 38.998 38.000 -0.827 0.000 1.386 239 I HN -0.077 nan 8.210 nan 0.000 0.476 240 D N 5.611 125.893 120.400 -0.196 0.000 2.091 240 D HA 0.099 4.746 4.640 0.011 0.000 0.199 240 D C 0.480 176.699 176.300 -0.136 0.000 0.980 240 D CA 1.629 55.566 54.000 -0.105 0.000 0.831 240 D CB 0.703 41.486 40.800 -0.028 0.000 0.987 240 D HN 0.368 nan 8.370 nan 0.000 0.460 241 I N 0.295 120.709 120.570 -0.260 0.000 2.533 241 I HA 0.226 4.402 4.170 0.011 0.000 0.290 241 I C -0.976 174.779 176.117 -0.603 0.000 1.056 241 I CA -0.745 60.382 61.300 -0.289 0.000 1.057 241 I CB 2.075 39.965 38.000 -0.183 0.000 1.240 241 I HN -0.289 nan 8.210 nan 0.000 0.423 242 F N 4.530 124.265 119.950 -0.359 0.000 2.422 242 F HA 0.385 4.919 4.527 0.011 0.000 0.333 242 F C 0.534 176.055 175.800 -0.465 0.000 1.095 242 F CA -0.391 57.330 58.000 -0.466 0.000 1.038 242 F CB 1.253 39.906 39.000 -0.579 0.000 1.156 242 F HN 0.434 nan 8.300 nan 0.000 0.483 243 N N 1.389 119.879 118.700 -0.350 0.000 2.342 243 N HA 0.691 5.437 4.740 0.011 0.000 0.293 243 N C -0.854 174.399 175.510 -0.427 0.000 1.026 243 N CA -0.191 52.636 53.050 -0.372 0.000 0.857 243 N CB 1.946 40.229 38.487 -0.341 0.000 1.256 243 N HN 0.813 nan 8.380 nan 0.000 0.484 244 G N 0.174 108.447 108.800 -0.878 0.000 2.725 244 G HA2 0.468 4.435 3.960 0.011 0.000 0.288 244 G HA3 0.468 4.435 3.960 0.011 0.000 0.288 244 G C -1.572 172.882 174.900 -0.743 0.000 1.399 244 G CA -0.312 44.267 45.100 -0.868 0.000 0.859 244 G HN 0.451 nan 8.290 nan 0.000 0.479 245 T N -0.614 113.785 114.554 -0.258 0.000 2.908 245 T HA 0.519 4.875 4.350 0.011 0.000 0.290 245 T C 0.571 175.398 174.700 0.211 0.000 1.034 245 T CA -0.607 61.451 62.100 -0.071 0.000 1.010 245 T CB 1.279 70.081 68.868 -0.111 0.000 1.068 245 T HN 0.295 nan 8.240 nan 0.000 0.481 246 L N 2.647 123.984 121.223 0.190 0.000 2.640 246 L HA 0.417 4.763 4.340 0.011 0.000 0.230 246 L C 2.100 179.089 176.870 0.197 0.000 1.123 246 L CA -0.078 54.921 54.840 0.264 0.000 0.900 246 L CB 0.017 42.183 42.059 0.178 0.000 1.146 246 L HN 0.717 nan 8.230 nan 0.000 0.484 247 A N -0.400 122.475 122.820 0.093 0.000 2.267 247 A HA 0.140 4.467 4.320 0.011 0.000 0.213 247 A C 1.708 179.306 177.584 0.023 0.000 1.192 247 A CA 0.246 52.329 52.037 0.076 0.000 0.851 247 A CB 0.187 19.202 19.000 0.026 0.000 0.881 247 A HN 0.221 nan 8.150 nan 0.000 0.494 248 K N -0.785 119.609 120.400 -0.009 0.000 3.623 248 K HA 0.497 4.824 4.320 0.011 0.000 0.187 248 K C 2.091 178.652 176.600 -0.064 0.000 1.136 248 K CA 0.377 56.593 56.287 -0.120 0.000 1.555 248 K CB -0.268 32.122 32.500 -0.184 0.000 2.144 248 K HN 0.094 nan 8.250 nan 0.000 0.483 249 A N 0.844 123.664 122.820 -0.002 0.000 1.948 249 A HA -0.192 4.135 4.320 0.011 0.000 0.220 249 A C 1.987 179.499 177.584 -0.119 0.000 1.177 249 A CA 1.724 53.735 52.037 -0.043 0.000 0.636 249 A CB -0.954 17.965 19.000 -0.136 0.000 0.815 249 A HN 0.447 nan 8.150 nan 0.000 0.449 250 Y N -0.816 119.535 120.300 0.085 0.000 2.509 250 Y HA 0.211 4.767 4.550 0.011 0.000 0.293 250 Y C 2.151 178.089 175.900 0.063 0.000 1.133 250 Y CA 0.369 58.511 58.100 0.071 0.000 1.283 250 Y CB -0.599 37.908 38.460 0.078 0.000 1.001 250 Y HN 0.495 nan 8.280 nan 0.000 0.555 251 G N -0.958 107.943 108.800 0.168 0.000 2.162 251 G HA2 -0.285 3.682 3.960 0.011 0.000 0.260 251 G HA3 -0.285 3.682 3.960 0.011 0.000 0.260 251 G C 0.532 175.516 174.900 0.140 0.000 0.976 251 G CA 0.555 45.735 45.100 0.133 0.000 0.655 251 G HN 0.268 nan 8.290 nan 0.000 0.533 252 V N -1.554 118.459 119.914 0.165 0.000 5.543 252 V HA 0.930 5.057 4.120 0.011 0.000 0.165 252 V C 0.257 176.513 176.094 0.270 0.000 1.117 252 V CA 0.586 62.990 62.300 0.172 0.000 1.362 252 V CB 0.312 32.219 31.823 0.141 0.000 2.295 252 V HN 0.583 nan 8.190 nan 0.000 0.331 253 F N -0.678 119.305 119.950 0.055 0.000 2.693 253 F HA 0.697 5.230 4.527 0.011 0.000 0.309 253 F C -0.029 175.821 175.800 0.083 0.000 1.129 253 F CA 0.332 58.364 58.000 0.054 0.000 0.948 253 F CB 1.473 40.492 39.000 0.031 0.000 1.315 253 F HN 0.910 nan 8.300 nan 0.000 0.447 254 G N 1.126 109.491 108.800 -0.725 0.000 2.663 254 G HA2 0.472 4.439 3.960 0.011 0.000 0.686 254 G HA3 0.472 4.439 3.960 0.011 0.000 0.686 254 G C -0.835 173.988 174.900 -0.129 0.000 1.288 254 G CA -0.263 44.607 45.100 -0.382 0.000 0.836 254 G HN 1.741 nan 8.290 nan 0.000 0.584 255 G N -1.298 107.516 108.800 0.024 0.000 2.866 255 G HA2 1.151 5.118 3.960 0.011 0.000 0.289 255 G HA3 1.151 5.118 3.960 0.011 0.000 0.289 255 G C -0.911 174.180 174.900 0.318 0.000 1.396 255 G CA 0.298 45.444 45.100 0.077 0.000 0.848 255 G HN 2.253 nan 8.290 nan 0.000 0.515 256 Y N -1.899 118.525 120.300 0.206 0.000 2.713 256 Y HA 0.746 5.303 4.550 0.011 0.000 0.335 256 Y C -0.912 175.122 175.900 0.224 0.000 1.222 256 Y CA -1.774 56.505 58.100 0.298 0.000 1.061 256 Y CB 0.942 39.516 38.460 0.190 0.000 1.314 256 Y HN 0.827 nan 8.280 nan 0.000 0.453 257 I N 0.292 121.194 120.570 0.553 0.000 2.740 257 I HA 1.059 5.236 4.170 0.011 0.000 0.303 257 I C -1.052 175.305 176.117 0.399 0.000 1.044 257 I CA -1.350 60.167 61.300 0.361 0.000 1.064 257 I CB 2.366 40.504 38.000 0.231 0.000 1.249 257 I HN 0.983 nan 8.210 nan 0.000 0.433 258 A N 3.551 126.549 122.820 0.297 0.000 2.374 258 A HA 1.011 5.337 4.320 0.011 0.000 0.305 258 A C -0.495 177.206 177.584 0.195 0.000 1.053 258 A CA 0.076 52.254 52.037 0.234 0.000 0.726 258 A CB 1.416 20.564 19.000 0.247 0.000 1.229 258 A HN 1.630 nan 8.150 nan 0.000 0.431 259 A N 0.723 123.634 122.820 0.151 0.000 2.552 259 A HA 0.808 5.135 4.320 0.011 0.000 