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_D 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 HAMDLLW 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 0.000 176.061 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.065 55.300 -0.391 0.000 0.988 1 M CB 0.000 32.261 32.600 -0.564 0.000 1.302 2 D N 0.461 120.623 120.400 -0.397 0.000 2.408 2 D HA 0.374 5.017 4.640 0.005 0.000 0.261 2 D C -0.266 175.903 176.300 -0.219 0.000 1.190 2 D CA -0.053 53.814 54.000 -0.222 0.000 0.910 2 D CB 0.458 41.193 40.800 -0.108 0.000 1.097 2 D HN 0.355 nan 8.370 nan 0.000 0.522 3 Y N 1.836 122.141 120.300 0.007 0.000 2.242 3 Y HA -0.035 4.518 4.550 0.005 0.000 0.291 3 Y C 2.098 178.005 175.900 0.011 0.000 1.137 3 Y CA 0.972 59.077 58.100 0.009 0.000 1.181 3 Y CB -0.343 38.122 38.460 0.009 0.000 0.989 3 Y HN 0.406 nan 8.280 nan 0.000 0.527 4 N N -0.073 118.716 118.700 0.149 0.000 2.120 4 N HA -0.182 4.561 4.740 0.005 0.000 0.188 4 N C 1.762 177.305 175.510 0.055 0.000 1.024 4 N CA 0.908 54.011 53.050 0.090 0.000 0.852 4 N CB -0.270 38.258 38.487 0.068 0.000 1.003 4 N HN 0.158 nan 8.380 nan 0.000 0.424 5 L N 1.546 122.788 121.223 0.030 0.000 1.990 5 L HA -0.178 4.165 4.340 0.005 0.000 0.213 5 L C 2.198 179.080 176.870 0.020 0.000 1.072 5 L CA 1.790 56.637 54.840 0.012 0.000 0.755 5 L CB -0.824 41.228 42.059 -0.012 0.000 0.889 5 L HN 0.091 nan 8.230 nan 0.000 0.432 6 A N -0.583 122.249 122.820 0.020 0.000 1.908 6 A HA -0.185 4.138 4.320 0.005 0.000 0.218 6 A C 2.287 179.902 177.584 0.051 0.000 1.181 6 A CA 2.076 54.131 52.037 0.030 0.000 0.627 6 A CB -0.976 18.043 19.000 0.033 0.000 0.818 6 A HN 0.547 nan 8.150 nan 0.000 0.445 7 L N -0.551 120.712 121.223 0.068 0.000 1.989 7 L HA -0.237 4.106 4.340 0.005 0.000 0.211 7 L C 2.294 179.199 176.870 0.058 0.000 1.071 7 L CA 1.715 56.596 54.840 0.067 0.000 0.749 7 L CB -0.785 41.317 42.059 0.072 0.000 0.890 7 L HN 0.306 nan 8.230 nan 0.000 0.431 8 D N 0.089 120.519 120.400 0.050 0.000 2.133 8 D HA -0.195 4.448 4.640 0.005 0.000 0.195 8 D C 2.210 178.538 176.300 0.046 0.000 0.997 8 D CA 1.221 55.248 54.000 0.045 0.000 0.840 8 D CB -0.114 40.704 40.800 0.030 0.000 0.947 8 D HN 0.247 nan 8.370 nan 0.000 0.452 9 K N 0.385 120.808 120.400 0.038 0.000 2.032 9 K HA -0.084 4.239 4.320 0.005 0.000 0.209 9 K C 2.153 178.779 176.600 0.045 0.000 1.048 9 K CA 1.149 57.457 56.287 0.035 0.000 0.927 9 K CB -0.177 32.338 32.500 0.024 0.000 0.712 9 K HN 0.060 nan 8.250 nan 0.000 0.441 10 A N 1.436 124.285 122.820 0.049 0.000 1.908 10 A HA -0.169 4.154 4.320 0.005 0.000 0.218 10 A C 2.148 179.771 177.584 0.065 0.000 1.181 10 A CA 1.451 53.520 52.037 0.054 0.000 0.627 10 A CB -0.551 18.482 19.000 0.054 0.000 0.818 10 A HN 0.188 nan 8.150 nan 0.000 0.445 11 I N -1.097 119.520 120.570 0.078 0.000 2.233 11 I HA -0.223 3.951 4.170 0.005 0.000 0.243 11 I C 2.680 178.863 176.117 0.110 0.000 1.093 11 I CA 1.536 62.898 61.300 0.103 0.000 1.380 11 I CB -0.260 37.815 38.000 0.125 0.000 1.067 11 I HN 0.363 nan 8.210 nan 0.000 0.413 12 Q N 1.685 121.558 119.800 0.121 0.000 2.096 12 Q HA -0.280 4.063 4.340 0.005 0.000 0.204 12 Q C 2.050 178.117 176.000 0.112 0.000 0.982 12 Q CA 1.889 57.779 55.803 0.145 0.000 0.850 12 Q CB -0.303 28.481 28.738 0.077 0.000 0.901 12 Q HN 0.301 nan 8.270 nan 0.000 0.422 13 K N -0.588 119.854 120.400 0.070 0.000 2.113 13 K HA -0.154 4.169 4.320 0.005 0.000 0.208 13 K C 1.936 178.565 176.600 0.049 0.000 1.047 13 K CA 1.473 57.791 56.287 0.052 0.000 0.928 13 K CB -0.207 32.319 32.500 0.042 0.000 0.716 13 K HN 0.305 nan 8.250 nan 0.000 0.446 14 L N -0.190 121.054 121.223 0.034 0.000 2.017 14 L HA -0.216 4.127 4.340 0.005 0.000 0.208 14 L C 2.528 179.386 176.870 -0.020 0.000 1.073 14 L CA 1.150 55.996 54.840 0.011 0.000 0.745 14 L CB -0.723 41.347 42.059 0.018 0.000 0.894 14 L HN 0.343 nan 8.230 nan 0.000 0.432 15 H N 0.052 119.177 119.070 0.091 0.000 2.353 15 H HA -0.152 4.407 4.556 0.005 0.000 0.300 15 H C 1.823 177.168 175.328 0.029 0.000 1.090 15 H CA 1.565 57.634 56.048 0.035 0.000 1.327 15 H CB -0.214 29.513 29.762 -0.059 0.000 1.383 15 H HN 0.384 nan 8.280 nan 0.000 0.508 16 D N 0.875 121.358 120.400 0.137 0.000 2.178 16 D HA -0.109 4.534 4.640 0.005 0.000 0.201 16 D C 1.467 177.799 176.300 0.053 0.000 0.980 16 D CA 0.837 54.883 54.000 0.076 0.000 0.842 16 D CB -0.137 40.693 40.800 0.049 0.000 0.948 16 D HN 0.568 nan 8.370 nan 0.000 0.472 17 E N -0.201 120.029 120.200 0.049 0.000 2.489 17 E HA 0.182 4.535 4.350 0.005 0.000 0.193 17 E C 0.978 177.609 176.600 0.052 0.000 1.057 17 E CA 0.080 56.498 56.400 0.030 0.000 0.866 17 E CB 0.375 30.085 29.700 0.016 0.000 0.916 17 E HN 0.191 nan 8.360 nan 0.000 0.500 18 G N 3.069 111.916 108.800 0.078 0.000 2.283 18 G HA2 -0.350 3.613 3.960 0.005 0.000 0.280 18 G HA3 -0.350 3.613 3.960 0.005 0.000 0.280 18 G C 0.740 175.699 174.900 0.098 0.000 1.029 18 G CA 0.989 46.146 45.100 0.096 0.000 0.840 18 G HN 0.457 nan 8.290 nan 0.000 0.505 19 R N -1.378 119.178 120.500 0.093 0.000 2.535 19 R HA 0.317 4.660 4.340 0.005 0.000 0.323 19 R C 0.645 176.976 176.300 0.052 0.000 0.979 19 R CA -0.636 55.517 56.100 0.088 0.000 1.120 19 R CB 0.288 30.660 30.300 0.121 0.000 1.306 19 R HN 0.357 nan 8.270 nan 0.000 0.540 20 Y N 3.057 123.296 120.300 -0.101 0.000 2.650 20 Y HA 0.078 4.631 4.550 0.005 0.000 0.331 20 Y C -0.211 175.635 175.900 -0.090 0.000 1.165 20 Y CA -0.011 57.972 58.100 -0.195 0.000 1.473 20 Y CB 0.502 38.669 38.460 -0.487 0.000 1.224 20 Y HN 0.027 nan 8.280 nan 0.000 0.533 21 R N 4.127 124.291 120.500 -0.560 0.000 2.297 21 R HA 0.325 4.668 4.340 0.005 0.000 0.308 21 R C -0.595 175.435 176.300 -0.450 0.000 1.029 21 R CA -0.524 55.388 56.100 -0.314 0.000 0.929 21 R CB 0.943 31.165 30.300 -0.131 0.000 1.046 21 R HN 0.591 nan 8.270 nan 0.000 0.461 22 T N 4.425 118.917 114.554 -0.103 0.000 2.756 22 T HA 0.331 4.684 4.350 0.005 0.000 0.290 22 T C -0.291 174.498 174.700 0.149 0.000 0.985 22 T CA -0.469 61.612 62.100 -0.032 0.000 0.955 22 T CB 0.221 69.155 68.868 0.110 0.000 0.930 22 T HN 0.158 nan 8.240 nan 0.000 0.451 23 F N 2.625 122.586 119.950 0.018 0.000 2.410 23 F HA 0.417 4.947 4.527 0.005 0.000 0.334 23 F C 0.710 176.532 175.800 0.037 0.000 1.134 23 F CA -1.857 56.157 58.000 0.024 0.000 1.227 23 F CB 0.294 39.303 39.000 0.016 0.000 1.194 23 F HN 0.279 nan 8.300 nan 0.000 0.571 24 I N 2.161 122.846 120.570 0.191 0.000 2.362 24 I HA 0.105 4.278 4.170 0.005 0.000 0.289 24 I C -0.199 175.944 176.117 0.045 0.000 0.994 24 I CA -0.727 60.586 61.300 0.022 0.000 1.158 24 I CB 1.107 38.870 38.000 -0.395 0.000 1.315 24 I HN 0.397 nan 8.210 nan 0.000 0.451 25 D N 8.401 128.902 120.400 0.168 0.000 2.336 25 D HA 0.354 4.997 4.640 0.005 0.000 0.249 25 D C -0.313 176.079 176.300 0.154 0.000 1.213 25 D CA -0.044 54.038 54.000 0.138 0.000 0.870 25 D CB 0.556 41.434 40.800 0.129 0.000 1.076 25 D HN 0.520 nan 8.370 nan 0.000 0.483 26 I N -0.430 120.181 120.570 0.068 0.000 3.002 26 I HA 0.622 4.795 4.170 0.005 0.000 0.310 26 I C -0.985 175.162 176.117 0.050 0.000 1.087 26 I CA -0.878 60.462 61.300 0.066 0.000 1.017 26 I CB 2.449 40.448 38.000 -0.001 0.000 1.226 26 I HN 0.070 nan 8.210 nan 0.000 0.443 27 E N 3.253 123.488 120.200 0.058 0.000 2.373 27 E HA 0.365 4.718 4.350 0.005 0.000 0.251 27 E C -1.278 175.360 176.600 0.063 0.000 0.923 27 E CA -0.733 55.699 56.400 0.052 0.000 0.798 27 E CB 1.743 31.474 29.700 0.052 0.000 1.303 27 E HN 0.483 nan 8.360 nan 0.000 0.412 28 R N 1.841 122.368 120.500 0.046 0.000 2.570 28 R HA 0.006 4.349 4.340 0.005 0.000 0.277 28 R C 0.248 176.688 176.300 0.233 0.000 1.039 28 R CA 0.356 56.489 56.100 0.055 0.000 1.065 28 R CB 0.576 30.774 30.300 -0.170 0.000 0.964 28 R HN 0.514 nan 8.270 nan 0.000 0.428 29 E N 3.684 124.056 120.200 0.287 0.000 1.993 29 E HA -0.015 4.338 4.350 0.005 0.000 0.271 29 E C -0.356 176.384 176.600 0.232 0.000 1.008 29 E CA -0.539 55.998 56.400 0.227 0.000 0.814 29 E CB 0.584 30.365 29.700 0.135 0.000 1.098 29 E HN 0.206 nan 8.360 nan 0.000 0.407 30 K N 3.324 123.800 120.400 0.128 0.000 2.530 30 K HA -0.088 4.235 4.320 0.005 0.000 0.280 30 K C 0.639 177.097 176.600 -0.237 0.000 1.004 30 K CA 1.550 57.716 56.287 -0.201 0.000 1.071 30 K CB 0.276 32.707 32.500 -0.115 0.000 0.876 30 K HN 0.824 nan 8.250 nan 0.000 0.487 31 G N 2.513 111.060 108.800 -0.423 0.000 2.195 31 G HA2 -0.274 3.689 3.960 0.005 0.000 0.246 31 G HA3 -0.274 3.689 3.960 0.005 0.000 0.246 31 G C 0.404 175.206 174.900 -0.164 0.000 0.984 31 G CA 0.459 45.404 45.100 -0.258 0.000 0.633 31 G HN 1.019 nan 8.290 nan 0.000 0.525 32 A N -0.476 122.282 122.820 -0.102 0.000 2.630 32 A HA 0.688 5.011 4.320 0.005 0.000 0.287 32 A C 0.411 178.084 177.584 0.149 0.000 1.040 32 A CA -0.316 51.731 52.037 0.017 0.000 0.971 32 A CB 0.280 19.303 19.000 0.038 0.000 1.241 32 A HN 0.534 nan 8.150 nan 0.000 0.558 33 F N 1.033 120.940 119.950 -0.071 0.000 2.623 33 F HA 0.137 4.667 4.527 0.005 0.000 0.381 33 F C -1.393 174.297 175.800 -0.183 0.000 1.081 33 F CA -0.627 57.307 58.000 -0.110 0.000 1.293 33 F CB 0.172 39.113 39.000 -0.099 0.000 1.006 33 F HN 0.156 nan 8.300 nan 0.000 0.578 34 P HA 0.040 nan 4.420 nan 0.000 0.254 34 P C -0.103 177.141 177.300 -0.094 0.000 1.494 34 P CA -0.164 62.809 63.100 -0.212 0.000 0.961 34 P CB 0.105 31.467 31.700 -0.565 0.000 1.493 35 K N 1.214 121.627 120.400 0.021 0.000 2.326 35 K HA 0.492 4.815 4.320 0.005 0.000 0.275 35 K C -0.526 176.120 176.600 0.077 0.000 1.018 35 K CA -0.273 56.050 56.287 0.060 0.000 0.962 35 K CB 0.332 32.878 32.500 0.077 0.000 0.953 35 K HN 0.037 nan 8.250 nan 0.000 0.475 36 A N 3.279 126.149 122.820 0.083 0.000 2.594 36 A HA 0.282 4.606 4.320 0.005 0.000 0.291 36 A C -1.639 176.012 177.584 0.112 0.000 1.105 36 A CA -0.810 51.278 52.037 0.085 0.000 0.694 36 A CB 1.565 20.600 19.000 0.057 0.000 1.291 36 A HN 0.773 nan 8.150 nan 0.000 0.410 37 Q N 0.677 120.541 119.800 0.106 0.000 2.303 37 Q HA 0.400 4.743 4.340 0.005 0.000 0.257 37 Q C -1.349 174.753 176.000 0.169 0.000 0.941 37 Q CA -0.407 55.466 55.803 0.116 0.000 0.931 37 Q CB 0.860 29.641 28.738 0.073 0.000 1.215 37 Q HN 0.700 nan 8.270 nan 0.000 0.437 38 W N 5.733 127.021 121.300 -0.021 0.000 2.331 38 W HA 0.324 4.987 4.660 0.005 0.000 0.306 38 W C -1.044 175.454 176.519 -0.035 0.000 1.162 38 W CA -1.020 56.292 57.345 -0.055 0.000 1.232 38 W CB 0.757 30.176 29.460 -0.069 0.000 1.235 38 W HN 0.573 nan 8.180 nan 0.000 0.479 39 N N 7.046 125.689 118.700 -0.096 0.000 2.602 39 N HA 0.141 4.884 4.740 0.005 0.000 0.238 39 N C 0.082 175.277 175.510 -0.525 0.000 1.084 39 N CA -0.174 52.720 53.050 -0.261 0.000 0.952 39 N CB 0.397 38.844 38.487 -0.068 0.000 1.244 39 N HN 0.331 nan 8.380 nan 0.000 0.512 40 R N 1.693 121.603 120.500 -0.983 0.000 2.698 40 R HA 0.015 4.358 4.340 0.005 0.000 0.266 40 R C -1.046 175.048 176.300 -0.345 0.000 1.026 40 R CA -0.879 54.629 56.100 -0.986 0.000 1.102 40 R CB 0.317 30.061 30.300 -0.926 0.000 0.978 40 R HN 0.324 nan 8.270 nan 0.000 0.436 41 P HA -0.177 nan 4.420 nan 0.000 0.222 41 P C 0.099 177.361 177.300 -0.064 0.000 1.142 41 P CA 1.408 64.489 63.100 -0.032 0.000 0.788 41 P CB -0.004 31.726 31.700 0.051 0.000 0.767 42 D N -2.560 117.771 120.400 -0.114 0.000 2.325 42 D HA 0.248 4.891 4.640 0.005 0.000 0.225 42 D C 1.371 177.608 176.300 -0.104 0.000 1.096 42 D CA 0.252 54.198 54.000 -0.091 0.000 0.844 42 D CB -0.517 40.235 40.800 -0.079 0.000 0.925 42 D HN 0.168 nan 8.370 nan 0.000 0.513 43 G N -0.877 107.846 108.800 -0.128 0.000 2.217 43 G HA2 -0.196 3.767 3.960 0.005 0.000 0.246 43 G HA3 -0.196 3.767 3.960 0.005 0.000 0.246 43 G C 0.702 175.519 174.900 -0.140 0.000 0.990 43 G CA -0.179 44.854 45.100 -0.113 0.000 0.627 43 G HN 0.791 nan 8.290 nan 0.000 0.522 44 G N -0.126 108.560 108.800 -0.189 0.000 2.572 44 G HA2 0.520 4.483 3.960 0.005 0.000 0.261 44 G HA3 0.520 4.483 3.960 0.005 0.000 0.261 44 G C -0.236 174.514 174.900 -0.250 0.000 1.197 44 G CA -0.233 44.750 45.100 -0.195 0.000 0.870 44 G HN 0.258 nan 8.290 nan 0.000 0.548 45 K N 0.831 121.126 120.400 -0.175 0.000 2.292 45 K HA 0.413 4.736 4.320 0.005 0.000 0.257 45 K C -0.510 176.034 176.600 -0.093 0.000 0.940 45 K CA -0.439 55.765 56.287 -0.139 0.000 0.811 45 K CB 2.383 34.843 32.500 -0.068 0.000 1.120 45 K HN 0.591 nan 8.250 nan 0.000 0.428 46 Q N 1.352 121.126 119.800 -0.044 0.000 2.331 46 Q HA 0.234 4.577 4.340 0.005 0.000 0.272 46 Q C -1.256 174.838 176.000 0.157 0.000 1.062 46 Q CA -0.766 55.083 55.803 0.076 0.000 0.806 46 Q CB 2.314 31.153 28.738 0.169 0.000 1.312 46 Q HN 0.431 nan 8.270 nan 0.000 0.431 47 D N 3.229 123.709 120.400 0.133 0.000 2.351 47 D HA 0.351 4.994 4.640 0.005 0.000 0.251 47 D C -0.086 176.322 176.300 0.179 0.000 1.137 47 D CA 0.383 54.466 54.000 0.138 0.000 0.879 47 D CB 0.644 41.506 40.800 0.104 0.000 1.181 47 D HN 0.459 nan 8.370 nan 0.000 0.448 48 I N -2.254 118.424 120.570 0.180 0.000 3.174 48 I HA 0.530 4.703 4.170 0.005 0.000 0.313 48 I C -0.748 175.474 176.117 0.176 0.000 1.155 48 I CA -0.805 60.614 61.300 0.198 0.000 0.977 48 I CB 2.483 40.605 38.000 0.204 0.000 1.248 48 I HN -0.044 nan 8.210 nan 0.000 0.453 49 T N 2.542 117.230 114.554 0.223 0.000 2.770 49 T HA 0.466 4.820 4.350 0.005 0.000 0.283 49 T C -0.332 174.496 174.700 0.214 0.000 0.988 49 T CA -0.413 61.795 62.100 0.179 0.000 0.957 49 T CB 1.532 70.558 68.868 0.262 0.000 0.930 49 T HN 0.406 nan 8.240 nan 0.000 0.443 50 V N 3.902 123.859 119.914 0.073 0.000 2.455 50 V HA 0.160 4.283 4.120 0.005 0.000 0.273 50 V C -0.102 176.002 176.094 0.016 0.000 1.045 50 V CA 0.081 62.438 62.300 0.094 0.000 0.976 50 V CB 0.674 32.501 31.823 0.007 0.000 0.993 50 V HN 1.031 nan 8.190 nan 0.000 0.475 51 W N 2.845 124.170 121.300 0.042 0.000 2.714 51 W HA 0.242 4.905 4.660 0.005 0.000 0.353 51 W C 1.432 