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 1jeh_1_B DATA FIRST_RESID 1 DATA SEQUENCE TINKSHDVVI IGGGPAGYVA AIKAAQLGFN TACVEKRGKL GGTcLNVGcI DATA SEQUENCE PSKALLNNSH LFHQMHTEAQ KRGIDVNGDI KINVANFQKA KDDAVKQLTG DATA SEQUENCE GIELLFKKNK VTYYKGNGSF EDETKIRVTP VDGLEGTVKE DHILDVKNII DATA SEQUENCE VATGSEVTPF PGIEIDEEKI VSSTGALSLK EIPKRLTIIG GGIIGLEMGS DATA SEQUENCE VYSRLGSKVT VVEFQPQIGA SMDGEVAKAT QKFLKKQGLD FKLSTKVISA DATA SEQUENCE KRNDDKNVVE IVVEDTKTNK QENLEAEVLL VAVGRRPYIA GLGAEKIGLE DATA SEQUENCE VDKRGRLVID DQFNSKFPHI KVVGDVTFGP MLAHKAEEEG IAAVEMLKTG DATA SEQUENCE HGHVNYNNIP SVMYSHPEVA WVGKTEEQLK EAGIDYKIGK FPFAANSRAK DATA SEQUENCE TNQDTEGFVK ILIDSKTERI LGAHIIGPNA GEMIAEAGLA LEYGASAEDV DATA SEQUENCE ARVCHAHPTL SEAFKEANMA AYDKAIHC 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.598 174.700 -0.169 0.000 1.109 1 T CA 0.000 62.015 62.100 -0.141 0.000 1.349 1 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 2 I N 3.051 123.467 120.570 -0.257 0.000 2.499 2 I HA 0.419 4.588 4.170 -0.001 0.000 0.288 2 I C -0.875 175.162 176.117 -0.133 0.000 1.048 2 I CA -1.236 59.935 61.300 -0.215 0.000 1.062 2 I CB 2.308 40.120 38.000 -0.312 0.000 1.238 2 I HN 0.752 nan 8.210 nan 0.000 0.426 3 N N 6.372 125.037 118.700 -0.059 0.000 2.476 3 N HA 0.374 5.113 4.740 -0.001 0.000 0.257 3 N C -1.155 174.351 175.510 -0.008 0.000 0.970 3 N CA -0.755 52.280 53.050 -0.025 0.000 0.938 3 N CB 1.410 39.879 38.487 -0.031 0.000 1.144 3 N HN 0.502 nan 8.380 nan 0.000 0.500 4 K N 0.555 120.962 120.400 0.011 0.000 2.156 4 K HA 0.478 4.797 4.320 -0.001 0.000 0.250 4 K C -0.392 176.130 176.600 -0.129 0.000 0.955 4 K CA -0.852 55.409 56.287 -0.043 0.000 0.855 4 K CB 1.516 34.016 32.500 -0.000 0.000 1.101 4 K HN 0.752 nan 8.250 nan 0.000 0.434 5 S N 1.226 116.800 115.700 -0.211 0.000 2.454 5 S HA 0.482 4.951 4.470 -0.001 0.000 0.306 5 S C -0.843 173.560 174.600 -0.327 0.000 1.100 5 S CA -0.885 57.205 58.200 -0.183 0.000 1.087 5 S CB 0.813 63.968 63.200 -0.075 0.000 1.019 5 S HN 0.622 nan 8.310 nan 0.000 0.480 6 H N 0.287 119.392 119.070 0.059 0.000 2.834 6 H HA 0.449 5.004 4.556 -0.001 0.000 0.369 6 H C 0.117 175.472 175.328 0.045 0.000 1.174 6 H CA -0.949 55.133 56.048 0.058 0.000 1.165 6 H CB 1.389 31.191 29.762 0.066 0.000 1.820 6 H HN 0.553 nan 8.280 nan 0.000 0.558 7 D N 0.359 120.871 120.400 0.187 0.000 2.120 7 D HA -0.010 4.629 4.640 -0.001 0.000 0.202 7 D C 0.040 176.339 176.300 -0.003 0.000 0.972 7 D CA 1.267 55.328 54.000 0.102 0.000 0.837 7 D CB 0.553 41.459 40.800 0.176 0.000 0.989 7 D HN 0.042 nan 8.370 nan 0.000 0.469 8 V N 1.008 120.904 119.914 -0.030 0.000 2.709 8 V HA 0.405 4.524 4.120 -0.001 0.000 0.308 8 V C -0.342 175.720 176.094 -0.054 0.000 1.062 8 V CA -0.838 61.397 62.300 -0.107 0.000 0.901 8 V CB 2.861 34.534 31.823 -0.249 0.000 1.003 8 V HN -0.185 nan 8.190 nan 0.000 0.425 9 V N 5.585 125.473 119.914 -0.043 0.000 2.735 9 V HA 0.631 4.751 4.120 -0.001 0.000 0.310 9 V C -1.119 174.944 176.094 -0.053 0.000 1.061 9 V CA -0.533 61.745 62.300 -0.037 0.000 0.913 9 V CB 1.931 33.758 31.823 0.006 0.000 1.005 9 V HN 0.698 nan 8.190 nan 0.000 0.428 10 I N 7.156 127.700 120.570 -0.044 0.000 2.362 10 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 10 I C -0.362 175.747 176.117 -0.012 0.000 0.994 10 I CA -0.653 60.627 61.300 -0.034 0.000 1.158 10 I CB 1.536 39.522 38.000 -0.023 0.000 1.315 10 I HN 0.355 nan 8.210 nan 0.000 0.451 11 I N 5.443 125.993 120.570 -0.034 0.000 2.268 11 I HA 0.605 4.774 4.170 -0.001 0.000 0.290 11 I C 0.758 176.883 176.117 0.013 0.000 1.125 11 I CA 0.030 61.313 61.300 -0.028 0.000 1.236 11 I CB -0.196 37.741 38.000 -0.105 0.000 1.469 11 I HN 0.811 nan 8.210 nan 0.000 0.512 12 G N 3.266 112.094 108.800 0.048 0.000 2.307 12 G HA2 0.255 4.214 3.960 -0.001 0.000 0.348 12 G HA3 0.255 4.214 3.960 -0.001 0.000 0.348 12 G C -0.123 174.828 174.900 0.085 0.000 1.603 12 G CA -0.414 44.721 45.100 0.060 0.000 0.961 12 G HN 0.621 nan 8.290 nan 0.000 0.686 13 G N -0.358 108.493 108.800 0.086 0.000 3.863 13 G HA2 0.646 4.605 3.960 -0.001 0.000 0.290 13 G HA3 0.646 4.605 3.960 -0.001 0.000 0.290 13 G C 0.823 175.800 174.900 0.128 0.000 1.018 13 G CA 1.098 46.259 45.100 0.102 0.000 0.824 13 G HN 1.262 nan 8.290 nan 0.000 0.507 14 G N 0.650 109.517 108.800 0.112 0.000 2.553 14 G HA2 0.412 4.372 3.960 -0.001 0.000 0.278 14 G HA3 0.412 4.372 3.960 -0.001 0.000 0.278 14 G C -0.908 174.114 174.900 0.203 0.000 1.349 14 G CA -0.822 44.358 45.100 0.133 0.000 1.037 14 G HN -0.049 nan 8.290 nan 0.000 0.508 15 P HA -0.245 nan 4.420 nan 0.000 0.217 15 P C 2.184 179.306 177.300 -0.298 0.000 1.162 15 P CA 2.813 65.838 63.100 -0.126 0.000 0.901 15 P CB 0.054 31.727 31.700 -0.045 0.000 0.793 16 A N -0.795 121.931 122.820 -0.156 0.000 1.902 16 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 16 A C 2.458 179.952 177.584 -0.149 0.000 1.181 16 A CA 2.181 54.120 52.037 -0.162 0.000 0.623 16 A CB -1.818 17.108 19.000 -0.125 0.000 0.818 16 A HN 0.294 nan 8.150 nan 0.000 0.443 17 G N -0.548 108.210 108.800 -0.071 0.000 2.464 17 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.214 17 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.214 17 G C 1.547 176.484 174.900 0.061 0.000 1.218 17 G CA 1.334 46.436 45.100 0.004 0.000 0.794 17 G HN 0.832 nan 8.290 nan 0.000 0.542 18 Y N 1.450 121.790 120.300 0.068 0.000 2.293 18 Y HA -0.009 4.541 4.550 -0.001 0.000 0.291 18 Y C 2.508 178.499 175.900 0.151 0.000 1.137 18 Y CA 1.291 59.506 58.100 0.191 0.000 1.202 18 Y CB -0.993 37.502 38.460 0.058 0.000 0.990 18 Y HN 0.169 nan 8.280 nan 0.000 0.537 19 V N -0.625 119.021 119.914 -0.446 0.000 2.548 19 V HA 0.043 4.163 4.120 -0.001 0.000 0.249 19 V C 2.424 178.454 176.094 -0.107 0.000 1.055 19 V CA 1.281 63.413 62.300 -0.280 0.000 1.065 19 V CB -1.351 30.241 31.823 -0.385 0.000 0.681 19 V HN 0.472 nan 8.190 nan 0.000 0.462 20 A N 0.689 123.444 122.820 -0.107 0.000 1.969 20 A HA 0.193 4.512 4.320 -0.001 0.000 0.218 20 A C 2.451 180.010 177.584 -0.042 0.000 1.169 20 A CA 1.971 53.968 52.037 -0.067 0.000 0.635 20 A CB -0.864 18.085 19.000 -0.085 0.000 0.810 20 A HN 0.910 nan 8.150 nan 0.000 0.445 21 A N -0.065 122.731 122.820 -0.040 0.000 1.897 21 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 21 A C 2.089 179.603 177.584 -0.116 0.000 1.181 21 A CA 1.373 53.337 52.037 -0.122 0.000 0.620 21 A CB -0.515 18.339 19.000 -0.244 0.000 0.821 21 A HN 0.461 nan 8.150 nan 0.000 0.443 22 I N -0.948 119.617 120.570 -0.010 0.000 2.315 22 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 22 I C 2.497 178.626 176.117 0.019 0.000 1.117 22 I CA 1.618 62.935 61.300 0.029 0.000 1.404 22 I CB -0.082 38.001 38.000 0.138 0.000 1.071 22 I HN 0.199 nan 8.210 nan 0.000 0.419 23 K N 1.330 121.743 120.400 0.022 0.000 2.103 23 K HA -0.003 4.316 4.320 -0.001 0.000 0.204 23 K C 2.047 178.696 176.600 0.081 0.000 1.052 23 K CA 1.405 57.715 56.287 0.038 0.000 0.945 23 K CB -0.311 32.207 32.500 0.031 0.000 0.722 23 K HN 0.237 nan 8.250 nan 0.000 0.443 24 A N 0.479 123.364 122.820 0.110 0.000 1.902 24 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 24 A C 2.328 180.051 177.584 0.231 0.000 1.181 24 A CA 1.949 54.157 52.037 0.284 0.000 0.623 24 A CB -0.960 18.146 19.000 0.176 0.000 0.818 24 A HN 0.367 nan 8.150 nan 0.000 0.443 25 A N -0.786 122.079 122.820 0.075 0.000 1.930 25 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 25 A C 2.090 179.672 177.584 -0.004 0.000 1.175 25 A CA 1.595 53.642 52.037 0.017 0.000 0.627 25 A CB -0.516 18.454 19.000 -0.049 0.000 0.815 25 A HN 0.646 nan 8.150 nan 0.000 0.443 26 Q N -0.709 119.092 119.800 0.002 0.000 2.224 26 Q HA 0.077 4.416 4.340 -0.001 0.000 0.203 26 Q C 1.091 177.065 176.000 -0.044 0.000 0.970 26 Q CA 0.672 56.468 55.803 -0.013 0.000 0.865 26 Q CB -0.143 28.597 28.738 0.003 0.000 0.922 26 Q HN 0.626 nan 8.270 nan 0.000 0.445 27 L N -0.562 120.627 121.223 -0.057 0.000 2.653 27 L HA 0.185 4.525 4.340 -0.001 0.000 0.232 27 L C 1.018 177.652 176.870 -0.393 0.000 1.169 27 L CA 0.286 55.018 54.840 -0.180 0.000 0.951 27 L CB -0.082 41.902 42.059 -0.126 0.000 1.181 27 L HN 0.397 nan 8.230 nan 0.000 0.460 28 G N -0.451 108.209 108.800 -0.234 0.000 2.253 28 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.251 28 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.251 28 G C 0.264 175.064 174.900 -0.167 0.000 0.998 28 G CA -0.304 44.663 45.100 -0.222 0.000 0.621 28 G HN 0.180 nan 8.290 nan 0.000 0.524 29 F N 1.352 121.301 119.950 -0.002 0.000 2.545 29 F HA 0.397 4.924 4.527 -0.001 0.000 0.348 29 F C 0.970 176.769 175.800 -0.002 0.000 1.163 29 F CA -0.570 57.433 58.000 0.004 0.000 1.331 29 F CB 0.339 39.339 39.000 0.001 0.000 1.138 29 F HN 0.062 nan 8.300 nan 0.000 0.602 30 N N 1.599 120.450 118.700 0.251 0.000 2.439 30 N HA 0.112 4.852 4.740 -0.001 0.000 0.243 30 N C -1.041 174.539 175.510 0.116 0.000 1.088 30 N CA 0.017 53.172 53.050 0.174 0.000 0.940 30 N CB 0.120 38.738 38.487 0.219 0.000 1.180 30 N HN 0.530 nan 8.380 nan 0.000 0.505 31 T N 1.560 116.107 114.554 -0.012 0.000 2.867 31 T HA 0.764 5.113 4.350 -0.001 0.000 0.282 31 T C -0.371 174.120 174.700 -0.348 0.000 1.000 31 T CA -0.666 61.352 62.100 -0.136 0.000 1.042 31 T CB 1.518 70.315 68.868 -0.118 0.000 0.973 31 T HN 0.506 nan 8.240 nan 0.000 0.465 32 A N 1.108 123.708 122.820 -0.368 0.000 2.393 32 A HA 0.697 5.017 4.320 -0.001 0.000 0.306 32 A C -0.668 176.807 177.584 -0.182 0.000 1.050 32 A CA -0.748 51.040 52.037 -0.415 0.000 0.724 32 A CB 1.243 19.952 19.000 -0.485 0.000 1.248 32 A HN 0.971 nan 8.150 nan 0.000 0.424 33 C N 2.929 122.161 119.300 -0.113 0.000 2.364 33 C HA 0.682 5.141 4.460 -0.001 0.000 0.324 33 C C -0.753 174.371 174.990 0.223 0.000 1.234 33 C CA -0.287 58.756 59.018 0.041 0.000 1.417 33 C CB 0.044 27.806 27.740 0.037 0.000 2.101 33 C HN 0.728 nan 8.230 nan 0.000 0.466 34 V N 5.777 125.809 119.914 0.197 0.000 2.364 34 V HA 0.485 4.604 4.120 -0.001 0.000 0.272 34 V C -0.170 176.048 176.094 0.207 0.000 1.036 34 V CA 0.066 62.499 62.300 0.223 0.000 0.880 34 V CB 1.161 33.054 31.823 0.117 0.000 0.991 