0.308 259 A C 0.089 177.733 177.584 0.099 0.000 1.114 259 A CA 0.166 52.274 52.037 0.119 0.000 0.610 259 A CB -0.395 18.662 19.000 0.094 0.000 1.402 259 A HN 2.316 nan 8.150 nan 0.000 0.563 260 S N 0.030 115.781 115.700 0.086 0.000 2.584 260 S HA 0.490 4.966 4.470 0.011 0.000 0.270 260 S C 1.363 175.999 174.600 0.059 0.000 1.346 260 S CA 0.385 58.628 58.200 0.072 0.000 1.018 260 S CB 1.118 64.360 63.200 0.070 0.000 0.899 260 S HN 2.234 nan 8.310 nan 0.000 0.542 261 A N 2.025 124.873 122.820 0.045 0.000 1.917 261 A HA -0.151 4.176 4.320 0.011 0.000 0.219 261 A C 2.330 179.932 177.584 0.029 0.000 1.182 261 A CA 1.812 53.867 52.037 0.030 0.000 0.633 261 A CB -0.934 18.080 19.000 0.023 0.000 0.819 261 A HN 0.959 nan 8.150 nan 0.000 0.448 262 R N -1.501 119.022 120.500 0.040 0.000 2.094 262 R HA -0.215 4.132 4.340 0.011 0.000 0.239 262 R C 2.234 178.562 176.300 0.046 0.000 1.137 262 R CA 2.204 58.330 56.100 0.044 0.000 0.943 262 R CB -0.352 29.982 30.300 0.058 0.000 0.850 262 R HN 0.522 nan 8.270 nan 0.000 0.433 263 M N -0.058 119.581 119.600 0.066 0.000 2.080 263 M HA -0.141 4.346 4.480 0.011 0.000 0.260 263 M C 1.919 178.249 176.300 0.051 0.000 1.068 263 M CA 1.610 56.956 55.300 0.077 0.000 1.109 263 M CB -0.127 32.539 32.600 0.110 0.000 1.342 263 M HN 0.056 nan 8.290 nan 0.000 0.405 264 V N 0.388 120.326 119.914 0.040 0.000 2.343 264 V HA -0.268 3.859 4.120 0.011 0.000 0.247 264 V C 2.152 178.216 176.094 -0.051 0.000 1.051 264 V CA 2.271 64.574 62.300 0.004 0.000 1.036 264 V CB -0.967 30.858 31.823 0.004 0.000 0.654 264 V HN 0.514 nan 8.190 nan 0.000 0.451 265 D N -0.054 120.328 120.400 -0.030 0.000 2.144 265 D HA -0.105 4.542 4.640 0.011 0.000 0.200 265 D C 2.153 178.448 176.300 -0.009 0.000 0.978 265 D CA 1.487 55.462 54.000 -0.041 0.000 0.833 265 D CB -0.081 40.711 40.800 -0.013 0.000 0.961 265 D HN 0.374 nan 8.370 nan 0.000 0.470 266 A N -0.019 122.818 122.820 0.029 0.000 1.877 266 A HA -0.116 4.211 4.320 0.011 0.000 0.216 266 A C 2.583 180.241 177.584 0.122 0.000 1.186 266 A CA 1.642 53.734 52.037 0.091 0.000 0.620 266 A CB -0.883 18.105 19.000 -0.021 0.000 0.822 266 A HN 0.175 nan 8.150 nan 0.000 0.443 267 V N 1.316 121.253 119.914 0.039 0.000 2.255 267 V HA -0.321 3.806 4.120 0.011 0.000 0.247 267 V C 2.728 178.811 176.094 -0.019 0.000 1.051 267 V CA 2.586 64.920 62.300 0.058 0.000 1.018 267 V CB -1.024 30.852 31.823 0.088 0.000 0.641 267 V HN 0.860 nan 8.190 nan 0.000 0.445 268 R N 0.615 120.973 120.500 -0.238 0.000 2.193 268 R HA -0.072 4.274 4.340 0.011 0.000 0.229 268 R C 1.884 178.048 176.300 -0.226 0.000 1.110 268 R CA 1.966 57.711 56.100 -0.592 0.000 0.988 268 R CB -0.941 28.724 30.300 -1.058 0.000 0.871 268 R HN 0.398 nan 8.270 nan 0.000 0.458 269 S N -1.062 114.587 115.700 -0.085 0.000 2.486 269 S HA 0.151 4.628 4.470 0.011 0.000 0.220 269 S C 0.560 175.032 174.600 -0.213 0.000 1.011 269 S CA 0.263 58.387 58.200 -0.127 0.000 0.921 269 S CB -0.066 63.061 63.200 -0.123 0.000 0.785 269 S HN 0.414 nan 8.310 nan 0.000 0.517 270 Y N 0.746 121.046 120.300 0.000 0.000 2.483 270 Y HA 0.497 5.053 4.550 0.011 0.000 0.258 270 Y C 1.011 176.970 175.900 0.098 0.000 1.083 270 Y CA -0.420 57.702 58.100 0.037 0.000 1.283 270 Y CB 0.239 38.699 38.460 0.000 0.000 1.178 270 Y HN 0.107 nan 8.280 nan 0.000 0.515 271 A N 2.524 125.500 122.820 0.260 0.000 2.376 271 A HA 0.246 4.572 4.320 0.011 0.000 0.298 271 A C -1.581 176.206 177.584 0.338 0.000 1.271 271 A CA -1.318 50.894 52.037 0.292 0.000 0.926 271 A CB -0.008 19.198 19.000 0.344 0.000 1.141 271 A HN 0.074 nan 8.150 nan 0.000 0.539 272 P HA -0.192 nan 4.420 nan 0.000 0.216 272 P C 1.629 179.188 177.300 0.431 0.000 1.150 272 P CA 2.040 65.417 63.100 0.461 0.000 0.843 272 P CB 0.023 31.912 31.700 0.315 0.000 0.787 273 G N -1.212 107.797 108.800 0.347 0.000 2.448 273 G HA2 -0.258 3.708 3.960 0.011 0.000 0.219 273 G HA3 -0.258 3.708 3.960 0.011 0.000 0.219 273 G C 1.337 176.479 174.900 0.403 0.000 1.127 273 G CA 0.273 45.578 45.100 0.342 0.000 0.766 273 G HN 0.254 nan 8.290 nan 0.000 0.552 274 F N 0.859 120.982 119.950 0.289 0.000 2.188 274 F HA 0.248 4.782 4.527 0.011 0.000 0.289 274 F C 2.436 178.225 175.800 -0.017 0.000 1.082 274 F CA 0.459 58.512 58.000 0.089 0.000 1.282 274 F CB -0.100 38.872 39.000 -0.046 0.000 1.060 274 F HN 0.051 nan 8.300 nan 0.000 0.493 275 I N -0.264 120.389 120.570 0.138 0.000 2.127 275 I HA -0.307 3.870 4.170 0.011 0.000 0.241 275 I C 1.237 177.131 176.117 -0.373 0.000 1.075 275 I CA 1.582 62.765 61.300 -0.196 0.000 1.334 275 I CB -0.613 37.139 38.000 -0.413 0.000 1.040 275 I HN 0.012 nan 8.210 nan 0.000 0.405 276 F N 0.546 120.484 119.950 -0.019 0.000 2.777 276 F HA 0.232 4.766 4.527 0.013 0.000 0.291 276 F C 0.721 176.496 175.800 -0.042 0.000 1.187 276 F CA 0.046 58.031 58.000 -0.025 0.000 1.406 276 F CB -0.051 38.955 39.000 0.009 0.000 0.982 276 F HN -0.147 nan 8.300 nan 0.000 0.509 277 S N -0.617 115.087 115.700 0.007 0.000 2.541 277 S HA 0.405 4.881 4.470 0.011 0.000 0.280 277 S C -0.073 174.474 174.600 -0.089 0.000 1.112 277 S CA -0.611 57.587 58.200 -0.003 0.000 0.925 277 S CB 1.008 64.223 63.200 0.024 0.000 1.067 277 S HN 0.037 nan 8.310 nan 0.000 0.479 278 T N 3.455 117.984 114.554 -0.042 0.000 2.946 278 T HA 0.172 4.529 4.350 0.011 0.000 0.311 278 T C 0.636 175.290 174.700 -0.077 0.000 1.063 278 T CA 0.094 62.160 62.100 -0.056 0.000 1.139 278 T CB 0.175 69.037 68.868 -0.010 0.000 0.994 278 T HN 0.761 nan 8.240 nan 0.000 0.547 279 S N 2.999 118.630 115.700 -0.116 0.000 2.593 279 S HA 0.345 4.822 