177.885 176.519 -0.110 0.000 0.999 51 W CA -0.279 57.093 57.345 0.046 0.000 1.629 51 W CB 0.802 30.364 29.460 0.171 0.000 1.106 51 W HN 0.805 nan 8.180 nan 0.000 0.545 52 C N -2.218 117.049 119.300 -0.055 0.000 3.525 52 C HA 0.649 5.112 4.460 0.005 0.000 0.289 52 C C 1.364 176.266 174.990 -0.147 0.000 1.496 52 C CA -0.148 58.766 59.018 -0.173 0.000 1.804 52 C CB -1.135 26.361 27.740 -0.407 0.000 2.708 52 C HN 0.067 nan 8.230 nan 0.000 0.642 53 G N 0.671 109.402 108.800 -0.114 0.000 2.667 53 G HA2 0.262 4.225 3.960 0.005 0.000 0.250 53 G HA3 0.262 4.225 3.960 0.005 0.000 0.250 53 G C 0.301 175.069 174.900 -0.220 0.000 1.212 53 G CA -0.284 44.731 45.100 -0.143 0.000 0.874 53 G HN 0.629 nan 8.290 nan 0.000 0.561 54 N N -1.106 117.399 118.700 -0.325 0.000 2.184 54 N HA -0.007 4.736 4.740 0.005 0.000 0.206 54 N C -0.158 174.952 175.510 -0.666 0.000 1.151 54 N CA -0.227 52.410 53.050 -0.689 0.000 0.878 54 N CB 0.505 38.728 38.487 -0.439 0.000 1.014 54 N HN 0.412 nan 8.380 nan 0.000 0.512 55 D N 0.366 120.584 120.400 -0.302 0.000 2.688 55 D HA -0.021 4.622 4.640 0.005 0.000 0.228 55 D C 0.552 176.849 176.300 -0.005 0.000 1.116 55 D CA -0.259 53.673 54.000 -0.112 0.000 1.023 55 D CB -0.257 40.519 40.800 -0.040 0.000 1.100 55 D HN 0.161 nan 8.370 nan 0.000 0.487 56 Y N 0.547 120.875 120.300 0.046 0.000 2.384 56 Y HA -0.107 4.446 4.550 0.005 0.000 0.289 56 Y C 1.812 177.739 175.900 0.045 0.000 1.152 56 Y CA 0.918 59.049 58.100 0.051 0.000 1.258 56 Y CB -0.057 38.397 38.460 -0.010 0.000 0.979 56 Y HN 0.354 nan 8.280 nan 0.000 0.549 57 L N -1.917 119.426 121.223 0.200 0.000 2.858 57 L HA 0.357 4.700 4.340 0.005 0.000 0.251 57 L C 1.500 178.471 176.870 0.169 0.000 1.149 57 L CA 0.423 55.355 54.840 0.154 0.000 0.955 57 L CB 0.216 42.340 42.059 0.108 0.000 1.289 57 L HN 0.242 nan 8.230 nan 0.000 0.542 58 G N 0.444 109.360 108.800 0.193 0.000 2.160 58 G HA2 -0.308 3.655 3.960 0.005 0.000 0.251 58 G HA3 -0.308 3.655 3.960 0.005 0.000 0.251 58 G C 0.877 175.913 174.900 0.227 0.000 1.008 58 G CA 0.378 45.639 45.100 0.268 0.000 0.724 58 G HN 0.136 nan 8.290 nan 0.000 0.514 59 M N 0.355 120.072 119.600 0.196 0.000 2.446 59 M HA 0.018 4.501 4.480 0.005 0.000 0.263 59 M C 2.551 178.951 176.300 0.167 0.000 1.066 59 M CA 1.477 56.880 55.300 0.171 0.000 1.087 59 M CB -1.307 31.384 32.600 0.152 0.000 1.406 59 M HN 0.421 nan 8.290 nan 0.000 0.459 60 G N 0.955 109.898 108.800 0.239 0.000 2.501 60 G HA2 -0.218 3.745 3.960 0.005 0.000 0.220 60 G HA3 -0.218 3.745 3.960 0.005 0.000 0.220 60 G C 1.312 176.295 174.900 0.139 0.000 1.114 60 G CA 0.808 46.069 45.100 0.269 0.000 0.757 60 G HN 0.728 nan 8.290 nan 0.000 0.559 61 Q N -1.072 118.682 119.800 -0.076 0.000 2.171 61 Q HA 0.149 4.493 4.340 0.005 0.000 0.218 61 Q C 0.201 176.069 176.000 -0.221 0.000 0.822 61 Q CA -0.604 54.973 55.803 -0.378 0.000 0.987 61 Q CB -0.058 28.064 28.738 -1.027 0.000 1.144 61 Q HN 0.373 nan 8.270 nan 0.000 0.494 62 H N 2.737 121.705 119.070 -0.169 0.000 3.004 62 H HA 0.061 4.620 4.556 0.005 0.000 0.316 62 H C -1.721 173.504 175.328 -0.171 0.000 1.014 62 H CA -1.067 54.863 56.048 -0.197 0.000 1.454 62 H CB 1.496 31.113 29.762 -0.242 0.000 1.472 62 H HN 0.101 nan 8.280 nan 0.000 0.571 63 P HA -0.195 nan 4.420 nan 0.000 0.216 63 P C 1.691 179.038 177.300 0.079 0.000 1.150 63 P CA 1.661 64.723 63.100 -0.064 0.000 0.837 63 P CB 0.085 31.699 31.700 -0.144 0.000 0.786 64 V N -3.459 116.601 119.914 0.243 0.000 2.548 64 V HA -0.136 3.987 4.120 0.005 0.000 0.249 64 V C 2.053 178.159 176.094 0.020 0.000 1.055 64 V CA 1.498 63.843 62.300 0.076 0.000 1.065 64 V CB -1.583 30.239 31.823 -0.002 0.000 0.681 64 V HN -0.066 nan 8.190 nan 0.000 0.462 65 V N 0.675 120.595 119.914 0.010 0.000 2.261 65 V HA -0.196 3.927 4.120 0.005 0.000 0.246 65 V C 2.661 178.759 176.094 0.008 0.000 1.047 65 V CA 2.531 64.827 62.300 -0.006 0.000 1.015 65 V CB -0.613 31.213 31.823 0.005 0.000 0.642 65 V HN 0.498 nan 8.190 nan 0.000 0.446 66 L N 0.044 121.280 121.223 0.022 0.000 2.093 66 L HA -0.100 4.243 4.340 0.005 0.000 0.208 66 L C 2.738 179.664 176.870 0.092 0.000 1.085 66 L CA 1.367 56.215 54.840 0.012 0.000 0.755 66 L CB -0.878 41.210 42.059 0.048 0.000 0.904 66 L HN 0.350 nan 8.230 nan 0.000 0.435 67 A N 0.397 123.282 122.820 0.109 0.000 1.908 67 A HA -0.184 4.139 4.320 0.005 0.000 0.218 67 A C 2.553 180.193 177.584 0.093 0.000 1.181 67 A CA 1.845 53.955 52.037 0.121 0.000 0.627 67 A CB -0.677 18.366 19.000 0.071 0.000 0.818 67 A HN 0.394 nan 8.150 nan 0.000 0.445 68 A N -0.661 122.192 122.820 0.055 0.000 1.930 68 A HA -0.077 4.246 4.320 0.005 0.000 0.217 68 A C 2.258 179.859 177.584 0.028 0.000 1.175 68 A CA 1.718 53.786 52.037 0.053 0.000 0.627 68 A CB -0.519 18.508 19.000 0.045 0.000 0.815 68 A HN 0.547 nan 8.150 nan 0.000 0.443 69 M N -1.407 118.178 119.600 -0.025 0.000 2.077 69 M HA -0.128 4.355 4.480 0.005 0.000 0.261 69 M C 2.215 178.451 176.300 -0.107 0.000 1.070 69 M CA 1.428 56.665 55.300 -0.104 0.000 1.125 69 M CB -0.769 31.727 32.600 -0.174 0.000 1.339 69 M HN 0.471 nan 8.290 nan 0.000 0.409 70 H N 0.312 119.370 119.070 -0.019 0.000 2.352 70 H HA -0.138 4.421 4.556 0.005 0.000 0.299 70 H C 1.971 177.289 175.328 -0.016 0.000 1.097 70 H CA 1.698 57.734 56.048 -0.020 0.000 1.311 70 H CB -0.414 29.339 29.762 -0.015 0.000 1.377 70 H HN 0.508 nan 8.280 nan 0.000 0.504 71 E N 0.285 120.558 120.200 0.120 0.000 2.077 71 E HA -0.121 4.232 4.350 0.005 0.000 0.193 71 E C 2.439 179.070 176.600 0.050 0.000 0.989 71 E CA 0.902 57.351 56.400 0.081 0.000 0.800 71 E CB 0.006 29.759 29.700 0.087 0.000 0.746 71 E HN 0.409 nan 8.360 nan 0.000 0.452 72 A N 0.877 123.698 122.820 0.002 0.000 1.898 72 A HA -0.139 4.184 4.320 0.005 0.000 0.216 72 A C 2.161 179.660 177.584 -0.143 0.000 1.181 72 A CA 0.910 52.867 52.037 -0.133 0.000 0.620 72 A CB -0.596 18.201 19.000 -0.338 0.000 0.819 72 A HN 0.134 nan 8.150 nan 0.000 0.442 73 L N -0.497 120.669 121.223 -0.094 0.000 2.042 73 L HA -0.208 4.135 4.340 0.005 0.000 0.210 73 L C 2.591 179.443 176.870 -0.030 0.000 1.076 73 L CA 1.421 56.221 54.840 -0.067 0.000 0.749 73 L CB -0.538 41.499 42.059 -0.038 0.000 0.893 73 L HN 0.322 nan 8.230 nan 0.000 0.432 74 E N -0.067 120.134 120.200 0.002 0.000 2.150 74 E HA -0.133 4.220 4.350 0.005 0.000 0.193 74 E C 2.207 178.815 176.600 0.014 0.000 0.985 74 E CA 1.246 57.654 56.400 0.014 0.000 0.814 74 E CB -0.081 29.635 29.700 0.027 0.000 0.752 74 E HN 0.485 nan 8.360 nan 0.000 0.466 75 A N 0.597 123.428 122.820 0.019 0.000 1.898 75 A HA -0.048 4.275 4.320 0.005 0.000 0.214 75 A C 2.149 179.750 177.584 0.028 0.000 1.183 75 A CA 1.669 53.733 52.037 0.045 0.000 0.622 75 A CB 0.091 19.159 19.000 0.114 0.000 0.824 75 A HN 0.182 nan 8.150 nan 0.000 0.444 76 V N -5.382 114.520 119.914 -0.020 0.000 3.382 76 V HA 0.603 4.726 4.120 0.005 0.000 0.296 76 V C 0.784 176.851 176.094 -0.045 0.000 1.529 76 V CA 0.559 62.845 62.300 -0.024 0.000 1.048 76 V CB -0.626 31.177 31.823 -0.032 0.000 0.878 76 V HN 1.817 nan 8.190 nan 0.000 0.442 77 G N 0.478 109.245 108.800 -0.055 0.000 2.610 77 G HA2 0.236 4.199 3.960 0.005 0.000 0.304 77 G HA3 0.236 4.199 3.960 0.005 0.000 0.304 77 G C 0.664 175.524 174.900 -0.067 0.000 1.309 77 G CA -0.109 44.963 45.100 -0.047 0.000 0.906 77 G HN 1.369 nan 8.290 nan 0.000 0.521 78 A N -0.831 121.958 122.820 -0.051 0.000 1.898 78 A HA 0.605 4.928 4.320 0.005 0.000 0.214 78 A C 1.722 179.271 177.584 -0.059 0.000 1.183 78 A CA 2.505 54.509 52.037 -0.056 0.000 0.622 78 A CB -0.537 18.438 19.000 -0.042 0.000 0.824 78 A HN 2.444 nan 8.150 nan 0.000 0.444 79 G N -2.331 106.444 108.800 -0.043 0.000 3.105 79 G HA2 0.417 4.380 3.960 0.005 0.000 0.277 79 G HA3 0.417 4.380 3.960 0.005 0.000 0.277 79 G C 0.717 175.611 174.900 -0.010 0.000 1.375 79 G CA 0.706 45.790 45.100 -0.027 0.000 0.962 79 G HN 0.515 nan 8.290 nan 0.000 0.541 80 S N -2.142 113.570 115.700 0.021 0.000 2.458 80 S HA 0.322 4.795 4.470 0.005 0.000 0.223 80 S C 1.909 176.516 174.600 0.012 0.000 1.019 80 S CA 1.266 59.492 58.200 0.043 0.000 0.937 80 S CB 0.061 63.309 63.200 0.080 0.000 0.788 80 S HN 2.532 nan 8.310 nan 0.000 0.511 81 G N 0.104 108.905 108.800 0.000 0.000 2.159 81 G HA2 0.120 4.083 3.960 0.005 0.000 0.256 81 G HA3 0.120 4.083 3.960 0.005 0.000 0.256 81 G C 0.397 175.288 174.900 -0.015 0.000 0.977 81 G CA -0.061 45.035 45.100 -0.007 0.000 0.652 81 G HN 1.517 nan 8.290 nan 0.000 0.531 82 G N -1.715 107.069 108.800 -0.027 0.000 2.559 82 G HA2 0.797 4.761 3.960 0.005 0.000 0.291 82 G HA3 0.797 4.761 3.960 0.005 0.000 0.291 82 G C -0.135 174.713 174.900 -0.085 0.000 1.424 82 G CA 0.701 45.773 45.100 -0.047 0.000 0.786 82 G HN 1.397 nan 8.290 nan 0.000 0.485 83 T N -1.129 113.363 114.554 -0.103 0.000 2.766 83 T HA 0.299 4.652 4.350 0.005 0.000 0.295 83 T C 1.455 176.027 174.700 -0.214 0.000 1.024 83 T CA -0.366 61.630 62.100 -0.173 0.000 1.018 83 T CB 1.173 69.941 68.868 -0.167 0.000 1.002 83 T HN 0.389 nan 8.240 nan 0.000 0.532 84 R N 0.867 121.176 120.500 -0.318 0.000 2.139 84 R HA -0.113 4.230 4.340 0.005 0.000 0.243 84 R C 2.123 178.333 176.300 -0.151 0.000 1.145 84 R CA 1.638 57.575 56.100 -0.271 0.000 0.976 84 R CB -1.274 28.841 30.300 -0.307 0.000 0.866 84 R HN 0.780 nan 8.270 nan 0.000 0.449 85 N N 0.663 119.278 118.700 -0.141 0.000 2.251 85 N HA -0.021 4.722 4.740 0.005 0.000 0.181 85 N C 0.330 175.793 175.510 -0.078 0.000 1.019 85 N CA 0.641 53.635 53.050 -0.093 0.000 0.862 85 N CB 0.270 38.696 38.487 -0.103 0.000 0.992 85 N HN 0.077 nan 8.380 nan 0.000 0.429 86 I N 1.396 121.916 120.570 -0.083 0.000 2.317 86 I HA 0.123 4.296 4.170 0.005 0.000 0.286 86 I C 0.426 176.511 176.117 -0.053 0.000 1.119 86 I CA -0.155 61.112 61.300 -0.056 0.000 1.228 86 I CB 0.115 38.091 38.000 -0.041 0.000 1.476 86 I HN 0.241 nan 8.210 nan 0.000 0.514 87 S N 2.032 117.703 115.700 -0.048 0.000 2.981 87 S HA -0.225 4.248 4.470 0.005 0.000 0.274 87 S C 1.339 175.912 174.600 -0.046 0.000 1.297 87 S CA 0.883 59.062 58.200 -0.036 0.000 1.266 87 S CB -2.085 61.104 63.200 -0.019 0.000 1.542 87 S HN 0.789 nan 8.310 nan 0.000 0.674 88 G N 0.560 109.308 108.800 -0.088 0.000 2.920 88 G HA2 0.354 4.317 3.960 0.005 0.000 0.208 88 G HA3 0.354 4.317 3.960 0.005 0.000 0.208 88 G C 0.251 175.001 174.900 -0.251 0.000 1.159 88 G CA 0.688 45.709 45.100 -0.132 0.000 0.784 88 G HN 0.657 nan 8.290 nan 0.000 0.535 89 T N 1.675 116.122 114.554 -0.178 0.000 2.723 89 T HA 0.449 4.802 4.350 0.005 0.000 0.297 89 T C 0.487 175.195 174.700 0.013 0.000 0.925 89 T CA -0.033 61.965 62.100 -0.170 0.000 1.030 89 T CB 0.919 69.733 68.868 -0.090 0.000 0.905 89 T HN 0.309 nan 8.240 nan 0.000 0.502 90 T N 0.045 114.727 114.554 0.214 0.000 2.940 90 T HA 0.690 5.043 4.350 0.005 0.000 0.288 90 T C 1.656 176.519 174.700 0.271 0.000 1.045 90 T CA -0.478 61.809 62.100 0.311 0.000 1.018 90 T CB 1.467 70.590 68.868 0.425 0.000 1.151 90 T HN 0.299 nan 8.240 nan 0.000 0.529 91 A N 0.115 123.021 122.820 0.144 0.000 1.978 91 A HA -0.009 4.314 4.320 0.005 0.000 0.220 91 A C 1.905 179.447 177.584 -0.070 0.000 1.170 91 A CA 1.401 53.429 52.037 -0.015 0.000 0.636 91 A CB -1.470 17.448 19.000 -0.137 0.000 0.810 91 A HN 0.898 nan 8.150 nan 0.000 0.448 92 Y N -0.404 119.899 120.300 0.004 0.000 2.165 92 Y HA -0.256 4.297 4.550 0.005 0.000 0.286 92 Y C 2.507 178.325 175.900 -0.135 0.000 1.155 92 Y CA 2.037 60.081 58.100 -0.092 0.000 1.164 92 Y CB -0.719 37.642 38.460 -0.165 0.000 0.978 92 Y HN 0.533 nan 8.280 nan 0.000 0.513 93 H N -1.260 117.899 119.070 0.149 0.000 2.357 93 H HA -0.068 4.491 4.556 0.005 0.000 0.301 93 H C 2.304 177.657 175.328 0.041 0.000 1.082 93 H CA 1.561 57.660 56.048 0.085 0.000 1.342 93 H CB -0.173 29.633 29.762 0.073 0.000 1.389 93 H HN 0.106 nan 8.280 nan 0.000 0.511 94 R N 1.024 121.614 120.500 0.149 0.000 2.073 94 R HA -0.076 4.267 4.340 0.005 0.000 0.234 94 R C 2.171 178.476 176.300 0.009 0.000 1.134 94 R CA 1.355 57.491 56.100 0.061 0.000 0.952 94 R CB 0.061 30.383 30.300 0.035 0.000 0.850 94 R HN 0.221 nan 8.270 nan 0.000 0.433 95 R N -0.066 120.420 120.500 -0.023 0.000 2.081 95 R HA -0.134 4.210 4.340 0.005 0.000 0.235 95 R C 2.324 178.591 176.300 -0.055 0.000 1.131 95 R CA 1.423 57.489 56.100 -0.058 0.000 0.960 95 R CB -0.529 29.710 30.300 -0.101 0.000 0.856 95 R HN 0.208 nan 8.270 nan 0.000 0.436 96 L N 1.755 122.955 121.223 -0.037 0.000 2.012 96 L HA -0.177 4.166 4.340 0.005 0.000 0.210 96 L C 1.754 178.582 176.870 -0.070 0.000 1.073 96 L CA 1.856 56.662 54.840 -0.056 0.000 0.748 96 L CB -0.312 41.728 42.059 -0.031 0.000 0.891 96 L HN 0.128 nan 8.230 nan 0.000 0.431 97 E N -0.428 119.761 120.200 -0.019 0.000 2.077 97 E HA -0.218 4.135 4.350 0.005 0.000 0.193 97 E C 2.182 178.749 176.600 -0.056 0.000 0.989 97 E CA 1.136 57.522 56.400 -0.023 0.000 0.800 97 E CB -0.358 29.360 29.700 0.031 0.000 0.746 97 E HN 0.672 nan 8.360 nan 0.000 0.452 98 A N 1.344 124.135 122.820 -0.049 0.000 1.902 98 A HA -0.256 4.068 4.320 0.005 0.000 0.217 98 A C 2.080 179.609 177.584 -0.092 0.000 1.181 98 A CA 1.737 53.740 52.037 -0.058 0.000 0.623 98 A CB -0.433 18.538 19.000 -0.048 0.000 0.818 98 A HN 0.144 nan 8.150 nan 0.000 0.443 99 E N 0.290 120.421 120.200 -0.115 0.000 2.058 99 E HA -0.175 4.178 4.350 0.005 0.000 0.194 99 E C 1.700 178.169 176.600 -0.219 0.000 0.997 99 E CA 1.701 58.007 56.400 -0.157 0.000 0.801 99 E CB -0.380 29.218 29.700 -0.169 0.000 0.746 99 E HN 0.657 nan 8.360 nan 0.000 0.450 100 I N 0.088 120.500 120.570 -0.264 0.000 2.202 100 I HA -0.253 3.921 4.170 0.005 0.000 0.242 100 I C 2.386 178.369 176.117 -0.224 0.000 1.091 100 I CA 0.984 62.053 61.300 -0.384 0.000 1.368 100 I CB -0.442 37.208 38.000 -0.583 0.000 1.058 100 I HN 0.184 nan 8.210 nan 0.000 0.410 101 A N 1.050 123.799 122.820 -0.120 0.000 1.883 101 A HA -0.179 4.144 4.320 0.005 0.000 0.217 101 A C 2.442 179.997 177.584 -0.050 0.000 1.186 101 A CA 2.106 54.122 52.037 -0.035 0.000 0.624 101 A CB -1.534 17.456 19.000 -0.016 0.000 0.822 101 A HN 0.473 nan 8.150 nan 0.000 0.444 102 G N -0.402 108.344 108.800 -0.090 0.000 2.422 102 G HA2 -0.147 3.816 3.960 0.005 0.000 0.218 102 G HA3 -0.147 3.816 3.960 0.005 0.000 0.218 102 G C 1.491 176.312 174.900 -0.132 0.000 1.146 102 G CA 1.176 46.221 45.100 -0.091 0.000 0.769 102 G HN 0.489 nan 8.290 nan 0.000 0.547 103 L N 0.094 121.182 121.223 -0.225 0.000 2.012 103 L HA -0.068 4.275 4.340 0.005 0.000 0.210 103 L C 2.191 178.831 176.870 -0.383 0.000 1.073 103 L CA 1.771 56.405 54.840 -0.344 0.000 0.748 103 L CB -0.389 41.362 42.059 -0.514 0.000 0.891 103 L HN 0.305 nan 8.230 nan 0.000 0.431 104 H N -0.214 118.726 119.070 -0.216 0.000 2.529 104 H HA 0.213 4.772 4.556 0.005 0.000 0.277 104 H C 0.163 175.422 175.328 -0.115 0.000 1.004 104 H CA 0.249 56.101 56.048 -0.326 0.000 1.167 104 H CB 0.034 29.459 29.762 -0.563 0.000 1.445 104 H HN 0.492 nan 8.280 nan 0.000 0.554 105 Q N 0.859 120.675 119.800 0.027 0.000 2.451 105 Q HA -0.164 4.179 4.340 0.005 0.000 0.305 105 Q C -0.407 175.654 176.000 0.101 0.000 1.345 105 Q CA 0.692 56.527 55.803 0.054 0.000 0.854 105 Q CB -0.625 28.150 28.738 0.061 0.000 1.162 105 Q HN 0.252 nan 8.270 nan 0.000 0.440 106 K N -0.105 120.356 120.400 0.101 0.000 2.281 106 K HA 0.283 4.606 4.320 0.005 0.000 0.242 106 K C 0.854 177.498 176.600 0.073 0.000 0.971 106 K CA -0.571 55.786 56.287 0.118 0.000 0.834 106 K CB 0.960 33.561 32.500 0.169 0.000 1.181 106 K HN 0.116 nan 8.250 nan 0.000 0.435 107 E N 0.518 120.759 120.200 0.069 0.000 2.110 107 E HA -0.095 4.258 4.350 0.005 0.000 0.193 107 E C 0.263 176.885 176.600 0.037 0.000 0.988 107 E CA 0.930 57.357 56.400 0.045 0.000 0.804 107 E CB 0.186 29.912 29.700 0.043 0.000 0.745 107 E HN 0.542 nan 8.360 nan 0.000 0.458 108 A N 0.090 122.940 122.820 0.050 0.000 2.594 108 A HA 0.781 5.104 4.320 0.005 0.000 0.291 108 A C -1.514 176.107 177.584 0.061 0.000 1.105 108 A CA -0.208 51.853 52.037 0.040 0.000 0.694 108 A CB 1.923 20.941 19.000 0.030 0.000 1.291 108 A HN 0.109 nan 8.150 nan 0.000 0.410 109 A N -0.320 122.530 122.820 0.050 0.000 2.556 109 A HA 0.812 5.135 4.320 0.005 0.000 0.294 109 A C -1.903 175.732 177.584 0.086 0.000 1.091 109 A CA -0.417 51.670 52.037 0.084 0.000 0.704 109 A CB 1.570 20.581 19.000 0.018 0.000 1.300 109 A HN 1.885 nan 8.150 nan 0.000 0.406 110 L N 1.532 122.854 121.223 0.165 0.000 2.439 110 L HA 0.649 4.993 4.340 0.005 0.000 0.270 110 L C -1.239 175.782 176.870 0.251 0.000 0.972 110 L CA -0.331 54.573 54.840 0.106 0.000 0.836 110 L CB 2.028 44.068 42.059 -0.031 0.000 1.255 110 L HN 0.496 nan 8.230 nan 0.000 0.404 111 V N 5.589 125.624 119.914 0.202 0.000 2.439 111 V HA 0.482 4.605 4.120 0.005 0.000 0.282 111 V C -0.214 175.991 176.094 0.185 0.000 1.039 111 V CA -0.077 62.400 62.300 0.293 0.000 0.913 111 V CB 1.121 33.096 31.823 0.253 0.000 0.983 111 V HN 0.558 nan 8.190 nan 0.000 0.460 112 F N 1.438 121.538 119.950 0.250 0.000 2.613 112 F HA 0.357 4.887 4.527 0.005 0.000 0.342 112 F C 1.495 177.373 175.800 0.131 0.000 1.066 112 F CA -0.348 57.772 58.000 0.199 0.000 1.002 112 F CB 1.871 40.982 39.000 0.185 0.000 1.319 112 F HN 0.461 nan 8.300 nan 0.000 0.495 113 S N -1.067 114.826 115.700 0.322 0.000 2.562 113 S HA 0.187 4.660 4.470 0.005 0.000 0.221 113 S C 0.129 174.750 174.600 0.035 0.000 0.975 113 S CA 0.477 58.810 58.200 0.220 0.000 0.918 113 S CB -0.693 62.653 63.200 0.243 0.000 0.772 113 S HN 0.673 nan 8.310 nan 0.000 0.531 114 S N -1.417 114.307 115.700 0.041 0.000 2.578 114 S HA 0.747 5.220 4.470 0.005 0.000 0.272 114 S C 0.544 175.117 174.600 -0.046 0.000 1.145 114 S CA -0.449 57.665 58.200 -0.143 0.000 0.835 114 S CB 0.844 63.944 63.200 -0.167 0.000 1.104 114 S HN 0.415 nan 8.310 nan 0.000 0.458 115 A N 0.777 123.529 122.820 -0.114 0.000 1.972 115 A HA 0.030 4.353 4.320 0.005 0.000 0.219 115 A C 1.753 179.272 177.584 -0.108 0.000 1.169 115 A CA 1.822 53.766 52.037 -0.155 0.000 0.635 115 A CB -1.359 17.511 19.000 -0.217 0.000 0.810 115 A HN 1.116 nan 8.150 nan 0.000 0.446 116 Y N 1.866 122.091 120.300 -0.126 0.000 2.053 116 Y HA -0.306 4.247 4.550 0.005 0.000 0.277 116 Y C 2.277 178.128 175.900 -0.082 0.000 1.159 116 Y CA 2.358 60.430 58.100 -0.046 0.000 1.125 116 Y CB -0.395 38.071 38.460 0.010 0.000 0.969 116 Y HN 0.371 nan 8.280 nan 0.000 0.492 117 N N 0.431 119.276 118.700 0.241 0.000 2.104 117 N HA -0.223 4.520 4.740 0.005 0.000 0.190 117 N C 2.004 177.336 175.510 -0.297 0.000 1.024 117 N CA 1.520 54.642 53.050 0.120 0.000 0.853 117 N CB -0.904 37.720 38.487 0.227 0.000 1.008 117 N HN 0.533 nan 8.380 nan 0.000 0.424 118 A N 1.967 124.415 122.820 -0.619 0.000 1.865 118 A HA -0.179 4.144 4.320 0.005 0.000 0.217 118 A C 2.136 179.364 177.584 -0.593 0.000 1.191 118 A CA 1.506 52.784 52.037 -1.266 0.000 0.623 118 A CB -0.566 17.997 19.000 -0.729 0.000 0.826 118 A HN 0.247 nan 8.150 nan 0.000 0.444 119 N N 0.072 118.581 118.700 -0.318 0.000 2.084 119 N HA -0.158 4.585 4.740 0.005 0.000 0.190 119 N C 1.579 176.956 175.510 -0.222 0.000 1.030 119 N CA 1.588 54.525 53.050 -0.188 0.000 0.849 119 N CB -0.492 37.882 38.487 -0.189 0.000 1.012 119 N HN 0.558 nan 8.380 nan 0.000 0.423 120 D N 0.791 121.041 120.400 -0.250 0.000 2.084 120 D HA -0.043 4.600 4.640 0.005 0.000 0.194 120 D C 1.719 177.975 176.300 -0.074 0.000 0.990 120 D CA 1.272 55.170 54.000 -0.170 0.000 0.826 120 D CB -0.083 40.645 40.800 -0.119 0.000 0.971 120 D HN 0.183 nan 8.370 nan 0.000 0.453 121 A N -0.222 122.570 122.820 -0.047 0.000 1.877 121 A HA -0.146 4.177 4.320 0.005 0.000 0.216 121 A C 2.427 180.051 177.584 0.068 0.000 1.186 121 A CA 2.470 54.554 52.037 0.079 0.000 0.620 121 A CB -0.951 18.209 19.000 0.267 0.000 0.822 121 A HN 0.348 nan 8.150 nan 0.000 0.443 122 T N 0.413 114.966 114.554 -0.002 0.000 2.732 122 T HA -0.040 4.313 4.350 0.005 0.000 0.261 122 T C 1.866 176.579 174.700 0.022 0.000 1.040 122 T CA 1.422 63.569 62.100 0.078 0.000 1.145 122 T CB -0.442 68.511 68.868 0.142 0.000 0.866 122 T HN 0.322 nan 8.240 nan 0.000 0.427 123 L N 1.717 122.878 121.223 -0.103 0.000 2.042 123 L HA -0.163 4.180 4.340 0.005 0.000 0.210 123 L C 2.949 179.771 176.870 -0.080 0.000 1.076 123 L CA 1.610 56.341 54.840 -0.182 0.000 0.749 123 L CB -0.786 41.078 42.059 -0.325 0.000 0.893 123 L HN 0.387 nan 8.230 nan 0.000 0.432 124 S N -1.976 113.696 115.700 -0.048 0.000 2.368 124 S HA -0.164 4.309 4.470 0.005 0.000 0.224 124 S C 1.960 176.565 174.600 0.008 0.000 1.029 124 S CA 1.491 59.681 58.200 -0.016 0.000 0.988 124 S CB -0.821 62.380 63.200 0.002 0.000 0.838 124 S HN 0.335 nan 8.310 nan 0.000 0.462 125 T N 3.058 117.632 114.554 0.033 0.000 2.833 125 T HA 0.124 4.477 4.350 0.005 0.000 0.269 125 T C 1.666 176.348 174.700 -0.029 0.000 1.054 125 T CA 1.242 63.361 62.100 0.032 0.000 1.135 125 T CB -0.587 68.337 68.868 0.092 0.000 0.869 125 T HN 0.300 nan 8.240 nan 0.000 0.466 126 L N 0.430 121.657 121.223 0.006 0.000 2.127 126 L HA -0.143 4.200 4.340 0.005 0.000 0.211 126 L C 2.868 179.762 176.870 0.040 0.000 1.089 126 L CA 1.379 56.241 54.840 0.037 0.000 0.757 126 L CB -0.475 41.676 42.059 0.154 0.000 0.899 126 L HN 0.190 nan 8.230 nan 0.000 0.434 127 R N -0.765 119.747 120.500 0.019 0.000 2.096 127 R HA -0.122 4.221 4.340 0.005 0.000 0.235 127 R C 2.221 178.505 176.300 -0.027 0.000 1.127 127 R CA 1.147 57.257 56.100 0.017 0.000 0.968 127 R CB -0.326 29.973 30.300 -0.001 0.000 0.861 127 R HN 0.214 nan 8.270 nan 0.000 0.440 128 V N 1.266 121.133 119.914 -0.079 0.000 2.453 128 V HA -0.184 3.939 4.120 0.005 0.000 0.247 128 V C 2.160 178.090 176.094 -0.273 0.000 1.048 128 V CA 1.497 63.709 62.300 -0.145 0.000 1.049 128 V CB -0.262 31.477 31.823 -0.140 0.000 0.672 128 V HN 0.277 nan 8.190 nan 0.000 0.457 129 L N -1.644 119.349 121.223 -0.383 0.000 2.179 129 L HA 0.040 4.383 4.340 0.005 0.000 0.208 129 L C 0.574 177.066 176.870 -0.631 0.000 1.096 129 L CA 1.018 55.476 54.840 -0.636 0.000 0.779 129 L CB -0.159 41.369 42.059 -0.885 0.000 0.922 129 L HN 0.268 nan 8.230 nan 0.000 0.443 130 F N 0.204 120.114 119.950 -0.067 0.000 2.371 130 F HA 0.375 4.906 4.527 0.005 0.000 0.343 130 F C -2.185 173.594 175.800 -0.035 0.000 1.150 130 F CA -3.403 54.574 58.000 -0.038 0.000 1.220 130 F CB -0.290 38.700 39.000 -0.017 0.000 1.475 130 F HN -0.281 nan 8.300 nan 0.000 0.521 131 P HA 0.047 nan 4.420 nan 0.000 0.257 131 P C 1.004 178.342 177.300 0.064 0.000 1.162 131 P CA 1.350 64.480 63.100 0.050 0.000 0.762 131 P CB 0.418 32.135 31.700 0.029 0.000 0.753 132 G N 1.900 110.724 108.800 0.041 0.000 2.157 132 G HA2 -0.275 3.688 3.960 0.005 0.000 0.248 132 G HA3 -0.275 3.688 3.960 0.005 0.000 0.248 132 G C -0.030 174.884 174.900 0.023 0.000 0.979 132 G CA -0.299 44.816 45.100 0.026 0.000 0.650 132 G HN 0.609 nan 8.290 nan 0.000 0.529 133 L N 1.277 122.529 121.223 0.049 0.000 2.601 133 L HA 0.416 4.759 4.340 0.005 0.000 0.277 133 L C 0.648 177.502 176.870 -0.026 0.000 1.219 133 L CA 0.444 55.306 54.840 0.036 0.000 0.915 133 L CB 0.218 42.332 42.059 0.092 0.000 1.160 133 L HN 0.223 nan 8.230 nan 0.000 0.494 134 I N 6.655 127.190 120.570 -0.059 0.000 2.336 134 I HA 0.329 4.502 4.170 0.005 0.000 0.292 134 I C -0.194 175.773 176.117 -0.250 0.000 0.991 134 I CA -0.327 60.859 61.300 -0.190 0.000 1.227 134 I CB 0.956 38.808 38.000 -0.247 0.000 1.366 134 I HN 0.447 nan 8.210 nan 0.000 0.466 135 I N 6.559 126.957 120.570 -0.288 0.000 2.354 135 I HA 0.287 4.460 4.170 0.005 0.000 0.292 135 I C -1.006 174.940 176.117 -0.285 0.000 0.989 135 I CA -0.699 60.493 61.300 -0.180 0.000 1.188 135 I CB 1.028 38.967 38.000 -0.102 0.000 1.342 135 I HN 0.407 nan 8.210 nan 0.000 0.457 136 Y N 4.189 124.538 120.300 0.082 0.000 2.335 136 Y HA 0.385 4.939 4.550 0.006 0.000 0.339 136 Y C 0.511 176.591 175.900 0.300 0.000 0.987 136 Y CA -0.417 57.797 58.100 0.190 0.000 1.140 136 Y CB 1.722 40.284 38.460 0.171 0.000 1.173 136 Y HN 0.442 nan 8.280 nan 0.000 0.486 137 S N 2.918 118.766 115.700 0.247 0.000 2.532 137 S HA 0.189 4.662 4.470 0.005 0.000 0.299 137 S C -1.040 173.183 174.600 -0.628 0.000 1.105 137 S CA -0.931 57.253 58.200 -0.028 0.000 1.018 137 S CB 0.716 63.882 63.200 -0.057 0.000 1.021 137 S HN 0.773 nan 8.310 nan 0.000 0.483 138 D N 2.929 122.864 120.400 -0.776 0.000 2.424 138 D HA 0.024 4.667 4.640 0.005 0.000 0.244 138 D C 1.505 177.562 176.300 -0.405 0.000 1.134 138 D CA 0.355 53.744 54.000 -1.017 0.000 0.881 138 D CB 1.308 41.971 40.800 -0.230 0.000 1.191 138 D HN 0.667 nan 8.370 nan 0.000 0.445 139 S N 3.591 119.088 115.700 -0.338 0.000 2.419 139 S HA -0.181 4.292 4.470 0.005 0.000 0.235 139 S C 1.762 176.301 174.600 -0.103 0.000 1.019 139 S CA 0.771 58.882 58.200 -0.147 0.000 0.982 139 S CB -0.182 62.977 63.200 -0.069 0.000 0.789 139 S HN 0.628 nan 8.310 nan 0.000 0.490 140 L N 1.297 122.455 121.223 -0.109 0.000 2.685 140 L HA 0.297 4.640 4.340 0.005 0.000 0.233 140 L C 0.254 177.206 176.870 0.136 0.000 1.173 140 L CA -0.545 54.230 54.840 -0.109 0.000 0.961 140 L CB -0.598 41.193 42.059 -0.446 0.000 1.217 140 L HN 0.155 nan 8.230 nan 0.000 0.478 141 N N 0.684 119.484 118.700 0.167 0.000 2.345 141 N HA -0.113 4.631 4.740 0.005 0.000 0.243 141 N C 0.290 175.877 175.510 0.128 0.000 1.246 141 N CA 0.415 53.585 53.050 0.199 0.000 0.863 141 N CB 0.262 38.802 38.487 0.088 0.000 1.096 141 N HN 0.187 nan 8.380 nan 0.000 0.446 142 H N 1.032 120.118 119.070 0.027 0.000 2.929 142 H HA -0.026 4.533 4.556 0.005 0.000 0.358 142 H C 1.014 176.306 175.328 -0.060 0.000 1.111 142 H CA 0.400 56.442 56.048 -0.010 0.000 1.409 142 H CB 0.783 30.535 29.762 -0.017 0.000 1.373 142 H HN 0.648 nan 8.280 nan 0.000 0.610 143 A N 3.429 125.899 122.820 -0.584 0.000 1.915 143 A HA -0.302 4.021 4.320 0.005 0.000 0.220 143 A C 2.579 179.961 177.584 -0.337 0.000 1.198 143 A CA 2.730 54.520 52.037 -0.412 0.000 0.647 143 A CB -1.163 17.592 19.000 -0.409 0.000 0.825 143 A HN 0.854 nan 8.150 nan 0.000 0.456 144 S N -0.680 114.781 115.700 -0.398 0.000 2.383 144 S HA -0.191 4.282 4.470 0.005 0.000 0.229 144 S C 1.988 176.368 174.600 -0.367 0.000 1.030 144 S CA 1.841 59.641 58.200 -0.667 0.000 1.002 144 S CB -0.577 62.227 63.200 -0.659 0.000 0.829 144 S HN 0.538 nan 8.310 nan 0.000 0.467 145 M N 0.823 120.317 119.600 -0.177 0.000 2.156 145 M HA 0.108 4.591 4.480 0.005 0.000 0.264 145 M C 2.221 178.426 176.300 -0.159 0.000 1.067 145 M CA 1.334 56.537 55.300 -0.163 0.000 1.131 145 M CB -0.534 32.014 32.600 -0.087 0.000 1.368 145 M HN 0.298 nan 8.290 nan 0.000 0.416 146 I N -0.077 120.413 120.570 -0.134 0.000 2.163 146 I HA -0.290 3.883 4.170 0.005 0.000 0.243 146 I C 2.473 178.524 176.117 -0.110 0.000 1.085 146 I CA 1.244 62.477 61.300 -0.110 0.000 1.347 146 I CB -0.594 37.347 38.000 -0.097 0.000 1.044 146 I HN 0.305 nan 8.210 nan 0.000 0.408 147 E N 0.949 121.070 120.200 -0.131 0.000 2.049 147 E HA -0.225 4.128 4.350 0.005 0.000 0.198 147 E C 2.240 178.782 176.600 -0.096 0.000 1.007 147 E CA 1.764 58.105 56.400 -0.099 0.000 0.809 147 E CB -0.561 29.073 29.700 -0.110 0.000 0.749 147 E HN 0.608 nan 8.360 nan 0.000 0.450 148 G N 1.227 109.941 108.800 -0.144 0.000 2.418 148 G HA2 -0.226 3.738 3.960 0.005 0.000 0.217 148 G HA3 -0.226 3.738 3.960 0.005 0.000 0.217 148 G C 1.732 176.568 174.900 -0.107 0.000 1.158 148 G CA 0.697 45.721 45.100 -0.126 0.000 0.771 148 G HN 0.189 nan 8.290 nan 0.000 0.545 149 I N -0.152 120.344 120.570 -0.123 0.000 2.361 149 I HA -0.097 4.076 4.170 0.005 0.000 0.251 149 I C 2.729 178.801 176.117 -0.075 0.000 1.133 149 I CA 1.080 62.315 61.300 -0.107 0.000 1.413 149 I CB -0.071 37.860 38.000 -0.114 0.000 1.073 149 I HN 0.096 nan 8.210 nan 0.000 0.424 