34 V HN 0.860 nan 8.190 nan 0.000 0.460 35 E N 4.150 124.524 120.200 0.289 0.000 2.216 35 E HA 0.320 4.669 4.350 -0.001 0.000 0.260 35 E C 0.654 177.355 176.600 0.168 0.000 0.880 35 E CA -0.548 55.998 56.400 0.245 0.000 0.765 35 E CB 1.681 31.591 29.700 0.350 0.000 1.174 35 E HN 0.455 nan 8.360 nan 0.000 0.417 36 K N 4.137 124.597 120.400 0.101 0.000 2.057 36 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 36 K C 0.709 177.336 176.600 0.046 0.000 1.049 36 K CA 0.935 57.259 56.287 0.063 0.000 0.931 36 K CB 0.073 32.608 32.500 0.059 0.000 0.714 36 K HN 0.644 nan 8.250 nan 0.000 0.440 37 R N -1.542 118.985 120.500 0.045 0.000 2.541 37 R HA 0.195 4.534 4.340 -0.001 0.000 0.263 37 R C 1.314 177.646 176.300 0.053 0.000 1.112 37 R CA 0.246 56.362 56.100 0.027 0.000 1.170 37 R CB 0.116 30.416 30.300 -0.000 0.000 1.167 37 R HN -0.023 nan 8.270 nan 0.000 0.582 38 G N 0.082 108.900 108.800 0.029 0.000 2.598 38 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.215 38 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.215 38 G C -0.192 174.759 174.900 0.085 0.000 1.131 38 G CA 0.392 45.514 45.100 0.036 0.000 0.785 38 G HN 0.390 nan 8.290 nan 0.000 0.539 39 K N -0.668 119.769 120.400 0.061 0.000 2.435 39 K HA 0.558 4.877 4.320 -0.001 0.000 0.251 39 K C -0.470 176.082 176.600 -0.080 0.000 0.954 39 K CA -0.802 55.485 56.287 -0.000 0.000 0.820 39 K CB 2.081 34.541 32.500 -0.067 0.000 1.292 39 K HN -0.187 nan 8.250 nan 0.000 0.436 40 L N 0.489 121.544 121.223 -0.280 0.000 2.479 40 L HA 0.441 4.781 4.340 -0.001 0.000 0.249 40 L C 1.535 178.198 176.870 -0.346 0.000 1.178 40 L CA 1.008 55.605 54.840 -0.405 0.000 0.811 40 L CB 0.336 41.926 42.059 -0.782 0.000 1.187 40 L HN 0.963 nan 8.230 nan 0.000 0.480 41 G N -0.940 107.662 108.800 -0.331 0.000 2.232 41 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.226 41 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.226 41 G C 0.750 175.630 174.900 -0.033 0.000 0.996 41 G CA 0.289 45.253 45.100 -0.226 0.000 0.626 41 G HN 1.402 nan 8.290 nan 0.000 0.509 42 G N -0.673 108.106 108.800 -0.036 0.000 2.578 42 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.275 42 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.275 42 G C 1.089 175.967 174.900 -0.037 0.000 1.271 42 G CA 1.480 46.569 45.100 -0.018 0.000 0.941 42 G HN 1.341 nan 8.290 nan 0.000 0.564 43 T N -0.429 114.104 114.554 -0.035 0.000 2.720 43 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 43 T C 2.433 177.115 174.700 -0.031 0.000 1.037 43 T CA 2.403 64.479 62.100 -0.040 0.000 1.144 43 T CB -0.677 68.170 68.868 -0.036 0.000 0.864 43 T HN 0.903 nan 8.240 nan 0.000 0.444 44 c N 0.962 119.553 118.600 -0.015 0.000 2.418 44 c HA -0.062 4.507 4.570 -0.001 0.000 0.280 44 c C 2.535 176.603 174.090 -0.036 0.000 1.223 44 c CA 0.733 57.053 56.329 -0.014 0.000 1.736 44 c CB -1.318 41.202 42.510 0.017 0.000 2.056 44 c HN 0.441 nan 8.230 nan 0.000 0.459 45 L N 1.121 122.316 121.223 -0.047 0.000 2.156 45 L HA 0.018 4.358 4.340 -0.001 0.000 0.208 45 L C 2.082 178.900 176.870 -0.087 0.000 1.095 45 L CA 1.923 56.714 54.840 -0.082 0.000 0.770 45 L CB -0.805 41.176 42.059 -0.129 0.000 0.914 45 L HN 0.467 nan 8.230 nan 0.000 0.439 46 N N -1.275 117.378 118.700 -0.078 0.000 2.258 46 N HA -0.026 4.713 4.740 -0.001 0.000 0.183 46 N C 0.954 176.427 175.510 -0.062 0.000 1.029 46 N CA 1.238 54.244 53.050 -0.074 0.000 0.857 46 N CB 0.306 38.751 38.487 -0.071 0.000 1.008 46 N HN 0.188 nan 8.380 nan 0.000 0.433 47 V N -3.166 116.716 119.914 -0.053 0.000 3.078 47 V HA 0.685 4.805 4.120 -0.001 0.000 0.344 47 V C 0.498 176.571 176.094 -0.034 0.000 1.409 47 V CA -0.122 62.152 62.300 -0.043 0.000 1.146 47 V CB 0.348 32.148 31.823 -0.039 0.000 1.126 47 V HN 0.226 nan 8.190 nan 0.000 0.513 48 G N -0.236 108.540 108.800 -0.039 0.000 2.890 48 G HA2 0.139 4.098 3.960 -0.001 0.000 0.199 48 G HA3 0.139 4.098 3.960 -0.001 0.000 0.199 48 G C 1.032 175.906 174.900 -0.042 0.000 1.729 48 G CA 0.786 45.869 45.100 -0.028 0.000 0.767 48 G HN 0.282 nan 8.290 nan 0.000 0.804 49 c N 1.187 119.758 118.600 -0.048 0.000 2.386 49 c HA -0.055 4.514 4.570 -0.001 0.000 0.279 49 c C 2.807 176.822 174.090 -0.125 0.000 1.208 49 c CA 0.685 56.962 56.329 -0.087 0.000 1.747 49 c CB -1.191 41.276 42.510 -0.072 0.000 2.046 49 c HN 0.408 nan 8.230 nan 0.000 0.453 50 I N 2.324 122.830 120.570 -0.105 0.000 2.179 50 I HA -0.103 4.066 4.170 -0.001 0.000 0.242 50 I C 0.154 176.202 176.117 -0.115 0.000 1.088 50 I CA 1.648 62.880 61.300 -0.114 0.000 1.357 50 I CB -2.864 35.077 38.000 -0.098 0.000 1.051 50 I HN 0.308 nan 8.210 nan 0.000 0.409 51 P HA -0.098 nan 4.420 nan 0.000 0.216 51 P C 1.853 179.085 177.300 -0.114 0.000 1.153 51 P CA 1.953 64.987 63.100 -0.111 0.000 0.848 51 P CB -0.081 31.564 31.700 -0.091 0.000 0.787 52 S N 0.028 115.678 115.700 -0.084 0.000 2.383 52 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 52 S C 2.027 176.583 174.600 -0.073 0.000 1.026 52 S CA 0.992 59.157 58.200 -0.059 0.000 0.981 52 S CB -0.847 62.342 63.200 -0.019 