4.470 0.011 0.000 0.269 279 S C 0.168 174.832 174.600 0.107 0.000 1.334 279 S CA -1.106 57.030 58.200 -0.106 0.000 1.015 279 S CB 0.300 63.299 63.200 -0.335 0.000 0.912 279 S HN 0.446 nan 8.310 nan 0.000 0.541 280 L N 2.275 123.640 121.223 0.236 0.000 2.543 280 L HA 0.253 4.600 4.340 0.011 0.000 0.285 280 L C -2.145 174.856 176.870 0.219 0.000 1.236 280 L CA -1.234 53.755 54.840 0.248 0.000 0.871 280 L CB -0.732 41.469 42.059 0.237 0.000 1.121 280 L HN 0.557 nan 8.230 nan 0.000 0.501 281 P HA 0.048 nan 4.420 nan 0.000 0.265 281 P C -2.029 175.212 177.300 -0.099 0.000 1.193 281 P CA -0.804 62.300 63.100 0.007 0.000 0.765 281 P CB 0.182 31.866 31.700 -0.027 0.000 0.823 282 P HA -0.291 nan 4.420 nan 0.000 0.216 282 P C 1.281 178.310 177.300 -0.451 0.000 1.154 282 P CA 2.195 65.045 63.100 -0.417 0.000 0.865 282 P CB -0.288 31.082 31.700 -0.551 0.000 0.789 283 A N -0.602 122.021 122.820 -0.329 0.000 1.908 283 A HA -0.212 4.115 4.320 0.011 0.000 0.218 283 A C 2.105 179.607 177.584 -0.137 0.000 1.181 283 A CA 1.615 53.513 52.037 -0.231 0.000 0.627 283 A CB -1.520 17.375 19.000 -0.175 0.000 0.818 283 A HN 0.052 nan 8.150 nan 0.000 0.445 284 I N -0.006 120.508 120.570 -0.092 0.000 2.179 284 I HA -0.255 3.922 4.170 0.011 0.000 0.242 284 I C 2.947 179.052 176.117 -0.020 0.000 1.088 284 I CA 1.514 62.807 61.300 -0.012 0.000 1.357 284 I CB -1.726 36.321 38.000 0.078 0.000 1.051 284 I HN 0.368 nan 8.210 nan 0.000 0.409 285 A N 0.864 123.634 122.820 -0.083 0.000 1.902 285 A HA -0.109 4.218 4.320 0.011 0.000 0.217 285 A C 2.594 180.167 177.584 -0.018 0.000 1.181 285 A CA 2.015 54.002 52.037 -0.082 0.000 0.623 285 A CB -0.801 18.059 19.000 -0.235 0.000 0.818 285 A HN 0.421 nan 8.150 nan 0.000 0.443 286 A N -0.399 122.419 122.820 -0.005 0.000 1.883 286 A HA 0.074 4.401 4.320 0.011 0.000 0.217 286 A C 2.447 180.044 177.584 0.022 0.000 1.186 286 A CA 2.107 54.190 52.037 0.076 0.000 0.624 286 A CB -1.476 17.558 19.000 0.056 0.000 0.822 286 A HN 0.741 nan 8.150 nan 0.000 0.444 287 G N -0.709 108.085 108.800 -0.009 0.000 2.421 287 G HA2 0.012 3.979 3.960 0.011 0.000 0.216 287 G HA3 0.012 3.979 3.960 0.011 0.000 0.216 287 G C 1.781 176.683 174.900 0.003 0.000 1.171 287 G CA 1.567 46.663 45.100 -0.006 0.000 0.775 287 G HN 0.839 nan 8.290 nan 0.000 0.543 288 A N -0.120 122.703 122.820 0.005 0.000 1.902 288 A HA -0.100 4.227 4.320 0.011 0.000 0.217 288 A C 2.291 179.820 177.584 -0.091 0.000 1.181 288 A CA 2.023 54.051 52.037 -0.016 0.000 0.623 288 A CB -0.509 18.494 19.000 0.004 0.000 0.818 288 A HN 0.391 nan 8.150 nan 0.000 0.443 289 Q N -0.496 119.262 119.800 -0.070 0.000 2.096 289 Q HA -0.184 4.162 4.340 0.011 0.000 0.204 289 Q C 2.295 178.256 176.000 -0.066 0.000 0.982 289 Q CA 1.726 57.477 55.803 -0.088 0.000 0.850 289 Q CB -0.326 28.383 28.738 -0.048 0.000 0.901 289 Q HN 0.616 nan 8.270 nan 0.000 0.422 290 A N -0.107 122.698 122.820 -0.026 0.000 1.930 290 A HA -0.151 4.175 4.320 0.011 0.000 0.217 290 A C 2.250 179.842 177.584 0.014 0.000 1.175 290 A CA 1.789 53.825 52.037 -0.002 0.000 0.627 290 A CB -0.714 18.286 19.000 -0.001 0.000 0.815 290 A HN 0.422 nan 8.150 nan 0.000 0.443 291 S N -0.325 115.377 115.700 0.003 0.000 2.348 291 S HA -0.130 4.347 4.470 0.011 0.000 0.221 291 S C 1.926 176.609 174.600 0.138 0.000 1.033 291 S CA 1.471 59.720 58.200 0.082 0.000 1.010 291 S CB -0.507 62.783 63.200 0.151 0.000 0.891 291 S HN 0.484 nan 8.310 nan 0.000 0.442 292 I N 1.661 122.150 120.570 -0.134 0.000 2.163 292 I HA -0.222 3.955 4.170 0.011 0.000 0.243 292 I C 2.807 178.901 176.117 -0.039 0.000 1.085 292 I CA 1.268 62.409 61.300 -0.265 0.000 1.347 292 I CB -0.608 37.059 38.000 -0.554 0.000 1.044 292 I HN 0.387 nan 8.210 nan 0.000 0.408 293 A N 0.541 123.336 122.820 -0.040 0.000 1.908 293 A HA -0.281 4.046 4.320 0.011 0.000 0.218 293 A C 2.256 179.857 177.584 0.029 0.000 1.181 293 A CA 1.737 53.765 52.037 -0.015 0.000 0.627 293 A CB -1.037 17.959 19.000 -0.007 0.000 0.818 293 A HN 0.474 nan 8.150 nan 0.000 0.445 294 F N 0.405 120.313 119.950 -0.069 0.000 2.113 294 F HA -0.069 4.465 4.527 0.011 0.000 0.297 294 F C 1.815 177.581 175.800 -0.056 0.000 1.103 294 F CA 1.652 59.600 58.000 -0.086 0.000 1.248 294 F CB -0.215 38.677 39.000 -0.180 0.000 0.999 294 F HN 0.115 nan 8.300 nan 0.000 0.475 295 L N 0.257 121.539 121.223 0.098 0.000 2.456 295 L HA -0.164 4.183 4.340 0.011 0.000 0.224 295 L C 2.082 178.913 176.870 -0.066 0.000 1.148 295 L CA 0.930 55.783 54.840 0.023 0.000 0.825 295 L CB -0.601 41.571 42.059 0.187 0.000 0.937 295 L HN 0.117 nan 8.230 nan 0.000 0.450 296 K N -0.293 120.063 120.400 -0.073 0.000 2.288 296 K HA -0.041 4.285 4.320 0.011 0.000 0.201 296 K C 1.116 177.633 176.600 -0.139 0.000 1.048 296 K CA 0.858 57.091 56.287 -0.090 0.000 0.956 296 K CB -0.179 32.273 32.500 -0.081 0.000 0.746 296 K HN 0.435 nan 8.250 nan 0.000 0.461 297 T N -2.688 111.729 114.554 -0.229 0.000 2.847 297 T HA 0.363 4.719 4.350 0.011 0.000 0.279 297 T C 1.390 175.948 174.700 -0.236 0.000 0.984 297 T CA -0.281 61.671 62.100 -0.246 0.000 0.988 297 T CB 1.650 70.319 68.868 -0.332 0.000 1.040 297 T HN 0.028 nan 8.240 nan 0.000 0.528 298 A N 0.498 123.210 122.820 -0.179 0.000 1.948 298 A HA -0.125 4.202 4.320 0.011 0.000 0.220 298 A C 2.309 179.794 177.584 -0.165 0.000 1.177 298 A CA 1.488 53.442 52.037 -0.138 0.000 0.636 298 A CB -0.919 18.023 19.000 -0.096 0.000 0.815 298 A HN 0.890 nan 8.150 nan 0.000 0.449 299 E N -0.565 119.487 120.200 -0.248 0.000 2.153 299 E HA -0.127 4.229 4.350 0.011 0.000 0.194 299 E C 2.186 