150 K N 0.422 120.784 120.400 -0.063 0.000 2.202 150 K HA -0.044 4.279 4.320 0.005 0.000 0.201 150 K C 2.163 178.746 176.600 -0.028 0.000 1.051 150 K CA 0.176 56.437 56.287 -0.043 0.000 0.977 150 K CB 0.129 32.606 32.500 -0.038 0.000 0.792 150 K HN 0.090 nan 8.250 nan 0.000 0.469 151 R N 1.181 121.666 120.500 -0.025 0.000 2.196 151 R HA -0.167 4.177 4.340 0.005 0.000 0.244 151 R C 0.175 176.474 176.300 -0.002 0.000 1.121 151 R CA 1.763 57.860 56.100 -0.006 0.000 0.930 151 R CB -0.144 30.156 30.300 -0.000 0.000 0.890 151 R HN 0.121 nan 8.270 nan 0.000 0.435 152 N N -0.003 118.694 118.700 -0.006 0.000 2.498 152 N HA 0.211 4.954 4.740 0.005 0.000 0.287 152 N C -0.859 174.644 175.510 -0.011 0.000 1.097 152 N CA 0.370 53.418 53.050 -0.003 0.000 0.973 152 N CB 1.577 40.064 38.487 -0.000 0.000 1.153 152 N HN 0.399 nan 8.380 nan 0.000 0.472 153 A N 0.678 123.493 122.820 -0.008 0.000 2.520 153 A HA 0.514 4.837 4.320 0.005 0.000 0.235 153 A C 0.843 178.417 177.584 -0.018 0.000 1.065 153 A CA 0.715 52.745 52.037 -0.013 0.000 0.764 153 A CB -0.295 18.700 19.000 -0.008 0.000 1.002 153 A HN 0.815 nan 8.150 nan 0.000 0.502 154 G N 1.144 109.929 108.800 -0.026 0.000 2.352 154 G HA2 0.422 4.386 3.960 0.005 0.000 0.305 154 G HA3 0.422 4.386 3.960 0.005 0.000 0.305 154 G C -3.475 171.394 174.900 -0.051 0.000 1.537 154 G CA -0.655 44.426 45.100 -0.032 0.000 0.959 154 G HN 0.701 nan 8.290 nan 0.000 0.668 155 P HA 0.375 nan 4.420 nan 0.000 0.271 155 P C -0.487 176.728 177.300 -0.141 0.000 1.216 155 P CA -0.058 62.986 63.100 -0.094 0.000 0.771 155 P CB 0.869 32.510 31.700 -0.098 0.000 0.864 156 K N 2.020 122.333 120.400 -0.144 0.000 2.426 156 K HA 0.692 5.015 4.320 0.005 0.000 0.251 156 K C -0.835 175.657 176.600 -0.180 0.000 0.941 156 K CA -1.129 55.056 56.287 -0.171 0.000 0.808 156 K CB 1.937 34.373 32.500 -0.106 0.000 1.265 156 K HN 0.148 nan 8.250 nan 0.000 0.432 157 R N 3.053 123.428 120.500 -0.209 0.000 2.532 157 R HA 0.426 4.770 4.340 0.005 0.000 0.297 157 R C -0.723 175.593 176.300 0.027 0.000 0.984 157 R CA -0.678 55.368 56.100 -0.090 0.000 0.884 157 R CB 0.998 31.247 30.300 -0.084 0.000 1.182 157 R HN 0.715 nan 8.270 nan 0.000 0.442 158 I N 4.492 125.081 120.570 0.032 0.000 2.304 158 I HA 0.292 4.465 4.170 0.005 0.000 0.291 158 I C 0.148 176.322 176.117 0.096 0.000 1.018 158 I CA -0.791 60.516 61.300 0.012 0.000 1.260 158 I CB 0.358 38.353 38.000 -0.009 0.000 1.390 158 I HN 0.411 nan 8.210 nan 0.000 0.475 159 F N 4.166 124.148 119.950 0.054 0.000 2.399 159 F HA 0.661 5.191 4.527 0.005 0.000 0.334 159 F C 0.419 176.374 175.800 0.258 0.000 1.097 159 F CA -1.278 56.767 58.000 0.076 0.000 1.076 159 F CB 0.405 39.356 39.000 -0.081 0.000 1.162 159 F HN 0.305 nan 8.300 nan 0.000 0.495 160 R N 1.461 122.345 120.500 0.640 0.000 2.585 160 R HA -0.026 4.317 4.340 0.005 0.000 0.275 160 R C -0.310 176.117 176.300 0.212 0.000 1.018 160 R CA -0.271 55.973 56.100 0.240 0.000 1.072 160 R CB -0.244 30.103 30.300 0.078 0.000 0.953 160 R HN 0.747 nan 8.270 nan 0.000 0.419 161 H N 3.586 122.638 119.070 -0.030 0.000 3.195 161 H HA -0.164 4.395 4.556 0.005 0.000 0.302 161 H C 0.271 175.586 175.328 -0.021 0.000 0.950 161 H CA 1.105 57.085 56.048 -0.113 0.000 1.398 161 H CB 0.100 29.741 29.762 -0.200 0.000 1.377 161 H HN 0.623 nan 8.280 nan 0.000 0.572 162 N N 2.085 120.497 118.700 -0.480 0.000 2.690 162 N HA -0.267 4.476 4.740 0.005 0.000 0.249 162 N C -0.790 174.676 175.510 -0.074 0.000 1.125 162 N CA 1.460 54.322 53.050 -0.313 0.000 0.794 162 N CB -0.923 37.234 38.487 -0.551 0.000 1.152 162 N HN 0.733 nan 8.380 nan 0.000 0.571 163 D N 1.003 121.452 120.400 0.081 0.000 2.494 163 D HA 0.201 4.844 4.640 0.005 0.000 0.217 163 D C 1.584 177.893 176.300 0.015 0.000 1.153 163 D CA -0.059 53.985 54.000 0.073 0.000 0.954 163 D CB 0.487 41.370 40.800 0.139 0.000 1.034 163 D HN 0.124 nan 8.370 nan 0.000 0.518 164 V N 2.614 122.470 119.914 -0.097 0.000 2.490 164 V HA -0.178 3.945 4.120 0.005 0.000 0.250 164 V C 2.097 178.095 176.094 -0.159 0.000 1.061 164 V CA 1.755 63.929 62.300 -0.209 0.000 1.064 164 V CB -0.656 31.049 31.823 -0.197 0.000 0.670 164 V HN 0.411 nan 8.190 nan 0.000 0.461 165 A N -0.262 122.517 122.820 -0.069 0.000 1.902 165 A HA -0.273 4.050 4.320 0.005 0.000 0.217 165 A C 2.325 179.909 177.584 -0.000 0.000 1.181 165 A CA 2.056 54.071 52.037 -0.037 0.000 0.623 165 A CB -1.224 17.770 19.000 -0.010 0.000 0.818 165 A HN 0.844 nan 8.150 nan 0.000 0.443 166 H N -1.126 117.899 119.070 -0.075 0.000 2.357 166 H HA -0.104 4.455 4.556 0.005 0.000 0.301 166 H C 2.064 177.331 175.328 -0.101 0.000 1.082 166 H CA 1.399 57.424 56.048 -0.039 0.000 1.342 166 H CB 0.009 29.799 29.762 0.047 0.000 1.389 166 H HN 0.369 nan 8.280 nan 0.000 0.511 167 L N 1.734 122.794 121.223 -0.271 0.000 1.989 167 L HA -0.199 4.144 4.340 0.005 0.000 0.211 167 L C 2.664 179.224 176.870 -0.518 0.000 1.071 167 L CA 1.920 56.410 54.840 -0.584 0.000 0.749 167 L CB -0.918 40.537 42.059 -1.006 0.000 0.890 167 L HN 0.181 nan 8.230 nan 0.000 0.431 168 R N -0.603 119.657 120.500 -0.400 0.000 2.096 168 R HA -0.206 4.137 4.340 0.005 0.000 0.235 168 R C 2.330 178.420 176.300 -0.350 0.000 1.127 168 R CA 1.630 57.493 56.100 -0.394 0.000 0.968 168 R CB -0.327 29.851 30.300 -0.204 0.000 0.861 168 R HN 0.670 nan 8.270 nan 0.000 0.440 169 E N 0.502 120.577 120.200 -0.208 0.000 2.051 169 E HA -0.209 4.144 4.350 0.005 0.000 0.192 169 E C 2.040 178.546 176.600 -0.157 0.000 0.991 169 E CA 1.212 57.538 56.400 -0.124 0.000 0.799 169 E CB -0.062 29.632 29.700 -0.011 0.000 0.748 169 E HN 0.404 nan 8.360 nan 0.000 0.449 170 L N 0.620 121.720 121.223 -0.206 0.000 2.017 170 L HA -0.156 4.187 4.340 0.005 0.000 0.208 170 L C 2.713 179.510 176.870 -0.121 0.000 1.073 170 L CA 0.937 55.698 54.840 -0.131 0.000 0.745 170 L CB -0.232 41.751 42.059 -0.127 0.000 0.894 170 L HN 0.288 nan 8.230 nan 0.000 0.432 171 I N -0.610 119.713 120.570 -0.412 0.000 2.439 171 I HA -0.200 3.973 4.170 0.005 0.000 0.251 171 I C 2.492 178.297 176.117 -0.521 0.000 1.139 171 I CA 0.951 61.891 61.300 -0.599 0.000 1.438 171 I CB 0.058 37.360 38.000 -1.163 0.000 1.085 171 I HN 0.170 nan 8.210 nan 0.000 0.427 172 A N 0.283 122.781 122.820 -0.536 0.000 2.066 172 A HA 0.022 4.345 4.320 0.005 0.000 0.218 172 A C 2.296 179.827 177.584 -0.089 0.000 1.157 172 A CA 1.277 53.145 52.037 -0.281 0.000 0.670 172 A CB -0.599 18.315 19.000 -0.144 0.000 0.804 172 A HN 0.496 nan 8.150 nan 0.000 0.453 173 A N -0.613 122.156 122.820 -0.084 0.000 2.123 173 A HA 0.133 4.456 4.320 0.005 0.000 0.214 173 A C 0.533 178.117 177.584 -0.000 0.000 1.152 173 A CA 0.335 52.358 52.037 -0.023 0.000 0.728 173 A CB -0.094 18.898 19.000 -0.015 0.000 0.814 173 A HN 0.394 nan 8.150 nan 0.000 0.464 174 D N 0.571 120.975 120.400 0.007 0.000 2.354 174 D HA 0.228 4.871 4.640 0.005 0.000 0.247 174 D C -0.400 175.922 176.300 0.037 0.000 1.138 174 D CA -0.311 53.711 54.000 0.036 0.000 0.958 174 D CB 0.528 41.383 40.800 0.092 0.000 1.144 174 D HN 0.169 nan 8.370 nan 0.000 0.458 175 D N 0.766 121.187 120.400 0.035 0.000 2.520 175 D HA -0.017 4.626 4.640 0.005 0.000 0.243 175 D C -1.798 174.531 176.300 0.048 0.000 1.160 175 D CA -0.995 53.026 54.000 0.034 0.000 0.877 175 D CB 0.886 41.701 40.800 0.025 0.000 1.150 175 D HN -0.028 nan 8.370 nan 0.000 0.494 176 P HA 0.059 nan 4.420 nan 0.000 0.239 176 P C 0.310 177.639 177.300 0.049 0.000 1.184 176 P CA 0.503 63.643 63.100 0.067 0.000 0.760 176 P CB 0.339 32.079 31.700 0.066 0.000 0.884 177 A N -0.837 122.004 122.820 0.036 0.000 2.267 177 A HA 0.510 4.833 4.320 0.005 0.000 0.213 177 A C 1.208 178.806 177.584 0.024 0.000 1.192 177 A CA 0.070 52.122 52.037 0.026 0.000 0.851 177 A CB -0.500 18.512 19.000 0.021 0.000 0.881 177 A HN 0.205 nan 8.150 nan 0.000 0.494 178 A N 1.540 124.378 122.820 0.029 0.000 2.440 178 A HA 0.555 4.878 4.320 0.005 0.000 0.251 178 A C -2.486 175.107 177.584 0.016 0.000 1.089 178 A CA -1.294 50.758 52.037 0.025 0.000 0.779 178 A CB -0.320 18.696 19.000 0.026 0.000 1.022 178 A HN 0.205 nan 8.150 nan 0.000 0.492 179 P HA 0.217 nan 4.420 nan 0.000 0.267 179 P C -0.742 176.541 177.300 -0.028 0.000 1.205 179 P CA 0.336 63.398 63.100 -0.064 0.000 0.765 179 P CB 0.383 32.039 31.700 -0.073 0.000 0.828 180 K N 2.316 122.701 120.400 -0.024 0.000 2.371 180 K HA 0.698 5.021 4.320 0.005 0.000 0.251 180 K C -0.896 175.741 176.600 0.061 0.000 0.934 180 K CA -0.937 55.404 56.287 0.090 0.000 0.798 180 K CB 2.287 34.911 32.500 0.206 0.000 1.204 180 K HN 0.356 nan 8.250 nan 0.000 0.427 181 L N 3.194 124.499 121.223 0.137 0.000 2.431 181 L HA 0.585 4.928 4.340 0.005 0.000 0.266 181 L C -1.638 175.385 176.870 0.255 0.000 0.978 181 L CA -0.676 54.246 54.840 0.137 0.000 0.822 181 L CB 1.435 43.548 42.059 0.090 0.000 1.310 181 L HN 0.617 nan 8.230 nan 0.000 0.409 182 I N 4.607 125.328 120.570 0.252 0.000 2.378 182 I HA 0.657 4.830 4.170 0.005 0.000 0.291 182 I C -0.166 176.204 176.117 0.423 0.000 0.992 182 I CA -0.469 61.032 61.300 0.336 0.000 1.154 182 I CB 1.881 39.989 38.000 0.181 0.000 1.315 182 I HN 0.731 nan 8.210 nan 0.000 0.448 183 A N 7.468 130.555 122.820 0.444 0.000 2.330 183 A HA 0.897 5.220 4.320 0.005 0.000 0.313 183 A C -0.902 176.984 177.584 0.505 0.000 1.124 183 A CA -0.336 51.926 52.037 0.375 0.000 0.774 183 A CB 0.713 19.755 19.000 0.069 0.000 1.198 183 A HN 0.657 nan 8.150 nan 0.000 0.465 184 F N -0.260 119.837 119.950 0.244 0.000 2.779 184 F HA 0.774 5.304 4.527 0.005 0.000 0.316 184 F C -0.792 175.068 175.800 0.100 0.000 1.164 184 F CA -1.053 57.099 58.000 0.254 0.000 0.924 184 F CB 0.851 40.077 39.000 0.377 0.000 1.348 184 F HN 0.469 nan 8.300 nan 0.000 0.467 185 E N 0.228 120.416 120.200 -0.020 0.000 2.207 185 E HA 0.401 4.754 4.350 0.005 0.000 0.270 185 E C -0.086 176.360 176.600 -0.257 0.000 0.927 185 E CA -0.309 55.805 56.400 -0.476 0.000 0.799 185 E CB 2.105 31.174 29.700 -1.051 0.000 1.172 185 E HN 0.754 nan 8.360 nan 0.000 0.404 186 S N 0.704 116.285 115.700 -0.198 0.000 2.362 186 S HA 0.005 4.478 4.470 0.005 0.000 0.221 186 S C 0.805 175.392 174.600 -0.021 0.000 1.032 186 S CA 0.129 58.344 58.200 0.026 0.000 0.973 186 S CB 0.188 63.420 63.200 0.052 0.000 0.849 186 S HN 0.226 nan 8.310 nan 0.000 0.465 187 V N 1.893 121.702 119.914 -0.176 0.000 2.444 187 V HA 0.433 4.556 4.120 0.005 0.000 0.294 187 V C -1.454 174.480 176.094 -0.266 0.000 1.022 187 V CA -0.984 61.158 62.300 -0.263 0.000 0.850 187 V CB 0.891 32.581 31.823 -0.222 0.000 0.992 187 V HN 0.370 nan 8.190 nan 0.000 0.426 188 Y N 2.814 123.051 120.300 -0.104 0.000 2.393 188 Y HA 0.157 4.710 4.550 0.005 0.000 0.338 188 Y C 1.944 177.735 175.900 -0.182 0.000 1.029 188 Y CA 0.213 58.272 58.100 -0.068 0.000 1.239 188 Y CB 1.437 39.883 38.460 -0.025 0.000 1.170 188 Y HN 0.832 nan 8.280 nan 0.000 0.515 189 S N 2.068 117.666 115.700 -0.170 0.000 2.380 189 S HA -0.253 4.221 4.470 0.005 0.000 0.229 189 S C 1.630 176.082 174.600 -0.247 0.000 1.043 189 S CA 1.491 59.398 58.200 -0.487 0.000 1.038 189 S CB -0.122 62.717 63.200 -0.602 0.000 0.872 189 S HN 0.667 nan 8.310 nan 0.000 0.456 190 M N 1.233 120.772 119.600 -0.103 0.000 2.447 190 M HA 0.165 4.648 4.480 0.005 0.000 0.266 190 M C 1.061 177.337 176.300 -0.040 0.000 1.120 190 M CA 0.897 56.158 55.300 -0.066 0.000 1.166 190 M CB -1.094 31.482 32.600 -0.041 0.000 1.349 190 M HN 0.200 nan 8.290 nan 0.000 0.463 191 D N 0.215 120.598 120.400 -0.028 0.000 2.249 191 D HA 0.131 4.775 4.640 0.005 0.000 0.205 191 D C 1.445 177.783 176.300 0.062 0.000 0.962 191 D CA 1.214 55.229 54.000 0.025 0.000 0.860 191 D CB 0.056 40.839 40.800 -0.029 0.000 0.955 191 D HN 0.498 nan 8.370 nan 0.000 0.505 192 G N 1.895 110.667 108.800 -0.046 0.000 2.143 192 G HA2 -0.234 3.729 3.960 0.005 0.000 0.248 192 G HA3 -0.234 3.729 3.960 0.005 0.000 0.248 192 G C -0.108 174.684 174.900 -0.180 0.000 0.991 192 G CA 0.539 45.555 45.100 -0.140 0.000 0.689 192 G HN 0.446 nan 8.290 nan 0.000 0.522 193 D N -0.364 119.947 120.400 -0.148 0.000 2.437 193 D HA 0.664 5.307 4.640 0.005 0.000 0.259 193 D C -0.075 176.127 176.300 -0.165 0.000 1.118 193 D CA -1.004 52.886 54.000 -0.184 0.000 1.017 193 D CB 0.657 41.185 40.800 -0.453 0.000 1.120 193 D HN 0.026 nan 8.370 nan 0.000 0.541 194 F N -0.900 119.107 119.950 0.096 0.000 2.450 194 F HA 0.519 5.049 4.527 0.005 0.000 0.332 194 F C 1.306 177.220 175.800 0.192 0.000 1.093 194 F CA -0.694 57.379 58.000 0.122 0.000 1.003 194 F CB 1.973 40.993 39.000 0.034 0.000 1.151 194 F HN 0.395 nan 8.300 nan 0.000 0.474 195 G N 1.757 110.845 108.800 0.479 0.000 2.444 195 G HA2 0.460 4.423 3.960 0.005 0.000 0.268 195 G HA3 0.460 4.423 3.960 0.005 0.000 0.268 195 G C -2.644 172.410 174.900 0.258 0.000 1.203 195 G CA -1.434 43.943 45.100 0.462 0.000 0.835 195 G HN 0.385 nan 8.290 nan 0.000 0.543 196 P HA 0.206 nan 4.420 nan 0.000 0.238 196 P C 1.127 178.383 177.300 -0.072 0.000 1.794 196 P CA -0.395 62.699 63.100 -0.010 0.000 1.088 196 P CB 0.201 31.852 31.700 -0.081 0.000 1.923 197 I N 1.071 121.681 120.570 0.066 0.000 2.163 197 I HA -0.329 3.844 4.170 0.005 0.000 0.243 197 I C 2.469 178.585 176.117 -0.003 0.000 1.085 197 I CA 1.667 63.032 61.300 0.109 0.000 1.347 197 I CB -0.511 37.634 38.000 0.242 0.000 1.044 197 I HN 0.165 nan 8.210 nan 0.000 0.408 198 K N 1.553 121.948 120.400 -0.007 0.000 2.032 198 K HA -0.224 4.099 4.320 0.005 0.000 0.209 198 K C 1.891 178.450 176.600 -0.068 0.000 1.048 198 K CA 1.790 58.060 56.287 -0.028 0.000 0.927 198 K CB -0.121 32.369 32.500 -0.017 0.000 0.712 198 K HN 0.226 nan 8.250 nan 0.000 0.441 199 E N 0.343 120.488 120.200 -0.092 0.000 2.058 199 E HA -0.147 4.206 4.350 0.005 0.000 0.194 199 E C 2.043 178.538 176.600 -0.175 0.000 0.997 199 E CA 1.720 58.048 56.400 -0.121 0.000 0.801 199 E CB -0.205 29.419 29.700 -0.127 0.000 0.746 199 E HN 0.329 nan 8.360 nan 0.000 0.450 200 I N 0.248 120.660 120.570 -0.264 0.000 2.142 200 I HA -0.354 3.819 4.170 0.005 0.000 0.240 200 I C 2.148 178.145 176.117 -0.200 0.000 1.078 200 I CA 0.887 61.973 61.300 -0.356 0.000 1.343 200 I CB -0.222 37.347 38.000 -0.718 0.000 1.046 200 I HN 0.252 nan 8.210 nan 0.000 0.405 201 C N 0.709 119.935 119.300 -0.123 0.000 2.401 201 C HA -0.226 4.237 4.460 0.005 0.000 0.276 201 C C 2.455 177.405 174.990 -0.067 0.000 1.233 201 C CA 1.049 60.029 59.018 -0.063 0.000 1.753 201 C CB -1.157 26.554 27.740 -0.048 0.000 2.029 201 C HN 0.547 nan 8.230 nan 0.000 0.478 202 D N 0.641 120.997 120.400 -0.074 0.000 2.104 202 D HA -0.105 4.538 4.640 0.005 0.000 0.194 202 D C 1.892 178.162 176.300 -0.050 0.000 0.994 202 D CA 1.232 55.195 54.000 -0.062 0.000 0.830 202 D CB -0.479 40.285 40.800 -0.060 0.000 0.959 202 D HN 0.471 nan 8.370 nan 0.000 0.452 203 I N 1.365 121.904 120.570 -0.051 0.000 2.163 203 I HA -0.301 3.872 4.170 0.005 0.000 0.243 203 I C 2.541 178.703 176.117 0.076 0.000 1.085 203 I CA 1.275 62.590 61.300 0.025 0.000 1.347 203 I CB -0.233 37.699 38.000 -0.114 0.000 1.044 203 I HN -0.068 nan 8.210 nan 0.000 0.408 204 A N 0.085 122.893 122.820 -0.021 0.000 1.883 204 A HA -0.300 4.023 4.320 0.005 0.000 0.217 204 A C 2.302 179.885 177.584 -0.002 0.000 1.186 204 A CA 2.174 54.207 52.037 -0.006 0.000 0.624 204 A CB -0.723 18.266 19.000 -0.018 0.000 0.822 204 A HN 0.510 nan 8.150 nan 0.000 0.444 205 E N -0.486 119.695 120.200 -0.032 0.000 2.077 205 E HA -0.238 4.116 4.350 0.005 0.000 0.193 205 E C 2.049 178.589 176.600 -0.100 0.000 0.989 205 E CA 1.288 57.655 56.400 -0.055 0.000 0.800 205 E CB -0.150 29.516 29.700 -0.057 0.000 0.746 205 E HN 0.766 nan 8.360 nan 0.000 0.452 206 E N -0.739 119.373 120.200 -0.147 0.000 2.110 206 E HA -0.175 4.178 4.350 0.005 0.000 0.193 206 E C 0.953 177.207 176.600 -0.577 0.000 0.988 206 E CA 1.007 57.189 56.400 -0.364 0.000 0.804 206 E CB -0.026 29.419 29.700 -0.426 0.000 0.745 206 E HN 0.306 nan 8.360 nan 0.000 0.458 207 F N -0.444 119.447 119.950 -0.098 0.000 2.664 207 F HA 0.345 4.875 4.527 0.005 0.000 0.303 207 F C 1.138 176.891 175.800 -0.079 0.000 1.092 207 F CA 0.378 58.320 58.000 -0.096 0.000 1.305 207 F CB 1.181 40.100 39.000 -0.136 0.000 1.054 207 F HN 0.119 nan 8.300 nan 0.000 0.565 208 G N 1.365 110.178 108.800 0.022 0.000 2.295 208 G HA2 -0.049 3.914 3.960 0.005 0.000 0.287 208 G HA3 -0.049 3.914 3.960 0.005 0.000 0.287 208 G C 0.032 174.931 174.900 -0.001 0.000 1.055 208 G CA 0.078 45.176 45.100 -0.003 0.000 0.922 208 G HN 0.670 nan 8.290 nan 0.000 0.503 209 A N -0.432 122.394 122.820 0.010 0.000 2.320 209 A HA 0.875 5.198 4.320 0.005 0.000 0.334 209 A C 0.477 178.053 177.584 -0.012 0.000 1.147 209 A CA -0.757 51.281 52.037 0.001 0.000 0.820 209 A CB 1.047 20.061 19.000 0.023 0.000 1.218 209 A HN 0.777 nan 8.150 nan 0.000 0.482 210 L N 1.203 122.411 121.223 -0.024 0.000 2.417 210 L HA 0.390 4.733 4.340 0.005 0.000 0.268 210 L C 0.765 177.674 176.870 0.065 0.000 1.158 210 L CA -0.185 54.654 54.840 -0.002 0.000 0.819 210 L CB 1.091 43.139 42.059 -0.019 0.000 1.112 210 L HN 0.860 nan 8.230 nan 0.000 0.458 211 T N -0.968 113.622 114.554 0.060 0.000 2.797 211 T HA 0.424 4.777 4.350 0.005 0.000 0.279 211 T C -0.952 173.785 174.700 0.062 0.000 0.991 211 T CA -0.617 61.554 62.100 0.118 0.000 0.979 211 T CB 1.297 70.226 68.868 0.103 0.000 0.943 211 T HN 0.383 nan 8.240 nan 0.000 0.444 212 Y N 3.370 123.652 120.300 -0.029 0.000 2.363 212 Y HA 0.646 5.199 4.550 0.005 0.000 0.325 212 Y C -1.181 174.503 175.900 -0.361 0.000 0.984 212 Y CA -1.670 56.338 58.100 -0.153 0.000 1.248 212 Y CB 0.954 39.383 38.460 -0.052 0.000 1.116 212 Y HN 0.901 nan 8.280 nan 0.000 0.470 213 I N 6.175 126.342 120.570 -0.672 0.000 2.433 213 I HA 0.281 4.454 4.170 0.005 0.000 0.292 213 I C -1.064 174.745 176.117 -0.514 0.000 1.001 213 I CA -0.605 60.221 61.300 -0.790 0.000 1.119 213 I CB 0.908 38.367 38.000 -0.900 0.000 1.289 213 I HN 0.595 nan 8.210 nan 0.000 0.438 214 D N 7.574 127.760 120.400 -0.356 0.000 2.359 214 D HA 0.137 4.780 4.640 0.005 0.000 0.230 214 D C -0.176 176.003 176.300 -0.201 0.000 1.118 214 D CA 0.056 53.917 54.000 -0.231 0.000 0.844 214 D CB 1.132 41.846 40.800 -0.143 0.000 1.059 214 D HN 0.536 nan 8.370 nan 0.000 0.493 215 E N 3.153 123.285 120.200 -0.114 0.000 2.496 215 E HA 0.059 4.412 4.350 0.005 0.000 0.202 215 E C 1.621 178.206 176.600 -0.025 0.000 1.021 215 E CA -0.138 56.257 56.400 -0.009 0.000 1.015 215 E CB 1.056 30.846 29.700 0.150 0.000 1.102 215 E HN 0.368 nan 8.360 nan 0.000 0.452 216 V N 0.824 120.654 119.914 -0.141 0.000 2.324 216 V HA -0.243 3.880 4.120 0.005 0.000 0.250 216 V C 1.493 177.424 176.094 -0.271 0.000 1.060 216 V CA 1.564 63.711 62.300 -0.255 0.000 1.042 216 V CB -0.491 31.082 31.823 -0.416 0.000 0.650 216 V HN 0.474 nan 8.190 nan 0.000 0.450 217 H N -1.240 117.855 119.070 0.042 0.000 2.568 217 H HA 0.557 5.116 4.556 0.005 0.000 0.302 217 H C 1.185 176.619 175.328 0.176 0.000 1.065 217 H CA 0.745 56.885 56.048 0.153 0.000 1.140 217 H CB 0.432 30.267 29.762 0.122 0.000 1.474 217 H HN 0.473 nan 8.280 nan 0.000 0.545 218 A N 0.551 123.492 122.820 0.200 0.000 1.817 218 A HA 0.098 4.421 4.320 0.005 0.000 0.204 218 A C 0.959 178.669 177.584 0.210 0.000 1.741 218 A CA 0.259 52.492 52.037 0.327 0.000 1.196 218 A CB -0.149 19.001 19.000 0.249 0.000 1.211 218 A HN 0.115 nan 8.150 nan 0.000 0.450 219 V N -0.855 119.125 119.914 0.109 0.000 2.694 219 V HA 0.478 4.601 4.120 0.005 0.000 0.306 219 V C 1.260 177.188 176.094 -0.278 0.000 1.054 219 V CA 0.673 63.001 62.300 0.046 0.000 1.161 219 V CB -0.033 31.931 31.823 0.235 0.000 0.916 219 V HN 2.038 nan 8.190 nan 0.000 0.490 220 G N 3.172 111.816 108.800 -0.260 0.000 2.284 220 G HA2 -0.312 3.651 3.960 0.005 0.000 0.247 220 G HA3 -0.312 3.651 3.960 0.005 0.000 0.247 220 G C 0.490 175.257 174.900 -0.222 0.000 1.012 220 G CA 0.737 45.614 45.100 -0.372 0.000 0.618 220 G HN 0.806 nan 8.290 nan 0.000 0.521 221 M N -1.241 118.212 119.600 -0.245 0.000 2.338 221 M HA 0.430 4.913 4.480 0.005 0.000 0.276 221 M C 0.069 175.992 176.300 -0.629 0.000 1.057 221 M CA 0.358 55.372 55.300 -0.476 0.000 1.079 221 M CB 0.853 32.997 32.600 -0.761 0.000 1.547 221 M HN 0.179 nan 8.290 nan 0.000 0.549 222 Y N 0.191 120.483 120.300 -0.015 0.000 2.576 222 Y HA 0.692 5.245 4.550 0.005 0.000 0.346 222 Y C 0.605 176.526 175.900 0.036 0.000 1.018 222 Y CA -1.114 57.010 58.100 0.040 0.000 1.050 222 Y CB 1.538 40.067 38.460 0.114 0.000 1.280 222 Y HN 0.217 nan 8.280 nan 0.000 0.474 223 G N 1.866 110.786 108.800 0.201 0.000 2.716 223 G HA2 -0.146 3.817 3.960 0.005 0.000 0.686 223 G HA3 -0.146 3.817 3.960 0.005 0.000 0.686 223 G C -2.243 172.688 174.900 0.050 0.000 1.337 223 G CA -0.781 44.386 45.100 0.112 0.000 0.829 223 G HN 0.458 nan 8.290 nan 0.000 0.599 224 P HA -0.083 nan 4.420 nan 0.000 0.221 224 P C 1.206 178.495 177.300 -0.018 0.000 1.145 224 P CA 1.225 64.326 63.100 0.001 0.000 0.795 224 P CB 0.087 31.787 31.700 -0.000 0.000 0.775 225 R N -1.716 118.775 120.500 -0.015 0.000 2.543 225 R HA 0.376 4.719 4.340 0.005 0.000 0.323 225 R C 1.097 177.388 176.300 -0.015 0.000 1.002 225 R CA 0.493 56.573 56.100 -0.033 0.000 1.106 225 R CB 0.088 30.359 30.300 -0.049 0.000 1.280 225 R HN 0.092 nan 8.270 nan 0.000 0.549 226 G N 0.649 109.451 108.800 0.003 0.000 2.143 226 G HA2 -0.351 3.612 3.960 0.005 0.000 0.248 226 G HA3 -0.351 3.612 3.960 0.005 0.000 0.248 226 G C 0.805 175.733 174.900 0.046 0.000 0.991 226 G CA 0.291 45.405 45.100 0.023 0.000 0.689 226 G HN 0.419 nan 8.290 nan 0.000 0.522 227 A N -0.586 122.238 122.820 0.006 0.000 2.206 227 A HA 0.605 4.928 4.320 0.005 0.000 0.211 227 A C 2.106 179.739 177.584 0.082 0.000 1.158 227 A CA 1.941 53.938 52.037 -0.066 0.000 0.761 227 A CB -0.223 18.690 19.000 -0.146 0.000 0.801 227 A HN 2.652 nan 8.150 nan 0.000 0.473 228 G N -2.512 106.384 108.800 0.161 0.000 2.373 228 G HA2 -0.001 3.962 3.960 0.005 0.000 0.634 228 G HA3 -0.001 3.962 3.960 0.005 0.000 0.634 228 G C 0.441 175.494 174.900 0.254 0.000 1.267 228 G CA -0.364 44.886 45.100 0.251 0.000 1.008 228 G HN 0.547 nan 8.290 nan 0.000 0.497 229 V N 0.807 120.856 119.914 0.224 0.000 2.427 229 V HA 0.070 4.193 4.120 0.005 0.000 0.248 229 V C 3.332 179.527 176.094 0.170 0.000 1.051 229 V CA 3.219 65.613 62.300 0.157 0.000 1.048 229 V CB -1.208 30.689 31.823 0.123 0.000 0.666 229 V HN 1.713 nan 8.190 nan 0.000 0.456 230 A N -0.200 122.758 122.820 0.230 0.000 1.933 230 A HA -0.267 4.056 4.320 0.005 0.000 0.218 230 A C 2.316 180.026 177.584 0.210 0.000 1.175 230 A CA 1.964 54.145 52.037 0.242 0.000 0.628 230 A CB -0.472 18.742 19.000 0.357 0.000 0.814 230 A HN 0.605 nan 8.150 nan 0.000 0.444 231 E N -0.413 119.906 120.200 0.198 0.000 2.077 231 E HA -0.227 4.126 4.350 0.005 0.000 0.193 231 E C 2.322 178.994 176.600 0.119 0.000 0.989 231 E CA 0.925 57.412 56.400 0.144 0.000 0.800 231 E CB -0.185 29.575 29.700 0.099 0.000 0.746 231 E HN 0.501 nan 8.360 nan 0.000 0.452 232 R N 0.674 121.250 120.500 0.127 0.000 2.105 232 R HA -0.152 4.191 4.340 0.005 0.000 0.239 232 R C 0.648 176.992 176.300 0.072 0.000 1.135 232 R CA 1.788 57.949 56.100 0.103 0.000 0.967 232 R CB -0.132 30.245 30.300 0.128 0.000 0.861 232 R HN 0.184 nan 8.270 nan 0.000 0.442 233 D N -0.948 119.499 120.400 0.077 0.000 2.349 233 D HA 0.113 4.756 4.640 0.005 0.000 0.214 233 D C 0.550 176.900 176.300 0.084 0.000 1.063 233 D CA 0.799 54.835 54.000 0.059 0.000 0.847 233 D CB 0.401 41.230 40.800 0.048 0.000 0.933 233 D HN 0.472 nan 8.370 nan 0.000 0.513 234 G N 1.496 110.362 108.800 0.110 0.000 2.295 234 G HA2 -0.277 3.686 3.960 0.005 0.000 0.287 234 G HA3 -0.277 3.686 3.960 0.005 0.000 0.287 234 G C 0.628 175.652 174.900 0.208 0.000 1.055 234 G CA 0.139 45.327 45.100 0.146 0.000 0.922 234 G HN 0.423 nan 8.290 nan 0.000 0.503 235 L N -1.407 119.919 121.223 0.173 0.000 3.016 235 L HA 0.406 4.749 4.340 0.005 0.000 0.267 235 L C 2.446 179.361 176.870 0.075 0.000 1.182 235 L CA -0.001 54.884 54.840 0.075 0.000 0.997 235 L CB 0.067 42.158 42.059 0.053 0.000 1.354 235 L HN 0.355 nan 8.230 nan 0.000 0.569 236 M N 0.353 120.104 119.600 0.252 0.000 2.202 236 M HA -0.209 4.275 4.480 0.005 0.000 0.262 236 M C 2.429 178.909 176.300 0.299 0.000 1.063 236 M CA 1.740 57.272 55.300 0.387 0.000 1.097 236 M CB -0.146 32.668 32.600 0.356 0.000 1.382 236 M HN 0.435 nan 8.290 nan 0.000 0.413 237 H N -1.585 117.582 119.070 0.161 0.000 2.529 237 H HA 0.019 4.578 4.556 0.005 0.000 0.277 237 H C 1.310 176.685 175.328 0.078 0.000 0.999 237 H CA 0.809 56.926 56.048 0.115 0.000 1.256 237 H CB -0.439 29.372 29.762 0.082 0.000 1.402 237 H HN 0.393 nan 8.280 nan 0.000 0.566 238 R N 0.285 120.526 120.500 -0.430 0.000 2.317 238 R HA 0.215 4.558 4.340 0.005 0.000 0.208 238 R C -0.094 176.118 176.300 -0.147 0.000 0.914 238 R CA -0.155 55.770 56.100 -0.291 0.000 1.060 238 R CB 0.562 30.655 30.300 -0.345 0.000 1.015 238 R HN 0.140 nan 8.270 nan 0.000 0.498 239 I N 1.132 121.611 120.570 -0.151 0.000 2.336 239 I HA 0.037 4.210 4.170 0.005 0.000 0.292 239 I C 0.719 176.694 176.117 -0.236 0.000 0.991 239 I CA -0.159 60.969 61.300 -0.286 0.000 1.227 239 I CB 1.488 39.066 38.000 -0.704 0.000 1.366 239 I HN 0.006 nan 8.210 nan 0.000 0.466 240 D N 5.641 125.930 120.400 -0.186 0.000 2.091 240 D HA 0.101 4.744 4.640 0.005 0.000 0.199 240 D C 0.498 176.722 176.300 -0.127 0.000 0.980 240 D CA 1.653 55.597 54.000 -0.095 0.000 0.831 240 D CB 0.686 41.471 40.800 -0.025 0.000 0.987 240 D HN 0.366 nan 8.370 nan 0.000 0.460 241 I N 0.263 120.674 120.570 -0.265 0.000 2.499 241 I HA 0.221 4.394 4.170 0.005 0.000 0.288 241 I C -0.951 174.783 176.117 -0.639 0.000 1.048 241 I CA -0.746 60.367 61.300 -0.311 0.000 1.062 241 I CB 2.100 39.952 38.000 -0.246 0.000 1.238 241 I HN -0.294 nan 8.210 nan 0.000 0.426 242 F N 4.726 124.449 119.950 -0.378 0.000 2.422 242 F HA 0.396 4.926 4.527 0.005 0.000 0.333 242 F C 0.507 176.026 175.800 -0.468 0.000 1.095 242 F CA -0.383 57.333 58.000 -0.474 0.000 1.038 242 F CB 1.289 39.931 39.000 -0.595 0.000 1.156 242 F HN 0.432 nan 8.300 nan 0.000 0.483 243 N N 1.418 119.917 118.700 -0.335 0.000 2.321 243 N HA 0.692 5.435 4.740 0.005 0.000 0.299 243 N C -0.911 174.346 175.510 -0.421 0.000 1.048 243 N CA -0.203 52.627 53.050 -0.365 0.000 0.836 243 N CB 2.066 40.366 38.487 -0.312 0.000 1.269 243 N HN 0.798 nan 8.380 nan 0.000 0.486 244 G N 0.091 108.365 108.800 -0.876 0.000 2.725 244 G HA2 0.467 4.431 3.960 0.005 0.000 0.288 244 G HA3 0.467 4.431 3.960 0.005 0.000 0.288 244 G C -1.541 172.938 174.900 -0.702 0.000 1.399 244 G CA -0.326 44.283 45.100 -0.817 0.000 0.859 244 G HN 0.474 nan 8.290 nan 0.000 0.479 245 T N -0.636 113.776 114.554 -0.236 0.000 2.908 245 T HA 0.526 4.879 4.350 0.005 0.000 0.290 245 T C 0.618 175.450 174.700 0.220 0.000 1.034 245 T CA -0.628 61.429 62.100 -0.071 0.000 1.010 245 T CB 1.272 70.058 68.868 -0.137 0.000 1.068 245 T HN 0.279 nan 8.240 nan 0.000 0.481 246 L N 2.513 123.860 121.223 0.208 0.000 2.640 246 L HA 0.405 4.749 4.340 0.005 0.000 0.230 246 L C 2.074 179.067 176.870 0.206 0.000 1.123 246 L CA -0.057 54.962 54.840 0.300 0.000 0.900 246 L CB 0.038 42.235 42.059 0.230 0.000 1.146 246 L HN 0.733 nan 8.230 nan 0.000 0.484 247 A N -0.451 122.418 122.820 0.081 0.000 2.348 247 A HA 0.147 4.470 4.320 0.005 0.000 0.224 247 A C 1.627 179.223 177.584 0.020 0.000 1.227 247 A CA 0.200 52.268 52.037 0.052 0.000 0.885 247 A CB 0.195 19.161 19.000 -0.056 0.000 0.933 247 A HN 0.213 nan 8.150 nan 0.000 0.506 248 K N -0.847 119.552 120.400 -0.001 0.000 4.259 248 K HA 0.516 4.839 4.320 0.005 0.000 0.182 248 K C 2.045 178.641 176.600 -0.007 0.000 1.151 248 K CA 0.339 56.587 56.287 -0.066 