0.000 0.818 52 S HN -0.002 nan 8.310 nan 0.000 0.472 53 K N 2.001 122.328 120.400 -0.122 0.000 2.148 53 K HA 0.302 4.621 4.320 -0.001 0.000 0.204 53 K C 2.270 178.813 176.600 -0.094 0.000 1.050 53 K CA 1.042 57.244 56.287 -0.142 0.000 0.942 53 K CB -0.767 31.571 32.500 -0.270 0.000 0.724 53 K HN 0.493 nan 8.250 nan 0.000 0.446 54 A N 0.437 123.188 122.820 -0.115 0.000 1.898 54 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 54 A C 1.966 179.466 177.584 -0.140 0.000 1.181 54 A CA 1.142 53.108 52.037 -0.119 0.000 0.620 54 A CB -0.520 18.387 19.000 -0.154 0.000 0.819 54 A HN 0.195 nan 8.150 nan 0.000 0.442 55 L N -1.058 120.049 121.223 -0.193 0.000 2.291 55 L HA -0.070 4.269 4.340 -0.001 0.000 0.214 55 L C 2.332 179.238 176.870 0.060 0.000 1.120 55 L CA 0.281 54.993 54.840 -0.213 0.000 0.799 55 L CB -0.373 41.540 42.059 -0.243 0.000 0.925 55 L HN 0.304 nan 8.230 nan 0.000 0.446 56 L N 0.082 121.325 121.223 0.035 0.000 2.131 56 L HA -0.115 4.224 4.340 -0.001 0.000 0.206 56 L C 2.138 179.088 176.870 0.133 0.000 1.087 56 L CA 1.589 56.481 54.840 0.086 0.000 0.767 56 L CB -0.928 41.172 42.059 0.068 0.000 0.917 56 L HN 0.312 nan 8.230 nan 0.000 0.441 57 N N -1.050 117.716 118.700 0.110 0.000 2.207 57 N HA -0.156 4.584 4.740 -0.001 0.000 0.182 57 N C 1.287 176.907 175.510 0.182 0.000 1.020 57 N CA 0.812 53.945 53.050 0.140 0.000 0.858 57 N CB 0.183 38.718 38.487 0.079 0.000 0.991 57 N HN 0.303 nan 8.380 nan 0.000 0.427 58 N N 0.700 119.517 118.700 0.196 0.000 2.270 58 N HA -0.108 4.631 4.740 -0.001 0.000 0.181 58 N C 1.894 177.580 175.510 0.292 0.000 1.016 58 N CA 1.320 54.528 53.050 0.263 0.000 0.870 58 N CB -0.421 38.281 38.487 0.358 0.000 0.979 58 N HN 0.360 nan 8.380 nan 0.000 0.431 59 S N -0.257 115.636 115.700 0.321 0.000 2.406 59 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 59 S C 1.809 176.560 174.600 0.251 0.000 1.020 59 S CA 0.671 58.979 58.200 0.181 0.000 0.965 59 S CB -0.607 62.657 63.200 0.106 0.000 0.798 59 S HN 0.464 nan 8.310 nan 0.000 0.488 60 H N 1.132 120.283 119.070 0.135 0.000 2.389 60 H HA 0.131 4.687 4.556 -0.001 0.000 0.299 60 H C 1.968 177.355 175.328 0.098 0.000 1.081 60 H CA 1.380 57.491 56.048 0.105 0.000 1.345 60 H CB -0.106 29.667 29.762 0.019 0.000 1.393 60 H HN 0.376 nan 8.280 nan 0.000 0.520 61 L N -0.022 121.203 121.223 0.004 0.000 2.156 61 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 61 L C 2.464 179.341 176.870 0.012 0.000 1.095 61 L CA 0.749 55.550 54.840 -0.064 0.000 0.770 61 L CB -0.372 41.702 42.059 0.025 0.000 0.914 61 L HN 0.249 nan 8.230 nan 0.000 0.439 62 F N -0.335 119.596 119.950 -0.031 0.000 2.146 62 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 62 F C 2.645 178.465 175.800 0.034 0.000 1.096 62 F CA 1.734 59.724 58.000 -0.017 0.000 1.275 62 F CB -0.127 38.829 39.000 -0.074 0.000 1.008 62 F HN 0.109 nan 8.300 nan 0.000 0.480 63 H N 0.376 119.356 119.070 -0.149 0.000 2.387 63 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 63 H C 2.143 177.331 175.328 -0.233 0.000 1.090 63 H CA 2.222 58.145 56.048 -0.208 0.000 1.332 63 H CB -0.256 29.490 29.762 -0.027 0.000 1.386 63 H HN 0.428 nan 8.280 nan 0.000 0.516 64 Q N -0.784 118.822 119.800 -0.323 0.000 2.123 64 Q HA -0.091 4.248 4.340 -0.001 0.000 0.199 64 Q C 2.268 178.110 176.000 -0.263 0.000 0.966 64 Q CA 1.379 56.973 55.803 -0.347 0.000 0.845 64 Q CB 0.067 28.595 28.738 -0.349 0.000 0.907 64 Q HN 0.532 nan 8.270 nan 0.000 0.439 65 M N -0.744 118.721 119.600 -0.227 0.000 2.319 65 M HA -0.145 4.334 4.480 -0.001 0.000 0.265 65 M C 1.994 178.140 176.300 -0.256 0.000 1.068 65 M CA 1.054 56.236 55.300 -0.195 0.000 1.118 65 M CB -0.152 32.372 32.600 -0.127 0.000 1.395 65 M HN 0.258 nan 8.290 nan 0.000 0.435 66 H N -0.366 118.449 119.070 -0.426 0.000 2.431 66 H HA -0.010 4.546 4.556 -0.001 0.000 0.295 66 H C 2.095 177.249 175.328 -0.289 0.000 1.038 66 H CA 2.077 57.879 56.048 -0.411 0.000 1.360 66 H CB 0.486 29.860 29.762 -0.648 0.000 1.433 66 H HN 0.426 nan 8.280 nan 0.000 0.536 67 T N -2.755 111.670 114.554 -0.215 0.000 3.071 67 T HA 0.069 4.419 4.350 -0.001 0.000 0.239 67 T C 1.669 176.259 174.700 -0.183 0.000 0.997 67 T CA 0.104 62.089 62.100 -0.192 0.000 1.134 67 T CB 0.054 68.769 68.868 -0.254 0.000 0.928 67 T HN 0.168 nan 8.240 nan 0.000 0.453 68 E N 1.503 121.575 120.200 -0.214 0.000 2.299 68 E HA 0.348 4.697 4.350 -0.001 0.000 0.193 68 E C 2.444 178.966 176.600 -0.129 0.000 0.998 68 E CA 0.517 56.823 56.400 -0.157 0.000 0.851 68 E CB -0.189 29.413 29.700 -0.165 0.000 0.795 68 E HN 0.616 nan 8.360 nan 0.000 0.492 69 A N 1.558 124.291 122.820 -0.144 0.000 1.873 69 A HA -0.339 3.981 4.320 -0.001 0.000 0.218 69 A C 2.165 179.693 177.584 -0.093 0.000 1.193 69 A CA 1.901 53.868 52.037 -0.117 0.000 0.629 69 A CB -0.597 18.324 19.000 -0.131 0.000 0.826 69 A HN 0.249 nan 8.150 nan 0.000 0.447 70 Q N -0.435 119.307 119.800 -0.097 0.000 2.124 70 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 70 Q C 1.899 177.863 176.000 -0.059 0.000 0.977 70 Q CA 1.716 57.474 55.803 -0.075 0.000 