178.616 176.600 -0.283 0.000 0.988 299 E CA 1.078 57.327 56.400 -0.252 0.000 0.811 299 E CB -0.651 28.852 29.700 -0.328 0.000 0.746 299 E HN 0.607 nan 8.360 nan 0.000 0.466 300 G N 1.119 109.653 108.800 -0.443 0.000 2.402 300 G HA2 -0.269 3.698 3.960 0.011 0.000 0.216 300 G HA3 -0.269 3.698 3.960 0.011 0.000 0.216 300 G C 1.553 176.382 174.900 -0.118 0.000 1.162 300 G CA 0.314 45.267 45.100 -0.246 0.000 0.777 300 G HN 0.139 nan 8.290 nan 0.000 0.539 301 Q N 0.625 120.348 119.800 -0.129 0.000 2.133 301 Q HA -0.120 4.226 4.340 0.011 0.000 0.208 301 Q C 2.566 178.522 176.000 -0.074 0.000 0.991 301 Q CA 1.400 57.147 55.803 -0.092 0.000 0.867 301 Q CB -0.290 28.399 28.738 -0.082 0.000 0.911 301 Q HN 0.524 nan 8.270 nan 0.000 0.417 302 K N -0.069 120.293 120.400 -0.062 0.000 2.063 302 K HA -0.114 4.212 4.320 0.011 0.000 0.208 302 K C 2.272 178.850 176.600 -0.036 0.000 1.048 302 K CA 1.036 57.300 56.287 -0.037 0.000 0.928 302 K CB -0.184 32.308 32.500 -0.014 0.000 0.713 302 K HN 0.177 nan 8.250 nan 0.000 0.442 303 L N 0.460 121.675 121.223 -0.013 0.000 2.056 303 L HA -0.173 4.174 4.340 0.011 0.000 0.207 303 L C 2.527 179.354 176.870 -0.072 0.000 1.078 303 L CA 1.254 56.087 54.840 -0.012 0.000 0.749 303 L CB -0.360 41.733 42.059 0.058 0.000 0.901 303 L HN 0.160 nan 8.230 nan 0.000 0.433 304 R N -0.022 120.422 120.500 -0.094 0.000 2.081 304 R HA -0.164 4.182 4.340 0.011 0.000 0.235 304 R C 1.922 178.141 176.300 -0.135 0.000 1.131 304 R CA 1.651 57.661 56.100 -0.150 0.000 0.960 304 R CB -0.413 29.785 30.300 -0.169 0.000 0.856 304 R HN 0.343 nan 8.270 nan 0.000 0.436 305 D N 0.573 120.913 120.400 -0.100 0.000 2.104 305 D HA -0.148 4.499 4.640 0.011 0.000 0.194 305 D C 1.818 178.058 176.300 -0.100 0.000 0.994 305 D CA 1.672 55.625 54.000 -0.080 0.000 0.830 305 D CB -0.315 40.450 40.800 -0.057 0.000 0.959 305 D HN 0.250 nan 8.370 nan 0.000 0.452 306 A N 0.570 123.305 122.820 -0.142 0.000 1.902 306 A HA -0.243 4.083 4.320 0.011 0.000 0.217 306 A C 2.125 179.498 177.584 -0.351 0.000 1.181 306 A CA 1.845 53.711 52.037 -0.284 0.000 0.623 306 A CB -0.718 18.104 19.000 -0.296 0.000 0.818 306 A HN 0.265 nan 8.150 nan 0.000 0.443 307 Q N -1.105 118.580 119.800 -0.192 0.000 2.030 307 Q HA -0.264 4.083 4.340 0.011 0.000 0.204 307 Q C 2.199 178.196 176.000 -0.006 0.000 0.986 307 Q CA 1.754 57.508 55.803 -0.082 0.000 0.843 307 Q CB -0.218 28.466 28.738 -0.090 0.000 0.904 307 Q HN 0.589 nan 8.270 nan 0.000 0.420 308 Q N 0.087 119.861 119.800 -0.043 0.000 2.077 308 Q HA -0.213 4.133 4.340 0.011 0.000 0.206 308 Q C 1.919 177.960 176.000 0.067 0.000 0.989 308 Q CA 1.670 57.483 55.803 0.016 0.000 0.853 308 Q CB -0.436 28.294 28.738 -0.014 0.000 0.907 308 Q HN 0.494 nan 8.270 nan 0.000 0.418 309 M N -0.859 118.770 119.600 0.050 0.000 2.200 309 M HA -0.136 4.350 4.480 0.011 0.000 0.265 309 M C 1.828 178.257 176.300 0.215 0.000 1.066 309 M CA 1.321 56.684 55.300 0.105 0.000 1.127 309 M CB -0.180 32.469 32.600 0.083 0.000 1.379 309 M HN 0.361 nan 8.290 nan 0.000 0.420 310 H N -0.773 118.341 119.070 0.073 0.000 2.387 310 H HA -0.093 4.469 4.556 0.011 0.000 0.299 310 H C 2.058 177.449 175.328 0.104 0.000 1.090 310 H CA 1.009 57.117 56.048 0.100 0.000 1.332 310 H CB 0.137 29.979 29.762 0.134 0.000 1.386 310 H HN 0.494 nan 8.280 nan 0.000 0.516 311 A N 1.394 124.357 122.820 0.239 0.000 1.877 311 A HA -0.186 4.141 4.320 0.011 0.000 0.216 311 A C 2.222 179.873 177.584 0.112 0.000 1.186 311 A CA 1.459 53.599 52.037 0.172 0.000 0.620 311 A CB -0.379 18.729 19.000 0.179 0.000 0.822 311 A HN 0.252 nan 8.150 nan 0.000 0.443 312 K N -0.363 120.102 120.400 0.109 0.000 2.063 312 K HA -0.109 4.218 4.320 0.011 0.000 0.208 312 K C 1.915 178.540 176.600 0.042 0.000 1.048 312 K CA 1.658 57.989 56.287 0.073 0.000 0.928 312 K CB -0.277 32.267 32.500 0.073 0.000 0.713 312 K HN 0.307 nan 8.250 nan 0.000 0.442 313 V N 1.572 121.517 119.914 0.052 0.000 2.307 313 V HA -0.250 3.876 4.120 0.011 0.000 0.245 313 V C 2.275 178.347 176.094 -0.037 0.000 1.045 313 V CA 1.405 63.711 62.300 0.010 0.000 1.024 313 V CB -0.499 31.334 31.823 0.017 0.000 0.651 313 V HN 0.330 nan 8.190 nan 0.000 0.449 314 L N 0.571 121.776 121.223 -0.030 0.000 2.013 314 L HA -0.218 4.128 4.340 0.011 0.000 0.212 314 L C 2.398 179.188 176.870 -0.134 0.000 1.073 314 L CA 2.021 56.796 54.840 -0.108 0.000 0.753 314 L CB -0.887 41.121 42.059 -0.085 0.000 0.890 314 L HN 0.263 nan 8.230 nan 0.000 0.432 315 K N -1.224 119.133 120.400 -0.072 0.000 2.057 315 K HA -0.183 4.143 4.320 0.011 0.000 0.207 315 K C 2.122 178.671 176.600 -0.084 0.000 1.049 315 K CA 1.875 58.118 56.287 -0.074 0.000 0.931 315 K CB -0.306 32.179 32.500 -0.025 0.000 0.714 315 K HN 0.374 nan 8.250 nan 0.000 0.440 316 M N 0.537 120.099 119.600 -0.064 0.000 2.080 316 M HA -0.180 4.307 4.480 0.011 0.000 0.260 316 M C 2.157 178.400 176.300 -0.094 0.000 1.068 316 M CA 1.588 56.850 55.300 -0.063 0.000 1.109 316 M CB -0.168 32.407 32.600 -0.043 0.000 1.342 316 M HN 0.083 nan 8.290 nan 0.000 0.405 317 R N 0.230 120.657 120.500 -0.121 0.000 2.115 317 R HA -0.015 4.331 4.340 0.011 0.000 0.230 317 R C 2.054 178.237 176.300 -0.194 0.000 1.111 317 R CA 1.119 57.126 56.100 -0.155 0.000 0.976 317 R CB -0.752 29.439 30.300 -0.181 0.000 0.870 317 R HN 0.448 nan 8.270 nan 0.000 0.445 318 L N 0.759 121.849 121.223 -0.221 0.000 2.072 318 L HA -0.121 4.225 4.340 0.011 0.000 0.205 318 L C 2.397 179.142 176.870 -0.208 0.000 1.079 318 L CA 1.349 56.031 54.840 -0.263 0.000 0.752 318 L CB -0.362 41.517 42.059 -0.300 0.000 0.906 318 