0.000 1.809 248 K CB -0.262 32.187 32.500 -0.085 0.000 2.506 248 K HN 0.078 nan 8.250 nan 0.000 0.516 249 A N 0.863 123.714 122.820 0.050 0.000 1.986 249 A HA -0.190 4.133 4.320 0.005 0.000 0.220 249 A C 1.967 179.507 177.584 -0.073 0.000 1.171 249 A CA 1.730 53.760 52.037 -0.012 0.000 0.640 249 A CB -0.954 17.959 19.000 -0.145 0.000 0.811 249 A HN 0.453 nan 8.150 nan 0.000 0.451 250 Y N -0.787 119.574 120.300 0.101 0.000 2.509 250 Y HA 0.213 4.766 4.550 0.005 0.000 0.293 250 Y C 2.149 178.095 175.900 0.077 0.000 1.133 250 Y CA 0.267 58.416 58.100 0.082 0.000 1.283 250 Y CB -0.726 37.784 38.460 0.082 0.000 1.001 250 Y HN 0.488 nan 8.280 nan 0.000 0.555 251 G N -0.875 108.040 108.800 0.192 0.000 2.168 251 G HA2 -0.279 3.684 3.960 0.005 0.000 0.263 251 G HA3 -0.279 3.684 3.960 0.005 0.000 0.263 251 G C 0.505 175.499 174.900 0.156 0.000 0.977 251 G CA 0.559 45.752 45.100 0.155 0.000 0.659 251 G HN 0.271 nan 8.290 nan 0.000 0.533 252 V N -1.528 118.493 119.914 0.177 0.000 6.445 252 V HA 0.932 5.055 4.120 0.005 0.000 0.170 252 V C 0.237 176.496 176.094 0.275 0.000 1.412 252 V CA 0.514 62.923 62.300 0.182 0.000 1.085 252 V CB 0.457 32.369 31.823 0.147 0.000 2.108 252 V HN 0.494 nan 8.190 nan 0.000 0.317 253 F N -0.862 119.129 119.950 0.068 0.000 2.693 253 F HA 0.702 5.232 4.527 0.005 0.000 0.309 253 F C 0.009 175.867 175.800 0.096 0.000 1.129 253 F CA 0.413 58.452 58.000 0.065 0.000 0.948 253 F CB 1.614 40.638 39.000 0.041 0.000 1.315 253 F HN 0.873 nan 8.300 nan 0.000 0.447 254 G N 1.053 109.554 108.800 -0.498 0.000 2.663 254 G HA2 0.462 4.425 3.960 0.005 0.000 0.686 254 G HA3 0.462 4.425 3.960 0.005 0.000 0.686 254 G C -0.871 173.990 174.900 -0.065 0.000 1.288 254 G CA -0.313 44.667 45.100 -0.200 0.000 0.836 254 G HN 1.667 nan 8.290 nan 0.000 0.584 255 G N -1.247 107.594 108.800 0.069 0.000 2.949 255 G HA2 1.149 5.112 3.960 0.005 0.000 0.285 255 G HA3 1.149 5.112 3.960 0.005 0.000 0.285 255 G C -0.920 174.173 174.900 0.321 0.000 1.395 255 G CA 0.280 45.432 45.100 0.086 0.000 0.901 255 G HN 2.247 nan 8.290 nan 0.000 0.519 256 Y N -1.809 118.611 120.300 0.200 0.000 2.689 256 Y HA 0.747 5.300 4.550 0.005 0.000 0.333 256 Y C -0.916 175.113 175.900 0.215 0.000 1.208 256 Y CA -1.806 56.475 58.100 0.302 0.000 1.055 256 Y CB 0.981 39.573 38.460 0.219 0.000 1.304 256 Y HN 0.830 nan 8.280 nan 0.000 0.455 257 I N 0.488 121.372 120.570 0.524 0.000 2.740 257 I HA 1.056 5.229 4.170 0.005 0.000 0.303 257 I C -1.064 175.309 176.117 0.427 0.000 1.044 257 I CA -1.280 60.229 61.300 0.349 0.000 1.064 257 I CB 2.309 40.442 38.000 0.221 0.000 1.249 257 I HN 0.989 nan 8.210 nan 0.000 0.433 258 A N 3.817 126.831 122.820 0.322 0.000 2.374 258 A HA 1.005 5.328 4.320 0.005 0.000 0.305 258 A C -0.481 177.222 177.584 0.199 0.000 1.053 258 A CA 0.078 52.267 52.037 0.253 0.000 0.726 258 A CB 1.399 20.560 19.000 0.268 0.000 1.229 258 A HN 1.583 nan 8.150 nan 0.000 0.431 259 A N 0.744 123.656 122.820 0.154 0.000 2.573 259 A HA 0.819 5.142 4.320 0.005 0.000 0.310 259 A C 0.112 177.757 177.584 0.101 0.000 1.142 259 A CA 0.179 52.289 52.037 0.121 0.000 0.620 259 A CB -0.371 18.686 19.000 0.094 0.000 1.382 259 A HN 2.296 nan 8.150 nan 0.000 0.545 260 S N 0.038 115.791 115.700 0.089 0.000 2.584 260 S HA 0.475 4.948 4.470 0.005 0.000 0.270 260 S C 1.352 175.988 174.600 0.060 0.000 1.346 260 S CA 0.371 58.615 58.200 0.075 0.000 1.018 260 S CB 1.107 64.351 63.200 0.074 0.000 0.899 260 S HN 2.220 nan 8.310 nan 0.000 0.542 261 A N 2.231 125.079 122.820 0.046 0.000 1.917 261 A HA -0.156 4.168 4.320 0.005 0.000 0.219 261 A C 2.364 179.964 177.584 0.028 0.000 1.182 261 A CA 1.774 53.828 52.037 0.030 0.000 0.633 261 A CB -0.874 18.139 19.000 0.022 0.000 0.819 261 A HN 0.940 nan 8.150 nan 0.000 0.448 262 R N -1.703 118.821 120.500 0.039 0.000 2.082 262 R HA -0.197 4.146 4.340 0.005 0.000 0.234 262 R C 2.264 178.592 176.300 0.047 0.000 1.136 262 R CA 2.083 58.209 56.100 0.043 0.000 0.935 262 R CB -0.355 29.981 30.300 0.059 0.000 0.842 262 R HN 0.534 nan 8.270 nan 0.000 0.430 263 M N 0.119 119.759 119.600 0.067 0.000 2.080 263 M HA -0.161 4.322 4.480 0.005 0.000 0.260 263 M C 1.952 178.284 176.300 0.054 0.000 1.068 263 M CA 1.653 57.001 55.300 0.080 0.000 1.109 263 M CB -0.195 32.471 32.600 0.111 0.000 1.342 263 M HN 0.028 nan 8.290 nan 0.000 0.405 264 V N 0.329 120.266 119.914 0.040 0.000 2.343 264 V HA -0.273 3.850 4.120 0.005 0.000 0.247 264 V C 2.152 178.208 176.094 -0.062 0.000 1.051 264 V CA 2.280 64.580 62.300 0.000 0.000 1.036 264 V CB -1.053 30.772 31.823 0.003 0.000 0.654 264 V HN 0.517 nan 8.190 nan 0.000 0.451 265 D N -0.013 120.363 120.400 -0.041 0.000 2.117 265 D HA -0.100 4.544 4.640 0.005 0.000 0.198 265 D C 2.150 178.427 176.300 -0.040 0.000 0.982 265 D CA 1.470 55.434 54.000 -0.061 0.000 0.828 265 D CB -0.125 40.657 40.800 -0.030 0.000 0.967 265 D HN 0.358 nan 8.370 nan 0.000 0.464 266 A N -0.010 122.822 122.820 0.020 0.000 1.858 266 A HA -0.135 4.188 4.320 0.005 0.000 0.216 266 A C 2.571 180.237 177.584 0.137 0.000 1.190 266 A CA 1.803 53.908 52.037 0.114 0.000 0.617 266 A CB -0.940 18.092 19.000 0.053 0.000 0.827 266 A HN 0.185 nan 8.150 nan 0.000 0.443 267 V N 1.269 121.211 119.914 0.047 0.000 2.295 267 V HA -0.318 3.805 4.120 0.005 0.000 0.246 267 V C 2.705 178.759 176.094 -0.068 0.000 1.049 267 V CA 2.537 64.869 62.300 0.052 0.000 1.024 267 V CB -1.057 30.822 31.823 0.093 0.000 0.648 267 V HN 0.859 nan 8.190 nan 0.000 0.447 268 R N 0.584 120.905 120.500 -0.298 0.000 2.193 268 R HA -0.086 4.257 4.340 0.005 0.000 0.229 268 R C 1.913 178.032 176.300 -0.303 0.000 1.110 268 R CA 1.969 57.664 56.100 -0.675 0.000 0.988 268 R CB -0.814 28.876 30.300 -1.016 0.000 0.871 268 R HN 0.399 nan 8.270 nan 0.000 0.458 269 S N -1.018 114.574 115.700 -0.179 0.000 2.486 269 S HA 0.140 4.613 4.470 0.005 0.000 0.220 269 S C 0.591 175.001 174.600 -0.316 0.000 1.011 269 S CA 0.250 58.303 58.200 -0.243 0.000 0.921 269 S CB -0.040 62.977 63.200 -0.305 0.000 0.785 269 S HN 0.396 nan 8.310 nan 0.000 0.517 270 Y N 0.845 121.132 120.300 -0.021 0.000 2.483 270 Y HA 0.501 5.054 4.550 0.004 0.000 0.258 270 Y C 1.059 177.006 175.900 0.079 0.000 1.083 270 Y CA -0.486 57.627 58.100 0.021 0.000 1.283 270 Y CB 0.111 38.568 38.460 -0.004 0.000 1.178 270 Y HN 0.105 nan 8.280 nan 0.000 0.515 271 A N 1.756 124.716 122.820 0.233 0.000 2.350 271 A HA 0.268 4.591 4.320 0.005 0.000 0.293 271 A C -1.808 175.961 177.584 0.308 0.000 1.231 271 A CA -1.215 50.985 52.037 0.272 0.000 0.883 271 A CB 0.040 19.229 19.000 0.315 0.000 1.133 271 A HN 0.111 nan 8.150 nan 0.000 0.533 272 P HA -0.157 nan 4.420 nan 0.000 0.216 272 P C 1.753 179.328 177.300 0.459 0.000 1.150 272 P CA 1.892 65.294 63.100 0.504 0.000 0.837 272 P CB 0.203 32.137 31.700 0.390 0.000 0.786 273 G N -1.486 107.534 108.800 0.366 0.000 2.448 273 G HA2 -0.269 3.694 3.960 0.005 0.000 0.219 273 G HA3 -0.269 3.694 3.960 0.005 0.000 0.219 273 G C 1.298 176.432 174.900 0.390 0.000 1.127 273 G CA 0.343 45.657 45.100 0.356 0.000 0.766 273 G HN 0.255 nan 8.290 nan 0.000 0.552 274 F N 0.844 120.932 119.950 0.230 0.000 2.220 274 F HA 0.272 4.802 4.527 0.005 0.000 0.290 274 F C 2.386 178.138 175.800 -0.081 0.000 1.080 274 F CA 0.279 58.285 58.000 0.011 0.000 1.318 274 F CB -0.080 38.812 39.000 -0.180 0.000 1.063 274 F HN 0.059 nan 8.300 nan 0.000 0.498 275 I N -0.242 120.357 120.570 0.049 0.000 2.127 275 I HA -0.294 3.879 4.170 0.005 0.000 0.241 275 I C 1.208 177.035 176.117 -0.483 0.000 1.075 275 I CA 1.528 62.634 61.300 -0.324 0.000 1.334 275 I CB -0.617 37.029 38.000 -0.589 0.000 1.040 275 I HN -0.003 nan 8.210 nan 0.000 0.405 276 F N 0.594 120.536 119.950 -0.013 0.000 2.757 276 F HA 0.246 4.775 4.527 0.005 0.000 0.292 276 F C 0.717 176.496 175.800 -0.034 0.000 1.204 276 F CA 0.089 58.078 58.000 -0.018 0.000 1.417 276 F CB -0.154 38.857 39.000 0.018 0.000 1.001 276 F HN -0.157 nan 8.300 nan 0.000 0.508 277 S N -0.695 115.012 115.700 0.012 0.000 2.541 277 S HA 0.415 4.888 4.470 0.005 0.000 0.280 277 S C -0.072 174.483 174.600 -0.076 0.000 1.112 277 S CA -0.586 57.618 58.200 0.007 0.000 0.925 277 S CB 1.026 64.242 63.200 0.027 0.000 1.067 277 S HN 0.025 nan 8.310 nan 0.000 0.479 278 T N 3.379 117.914 114.554 -0.032 0.000 2.946 278 T HA 0.182 4.535 4.350 0.005 0.000 0.311 278 T C 0.641 175.302 174.700 -0.064 0.000 1.063 278 T CA 0.112 62.182 62.100 -0.049 0.000 1.139 278 T CB 0.232 69.095 68.868 -0.008 0.000 0.994 278 T HN 0.755 nan 8.240 nan 0.000 0.547 279 S N 3.142 118.780 115.700 -0.103 0.000 2.593 279 S HA 0.323 4.796 4.470 0.005 0.000 0.269 279 S C 0.173 174.843 174.600 0.116 0.000 1.334 279 S CA -1.071 57.082 58.200 -0.078 0.000 1.015 279 S CB 0.290 63.326 63.200 -0.273 0.000 0.912 279 S HN 0.468 nan 8.310 nan 0.000 0.541 280 L N 2.452 123.815 121.223 0.233 0.000 2.543 280 L HA 0.251 4.594 4.340 0.005 0.000 0.285 280 L C -2.128 174.861 176.870 0.198 0.000 1.236 280 L CA -1.102 53.878 54.840 0.233 0.000 0.871 280 L CB -0.638 41.563 42.059 0.237 0.000 1.121 280 L HN 0.563 nan 8.230 nan 0.000 0.501 281 P HA 0.046 nan 4.420 nan 0.000 0.265 281 P C -2.085 175.155 177.300 -0.100 0.000 1.193 281 P CA -0.866 62.232 63.100 -0.003 0.000 0.765 281 P CB 0.107 31.782 31.700 -0.041 0.000 0.823 282 P HA -0.266 nan 4.420 nan 0.000 0.216 282 P C 1.285 178.332 177.300 -0.422 0.000 1.150 282 P CA 2.059 64.926 63.100 -0.389 0.000 0.843 282 P CB -0.319 31.071 31.700 -0.518 0.000 0.787 283 A N -0.386 122.246 122.820 -0.314 0.000 1.908 283 A HA -0.209 4.114 4.320 0.005 0.000 0.218 283 A C 2.122 179.630 177.584 -0.127 0.000 1.181 283 A CA 1.618 53.523 52.037 -0.220 0.000 0.627 283 A CB -1.529 17.369 19.000 -0.171 0.000 0.818 283 A HN 0.050 nan 8.150 nan 0.000 0.445 284 I N -0.014 120.502 120.570 -0.090 0.000 2.163 284 I HA -0.262 3.911 4.170 0.005 0.000 0.243 284 I C 2.946 179.056 176.117 -0.011 0.000 1.085 284 I CA 1.545 62.837 61.300 -0.012 0.000 1.347 284 I CB -1.723 36.314 38.000 0.062 0.000 1.044 284 I HN 0.371 nan 8.210 nan 0.000 0.408 285 A N 0.889 123.668 122.820 -0.069 0.000 1.902 285 A HA -0.107 4.216 4.320 0.005 0.000 0.217 285 A C 2.596 180.181 177.584 0.001 0.000 1.181 285 A CA 2.015 54.012 52.037 -0.066 0.000 0.623 285 A CB -0.777 18.093 19.000 -0.216 0.000 0.818 285 A HN 0.424 nan 8.150 nan 0.000 0.443 286 A N -0.431 122.406 122.820 0.027 0.000 1.877 286 A HA 0.093 4.417 4.320 0.005 0.000 0.216 286 A C 2.441 180.046 177.584 0.034 0.000 1.186 286 A CA 2.058 54.160 52.037 0.109 0.000 0.620 286 A CB -1.449 17.609 19.000 0.097 0.000 0.822 286 A HN 0.730 nan 8.150 nan 0.000 0.443 287 G N -0.696 108.106 108.800 0.002 0.000 2.421 287 G HA2 0.026 3.989 3.960 0.005 0.000 0.216 287 G HA3 0.026 3.989 3.960 0.005 0.000 0.216 287 G C 1.777 176.678 174.900 0.002 0.000 1.171 287 G CA 1.519 46.619 45.100 0.000 0.000 0.775 287 G HN 0.819 nan 8.290 nan 0.000 0.543 288 A N -0.034 122.790 122.820 0.007 0.000 1.908 288 A HA -0.120 4.203 4.320 0.005 0.000 0.218 288 A C 2.293 179.815 177.584 -0.103 0.000 1.181 288 A CA 2.066 54.093 52.037 -0.017 0.000 0.627 288 A CB -0.538 18.469 19.000 0.012 0.000 0.818 288 A HN 0.388 nan 8.150 nan 0.000 0.445 289 Q N -0.461 119.292 119.800 -0.078 0.000 2.096 289 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 289 Q C 2.295 178.240 176.000 -0.092 0.000 0.982 289 Q CA 1.809 57.551 55.803 -0.102 0.000 0.850 289 Q CB -0.351 28.351 28.738 -0.059 0.000 0.901 289 Q HN 0.606 nan 8.270 nan 0.000 0.422 290 A N -0.081 122.711 122.820 -0.048 0.000 1.933 290 A HA -0.152 4.171 4.320 0.005 0.000 0.218 290 A C 2.280 179.845 177.584 -0.031 0.000 1.175 290 A CA 1.780 53.799 52.037 -0.029 0.000 0.628 290 A CB -0.736 18.253 19.000 -0.018 0.000 0.814 290 A HN 0.424 nan 8.150 nan 0.000 0.444 291 S N -0.285 115.386 115.700 -0.047 0.000 2.348 291 S HA -0.150 4.323 4.470 0.005 0.000 0.221 291 S C 1.900 176.507 174.600 0.011 0.000 1.033 291 S CA 1.589 59.794 58.200 0.008 0.000 1.010 291 S CB -0.524 62.723 63.200 0.078 0.000 0.891 291 S HN 0.490 nan 8.310 nan 0.000 0.442 292 I N 1.706 122.106 120.570 -0.284 0.000 2.127 292 I HA -0.214 3.959 4.170 0.005 0.000 0.241 292 I C 2.790 178.828 176.117 -0.131 0.000 1.075 292 I CA 1.268 62.314 61.300 -0.424 0.000 1.334 292 I CB -0.635 37.001 38.000 -0.606 0.000 1.040 292 I HN 0.357 nan 8.210 nan 0.000 0.405 293 A N 0.645 123.404 122.820 -0.103 0.000 1.892 293 A HA -0.288 4.035 4.320 0.005 0.000 0.218 293 A C 2.285 179.867 177.584 -0.003 0.000 1.188 293 A CA 1.883 53.888 52.037 -0.053 0.000 0.631 293 A CB -1.121 17.858 19.000 -0.036 0.000 0.822 293 A HN 0.469 nan 8.150 nan 0.000 0.447 294 F N 0.369 120.259 119.950 -0.099 0.000 2.102 294 F HA -0.097 4.433 4.527 0.005 0.000 0.298 294 F C 1.901 177.669 175.800 -0.054 0.000 1.105 294 F CA 1.716 59.658 58.000 -0.098 0.000 1.239 294 F CB -0.252 38.630 39.000 -0.196 0.000 0.991 294 F HN 0.124 nan 8.300 nan 0.000 0.474 295 L N 0.267 121.567 121.223 0.129 0.000 2.353 295 L HA -0.201 4.142 4.340 0.005 0.000 0.220 295 L C 2.231 179.076 176.870 -0.042 0.000 1.133 295 L CA 0.938 55.824 54.840 0.076 0.000 0.798 295 L CB -0.608 41.613 42.059 0.270 0.000 0.922 295 L HN 0.116 nan 8.230 nan 0.000 0.445 296 K N -0.217 120.139 120.400 -0.073 0.000 2.283 296 K HA -0.052 4.271 4.320 0.005 0.000 0.202 296 K C 1.202 177.718 176.600 -0.140 0.000 1.048 296 K CA 0.941 57.172 56.287 -0.094 0.000 0.948 296 K CB -0.242 32.202 32.500 -0.093 0.000 0.742 296 K HN 0.449 nan 8.250 nan 0.000 0.458 297 T N -2.835 111.578 114.554 -0.234 0.000 2.847 297 T HA 0.376 4.729 4.350 0.005 0.000 0.279 297 T C 1.410 175.969 174.700 -0.235 0.000 0.984 297 T CA -0.125 61.824 62.100 -0.252 0.000 0.988 297 T CB 1.658 70.315 68.868 -0.351 0.000 1.040 297 T HN 0.035 nan 8.240 nan 0.000 0.528 298 A N 0.477 123.190 122.820 -0.178 