0.850 70 Q CB -0.107 28.584 28.738 -0.078 0.000 0.901 70 Q HN 0.703 nan 8.270 nan 0.000 0.429 71 K N -0.309 120.055 120.400 -0.061 0.000 2.211 71 K HA -0.048 4.272 4.320 -0.001 0.000 0.203 71 K C 1.688 178.263 176.600 -0.041 0.000 1.050 71 K CA 0.550 56.809 56.287 -0.046 0.000 0.945 71 K CB 0.179 32.651 32.500 -0.046 0.000 0.732 71 K HN 0.071 nan 8.250 nan 0.000 0.451 72 R N -0.177 120.293 120.500 -0.049 0.000 2.313 72 R HA 0.052 4.391 4.340 -0.001 0.000 0.199 72 R C 0.964 177.242 176.300 -0.036 0.000 0.958 72 R CA 0.647 56.722 56.100 -0.041 0.000 1.047 72 R CB -0.069 30.201 30.300 -0.050 0.000 0.955 72 R HN 0.420 nan 8.270 nan 0.000 0.481 73 G N 1.308 110.085 108.800 -0.038 0.000 2.130 73 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 73 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 73 G C -0.066 174.812 174.900 -0.036 0.000 0.999 73 G CA -0.257 44.824 45.100 -0.032 0.000 0.686 73 G HN 0.285 nan 8.290 nan 0.000 0.515 74 I N 1.310 121.852 120.570 -0.046 0.000 2.390 74 I HA 0.324 4.493 4.170 -0.001 0.000 0.283 74 I C -0.837 175.246 176.117 -0.055 0.000 1.016 74 I CA -0.758 60.514 61.300 -0.047 0.000 1.151 74 I CB 1.433 39.401 38.000 -0.053 0.000 1.293 74 I HN -0.095 nan 8.210 nan 0.000 0.458 75 D N 6.521 126.893 120.400 -0.047 0.000 2.317 75 D HA 0.246 4.886 4.640 -0.001 0.000 0.234 75 D C -0.269 176.001 176.300 -0.048 0.000 1.112 75 D CA -0.108 53.862 54.000 -0.050 0.000 0.840 75 D CB 2.343 43.119 40.800 -0.040 0.000 1.078 75 D HN 0.250 nan 8.370 nan 0.000 0.486 76 V N 1.410 121.288 119.914 -0.061 0.000 2.364 76 V HA 0.304 4.423 4.120 -0.001 0.000 0.272 76 V C 0.401 176.466 176.094 -0.049 0.000 1.036 76 V CA -0.991 61.276 62.300 -0.055 0.000 0.880 76 V CB 1.030 32.811 31.823 -0.071 0.000 0.991 76 V HN 0.281 nan 8.190 nan 0.000 0.460 77 N N 4.367 123.047 118.700 -0.035 0.000 3.124 77 N HA 0.579 5.318 4.740 -0.001 0.000 0.284 77 N C 0.278 175.774 175.510 -0.023 0.000 1.209 77 N CA 0.874 53.908 53.050 -0.027 0.000 1.149 77 N CB 0.101 38.576 38.487 -0.021 0.000 1.434 77 N HN 1.161 nan 8.380 nan 0.000 0.529 78 G N 0.692 109.475 108.800 -0.027 0.000 2.539 78 G HA2 0.131 4.090 3.960 -0.001 0.000 0.138 78 G HA3 0.131 4.090 3.960 -0.001 0.000 0.138 78 G C -1.952 172.937 174.900 -0.019 0.000 1.148 78 G CA -0.605 44.485 45.100 -0.017 0.000 1.057 78 G HN 0.351 nan 8.290 nan 0.000 0.511 79 D N 0.036 120.435 120.400 -0.003 0.000 2.736 79 D HA 0.535 5.175 4.640 -0.001 0.000 0.243 79 D C -0.602 175.726 176.300 0.048 0.000 1.304 79 D CA -0.377 53.633 54.000 0.016 0.000 0.934 79 D CB 1.254 42.073 40.800 0.032 0.000 1.382 79 D HN 0.386 nan 8.370 nan 0.000 0.571 80 I N 3.526 124.130 120.570 0.057 0.000 2.291 80 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 80 I C 0.014 176.348 176.117 0.361 0.000 1.064 80 I CA -0.418 60.973 61.300 0.152 0.000 1.269 80 I CB 0.604 38.628 38.000 0.040 0.000 1.418 80 I HN 0.009 nan 8.210 nan 0.000 0.485 81 K N 5.139 125.712 120.400 0.288 0.000 2.316 81 K HA 0.519 4.838 4.320 -0.001 0.000 0.251 81 K C -0.916 175.715 176.600 0.051 0.000 0.934 81 K CA -0.726 55.698 56.287 0.229 0.000 0.802 81 K CB 2.181 34.740 32.500 0.098 0.000 1.171 81 K HN 0.362 nan 8.250 nan 0.000 0.426 82 I N 2.808 123.200 120.570 -0.296 0.000 2.396 82 I HA 0.195 4.364 4.170 -0.001 0.000 0.289 82 I C -0.537 175.404 176.117 -0.292 0.000 1.056 82 I CA 0.015 60.974 61.300 -0.568 0.000 1.365 82 I CB 0.318 37.549 38.000 -1.282 0.000 1.407 82 I HN 0.450 nan 8.210 nan 0.000 0.509 83 N N 6.765 125.361 118.700 -0.173 0.000 2.437 83 N HA 0.087 4.826 4.740 -0.001 0.000 0.243 83 N C 0.765 176.256 175.510 -0.031 0.000 1.041 83 N CA -0.141 52.867 53.050 -0.070 0.000 0.940 83 N CB 1.238 39.716 38.487 -0.014 0.000 1.133 83 N HN 0.534 nan 8.380 nan 0.000 0.506 84 V N 3.451 123.351 119.914 -0.023 0.000 2.490 84 V HA -0.180 3.939 4.120 -0.001 0.000 0.250 84 V C 2.330 178.512 176.094 0.147 0.000 1.061 84 V CA 1.979 64.334 62.300 0.092 0.000 1.064 84 V CB -0.943 30.921 31.823 0.070 0.000 0.670 84 V HN 0.707 nan 8.190 nan 0.000 0.461 85 A N 0.784 123.649 122.820 0.075 0.000 1.897 85 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 85 A C 2.048 179.665 177.584 0.055 0.000 1.181 85 A CA 2.117 54.187 52.037 0.055 0.000 0.620 85 A CB -0.693 18.325 19.000 0.030 0.000 0.821 85 A HN 0.600 nan 8.150 nan 0.000 0.443 86 N N -1.490 117.249 118.700 0.065 0.000 2.331 86 N HA -0.003 4.737 4.740 -0.001 0.000 0.180 86 N C 1.322 176.891 175.510 0.098 0.000 1.019 86 N CA 1.097 54.183 53.050 0.060 0.000 0.881 86 N CB -0.307 38.211 38.487 0.052 0.000 0.972 86 N HN 0.586 nan 8.380 nan 0.000 0.435 87 F N 1.375 121.297 119.950 -0.046 0.000 2.146 87 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 87 F C 2.233 178.005 175.800 -0.046 0.000 1.096 87 F CA 1.055 59.021 58.000 -0.057 0.000 1.275 87 F CB 0.160 39.105 39.000 -0.090 0.000 1.008 87 F HN -0.010 nan 8.300 nan 0.000 0.480 88 Q N 0.804 120.572 119.800 -0.055 0.000 2.119 88 Q HA -0.203 4.136 4.340 -0.001 0.000 0.201 88 Q C 2.211 178.141 176.000 -0.117 0.000 0.972 88 Q