L HN 0.127 nan 8.230 nan 0.000 0.436 319 K N 0.285 120.595 120.400 -0.149 0.000 2.097 319 K HA -0.117 4.210 4.320 0.011 0.000 0.206 319 K C 2.137 178.676 176.600 -0.103 0.000 1.049 319 K CA 1.302 57.522 56.287 -0.112 0.000 0.933 319 K CB -0.224 32.229 32.500 -0.079 0.000 0.717 319 K HN 0.253 nan 8.250 nan 0.000 0.442 320 A N 1.069 123.827 122.820 -0.103 0.000 2.125 320 A HA -0.071 4.256 4.320 0.011 0.000 0.219 320 A C 1.661 179.189 177.584 -0.094 0.000 1.156 320 A CA 0.990 52.975 52.037 -0.086 0.000 0.671 320 A CB -0.391 18.562 19.000 -0.078 0.000 0.794 320 A HN 0.186 nan 8.150 nan 0.000 0.459 321 L N -0.478 120.663 121.223 -0.137 0.000 2.688 321 L HA 0.228 4.575 4.340 0.011 0.000 0.234 321 L C 1.251 178.041 176.870 -0.132 0.000 1.192 321 L CA 0.257 55.010 54.840 -0.145 0.000 0.984 321 L CB -0.554 41.374 42.059 -0.219 0.000 1.232 321 L HN 0.506 nan 8.230 nan 0.000 0.465 322 G N 1.434 110.178 108.800 -0.094 0.000 2.333 322 G HA2 -0.318 3.648 3.960 0.011 0.000 0.296 322 G HA3 -0.318 3.648 3.960 0.011 0.000 0.296 322 G C -0.185 174.667 174.900 -0.080 0.000 1.059 322 G CA 0.139 45.205 45.100 -0.056 0.000 1.050 322 G HN 0.369 nan 8.290 nan 0.000 0.508 323 M N 0.841 120.365 119.600 -0.127 0.000 2.035 323 M HA 0.382 4.869 4.480 0.011 0.000 0.286 323 M C -2.623 173.615 176.300 -0.102 0.000 0.907 323 M CA -2.058 53.146 55.300 -0.161 0.000 0.935 323 M CB 2.267 34.672 32.600 -0.326 0.000 1.557 323 M HN -0.009 nan 8.290 nan 0.000 0.426 324 P HA 0.342 nan 4.420 nan 0.000 0.282 324 P C -1.374 175.908 177.300 -0.031 0.000 1.274 324 P CA -0.230 62.850 63.100 -0.032 0.000 0.770 324 P CB 0.139 31.837 31.700 -0.004 0.000 0.867 325 I N 0.381 120.922 120.570 -0.047 0.000 2.582 325 I HA 0.526 4.703 4.170 0.011 0.000 0.292 325 I C -0.693 175.389 176.117 -0.058 0.000 1.066 325 I CA -1.225 60.053 61.300 -0.037 0.000 1.053 325 I CB 1.991 39.964 38.000 -0.046 0.000 1.241 325 I HN 0.161 nan 8.210 nan 0.000 0.421 326 I N 4.427 124.958 120.570 -0.064 0.000 2.379 326 I HA 0.202 4.379 4.170 0.011 0.000 0.290 326 I C -0.458 175.529 176.117 -0.218 0.000 1.063 326 I CA 0.201 61.403 61.300 -0.164 0.000 1.351 326 I CB 0.322 38.218 38.000 -0.174 0.000 1.410 326 I HN 0.715 nan 8.210 nan 0.000 0.505 327 D N 7.333 127.604 120.400 -0.215 0.000 2.494 327 D HA 0.076 4.723 4.640 0.011 0.000 0.217 327 D C 0.780 176.995 176.300 -0.143 0.000 1.153 327 D CA -0.039 53.889 54.000 -0.120 0.000 0.954 327 D CB 0.342 41.110 40.800 -0.053 0.000 1.034 327 D HN 0.497 nan 8.370 nan 0.000 0.518 328 H N 2.508 121.606 119.070 0.046 0.000 2.553 328 H HA 0.153 4.716 4.556 0.011 0.000 0.269 328 H C 1.418 176.854 175.328 0.180 0.000 1.011 328 H CA 0.768 56.869 56.048 0.089 0.000 1.150 328 H CB 0.332 30.120 29.762 0.044 0.000 1.339 328 H HN 0.693 nan 8.280 nan 0.000 0.604 329 G N 1.374 110.313 108.800 0.232 0.000 2.136 329 G HA2 -0.299 3.667 3.960 0.011 0.000 0.242 329 G HA3 -0.299 3.667 3.960 0.011 0.000 0.242 329 G C 0.571 175.717 174.900 0.410 0.000 0.989 329 G CA 0.588 45.869 45.100 0.302 0.000 0.682 329 G HN 0.616 nan 8.290 nan 0.000 0.522 330 S N -1.451 114.387 115.700 0.230 0.000 2.776 330 S HA 0.664 5.141 4.470 0.011 0.000 0.306 330 S C 1.059 175.767 174.600 0.181 0.000 1.114 330 S CA 0.344 58.672 58.200 0.213 0.000 0.973 330 S CB 0.823 63.868 63.200 -0.257 0.000 1.250 330 S HN 1.098 nan 8.310 nan 0.000 0.549 331 H N -0.908 118.251 119.070 0.149 0.000 2.555 331 H HA 0.449 5.012 4.556 0.011 0.000 0.269 331 H C 0.098 175.445 175.328 0.033 0.000 0.988 331 H CA 0.006 56.092 56.048 0.063 0.000 1.178 331 H CB -0.520 29.224 29.762 -0.031 0.000 1.373 331 H HN 0.381 nan 8.280 nan 0.000 0.588 332 I N 1.896 122.227 120.570 -0.398 0.000 2.395 332 I HA 0.145 4.321 4.170 0.011 0.000 0.289 332 I C -0.595 175.494 176.117 -0.046 0.000 1.023 332 I CA -0.904 60.248 61.300 -0.245 0.000 1.350 332 I CB 1.949 39.734 38.000 -0.359 0.000 1.409 332 I HN 0.031 nan 8.210 nan 0.000 0.507 333 V N 8.195 128.143 119.914 0.056 0.000 2.266 333 V HA 0.300 4.426 4.120 0.011 0.000 0.271 333 V C -2.320 173.853 176.094 0.133 0.000 1.032 333 V CA -1.528 60.829 62.300 0.095 0.000 0.806 333 V CB 0.733 32.624 31.823 0.114 0.000 1.052 333 V HN 0.571 nan 8.190 nan 0.000 0.449 334 P HA 0.375 nan 4.420 nan 0.000 0.292 334 P C -0.698 176.647 177.300 0.076 0.000 1.287 334 P CA -0.403 62.733 63.100 0.061 0.000 0.800 334 P CB 2.034 33.751 31.700 0.029 0.000 0.945 335 V N 4.838 124.812 119.914 0.099 0.000 2.334 335 V HA 0.149 4.275 4.120 0.011 0.000 0.281 335 V C 0.335 176.487 176.094 0.096 0.000 1.016 335 V CA -0.766 61.593 62.300 0.099 0.000 0.832 335 V CB 1.718 33.633 31.823 0.153 0.000 0.999 335 V HN 0.272 nan 8.190 nan 0.000 0.439 336 V N 6.687 126.653 119.914 0.087 0.000 2.455 336 V HA 0.197 4.324 4.120 0.011 0.000 0.273 336 V C 0.989 177.159 176.094 0.126 0.000 1.045 336 V CA 0.001 62.353 62.300 0.086 0.000 0.976 336 V CB 1.135 32.996 31.823 0.065 0.000 0.993 336 V HN 0.660 nan 8.190 nan 0.000 0.475 337 I N 3.273 123.918 120.570 0.125 0.000 2.628 337 I HA 0.229 4.405 4.170 0.011 0.000 0.255 337 I C 2.043 178.219 176.117 0.099 0.000 1.119 337 I CA 1.398 62.786 61.300 0.148 0.000 1.448 337 I CB -1.082 37.012 38.000 0.157 0.000 1.133 337 I HN 0.923 nan 8.210 nan 0.000 0.438 338 G N 1.293 110.133 108.800 0.066 0.000 2.157 338 G HA2 -0.209 3.757 3.960 0.011 0.000 0.248 338 G HA3 -0.209 3.757 3.960 0.011 0.000 0.248 338 G C 0.082 174.981 174.900 -0.001 0.000 0.979 338 G CA 0.428 45.547 45.100 0.031 0.000 0.650 338 G HN 0.471 nan 8.290 nan 0.000 0.529 339 D N -0.746 119.657 120.400 