0.000 1.986 298 A HA -0.100 4.223 4.320 0.005 0.000 0.220 298 A C 2.300 179.794 177.584 -0.151 0.000 1.171 298 A CA 1.456 53.415 52.037 -0.130 0.000 0.640 298 A CB -0.890 18.056 19.000 -0.091 0.000 0.811 298 A HN 0.899 nan 8.150 nan 0.000 0.451 299 E N -0.588 119.466 120.200 -0.242 0.000 2.150 299 E HA -0.110 4.243 4.350 0.005 0.000 0.193 299 E C 2.174 178.636 176.600 -0.229 0.000 0.985 299 E CA 1.008 57.274 56.400 -0.223 0.000 0.814 299 E CB -0.574 28.958 29.700 -0.280 0.000 0.752 299 E HN 0.610 nan 8.360 nan 0.000 0.466 300 G N 1.147 109.703 108.800 -0.406 0.000 2.402 300 G HA2 -0.305 3.658 3.960 0.005 0.000 0.216 300 G HA3 -0.305 3.658 3.960 0.005 0.000 0.216 300 G C 1.612 176.475 174.900 -0.062 0.000 1.162 300 G CA 0.636 45.635 45.100 -0.169 0.000 0.777 300 G HN 0.174 nan 8.290 nan 0.000 0.539 301 Q N 0.795 120.540 119.800 -0.091 0.000 2.112 301 Q HA -0.081 4.263 4.340 0.005 0.000 0.206 301 Q C 2.452 178.428 176.000 -0.040 0.000 0.987 301 Q CA 1.582 57.348 55.803 -0.061 0.000 0.858 301 Q CB -0.302 28.399 28.738 -0.061 0.000 0.905 301 Q HN 0.491 nan 8.270 nan 0.000 0.420 302 K N -0.487 119.898 120.400 -0.024 0.000 2.063 302 K HA -0.144 4.179 4.320 0.005 0.000 0.208 302 K C 2.123 178.728 176.600 0.008 0.000 1.048 302 K CA 1.474 57.761 56.287 -0.000 0.000 0.928 302 K CB -0.258 32.259 32.500 0.028 0.000 0.713 302 K HN 0.249 nan 8.250 nan 0.000 0.442 303 L N 0.404 121.652 121.223 0.042 0.000 2.056 303 L HA -0.166 4.177 4.340 0.005 0.000 0.207 303 L C 2.507 179.364 176.870 -0.021 0.000 1.078 303 L CA 1.236 56.105 54.840 0.049 0.000 0.749 303 L CB -0.338 41.796 42.059 0.125 0.000 0.901 303 L HN 0.119 nan 8.230 nan 0.000 0.433 304 R N -0.049 120.420 120.500 -0.053 0.000 2.081 304 R HA -0.153 4.190 4.340 0.005 0.000 0.235 304 R C 1.946 178.179 176.300 -0.111 0.000 1.131 304 R CA 1.552 57.580 56.100 -0.119 0.000 0.960 304 R CB -0.469 29.747 30.300 -0.139 0.000 0.856 304 R HN 0.360 nan 8.270 nan 0.000 0.436 305 D N 0.731 121.084 120.400 -0.079 0.000 2.104 305 D HA -0.157 4.486 4.640 0.005 0.000 0.194 305 D C 1.847 178.074 176.300 -0.122 0.000 0.994 305 D CA 1.647 55.602 54.000 -0.075 0.000 0.830 305 D CB -0.363 40.407 40.800 -0.050 0.000 0.959 305 D HN 0.246 nan 8.370 nan 0.000 0.452 306 A N 0.838 123.568 122.820 -0.150 0.000 1.877 306 A HA -0.260 4.063 4.320 0.005 0.000 0.216 306 A C 2.159 179.462 177.584 -0.468 0.000 1.186 306 A CA 2.004 53.844 52.037 -0.328 0.000 0.620 306 A CB -0.783 18.105 19.000 -0.187 0.000 0.822 306 A HN 0.279 nan 8.150 nan 0.000 0.443 307 Q N -1.175 118.510 119.800 -0.192 0.000 2.020 307 Q HA -0.257 4.086 4.340 0.005 0.000 0.202 307 Q C 2.208 178.184 176.000 -0.040 0.000 0.982 307 Q CA 1.737 57.499 55.803 -0.068 0.000 0.838 307 Q CB -0.232 28.474 28.738 -0.054 0.000 0.899 307 Q HN 0.611 nan 8.270 nan 0.000 0.423 308 Q N 0.286 120.047 119.800 -0.065 0.000 2.112 308 Q HA -0.215 4.128 4.340 0.005 0.000 0.206 308 Q C 2.145 178.159 176.000 0.023 0.000 0.987 308 Q CA 2.220 58.025 55.803 0.003 0.000 0.858 308 Q CB -0.449 28.288 28.738 -0.003 0.000 0.905 308 Q HN 0.660 nan 8.270 nan 0.000 0.420 309 M N -2.441 117.131 119.600 -0.046 0.000 2.236 309 M HA -0.038 4.445 4.480 0.005 0.000 0.266 309 M C 1.638 177.999 176.300 0.102 0.000 1.070 309 M CA 1.605 56.904 55.300 -0.000 0.000 1.137 309 M CB -0.603 31.984 32.600 -0.021 0.000 1.378 309 M HN 0.121 nan 8.290 nan 0.000 0.426 310 H N 0.753 119.878 119.070 0.091 0.000 2.353 310 H HA 0.047 4.607 4.556 0.005 0.000 0.300 310 H C 2.367 177.767 175.328 0.120 0.000 1.090 310 H CA 0.998 57.117 56.048 0.119 0.000 1.327 310 H CB -0.083 29.773 29.762 0.156 0.000 1.383 310 H HN 0.615 nan 8.280 nan 0.000 0.508 311 A N 1.312 124.273 122.820 0.236 0.000 1.877 311 A HA -0.210 4.113 4.320 0.005 0.000 0.216 311 A C 2.145 179.802 177.584 0.122 0.000 1.186 311 A CA 1.680 53.824 52.037 0.178 0.000 0.620 311 A CB -0.288 18.821 19.000 0.182 0.000 0.822 311 A HN 0.165 nan 8.150 nan 0.000 0.443 312 K N -0.434 120.032 120.400 0.110 0.000 2.032 312 K HA -0.078 4.245 4.320 0.005 0.000 0.209 312 K C 1.824 178.460 176.600 0.061 0.000 1.048 312 K CA 1.539 57.873 56.287 0.078 0.000 0.927 312 K CB -0.593 31.948 32.500 0.069 0.000 0.712 312 K HN 0.271 nan 8.250 nan 0.000 0.441 313 V N 0.762 120.726 119.914 0.084 0.000 2.307 313 V HA -0.207 3.916 4.120 0.005 0.000 0.245 313 V C 2.117 178.223 176.094 0.020 0.000 1.045 313 V CA 1.491 63.828 62.300 0.061 0.000 1.024 313 V CB -0.512 31.368 31.823 0.095 0.000 0.651 313 V HN 0.263 nan 8.190 nan 0.000 0.449 314 L N 0.585 121.826 121.223 0.029 0.000 2.013 314 L HA -0.226 4.117 4.340 0.005 0.000 0.212 314 L C 2.388 179.197 176.870 -0.100 0.000 1.073 314 L CA 2.047 56.851 54.840 -0.060 0.000 0.753 314 L CB -0.869 41.154 42.059 -0.060 0.000 0.890 314 L HN 0.261 nan 8.230 nan 0.000 0.432 315 K N -1.217 119.153 120.400 -0.050 0.000 2.097 315 K HA -0.151 4.172 4.320 0.005 0.000 0.206 315 K C 2.057 178.616 176.600 -0.068 0.000 1.049 315 K CA 1.830 58.080 56.287 -0.063 0.000 0.933 315 K CB -0.278 32.209 32.500 -0.021 0.000 0.717 315 K HN 0.391 nan 8.250 nan 0.000 0.442 316 M N 0.522 120.096 119.600 -0.043 0.000 2.117 316 M HA -0.149 4.334 4.480 0.005 0.000 0.262 316 M C 2.072 178.333 176.300 -0.066 0.000 1.065 316 M CA 1.504 56.779 55.300 -0.043 0.000 1.114 316 M CB -0.194 32.394 32.600 -0.020 0.000 1.361 316 M HN 0.044 nan 8.290 nan 0.000 0.408 317 R N 0.386 120.839 120.500 -0.079 0.000 2.115 317 R HA 0.025 4.368 4.340 0.005 0.000 0.226 317 R C 2.109 178.323 176.300 -0.144 0.000 1.100 317 R CA 1.081 57.122 56.100 -0.099 0.000 0.980 317 R CB -0.797 29.444 30.300 -0.097 0.000 0.875 317 R HN 0.448 nan 8.270 nan 0.000 0.445 318 L N 0.913 122.028 121.223 -0.180 0.000 2.056 318 L HA -0.132 4.211 4.340 0.005 0.000 0.207 318 L C 2.366 179.118 176.870 -0.197 0.000 1.078 318 L CA 1.431 56.132 54.840 -0.232 0.000 0.749 318 L CB -0.363 41.533 42.059 -0.272 0.000 0.901 318 L HN 0.172 nan 8.230 nan 0.000 0.433 319 K N 0.289 120.602 120.400 -0.145 0.000 2.057 319 K HA -0.123 4.201 4.320 0.005 0.000 0.207 319 K C 1.993 178.528 176.600 -0.109 0.000 1.049 319 K CA 1.306 57.522 56.287 -0.119 0.000 0.931 319 K CB -0.248 32.201 32.500 -0.085 0.000 0.714 319 K HN 0.235 nan 8.250 nan 0.000 0.440 320 A N 1.134 123.895 122.820 -0.098 0.000 2.272 320 A HA -0.077 4.246 4.320 0.005 0.000 0.213 320 A C 1.493 179.020 177.584 -0.094 0.000 1.183 320 A CA 1.012 53.000 52.037 -0.082 0.000 0.719 320 A CB -0.505 18.456 19.000 -0.066 0.000 0.771 320 A HN 0.220 nan 8.150 nan 0.000 0.484 321 L N -1.894 119.248 121.223 -0.135 0.000 3.014 321 L HA 0.349 4.692 4.340 0.005 0.000 0.263 321 L C 1.205 177.967 176.870 -0.180 0.000 1.207 321 L CA 0.154 54.902 54.840 -0.153 0.000 1.017 321 L CB -0.338 41.605 42.059 -0.194 0.000 1.360 321 L HN 0.385 nan 8.230 nan 0.000 0.560 322 G N 1.089 109.800 108.800 -0.149 0.000 2.295 322 G HA2 -0.254 3.709 3.960 0.005 0.000 0.287 322 G HA3 -0.254 3.709 3.960 0.005 0.000 0.287 322 G C 0.255 175.034 174.900 -0.202 0.000 1.055 322 G CA -0.007 45.011 45.100 -0.137 0.000 0.922 322 G HN 0.138 nan 8.290 nan 0.000 0.503 323 M N 0.248 119.694 119.600 -0.257 0.000 2.243 323 M HA 0.231 4.714 4.480 0.005 0.000 0.341 323 M C -1.402 174.773 176.300 -0.208 0.000 1.130 323 M CA -2.452 52.642 55.300 -0.343 0.000 1.162 323 M CB 0.135 32.514 32.600 -0.368 0.000 1.497 323 M HN 0.030 nan 8.290 nan 0.000 0.456 324 P HA 0.149 nan 4.420 nan 0.000 0.232 324 P C -0.482 176.786 177.300 -0.054 0.000 1.738 324 P CA 0.096 63.163 63.100 -0.056 0.000 0.948 324 P CB -0.483 31.239 31.700 0.038 0.000 1.943 325 I N 2.338 122.857 120.570 -0.085 0.000 2.330 325 I HA 0.329 4.502 4.170 0.005 0.000 0.289 325 I C -0.466 175.607 176.117 -0.073 0.000 1.001 325 I CA -1.390 59.866 61.300 -0.073 0.000 1.193 325 I CB 1.005 38.942 38.000 -0.105 0.000 1.345 325 I HN -0.059 nan 8.210 nan 0.000 0.461 326 I N 7.012 127.540 120.570 -0.069 0.000 2.385 326 I HA 0.282 4.456 4.170 0.005 0.000 0.294 326 I C -0.360 175.641 176.117 -0.193 0.000 0.988 326 I CA -0.371 60.847 61.300 -0.136 0.000 1.265 326 I CB 1.392 39.317 38.000 -0.124 0.000 1.388 326 I HN 0.444 nan 8.210 nan 0.000 0.480 327 D N 3.997 124.231 120.400 -0.276 0.000 2.471 327 D HA 0.298 4.941 4.640 0.005 0.000 0.245 327 D C -0.114 176.051 176.300 -0.225 0.000 1.116 327 D CA -0.386 53.500 54.000 -0.189 0.000 0.853 327 D CB 0.687 41.438 40.800 -0.081 0.000 1.123 327 D HN 0.495 nan 8.370 nan 0.000 0.540 328 H N 1.843 120.960 119.070 0.077 0.000 2.542 328 H HA 0.352 4.911 4.556 0.005 0.000 0.283 328 H C 1.358 176.836 175.328 0.249 0.000 1.059 328 H CA 0.262 56.390 56.048 0.134 0.000 1.162 328 H CB 1.016 30.843 29.762 0.109 0.000 1.539 328 H HN 0.611 nan 8.280 nan 0.000 0.543 329 G N 1.162 110.129 108.800 0.279 0.000 2.137 329 G HA2 -0.318 3.645 3.960 0.005 0.000 0.237 329 G HA3 -0.318 3.645 3.960 0.005 0.000 0.237 329 G C 0.453 175.642 174.900 0.483 0.000 1.002 329 G CA 0.462 45.756 45.100 0.324 0.000 0.702 329 G HN 0.582 nan 8.290 nan 0.000 0.515 330 S N -1.208 114.700 115.700 0.347 0.000 2.776 330 S HA 0.677 5.150 4.470 0.005 0.000 0.306 330 S C 1.371 176.107 174.600 0.226 0.000 1.114 330 S CA 0.230 58.624 58.200 0.324 0.000 0.973 330 S CB 0.936 64.045 63.200 -0.153 0.000 1.250 330 S HN 0.853 nan 8.310 nan 0.000 0.549 331 H N -0.345 118.832 119.070 0.179 0.000 2.555 331 H HA 0.347 4.906 4.556 0.005 0.000 0.269 331 H C 0.253 175.618 175.328 0.061 0.000 0.988 331 H CA -0.050 56.044 56.048 0.078 0.000 1.178 331 H CB -0.504 29.232 29.762 -0.043 0.000 1.373 331 H HN 0.427 nan 8.280 nan 0.000 0.588 332 I N 2.196 122.532 120.570 -0.389 0.000 2.395 332 I HA 0.063 4.236 4.170 0.005 0.000 0.289 332 I C -0.313 175.786 176.117 -0.030 0.000 1.023 332 I CA -0.577 60.591 61.300 -0.221 0.000 1.350 332 I CB 1.913 39.718 38.000 -0.326 0.000 1.409 332 I HN -0.125 nan 8.210 nan 0.000 0.507 333 V N 8.612 128.567 119.914 0.069 0.000 2.266 333 V HA 0.287 4.410 4.120 0.005 0.000 0.271 333 V C -2.334 173.851 176.094 0.153 0.000 1.032 333 V CA -1.537 60.827 62.300 0.107 0.000 0.806 333 V CB 0.723 32.623 31.823 0.129 0.000 1.052 333 V HN 0.561 nan 8.190 nan 0.000 0.449 334 P HA 0.366 nan 4.420 nan 0.000 0.292 334 P C -0.685 176.662 177.300 0.079 0.000 1.287 334 P CA -0.386 62.755 63.100 0.069 0.000 0.800 334 P CB 1.851 33.571 31.700 0.033 0.000 0.945 335 V N 4.814 124.794 119.914 0.109 0.000 2.313 335 V HA 0.163 4.286 4.120 0.005 0.000 0.278 335 V C 0.370 176.514 176.094 0.084 0.000 1.017 335 V CA -0.796 61.561 62.300 0.095 0.000 0.823 335 V CB 1.679 33.603 31.823 0.168 0.000 1.010 335 V HN 0.265 nan 8.190 nan 0.000 0.443 336 V N 6.564 126.519 119.914 0.069 0.000 2.455 336 V HA 0.205 4.329 4.120 0.005 0.000 0.273 336 V C 1.043 177.205 176.094 0.114 0.000 1.045 336 V CA 0.033 62.377 62.300 0.074 0.000 0.976 336 V CB 1.162 33.019 31.823 0.056 0.000 0.993 336 V HN 0.673 nan 8.190 nan 0.000 0.475 337 I N 3.332 123.970 120.570 0.114 0.000 2.731 337 I HA 0.218 4.391 4.170 0.005 0.000 0.260 337 I C 2.027 178.224 176.117 0.133 0.000 1.138 337 I CA 1.427 62.816 61.300 0.148 0.000 1.461 337 I CB -1.137 36.924 38.000 0.102 0.000 1.128 337 I HN 0.895 nan 8.210 nan 0.000 0.438 338 G N 1.818 110.675 108.800 0.095 0.000 2.179 338 G HA2 -0.281 3.682 3.960 0.005 0.000 0.260 338 G HA3 -0.281 3.682 3.960 0.005 0.000 0.260 338 G C 0.011 174.956 174.900 0.074 0.000 0.977 338 G CA 0.578 45.725 45.100 0.078 0.000 0.641 338 G HN 0.529 nan 8.290 nan 0.000 0.533 339 D N -1.152 119.302 120.400 0.090 0.000 2.970 339 D HA 0.558 5.201 4.640 0.005 0.000 0.230 339 D C -0.905 175.448 176.300 0.088 0.000 1.276 339 D CA -1.273 52.777 54.000 0.083 0.000 0.910 339 D CB 1.825 42.675 40.800 0.084 0.000 1.590 339 D HN -0.080 nan 8.370 nan 0.000 0.551 340 P HA -0.147 nan 4.420 nan 0.000 0.218 340 P C 1.201 178.548 177.300 0.077 0.000 1.148 340 P CA 0.649 63.793 63.100 0.074 0.000 0.822 340 P CB 0.363 32.108 31.700 0.075 0.000 0.784 341 V N -0.473 119.493 119.914 0.086 0.000 2.446 341 V HA -0.158 3.965 4.120 0.005 0.000 0.244 341 V C 2.750 178.912 176.094 0.112 0.000 1.039 341 V CA 1.384 63.738 62.300 0.090 0.000 1.045 341 V CB -1.596 30.274 31.823 0.079 0.000 0.681 341 V HN 0.208 nan 8.190 nan 0.000 0.459 342 H N 0.689 119.762 119.070 0.004 0.000 2.387 342 H HA -0.158 4.401 4.556 0.005 0.000 0.299 342 H C 2.334 177.655 175.328 -0.012 0.000 1.090 342 H CA 1.858 57.894 56.048 -0.019 0.000 1.332 342 H CB 0.227 29.969 29.762 -0.034 0.000 1.386 342 H HN 0.446 nan 8.280 nan 0.000 0.516 343 T N 0.630 115.185 114.554 0.001 0.000 2.720 343 T HA -0.177 4.176 4.350 0.005 0.000 0.268 343 T C 1.961 176.636 174.700 -0.042 0.000 1.037 343 T CA 1.627 63.699 62.100 -0.046 0.000 1.144 343 T CB -0.129 68.744 68.868 0.010 0.000 0.864 343 T HN 0.345 nan 8.240 nan 0.000 0.444 344 K N 1.097 121.500 120.400 0.005 0.000 2.097 344 K HA 0.016 4.339 4.320 0.005 0.000 0.205 344 K C 2.547 179.150 176.600 0.005 0.000 1.050 344 K CA 1.066 57.365 56.287 0.020 0.000 0.938 344 K CB -0.336 32.198 32.500 0.056 0.000 0.718 344 K HN 0.285 nan 8.250 nan 0.000 0.442 345 A N 0.661 123.477 122.820 -0.006 0.000 1.883 345 A HA -0.130 4.193 4.320 0.005 0.000 0.217 345 A C 2.229 179.781 177.584 -0.053 0.000 1.186 345 A CA 1.799 53.833 52.037 -0.005 0.000 0.624 345 A CB -0.751 18.269 19.000 0.033 0.000 0.822 345 A HN 0.170 nan 8.150 nan 0.000 0.444 346 V N -0.466 119.355 119.914 -0.155 0.000 2.343 346 V HA -0.213 3.910 4.120 0.005 0.000 0.247 346 V C 2.793 178.862 176.094 -0.041 0.000 1.051 346 V CA 2.291 64.494 62.300 -0.161 0.000 1.036 346 V CB -0.818 30.837 31.823 -0.280 0.000 0.654 346 V HN 0.656 nan 8.190 nan 0.000 0.451 347 S N -0.269 115.412 115.700 -0.032 0.000 2.368 347 S HA -0.239 4.235 4.470 0.005 0.000 0.225 347 S C 1.769 176.383 174.600 0.024 0.000 1.030 347 S CA 1.877 60.078 