CA 1.283 56.999 55.803 -0.146 0.000 0.847 88 Q CB -0.506 28.214 28.738 -0.030 0.000 0.903 88 Q HN 0.465 nan 8.270 nan 0.000 0.433 89 K N 0.397 120.764 120.400 -0.056 0.000 2.097 89 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 89 K C 1.919 178.479 176.600 -0.067 0.000 1.050 89 K CA 1.036 57.294 56.287 -0.048 0.000 0.938 89 K CB 0.043 32.531 32.500 -0.019 0.000 0.718 89 K HN 0.105 nan 8.250 nan 0.000 0.442 90 A N 1.829 124.604 122.820 -0.075 0.000 1.933 90 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 90 A C 2.069 179.581 177.584 -0.119 0.000 1.175 90 A CA 1.668 53.658 52.037 -0.078 0.000 0.628 90 A CB -0.429 18.537 19.000 -0.057 0.000 0.814 90 A HN 0.343 nan 8.150 nan 0.000 0.444 91 K N -0.452 119.835 120.400 -0.188 0.000 2.025 91 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 91 K C 1.267 177.786 176.600 -0.135 0.000 1.049 91 K CA 1.671 57.839 56.287 -0.198 0.000 0.933 91 K CB -0.270 32.061 32.500 -0.282 0.000 0.714 91 K HN 0.374 nan 8.250 nan 0.000 0.438 92 D N 1.100 121.431 120.400 -0.115 0.000 2.144 92 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 92 D C 1.468 177.723 176.300 -0.075 0.000 0.984 92 D CA 1.235 55.184 54.000 -0.086 0.000 0.834 92 D CB -0.258 40.501 40.800 -0.069 0.000 0.955 92 D HN 0.293 nan 8.370 nan 0.000 0.465 93 D N 0.346 120.704 120.400 -0.071 0.000 2.144 93 D HA -0.030 4.609 4.640 -0.001 0.000 0.200 93 D C 2.029 178.289 176.300 -0.067 0.000 0.978 93 D CA 1.165 55.129 54.000 -0.060 0.000 0.833 93 D CB -0.157 40.613 40.800 -0.050 0.000 0.961 93 D HN 0.114 nan 8.370 nan 0.000 0.470 94 A N 0.252 123.027 122.820 -0.076 0.000 1.877 94 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 94 A C 2.398 179.930 177.584 -0.087 0.000 1.186 94 A CA 1.256 53.245 52.037 -0.079 0.000 0.620 94 A CB -0.855 18.093 19.000 -0.087 0.000 0.822 94 A HN 0.136 nan 8.150 nan 0.000 0.443 95 V N 0.382 120.241 119.914 -0.092 0.000 2.343 95 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 95 V C 2.560 178.596 176.094 -0.096 0.000 1.051 95 V CA 2.437 64.679 62.300 -0.096 0.000 1.036 95 V CB -0.683 31.085 31.823 -0.091 0.000 0.654 95 V HN 0.695 nan 8.190 nan 0.000 0.451 96 K N -0.345 120.005 120.400 -0.083 0.000 2.057 96 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 96 K C 2.245 178.795 176.600 -0.084 0.000 1.049 96 K CA 1.672 57.913 56.287 -0.078 0.000 0.931 96 K CB -0.084 32.379 32.500 -0.063 0.000 0.714 96 K HN 0.544 nan 8.250 nan 0.000 0.440 97 Q N 0.146 119.898 119.800 -0.080 0.000 2.083 97 Q HA -0.085 4.255 4.340 -0.001 0.000 0.198 97 Q C 2.167 178.106 176.000 -0.100 0.000 0.969 97 Q CA 0.859 56.615 55.803 -0.079 0.000 0.838 97 Q CB 0.062 28.761 28.738 -0.066 0.000 0.900 97 Q HN 0.276 nan 8.270 nan 0.000 0.436 98 L N 0.687 121.843 121.223 -0.112 0.000 2.017 98 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 98 L C 2.668 179.417 176.870 -0.202 0.000 1.073 98 L CA 2.318 57.074 54.840 -0.140 0.000 0.745 98 L CB -1.533 40.449 42.059 -0.129 0.000 0.894 98 L HN 0.475 nan 8.230 nan 0.000 0.432 99 T N -3.324 111.111 114.554 -0.197 0.000 2.777 99 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 99 T C 1.899 176.453 174.700 -0.244 0.000 1.040 99 T CA 1.072 63.024 62.100 -0.246 0.000 1.141 99 T CB -0.895 67.862 68.868 -0.185 0.000 0.868 99 T HN 0.347 nan 8.240 nan 0.000 0.444 100 G N 0.983 109.682 108.800 -0.169 0.000 2.443 100 G HA2 0.149 4.108 3.960 -0.001 0.000 0.219 100 G HA3 0.149 4.108 3.960 -0.001 0.000 0.219 100 G C 1.653 176.462 174.900 -0.152 0.000 1.131 100 G CA 0.529 45.546 45.100 -0.138 0.000 0.775 100 G HN 0.654 nan 8.290 nan 0.000 0.547 101 G N 1.000 109.701 108.800 -0.164 0.000 2.422 101 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.218 101 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.218 101 G C 1.680 176.462 174.900 -0.198 0.000 1.140 101 G CA 0.625 45.637 45.100 -0.147 0.000 0.775 101 G HN 0.459 nan 8.290 nan 0.000 0.545 102 I N 0.084 120.452 120.570 -0.335 0.000 2.500 102 I HA -0.026 4.143 4.170 -0.001 0.000 0.252 102 I C 2.556 178.346 176.117 -0.545 0.000 1.142 102 I CA 0.776 61.775 61.300 -0.502 0.000 1.451 102 I CB -0.168 37.326 38.000 -0.844 0.000 1.093 102 I HN 0.179 nan 8.210 nan 0.000 0.430 103 E N 0.797 120.740 120.200 -0.429 0.000 2.106 103 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 103 E C 2.212 178.764 176.600 -0.080 0.000 0.984 103 E CA 0.735 56.972 56.400 -0.272 0.000 0.806 103 E CB 0.082 29.691 29.700 -0.151 0.000 0.750 103 E HN 0.288 nan 8.360 nan 0.000 0.458 104 L N 0.730 121.904 121.223 -0.081 0.000 2.093 104 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 104 L C 1.951 178.830 176.870 0.015 0.000 1.085 104 L CA 1.457 56.283 54.840 -0.024 0.000 0.755 104 L CB -0.473 41.563 42.059 -0.038 0.000 0.904 104 L HN 0.263 nan 8.230 nan 0.000 0.435 105 L N -1.824 119.406 121.223 0.011 0.000 2.156 105 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 105 L C 2.469 179.470 176.870 0.218 0.000 1.095 105 L CA 1.004 55.897 54.840 0.088 0.000 0.770 105 L CB -0.459 41.652 42.059 0.087 0.000 