0.005 0.000 2.977 339 D HA 0.335 4.982 4.640 0.011 0.000 0.220 339 D C -1.810 174.508 176.300 0.030 0.000 1.267 339 D CA -0.920 53.061 54.000 -0.031 0.000 0.884 339 D CB 2.112 42.813 40.800 -0.166 0.000 1.667 339 D HN -0.029 nan 8.370 nan 0.000 0.536 340 P HA -0.076 nan 4.420 nan 0.000 0.219 340 P C 1.522 178.876 177.300 0.090 0.000 1.150 340 P CA 0.489 63.630 63.100 0.069 0.000 0.814 340 P CB 0.703 32.446 31.700 0.071 0.000 0.787 341 V N -0.109 119.858 119.914 0.088 0.000 2.407 341 V HA -0.182 3.945 4.120 0.011 0.000 0.245 341 V C 2.632 178.837 176.094 0.184 0.000 1.041 341 V CA 1.507 63.878 62.300 0.119 0.000 1.040 341 V CB -1.530 30.354 31.823 0.101 0.000 0.671 341 V HN 0.194 nan 8.190 nan 0.000 0.455 342 H N 0.262 119.345 119.070 0.021 0.000 2.319 342 H HA -0.175 4.388 4.556 0.011 0.000 0.299 342 H C 2.497 177.842 175.328 0.029 0.000 1.092 342 H CA 1.786 57.840 56.048 0.010 0.000 1.302 342 H CB -0.068 29.690 29.762 -0.006 0.000 1.373 342 H HN 0.411 nan 8.280 nan 0.000 0.497 343 T N 0.781 115.440 114.554 0.176 0.000 2.665 343 T HA -0.201 4.155 4.350 0.011 0.000 0.268 343 T C 1.915 176.672 174.700 0.095 0.000 1.035 343 T CA 1.538 63.709 62.100 0.118 0.000 1.151 343 T CB -0.131 68.792 68.868 0.093 0.000 0.862 343 T HN 0.336 nan 8.240 nan 0.000 0.438 344 K N 0.862 121.320 120.400 0.096 0.000 2.057 344 K HA 0.013 4.339 4.320 0.011 0.000 0.206 344 K C 2.622 179.270 176.600 0.079 0.000 1.050 344 K CA 1.042 57.382 56.287 0.088 0.000 0.935 344 K CB -0.343 32.216 32.500 0.097 0.000 0.715 344 K HN 0.283 nan 8.250 nan 0.000 0.439 345 A N 0.823 123.686 122.820 0.072 0.000 1.873 345 A HA -0.170 4.156 4.320 0.011 0.000 0.218 345 A C 2.229 179.834 177.584 0.036 0.000 1.193 345 A CA 2.040 54.099 52.037 0.037 0.000 0.629 345 A CB -0.847 18.147 19.000 -0.011 0.000 0.826 345 A HN 0.184 nan 8.150 nan 0.000 0.447 346 V N -0.755 119.184 119.914 0.042 0.000 2.427 346 V HA -0.163 3.964 4.120 0.011 0.000 0.248 346 V C 2.704 178.866 176.094 0.114 0.000 1.051 346 V CA 2.199 64.546 62.300 0.079 0.000 1.048 346 V CB -0.576 31.314 31.823 0.112 0.000 0.666 346 V HN 0.616 nan 8.190 nan 0.000 0.456 347 S N -0.618 115.138 115.700 0.094 0.000 2.428 347 S HA -0.160 4.317 4.470 0.011 0.000 0.230 347 S C 1.677 176.328 174.600 0.085 0.000 1.014 347 S CA 1.142 59.394 58.200 0.087 0.000 0.957 347 S CB -0.306 62.933 63.200 0.066 0.000 0.784 347 S HN 0.622 nan 8.310 nan 0.000 0.499 348 D N 1.054 121.500 120.400 0.077 0.000 2.149 348 D HA -0.003 4.643 4.640 0.011 0.000 0.201 348 D C 1.870 178.220 176.300 0.084 0.000 0.972 348 D CA 1.016 55.057 54.000 0.068 0.000 0.835 348 D CB -0.240 40.603 40.800 0.072 0.000 0.966 348 D HN 0.426 nan 8.370 nan 0.000 0.476 349 M N -0.085 119.575 119.600 0.100 0.000 2.099 349 M HA -0.071 4.416 4.480 0.011 0.000 0.262 349 M C 2.222 178.635 176.300 0.188 0.000 1.067 349 M CA 0.944 56.318 55.300 0.122 0.000 1.124 349 M CB -0.141 32.533 32.600 0.125 0.000 1.353 349 M HN -0.030 nan 8.290 nan 0.000 0.410 350 L N -0.128 121.231 121.223 0.227 0.000 1.989 350 L HA -0.264 4.083 4.340 0.011 0.000 0.211 350 L C 2.457 179.473 176.870 0.243 0.000 1.071 350 L CA 1.300 56.319 54.840 0.297 0.000 0.749 350 L CB -0.770 41.431 42.059 0.238 0.000 0.890 350 L HN 0.340 nan 8.230 nan 0.000 0.431 351 L N -0.734 120.573 121.223 0.141 0.000 1.971 351 L HA -0.280 4.066 4.340 0.011 0.000 0.215 351 L C 2.705 179.638 176.870 0.105 0.000 1.072 351 L CA 1.979 56.846 54.840 0.045 0.000 0.758 351 L CB -0.153 41.803 42.059 -0.172 0.000 0.889 351 L HN 0.331 nan 8.230 nan 0.000 0.433 352 S N -0.912 114.859 115.700 0.120 0.000 2.348 352 S HA -0.130 4.347 4.470 0.011 0.000 0.219 352 S C 1.497 176.132 174.600 0.058 0.000 1.033 352 S CA 0.942 59.241 58.200 0.165 0.000 0.974 352 S CB -0.360 62.933 63.200 0.156 0.000 0.868 352 S HN 0.416 nan 8.310 nan 0.000 0.459 353 D N 0.340 120.713 120.400 -0.045 0.000 2.144 353 D HA -0.042 4.605 4.640 0.011 0.000 0.199 353 D C 0.888 176.873 176.300 -0.524 0.000 0.984 353 D CA 1.271 55.066 54.000 -0.342 0.000 0.834 353 D CB -0.088 40.390 40.800 -0.536 0.000 0.955 353 D HN 0.495 nan 8.370 nan 0.000 0.465 354 Y N -1.747 118.624 120.300 0.119 0.000 2.499 354 Y HA 0.334 4.890 4.550 0.011 0.000 0.253 354 Y C 1.623 177.616 175.900 0.154 0.000 1.105 354 Y CA 0.125 58.299 58.100 0.123 0.000 1.240 354 Y CB 0.862 39.387 38.460 0.108 0.000 1.289 354 Y HN -0.028 nan 8.280 nan 0.000 0.534 355 G N 0.955 109.916 108.800 0.269 0.000 2.160 355 G HA2 -0.264 3.703 3.960 0.011 0.000 0.251 355 G HA3 -0.264 3.703 3.960 0.011 0.000 0.251 355 G C -0.285 174.801 174.900 0.310 0.000 1.008 355 G CA 0.387 45.647 45.100 0.266 0.000 0.724 355 G HN 0.130 nan 8.290 nan 0.000 0.514 356 V N 1.317 121.429 119.914 0.331 0.000 2.334 356 V HA 0.373 4.500 4.120 0.011 0.000 0.267 356 V C 0.179 176.488 176.094 0.357 0.000 1.040 356 V CA -0.975 61.554 62.300 0.382 0.000 0.866 356 V CB 0.775 32.756 31.823 0.264 0.000 1.019 356 V HN 0.343 nan 8.190 nan 0.000 0.468 357 Y N 5.908 126.339 120.300 0.219 0.000 2.452 357 Y HA 0.556 5.113 4.550 0.011 0.000 0.348 357 Y C -0.211 175.751 175.900 0.104 0.000 0.985 357 Y CA -0.949 57.195 58.100 0.073 0.000 1.214 357 Y CB 1.385 39.837 38.460 -0.012 0.000 1.136 357 Y HN 0.359 nan 8.280 nan 0.000 0.523 358 V N 8.067 127.866 119.914 -0.192 0.000 2.501 358 V HA 0.296 4.423 4.120 0.011 0.000 0.277 358 V C -0.851 175.037 176.094 -0.344 0.000 1.004 358 V CA -0.609 61.425 62.300 -0.444 0.000 0.862 358 V CB 1.052 32.550 31.823 -0.541 0.000 1.035 358 V HN 0.814 nan 8.190 nan 0.000 0.448 359 Q N 8.681 