58.200 0.002 0.000 0.999 347 S CB -0.445 62.754 63.200 -0.003 0.000 0.844 347 S HN 0.655 nan 8.310 nan 0.000 0.459 348 D N 0.941 121.353 120.400 0.020 0.000 2.117 348 D HA -0.081 4.562 4.640 0.005 0.000 0.197 348 D C 1.926 178.256 176.300 0.050 0.000 0.987 348 D CA 1.300 55.316 54.000 0.027 0.000 0.829 348 D CB -0.337 40.491 40.800 0.047 0.000 0.961 348 D HN 0.464 nan 8.370 nan 0.000 0.460 349 M N -0.223 119.419 119.600 0.070 0.000 2.254 349 M HA -0.019 4.464 4.480 0.005 0.000 0.265 349 M C 2.197 178.632 176.300 0.225 0.000 1.066 349 M CA 0.651 56.025 55.300 0.123 0.000 1.123 349 M CB -0.015 32.656 32.600 0.120 0.000 1.388 349 M HN -0.037 nan 8.290 nan 0.000 0.425 350 L N -0.266 121.079 121.223 0.202 0.000 2.046 350 L HA -0.230 4.113 4.340 0.005 0.000 0.208 350 L C 2.439 179.443 176.870 0.225 0.000 1.077 350 L CA 1.137 56.136 54.840 0.265 0.000 0.747 350 L CB -0.629 41.526 42.059 0.159 0.000 0.896 350 L HN 0.364 nan 8.230 nan 0.000 0.432 351 L N -0.976 120.300 121.223 0.088 0.000 1.973 351 L HA -0.208 4.135 4.340 0.005 0.000 0.208 351 L C 2.737 179.617 176.870 0.016 0.000 1.073 351 L CA 1.505 56.312 54.840 -0.054 0.000 0.746 351 L CB -0.193 41.656 42.059 -0.350 0.000 0.891 351 L HN 0.209 nan 8.230 nan 0.000 0.433 352 S N -0.470 115.261 115.700 0.053 0.000 2.383 352 S HA -0.184 4.289 4.470 0.005 0.000 0.229 352 S C 1.311 175.961 174.600 0.083 0.000 1.030 352 S CA 1.594 59.886 58.200 0.154 0.000 1.002 352 S CB -0.122 63.162 63.200 0.140 0.000 0.829 352 S HN 0.503 nan 8.310 nan 0.000 0.467 353 D N -1.496 118.900 120.400 -0.007 0.000 2.422 353 D HA 0.128 4.772 4.640 0.005 0.000 0.218 353 D C 0.454 176.479 176.300 -0.459 0.000 1.047 353 D CA 0.577 54.408 54.000 -0.282 0.000 0.885 353 D CB 0.192 40.705 40.800 -0.478 0.000 1.035 353 D HN 0.448 nan 8.370 nan 0.000 0.502 354 Y N -0.137 120.220 120.300 0.094 0.000 2.500 354 Y HA 0.325 4.878 4.550 0.005 0.000 0.246 354 Y C 1.521 177.502 175.900 0.135 0.000 1.146 354 Y CA -0.093 58.068 58.100 0.102 0.000 1.230 354 Y CB 1.066 39.577 38.460 0.085 0.000 1.214 354 Y HN -0.057 nan 8.280 nan 0.000 0.526 355 G N 1.133 110.074 108.800 0.236 0.000 2.225 355 G HA2 -0.258 3.705 3.960 0.005 0.000 0.267 355 G HA3 -0.258 3.705 3.960 0.005 0.000 0.267 355 G C -0.422 174.649 174.900 0.285 0.000 1.024 355 G CA 0.450 45.691 45.100 0.235 0.000 0.784 355 G HN 0.152 nan 8.290 nan 0.000 0.507 356 V N 0.766 120.857 119.914 0.296 0.000 2.334 356 V HA 0.458 4.581 4.120 0.005 0.000 0.281 356 V C -0.214 176.069 176.094 0.316 0.000 1.016 356 V CA -1.201 61.313 62.300 0.357 0.000 0.832 356 V CB 1.376 33.369 31.823 0.283 0.000 0.999 356 V HN 0.343 nan 8.190 nan 0.000 0.439 357 Y N 5.739 126.152 120.300 0.188 0.000 2.454 357 Y HA 0.646 5.199 4.550 0.005 0.000 0.345 357 Y C -0.378 175.568 175.900 0.076 0.000 0.970 357 Y CA -1.178 56.949 58.100 0.045 0.000 1.204 357 Y CB 1.514 39.952 38.460 -0.036 0.000 1.122 357 Y HN 0.382 nan 8.280 nan 0.000 0.514 358 V N 7.976 127.734 119.914 -0.260 0.000 2.501 358 V HA 0.304 4.427 4.120 0.005 0.000 0.277 358 V C -0.834 175.042 176.094 -0.364 0.000 1.004 358 V CA -0.566 61.451 62.300 -0.472 0.000 0.862 358 V CB 1.057 32.558 31.823 -0.536 0.000 1.035 358 V HN 0.816 nan 8.190 nan 0.000 0.448 359 Q N 8.420 127.954 119.800 -0.443 0.000 2.315 359 Q HA 0.279 4.622 4.340 0.005 0.000 0.289 359 Q C -2.320 173.610 176.000 -0.116 0.000 1.044 359 Q CA -0.576 55.150 55.803 -0.129 0.000 0.920 359 Q CB 1.047 29.739 28.738 -0.076 0.000 1.214 359 Q HN 0.573 nan 8.270 nan 0.000 0.392 360 P HA 0.120 nan 4.420 nan 0.000 0.282 360 P C -1.055 176.235 177.300 -0.017 0.000 1.262 360 P CA 0.002 63.082 63.100 -0.032 0.000 0.773 360 P CB 0.578 32.281 31.700 0.005 0.000 0.879 361 I N 4.569 125.120 120.570 -0.031 0.000 2.315 361 I HA 0.261 4.434 4.170 0.005 0.000 0.291 361 I C 0.859 176.985 176.117 0.016 0.000 1.006 361 I CA 0.081 61.372 61.300 -0.015 0.000 1.265 361 I CB 0.579 38.557 38.000 -0.037 0.000 1.387 361 I HN 0.409 nan 8.210 nan 0.000 0.475 362 N N 5.462 124.182 118.700 0.033 0.000 3.091 362 N HA 0.439 5.183 4.740 0.005 0.000 0.329 362 N C -0.700 174.865 175.510 0.091 0.000 1.430 362 N CA -0.864 52.232 53.050 0.076 0.000 0.755 362 N CB 0.230 38.773 38.487 0.092 0.000 1.626 362 N HN 0.223 nan 8.380 nan 0.000 0.614 363 F N 1.008 120.958 119.950 0.001 0.000 2.529 363 F HA 0.313 4.843 4.527 0.005 0.000 0.365 363 F C -1.557 174.240 175.800 -0.004 0.000 1.102 363 F CA -1.438 56.560 58.000 -0.004 0.000 1.271 363 F CB 0.793 39.791 39.000 -0.003 0.000 1.120 363 F HN 0.464 nan 8.300 nan 0.000 0.579 364 P HA 0.084 nan 4.420 nan 0.000 0.261 364 P C 0.700 177.650 177.300 -0.583 0.000 1.352 364 P CA 0.366 62.651 63.100 -1.358 0.000 0.891 364 P CB 0.131 31.144 31.700 -1.145 0.000 1.383 365 T N -0.657 113.725 114.554 -0.286 0.000 2.904 365 T HA 0.033 4.386 4.350 0.005 0.000 0.267 365 T C 1.090 175.730 174.700 -0.099 0.000 1.059 365 T CA 1.029 63.040 62.100 -0.149 0.000 1.137 365 T CB -0.242 68.584 68.868 -0.070 0.000 0.879 365 T HN 0.086 nan 8.240 nan 0.000 0.467 366 V N -2.046 117.834 119.914 -0.056 0.000 3.040 366 V HA 0.646 4.769 4.120 0.005 0.000 0.312 366 V C -3.266 172.897 176.094 0.115 0.000 1.115 366 V CA -3.427 58.879 62.300 0.008 0.000 0.998 366 V CB 1.842 33.677 31.823 0.020 0.000 1.042 366 V HN -0.210 nan 8.190 nan 0.000 0.433 367 P HA 0.267 nan 4.420 nan 0.000 0.269 367 P C -0.375 177.032 177.300 0.179 0.000 1.209 367 P CA -0.083 63.137 63.100 0.199 0.000 0.776 367 P CB 0.318 32.069 31.700 0.086 0.000 0.876 368 R N 1.691 122.278 120.500 0.144 0.000 2.640 368 R HA 0.257 4.600 4.340 0.005 0.000 0.270 368 R C 1.475 177.791 176.300 0.026 0.000 1.024 368 R CA 1.366 57.486 56.100 0.033 0.000 1.085 368 R CB -0.571 29.653 30.300 -0.126 0.000 0.963 368 R HN 0.885 nan 8.270 nan 0.000 0.426 369 G N 0.846 109.665 108.800 0.031 0.000 2.217 369 G HA2 -0.323 3.640 3.960 0.005 0.000 0.246 369 G HA3 -0.323 3.640 3.960 0.005 0.000 0.246 369 G C 0.626 175.551 174.900 0.041 0.000 0.990 369 G CA 0.571 45.688 45.100 0.028 0.000 0.627 369 G HN 0.686 nan 8.290 nan 0.000 0.522 370 T N -0.169 114.414 114.554 0.050 0.000 3.228 370 T HA 0.480 4.833 4.350 0.005 0.000 0.278 370 T C 0.517 175.247 174.700 0.050 0.000 1.014 370 T CA 0.551 62.679 62.100 0.047 0.000 0.904 370 T CB 0.244 69.134 68.868 0.037 0.000 1.110 370 T HN 0.537 nan 8.240 nan 0.000 0.541 371 E N 2.601 122.836 120.200 0.058 0.000 2.437 371 E HA 0.250 4.603 4.350 0.005 0.000 0.263 371 E C 0.286 176.911 176.600 0.042 0.000 1.030 371 E CA -0.154 56.278 56.400 0.053 0.000 0.934 371 E CB 0.791 30.528 29.700 0.061 0.000 0.943 371 E HN 0.805 nan 8.360 nan 0.000 0.444 372 R N 0.355 120.867 120.500 0.020 0.000 2.728 372 R HA 0.499 4.842 4.340 0.005 0.000 0.274 372 R C -1.106 175.169 176.300 -0.042 0.000 1.030 372 R CA -0.920 55.185 56.100 0.009 0.000 0.876 372 R CB 0.601 30.908 30.300 0.011 0.000 1.259 372 R HN 0.371 nan 8.270 nan 0.000 0.468 373 L N 0.927 122.112 121.223 -0.063 0.000 2.343 373 L HA 0.612 4.955 4.340 0.005 0.000 0.275 373 L C 0.180 176.892 176.870 -0.264 0.000 1.056 373 L CA -0.901 53.803 54.840 -0.227 0.000 0.804 373 L CB 1.253 43.138 42.059 -0.290 0.000 1.203 373 L HN 0.607 nan 8.230 nan 0.000 0.440 374 R N 2.513 122.769 120.500 -0.406 0.000 2.472 374 R HA 0.391 4.734 4.340 0.005 0.000 0.294 374 R C -1.539 174.595 176.300 -0.277 0.000 1.243 374 R CA -0.510 55.450 56.100 -0.232 0.000 1.023 374 R CB 0.611 30.839 30.300 -0.121 0.000 1.157 374 R HN 0.378 nan 8.270 nan 0.000 0.530 375 F N 1.874 121.823 119.950 -0.002 0.000 2.443 375 F HA 0.182 4.712 4.527 0.005 0.000 0.353 375 F C 1.183 177.054 175.800 0.118 0.000 1.101 375 F CA 0.122 58.157 58.000 0.058 0.000 1.226 375 F CB 1.823 40.810 39.000 -0.023 0.000 1.140 375 F HN 0.354 nan 8.300 nan 0.000 0.557 376 T N 1.561 116.331 114.554 0.360 0.000 3.401 376 T HA 0.328 4.681 4.350 0.005 0.000 0.341 376 T C -2.852 171.994 174.700 0.243 0.000 1.674 376 T CA -2.234 60.064 62.100 0.330 0.000 1.600 376 T CB 0.157 69.228 68.868 0.338 0.000 0.974 376 T HN 0.160 nan 8.240 nan 0.000 0.672 377 P HA 0.218 nan 4.420 nan 0.000 0.267 377 P C 0.130 177.594 177.300 0.273 0.000 1.205 377 P CA 0.187 63.362 63.100 0.126 0.000 0.765 377 P CB 1.005 32.903 31.700 0.330 0.000 0.828 378 S N 3.420 119.412 115.700 0.486 0.000 2.766 378 S HA 0.570 5.043 4.470 0.005 0.000 0.307 378 S C -1.854 173.011 174.600 0.441 0.000 1.121 378 S CA -1.648 56.804 58.200 0.421 0.000 0.980 378 S CB 1.167 64.580 63.200 0.355 0.000 1.159 378 S HN 0.179 nan 8.310 nan 0.000 0.546 379 P HA -0.066 nan 4.420 nan 0.000 0.221 379 P C 1.494 178.961 177.300 0.278 0.000 1.145 379 P CA 1.268 64.551 63.100 0.306 0.000 0.795 379 P CB -0.507 31.285 31.700 0.153 0.000 0.775 380 V N -4.707 115.277 119.914 0.116 0.000 3.608 380 V HA 0.100 4.223 4.120 0.005 0.000 0.269 380 V C 0.722 176.678 176.094 -0.230 0.000 1.245 380 V CA 0.364 62.634 62.300 -0.050 0.000 1.138 380 V CB -2.063 29.717 31.823 -0.071 0.000 0.841 380 V HN 0.025 nan 8.190 nan 0.000 0.451 381 H N 3.017 122.025 119.070 -0.104 0.000 2.855 381 H HA 0.375 4.934 4.556 0.005 0.000 0.238 381 H C 0.366 175.496 175.328 -0.331 0.000 1.847 381 H CA -0.177 55.731 56.048 -0.233 0.000 1.368 381 H CB -0.615 28.947 29.762 -0.334 0.000 1.758 381 H HN 0.778 nan 8.280 nan 0.000 0.546 382 D N 0.218 120.502 120.400 -0.193 0.000 2.335 382 D HA -0.101 4.542 4.640 0.005 0.000 0.236 382 D C 1.516 177.708 176.300 -0.181 0.000 1.297 382 D CA -0.411 53.435 54.000 -0.257 0.000 0.906 382 D CB 0.955 41.714 40.800 -0.069 0.000 1.164 382 D HN 0.338 nan 8.370 nan 0.000 0.469 383 L N -1.957 119.197 121.223 -0.115 0.000 2.275 383 L HA -0.097 4.246 4.340 0.005 0.000 0.215 383 L C 1.835 178.718 176.870 0.021 0.000 1.119 383 L CA 0.721 55.548 54.840 -0.023 0.000 0.790 383 L CB -1.037 41.037 42.059 0.025 0.000 0.919 383 L HN 0.293 nan 8.230 nan 0.000 0.443 384 K N 0.722 121.137 120.400 0.025 0.000 2.025 384 K HA -0.109 4.214 4.320 0.005 0.000 0.207 384 K C 2.130 178.783 176.600 0.088 0.000 1.049 384 K CA 1.005 57.318 56.287 0.044 0.000 0.933 384 K CB -0.471 32.052 32.500 0.038 0.000 0.714 384 K HN 0.412 nan 8.250 nan 0.000 0.438 385 Q N 0.878 120.748 119.800 0.117 0.000 2.062 385 Q HA -0.138 4.205 4.340 0.005 0.000 0.209 385 Q C 2.415 178.626 176.000 0.351 0.000 0.996 385 Q CA 1.432 57.383 55.803 0.246 0.000 0.859 385 Q CB -0.537 28.345 28.738 0.240 0.000 0.920 385 Q HN 0.374 nan 8.270 nan 0.000 0.415 386 I N 1.079 121.819 120.570 0.284 0.000 2.163 386 I HA -0.286 3.887 4.170 0.005 0.000 0.243 386 I C 2.235 178.375 176.117 0.038 0.000 1.085 386 I CA 1.334 62.744 61.300 0.184 0.000 1.347 386 I CB -0.325 37.747 38.000 0.120 0.000 1.044 386 I HN 0.162 nan 8.210 nan 0.000 0.408 387 D N 0.843 121.269 120.400 0.043 0.000 2.123 387 D HA -0.148 4.495 4.640 0.005 0.000 0.196 387 D C 2.171 178.491 176.300 0.032 0.000 0.992 387 D CA 1.592 55.596 54.000 0.006 0.000 0.833 387 D CB -0.354 40.441 40.800 -0.009 0.000 0.954 387 D HN 0.335 nan 8.370 nan 0.000 0.455 388 G N 0.851 109.705 108.800 0.091 0.000 2.476 388 G HA2 -0.268 3.695 3.960 0.005 0.000 0.218 388 G HA3 -0.268 3.695 3.960 0.005 0.000 0.218 388 G C 1.643 176.597 174.900 0.090 0.000 1.164 388 G CA 1.067 46.250 45.100 0.138 0.000 0.768 388 G HN 0.371 nan 8.290 nan 0.000 0.560 389 L N 0.694 121.915 121.223 -0.003 0.000 2.046 389 L HA 0.007 4.350 4.340 0.005 0.000 0.208 389 L C 2.892 179.595 176.870 -0.278 0.000 1.077 389 L CA 1.479 56.166 54.840 -0.255 0.000 0.747 389 L CB -0.523 41.109 42.059 -0.712 0.000 0.896 389 L HN 0.084 nan 8.230 nan 0.000 0.432 390 V N -0.630 119.157 119.914 -0.212 0.000 2.358 390 V HA -0.323 3.800 4.120 0.005 0.000 0.246 390 V C 2.552 178.601 176.094 -0.075 0.000 1.047 390 V CA 2.057 64.245 62.300 -0.187 0.000 1.035 390 V CB -0.933 30.802 31.823 -0.145 0.000 0.658 390 V HN 0.647 nan 8.190 nan 0.000 0.452 391 H N -0.324 118.677 119.070 -0.115 0.000 2.421 391 H HA -0.134 4.425 4.556 0.005 0.000 0.298 391 H C 2.241 177.505 175.328 -0.106 0.000 1.087 391 H CA 1.248 57.255 56.048 -0.068 0.000 1.330 391 H CB 0.290 30.047 29.762 -0.007 0.000 1.388 391 H HN 0.458 nan 8.280 nan 0.000 0.526 392 A N 0.976 123.711 122.820 -0.142 0.000 1.872 392 A HA -0.136 4.187 4.320 0.005 0.000 0.214 392 A C 2.508 179.762 177.584 -0.550 0.000 1.187 392 A CA 1.100 52.863 52.037 -0.457 0.000 0.614 392 A CB -0.427 18.366 19.000 -0.345 0.000 0.826 392 A HN 0.300 nan 8.150 nan 0.000 0.442 393 M N -0.371 119.040 119.600 -0.315 0.000 2.080 393 M HA -0.168 4.315 4.480 0.005 0.000 0.260 393 M C 1.850 178.104 176.300 -0.076 0.000 1.068 393 M CA 1.954 57.148 55.300 -0.175 0.000 1.109 393 M CB -1.233 31.218 32.600 -0.248 0.000 1.342 393 M HN 0.439 nan 8.290 nan 0.000 0.405 394 D N 0.848 121.175 120.400 -0.122 0.000 2.087 394 D HA -0.108 4.535 4.640 0.005 0.000 0.192 394 D C 2.114 178.401 176.300 -0.021 0.000 0.993 394 D CA 1.276 55.242 54.000 -0.057 0.000 0.828 394 D CB -0.227 40.545 40.800 -0.046 0.000 0.968 394 D HN 0.305 nan 8.370 nan 0.000 0.448 395 L N 0.009 121.165 121.223 -0.112 0.000 2.265 395 L HA -0.131 4.213 4.340 0.005 0.000 0.215 395 L C 2.390 179.272 176.870 0.020 0.000 1.117 395 L CA 0.227 55.035 54.840 -0.052 0.000 0.782 395 L CB -0.322 41.703 42.059 -0.057 0.000 0.914 395 L HN 0.152 nan 8.230 nan 0.000 0.441 396 L N -1.447 119.748 121.223 -0.047 0.000 2.179 396 L HA -0.007 4.336 4.340 0.005 0.000 0.208 396 L C 1.101 178.022 176.870 0.086 0.000 1.096 396 L CA 1.245 56.098 54.840 0.022 0.000 0.779 396 L CB -0.210 41.811 42.059 -0.063 0.000 0.922 396 L HN 0.130 nan 8.230 nan 0.000 0.443 397 W N 0.000 121.266 121.300 -0.056 0.000 2.388 397 W HA 0.000 4.663 4.660 0.005 0.000 0.303 397 W CA 0.000 57.331 57.345 -0.024 0.000 1.226 397 W CB 0.000 29.434 29.460 -0.043 0.000 1.126 397 W HN 0.000 nan 8.180 nan 0.000 0.535