0.914 105 L HN 0.142 nan 8.230 nan 0.000 0.439 106 F N 0.226 120.140 119.950 -0.060 0.000 2.259 106 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 106 F C 2.485 178.263 175.800 -0.037 0.000 1.088 106 F CA 0.669 58.632 58.000 -0.060 0.000 1.358 106 F CB 0.073 39.009 39.000 -0.106 0.000 1.040 106 F HN -0.013 nan 8.300 nan 0.000 0.505 107 K N 0.218 120.715 120.400 0.162 0.000 2.155 107 K HA -0.156 4.163 4.320 -0.001 0.000 0.203 107 K C 1.950 178.579 176.600 0.049 0.000 1.052 107 K CA 0.776 57.111 56.287 0.081 0.000 0.948 107 K CB -0.103 32.433 32.500 0.060 0.000 0.728 107 K HN 0.130 nan 8.250 nan 0.000 0.448 108 K N 0.902 121.334 120.400 0.054 0.000 2.103 108 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 108 K C 1.268 177.884 176.600 0.026 0.000 1.052 108 K CA 0.980 57.288 56.287 0.035 0.000 0.945 108 K CB 0.173 32.695 32.500 0.037 0.000 0.722 108 K HN 0.089 nan 8.250 nan 0.000 0.443 109 N N 1.029 119.748 118.700 0.032 0.000 2.336 109 N HA -0.019 4.721 4.740 -0.001 0.000 0.189 109 N C -0.568 174.923 175.510 -0.032 0.000 1.113 109 N CA 0.344 53.396 53.050 0.003 0.000 0.858 109 N CB 0.558 39.051 38.487 0.010 0.000 0.970 109 N HN 0.011 nan 8.380 nan 0.000 0.471 110 K N -0.333 120.050 120.400 -0.028 0.000 3.125 110 K HA -0.109 4.211 4.320 -0.001 0.000 0.268 110 K C -0.819 175.713 176.600 -0.113 0.000 1.078 110 K CA 0.200 56.459 56.287 -0.046 0.000 0.775 110 K CB -2.057 30.427 32.500 -0.026 0.000 1.253 110 K HN -0.037 nan 8.250 nan 0.000 0.486 111 V N 0.609 120.399 119.914 -0.206 0.000 2.649 111 V HA 0.185 4.304 4.120 -0.001 0.000 0.292 111 V C 0.899 176.802 176.094 -0.319 0.000 1.055 111 V CA -0.327 61.731 62.300 -0.402 0.000 1.023 111 V CB 1.804 33.060 31.823 -0.946 0.000 0.992 111 V HN 0.297 nan 8.190 nan 0.000 0.480 112 T N 5.124 119.458 114.554 -0.367 0.000 2.891 112 T HA 0.221 4.570 4.350 -0.001 0.000 0.315 112 T C -0.490 173.952 174.700 -0.429 0.000 1.054 112 T CA -0.004 61.856 62.100 -0.400 0.000 0.958 112 T CB -0.412 68.149 68.868 -0.513 0.000 1.008 112 T HN 0.484 nan 8.240 nan 0.000 0.521 113 Y N 4.122 124.215 120.300 -0.344 0.000 2.436 113 Y HA 0.288 4.837 4.550 -0.001 0.000 0.343 113 Y C -0.937 174.787 175.900 -0.294 0.000 1.008 113 Y CA -2.112 55.896 58.100 -0.154 0.000 1.241 113 Y CB -0.100 38.441 38.460 0.136 0.000 1.153 113 Y HN 0.555 nan 8.280 nan 0.000 0.521 114 Y N 5.912 126.255 120.300 0.072 0.000 2.417 114 Y HA 0.307 4.856 4.550 -0.001 0.000 0.336 114 Y C 0.324 176.103 175.900 -0.201 0.000 0.961 114 Y CA -0.854 57.165 58.100 -0.135 0.000 1.215 114 Y CB 0.902 39.302 38.460 -0.100 0.000 1.120 114 Y HN 0.339 nan 8.280 nan 0.000 0.499 115 K N 3.755 124.021 120.400 -0.224 0.000 2.220 115 K HA 0.501 4.821 4.320 -0.001 0.000 0.283 115 K C 0.097 176.671 176.600 -0.042 0.000 1.098 115 K CA -0.239 55.923 56.287 -0.207 0.000 0.928 115 K CB 0.302 32.615 32.500 -0.312 0.000 1.214 115 K HN 0.920 nan 8.250 nan 0.000 0.442 116 G N 2.010 110.820 108.800 0.016 0.000 2.316 116 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.296 116 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.296 116 G C -1.766 173.154 174.900 0.032 0.000 1.399 116 G CA -1.051 44.062 45.100 0.020 0.000 0.833 116 G HN 0.517 nan 8.290 nan 0.000 0.565 117 N N -0.689 118.024 118.700 0.022 0.000 2.499 117 N HA 0.559 5.298 4.740 -0.001 0.000 0.281 117 N C 0.474 175.978 175.510 -0.009 0.000 1.098 117 N CA 0.468 53.531 53.050 0.022 0.000 0.979 117 N CB 1.072 39.576 38.487 0.029 0.000 1.121 117 N HN 0.810 nan 8.380 nan 0.000 0.466 118 G N 1.088 109.874 108.800 -0.023 0.000 2.371 118 G HA2 0.558 4.518 3.960 -0.001 0.000 0.326 118 G HA3 0.558 4.518 3.960 -0.001 0.000 0.326 118 G C -0.998 173.824 174.900 -0.130 0.000 1.127 118 G CA -0.297 44.752 45.100 -0.086 0.000 0.885 118 G HN 0.535 nan 8.290 nan 0.000 0.477 119 S N -0.463 115.129 115.700 -0.180 0.000 2.638 119 S HA 0.564 5.033 4.470 -0.001 0.000 0.274 119 S C -1.362 173.088 174.600 -0.250 0.000 1.157 119 S CA -0.553 57.544 58.200 -0.171 0.000 0.826 119 S CB 1.392 64.565 63.200 -0.045 0.000 1.139 119 S HN 0.438 nan 8.310 nan 0.000 0.474 120 F N 2.093 122.029 119.950 -0.023 0.000 2.411 120 F HA 0.349 4.875 4.527 -0.001 0.000 0.355 120 F C 1.737 177.517 175.800 -0.034 0.000 1.117 120 F CA -0.283 57.696 58.000 -0.035 0.000 1.139 120 F CB 0.856 39.830 39.000 -0.044 0.000 1.120 120 F HN 0.613 nan 8.300 nan 0.000 0.493 121 E N 2.085 122.365 120.200 0.132 0.000 2.008 121 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 121 E C -0.063 176.579 176.600 0.070 0.000 0.986 121 E CA 1.394 57.835 56.400 0.069 0.000 0.807 121 E CB -0.009 29.711 29.700 0.033 0.000 0.766 121 E HN 0.815 nan 8.360 nan 0.000 0.450 122 D N -2.157 118.286 120.400 0.072 0.000 2.744 122 D HA 0.076 4.715 4.640 -0.001 0.000 0.304 122 D C 0.404 176.701 176.300 -0.004 0.000 1.179 122 D CA -0.495 53.506 54.000 0.002 0.000 1.024 122 D CB 0.330 41.114 40.800 -0.027 0.000 1.453 122 D HN -0.234 nan 8.370 nan 0.000 0.529 123 E N -1.089 118.984 120.200 -0.212 0.000 2.204 123 E HA -0.093 4.257 4.350 -0.001 