128.214 119.800 -0.445 0.000 2.315 359 Q HA 0.289 4.636 4.340 0.011 0.000 0.289 359 Q C -2.332 173.616 176.000 -0.087 0.000 1.044 359 Q CA -0.599 55.137 55.803 -0.112 0.000 0.920 359 Q CB 1.045 29.745 28.738 -0.064 0.000 1.214 359 Q HN 0.584 nan 8.270 nan 0.000 0.392 360 P HA 0.126 nan 4.420 nan 0.000 0.282 360 P C -1.052 176.256 177.300 0.014 0.000 1.262 360 P CA 0.012 63.117 63.100 0.008 0.000 0.773 360 P CB 0.579 32.310 31.700 0.052 0.000 0.879 361 I N 4.621 125.191 120.570 -0.001 0.000 2.321 361 I HA 0.276 4.453 4.170 0.011 0.000 0.291 361 I C 0.837 176.976 176.117 0.036 0.000 0.998 361 I CA 0.043 61.349 61.300 0.010 0.000 1.227 361 I CB 0.715 38.707 38.000 -0.013 0.000 1.368 361 I HN 0.414 nan 8.210 nan 0.000 0.466 362 N N 5.552 124.281 118.700 0.050 0.000 3.167 362 N HA 0.426 5.173 4.740 0.011 0.000 0.323 362 N C -0.726 174.847 175.510 0.105 0.000 1.478 362 N CA -0.850 52.252 53.050 0.086 0.000 0.753 362 N CB 0.207 38.753 38.487 0.098 0.000 1.721 362 N HN 0.215 nan 8.380 nan 0.000 0.618 363 F N 0.943 120.897 119.950 0.006 0.000 2.518 363 F HA 0.339 4.873 4.527 0.011 0.000 0.359 363 F C -1.556 174.245 175.800 0.002 0.000 1.118 363 F CA -1.568 56.432 58.000 0.001 0.000 1.287 363 F CB 0.760 39.758 39.000 -0.002 0.000 1.132 363 F HN 0.449 nan 8.300 nan 0.000 0.587 364 P HA 0.084 nan 4.420 nan 0.000 0.261 364 P C 0.703 177.694 177.300 -0.515 0.000 1.352 364 P CA 0.404 62.684 63.100 -1.366 0.000 0.891 364 P CB 0.086 30.980 31.700 -1.345 0.000 1.383 365 T N -0.665 113.749 114.554 -0.233 0.000 2.904 365 T HA 0.038 4.395 4.350 0.011 0.000 0.267 365 T C 1.056 175.732 174.700 -0.041 0.000 1.059 365 T CA 1.003 63.045 62.100 -0.096 0.000 1.137 365 T CB -0.178 68.671 68.868 -0.031 0.000 0.879 365 T HN 0.086 nan 8.240 nan 0.000 0.467 366 V N -2.018 117.898 119.914 0.004 0.000 3.078 366 V HA 0.651 4.778 4.120 0.011 0.000 0.311 366 V C -3.266 172.926 176.094 0.163 0.000 1.138 366 V CA -3.386 58.945 62.300 0.053 0.000 1.007 366 V CB 1.841 33.689 31.823 0.041 0.000 1.045 366 V HN -0.217 nan 8.190 nan 0.000 0.432 367 P HA 0.268 nan 4.420 nan 0.000 0.269 367 P C -0.382 176.995 177.300 0.129 0.000 1.209 367 P CA -0.095 63.112 63.100 0.180 0.000 0.776 367 P CB 0.313 32.055 31.700 0.071 0.000 0.876 368 R N 1.746 122.279 120.500 0.056 0.000 2.585 368 R HA 0.237 4.584 4.340 0.011 0.000 0.275 368 R C 1.468 177.758 176.300 -0.015 0.000 1.018 368 R CA 1.394 57.478 56.100 -0.026 0.000 1.072 368 R CB -0.610 29.580 30.300 -0.184 0.000 0.953 368 R HN 0.893 nan 8.270 nan 0.000 0.419 369 G N 1.027 109.824 108.800 -0.005 0.000 2.217 369 G HA2 -0.325 3.641 3.960 0.011 0.000 0.246 369 G HA3 -0.325 3.641 3.960 0.011 0.000 0.246 369 G C 0.627 175.534 174.900 0.011 0.000 0.990 369 G CA 0.577 45.672 45.100 -0.007 0.000 0.627 369 G HN 0.683 nan 8.290 nan 0.000 0.522 370 T N -0.214 114.356 114.554 0.026 0.000 3.228 370 T HA 0.481 4.838 4.350 0.011 0.000 0.278 370 T C 0.509 175.233 174.700 0.040 0.000 1.014 370 T CA 0.535 62.653 62.100 0.030 0.000 0.904 370 T CB 0.228 69.109 68.868 0.022 0.000 1.110 370 T HN 0.551 nan 8.240 nan 0.000 0.541 371 E N 2.630 122.859 120.200 0.048 0.000 2.437 371 E HA 0.261 4.617 4.350 0.011 0.000 0.263 371 E C 0.274 176.905 176.600 0.051 0.000 1.030 371 E CA -0.160 56.273 56.400 0.054 0.000 0.934 371 E CB 0.781 30.518 29.700 0.062 0.000 0.943 371 E HN 0.788 nan 8.360 nan 0.000 0.444 372 R N 0.539 121.062 120.500 0.038 0.000 2.728 372 R HA 0.508 4.854 4.340 0.011 0.000 0.274 372 R C -1.065 175.226 176.300 -0.015 0.000 1.030 372 R CA -0.941 55.177 56.100 0.030 0.000 0.876 372 R CB 0.706 31.019 30.300 0.021 0.000 1.259 372 R HN 0.371 nan 8.270 nan 0.000 0.468 373 L N 0.903 122.102 121.223 -0.041 0.000 2.343 373 L HA 0.595 4.942 4.340 0.011 0.000 0.275 373 L C 0.128 176.851 176.870 -0.246 0.000 1.056 373 L CA -0.883 53.834 54.840 -0.204 0.000 0.804 373 L CB 1.416 43.343 42.059 -0.220 0.000 1.203 373 L HN 0.593 nan 8.230 nan 0.000 0.440 374 R N 2.605 122.876 120.500 -0.382 0.000 2.472 374 R HA 0.380 4.727 4.340 0.011 0.000 0.294 374 R C -1.485 174.660 176.300 -0.258 0.000 1.243 374 R CA -0.516 55.452 56.100 -0.219 0.000 1.023 374 R CB 0.628 30.858 30.300 -0.117 0.000 1.157 374 R HN 0.340 nan 8.270 nan 0.000 0.530 375 F N 1.723 121.680 119.950 0.012 0.000 2.443 375 F HA 0.187 4.721 4.527 0.012 0.000 0.353 375 F C 1.205 177.088 175.800 0.138 0.000 1.101 375 F CA 0.033 58.079 58.000 0.076 0.000 1.226 375 F CB 1.790 40.788 39.000 -0.003 0.000 1.140 375 F HN 0.321 nan 8.300 nan 0.000 0.557 376 T N 1.491 116.282 114.554 0.396 0.000 3.327 376 T HA 0.325 4.681 4.350 0.011 0.000 0.373 376 T C -2.856 172.068 174.700 0.372 0.000 1.589 376 T CA -2.247 60.085 62.100 0.387 0.000 1.497 376 T CB 0.257 69.405 68.868 0.466 0.000 1.032 376 T HN 0.179 nan 8.240 nan 0.000 0.640 377 P HA 0.194 nan 4.420 nan 0.000 0.267 377 P C 0.118 177.667 177.300 0.415 0.000 1.209 377 P CA 0.191 63.481 63.100 0.317 0.000 0.763 377 P CB 0.871 32.787 31.700 0.359 0.000 0.816 378 S N 3.798 119.858 115.700 0.601 0.000 2.766 378 S HA 0.555 5.031 4.470 0.011 0.000 0.307 378 S C -1.831 172.921 174.600 0.252 0.000 1.121 378 S CA -1.625 56.769 58.200 0.324 0.000 0.980 378 S CB 0.992 64.318 63.200 0.211 0.000 1.159 378 S HN 0.197 nan 8.310 nan 0.000 0.546 379 P HA -0.071 nan 4.420 nan 0.000 0.221 379 P C 1.536 178.894 177.300 0.095 0.000 1.145 379 P CA 1.200 64.285 63.100 -0.025 0.000 0.795 379 P CB -0.500 31.180 31.700 -0.034 0.000 0.775 380 V N -4.446 115.490 119.914 0.036 0.000 3.541 380 V HA 0.065 4.191 4.120 0.011 0.000 0.267 380 V C 0.799 176.813 176.094 -0.134 0.000 1.213 380 V CA 0.436 62.709 62.300 -0.044 0.000 1.149 380 V CB -2.102 29.670 31.823 -0.085 0.000 0.822 380 V HN 0.050 nan 8.190 nan 0.000 0.462 381 H N 3.065 122.173 119.070 0.064 0.000 2.923 381 H HA 0.357 4.920 4.556 0.011 0.000 0.251 381 H C 0.276 175.570 175.328 -0.057 0.000 1.741 381 H CA -0.272 55.734 56.048 -0.070 0.000 1.387 381 H CB -0.407 29.203 29.762 -0.254 0.000 1.740 381 H HN 0.722 nan 8.280 nan 0.000 0.544 382 D N 0.838 121.272 120.400 0.057 0.000 2.346 382 D HA -0.128 4.519 4.640 0.011 0.000 0.236 382 D C 1.238 177.439 176.300 -0.166 0.000 1.259 382 D CA -0.446 53.534 54.000 -0.033 0.000 0.898 382 D CB 0.952 41.787 40.800 0.059 0.000 1.178 382 D HN 0.099 nan 8.370 nan 0.000 0.457 383 L N 0.023 121.151 121.223 -0.158 0.000 2.079 383 L HA -0.186 4.160 4.340 0.011 0.000 0.210 383 L C 2.304 179.150 176.870 -0.041 0.000 1.081 383 L CA 1.902 56.673 54.840 -0.114 0.000 0.752 383 L CB -1.776 40.254 42.059 -0.048 0.000 0.896 383 L HN 0.686 nan 8.230 nan 0.000 0.433 384 K N -0.168 120.233 120.400 0.001 0.000 2.116 384 K HA -0.125 4.201 4.320 0.011 0.000 0.203 384 K C 1.731 178.372 176.600 0.069 0.000 1.052 384 K CA 0.653 56.957 56.287 0.028 0.000 0.952 384 K CB -0.493 32.030 32.500 0.039 0.000 0.729 384 K HN 0.337 nan 8.250 nan 0.000 0.446 385 Q N 1.194 121.060 119.800 0.111 0.000 2.045 385 Q HA -0.092 4.254 4.340 0.011 0.000 0.206 385 Q C 2.454 178.648 176.000 0.323 0.000 0.991 385 Q CA 1.680 57.628 55.803 0.241 0.000 0.851 385 Q CB -0.417 28.475 28.738 0.256 0.000 0.911 385 Q HN 0.435 nan 8.270 nan 0.000 0.418 386 I N 0.928 121.635 120.570 0.229 0.000 2.151 386 I HA -0.299 3.878 4.170 0.011 0.000 0.243 386 I C 2.186 178.249 176.117 -0.089 0.000 1.080 386 I CA 1.669 63.020 61.300 0.085 0.000 1.339 386 I CB -0.473 37.524 38.000 -0.005 0.000 1.039 386 I HN 0.195 nan 8.210 nan 0.000 0.409 387 D N 0.966 121.316 120.400 -0.084 0.000 2.144 387 D HA -0.136 4.511 4.640 0.011 0.000 0.199 387 D C 2.185 178.392 176.300 -0.155 0.000 0.984 387 D CA 1.565 55.460 54.000 -0.175 0.000 0.834 387 D CB -0.225 40.497 40.800 -0.129 0.000 0.955 387 D HN 0.287 nan 8.370 nan 0.000 0.465 388 G N 0.534 109.324 108.800 -0.017 0.000 2.459 388 G HA2 -0.268 3.699 3.960 0.011 0.000 0.217 388 G HA3 -0.268 3.699 3.960 0.011 0.000 0.217 388 G C 1.546 176.414 174.900 -0.054 0.000 1.183 388 G CA 1.090 46.215 45.100 0.042 0.000 0.776 388 G HN 0.387 nan 8.290 nan 0.000 0.552 389 L N 1.451 122.590 121.223 -0.140 0.000 2.046 389 L HA -0.066 4.281 4.340 0.011 0.000 0.208 389 L C 2.984 179.584 176.870 -0.452 0.000 1.077 389 L CA 2.460 57.053 54.840 -0.412 0.000 0.747 389 L CB -0.695 40.818 42.059 -0.910 0.000 0.896 389 L HN 0.246 nan 8.230 nan 0.000 0.432 390 V N -2.452 117.218 119.914 -0.405 0.000 2.343 390 V HA -0.304 3.822 4.120 0.011 0.000 0.247 390 V C 2.329 178.276 176.094 -0.246 0.000 1.051 390 V CA 2.152 64.226 62.300 -0.376 0.000 1.036 390 V CB -1.358 30.247 31.823 -0.362 0.000 0.654 390 V HN 0.671 nan 8.190 nan 0.000 0.451 391 H N 0.422 119.356 119.070 -0.226 0.000 2.421 391 H HA 0.076 4.638 4.556 0.011 0.000 0.298 391 H C 2.492 177.642 175.328 -0.297 0.000 1.087 391 H CA 1.067 57.002 56.048 -0.189 0.000 1.330 391 H CB 0.019 29.716 29.762 -0.107 0.000 1.388 391 H HN 0.609 nan 8.280 nan 0.000 0.526 392 A N 1.041 123.659 122.820 -0.336 0.000 1.858 392 A HA -0.183 4.144 4.320 0.011 0.000 0.216 392 A C 2.349 179.584 177.584 -0.582 0.000 1.190 392 A CA 1.335 52.843 52.037 -0.881 0.000 0.617 392 A CB -0.408 18.104 19.000 -0.813 0.000 0.827 392 A HN 0.250 nan 8.150 nan 0.000 0.443 393 M N -0.539 118.842 119.600 -0.364 0.000 2.108 393 M HA -0.157 4.330 4.480 0.011 0.000 0.261 393 M C 1.812 178.037 176.300 -0.126 0.000 1.066 393 M CA 1.791 56.947 55.300 -0.241 0.000 1.107 393 M CB -1.154 31.213 32.600 -0.388 0.000 1.356 393 M HN 0.435 nan 8.290 nan 0.000 0.406 394 D N 0.722 121.043 120.400 -0.132 0.000 2.078 394 D HA -0.084 4.563 4.640 0.011 0.000 0.193 394 D C 2.160 178.494 176.300 0.057 0.000 0.990 394 D CA 1.168 55.150 54.000 -0.030 0.000 0.827 394 D CB -0.204 40.596 40.800 0.000 0.000 0.975 394 D HN 0.286 nan 8.370 nan 0.000 0.451 395 L N 0.162 121.392 121.223 0.012 0.000 2.127 395 L HA -0.178 4.169 4.340 0.011 0.000 0.211 395 L C 2.530 179.498 176.870 0.164 0.000 1.089 395 L CA 0.441 55.328 54.840 0.079 0.000 0.757 395 L CB -0.389 41.729 42.059 0.098 0.000 0.899 395 L HN 0.137 nan 8.230 nan 0.000 0.434 396 L N -1.254 120.074 121.223 0.175 0.000 2.093 396 L HA -0.189 4.158 4.340 0.011 0.000 0.208 396 L C 2.046 179.062 176.870 0.243 0.000 1.085 396 L CA 1.716 56.712 54.840 0.259 0.000 0.755 396 L CB -0.476 41.758 42.059 0.291 0.000 0.904 396 L HN 0.305 nan 8.230 nan 0.000 0.435 397 W N -0.960 120.344 121.300 0.007 0.000 2.942 397 W HA 0.172 4.839 4.660 0.011 0.000 0.263 397 W C 1.953 178.473 176.519 0.001 0.000 1.296 397 W CA 0.522 57.866 57.345 -0.001 0.000 1.504 397 W CB 0.214 29.664 29.460 -0.017 0.000 1.096 397 W HN 0.295 nan 8.180 nan 0.000 0.639 398 A N 0.910 123.853 122.820 0.205 0.000 2.209 398 A HA -0.005 4.322 4.320 0.011 0.000 0.212 398 A C 1.194 178.812 177.584 0.056 0.000 1.158 398 A CA 0.371 52.475 52.037 0.112 0.000 0.742 398 A CB -0.446 18.611 19.000 0.094 0.000 0.790 398 A HN 0.068 nan 8.150 nan 0.000 0.472 399 R N 0.000 120.524 120.500 0.039 0.000 2.786 399 R HA 0.000 4.347 4.340 0.011 0.000 0.208 399 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 399 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 399 R HN 0.000 nan 8.270 nan 0.000 0.535