0.000 0.195 123 E C 1.911 178.538 176.600 0.046 0.000 0.990 123 E CA 2.149 58.357 56.400 -0.319 0.000 0.821 123 E CB -1.297 27.835 29.700 -0.946 0.000 0.750 123 E HN 0.672 nan 8.360 nan 0.000 0.477 124 T N 0.144 114.721 114.554 0.039 0.000 3.088 124 T HA 0.097 4.447 4.350 -0.001 0.000 0.259 124 T C 0.642 175.403 174.700 0.101 0.000 1.122 124 T CA 0.825 62.978 62.100 0.089 0.000 1.095 124 T CB -0.359 68.502 68.868 -0.011 0.000 0.930 124 T HN 0.286 nan 8.240 nan 0.000 0.508 125 K N -0.159 120.297 120.400 0.093 0.000 2.536 125 K HA 0.726 5.045 4.320 -0.001 0.000 0.269 125 K C -1.899 174.727 176.600 0.043 0.000 0.965 125 K CA -1.064 55.260 56.287 0.061 0.000 0.860 125 K CB 1.766 34.283 32.500 0.028 0.000 1.423 125 K HN -0.121 nan 8.250 nan 0.000 0.438 126 I N 1.234 121.793 120.570 -0.020 0.000 2.603 126 I HA 0.419 4.589 4.170 -0.001 0.000 0.300 126 I C -0.410 175.661 176.117 -0.077 0.000 1.017 126 I CA -0.717 60.523 61.300 -0.101 0.000 1.098 126 I CB 1.775 39.683 38.000 -0.153 0.000 1.279 126 I HN 0.722 nan 8.210 nan 0.000 0.437 127 R N 4.449 124.897 120.500 -0.088 0.000 2.393 127 R HA 0.602 4.942 4.340 -0.001 0.000 0.315 127 R C -1.698 174.554 176.300 -0.079 0.000 0.952 127 R CA -0.451 55.609 56.100 -0.067 0.000 0.842 127 R CB 1.595 31.870 30.300 -0.041 0.000 1.163 127 R HN 0.413 nan 8.270 nan 0.000 0.450 128 V N 4.914 124.777 119.914 -0.086 0.000 2.320 128 V HA 0.165 4.284 4.120 -0.001 0.000 0.265 128 V C 0.467 176.546 176.094 -0.025 0.000 1.048 128 V CA -0.570 61.679 62.300 -0.084 0.000 0.865 128 V CB 0.882 32.580 31.823 -0.208 0.000 1.043 128 V HN 0.917 nan 8.190 nan 0.000 0.474 129 T N 4.655 119.199 114.554 -0.016 0.000 2.910 129 T HA 0.429 4.778 4.350 -0.001 0.000 0.293 129 T C -2.240 172.466 174.700 0.010 0.000 1.015 129 T CA -1.811 60.288 62.100 -0.002 0.000 1.094 129 T CB 1.393 70.259 68.868 -0.004 0.000 0.968 129 T HN 0.457 nan 8.240 nan 0.000 0.521 130 P HA 0.255 nan 4.420 nan 0.000 0.268 130 P C 0.847 178.153 177.300 0.010 0.000 1.205 130 P CA -0.238 62.872 63.100 0.015 0.000 0.771 130 P CB 0.480 32.189 31.700 0.015 0.000 0.858 131 V N 1.800 121.719 119.914 0.009 0.000 2.561 131 V HA 0.250 4.370 4.120 -0.001 0.000 0.206 131 V C 1.361 177.460 176.094 0.008 0.000 1.143 131 V CA 2.400 64.706 62.300 0.010 0.000 1.198 131 V CB -1.230 30.599 31.823 0.010 0.000 0.784 131 V HN 0.622 nan 8.190 nan 0.000 0.494 132 D N -2.912 117.490 120.400 0.004 0.000 2.326 132 D HA 0.361 5.000 4.640 -0.001 0.000 0.095 132 D C 1.509 177.809 176.300 -0.000 0.000 1.442 132 D CA 0.727 54.729 54.000 0.003 0.000 1.342 132 D CB -0.096 40.708 40.800 0.005 0.000 2.455 132 D HN 1.226 nan 8.370 nan 0.000 0.200 133 G N 0.317 109.116 108.800 -0.001 0.000 3.496 133 G HA2 0.466 4.426 3.960 -0.001 0.000 0.273 133 G HA3 0.466 4.426 3.960 -0.001 0.000 0.273 133 G C -0.014 174.882 174.900 -0.007 0.000 1.279 133 G CA 0.069 45.166 45.100 -0.004 0.000 1.041 133 G HN 0.419 nan 8.290 nan 0.000 0.539 134 L N 1.402 122.620 121.223 -0.009 0.000 2.281 134 L HA 0.484 4.823 4.340 -0.001 0.000 0.285 134 L C 0.810 177.667 176.870 -0.022 0.000 1.074 134 L CA -0.228 54.602 54.840 -0.015 0.000 0.817 134 L CB 0.686 42.736 42.059 -0.016 0.000 1.168 134 L HN 0.266 nan 8.230 nan 0.000 0.434 135 E N 3.681 123.866 120.200 -0.025 0.000 1.774 135 E HA 0.448 4.797 4.350 -0.001 0.000 0.265 135 E C 0.962 177.535 176.600 -0.045 0.000 1.207 135 E CA 0.232 56.616 56.400 -0.028 0.000 1.054 135 E CB -0.728 28.959 29.700 -0.023 0.000 1.074 135 E HN 1.053 nan 8.360 nan 0.000 0.433 136 G N 0.572 109.347 108.800 -0.042 0.000 2.148 136 G HA2 0.202 4.162 3.960 -0.001 0.000 0.120 136 G HA3 0.202 4.162 3.960 -0.001 0.000 0.120 136 G C 0.725 175.591 174.900 -0.056 0.000 1.034 136 G CA 0.232 45.297 45.100 -0.058 0.000 0.710 136 G HN 1.481 nan 8.290 nan 0.000 0.495 137 T N 0.552 115.087 114.554 -0.032 0.000 2.933 137 T HA 0.691 5.040 4.350 -0.001 0.000 0.263 137 T C 1.357 176.067 174.700 0.018 0.000 0.925 137 T CA 0.690 62.782 62.100 -0.014 0.000 1.156 137 T CB -0.169 68.695 68.868 -0.006 0.000 0.916 137 T HN 2.028 nan 8.240 nan 0.000 0.601 138 V N 2.289 122.226 119.914 0.038 0.000 3.142 138 V HA 0.208 4.328 4.120 -0.001 0.000 0.258 138 V C 2.009 178.183 176.094 0.135 0.000 0.964 138 V CA 2.083 64.452 62.300 0.114 0.000 1.132 138 V CB -2.587 29.311 31.823 0.125 0.000 0.769 138 V HN 1.584 nan 8.190 nan 0.000 0.452 139 K N 3.437 123.894 120.400 0.095 0.000 2.582 139 K HA -0.287 4.033 4.320 -0.001 0.000 0.194 139 K C 0.792 177.403 176.600 0.018 0.000 0.771 139 K CA 3.527 59.844 56.287 0.050 0.000 1.030 139 K CB -1.042 31.488 32.500 0.051 0.000 1.289 139 K HN 2.100 nan 8.250 nan 0.000 0.598 140 E N -0.350 119.846 120.200 -0.007 0.000 2.446 140 E HA 0.549 4.898 4.350 -0.001 0.000 0.276 140 E C -1.099 175.445 176.600 -0.093 0.000 0.969 140 E CA -0.727 55.645 56.400 -0.047 0.000 0.800 140 E CB 0.559 30.217 29.700 -0.070 0.000 1.341 140 E HN 0.301 nan 8.360 nan 0.000 0.460 141 D N 1.003 121.353 120.400 -0.083 0.000 2.667 141 D HA -0.023 4.617 4.640 -0.001 0.000 0.226 141 D C -0.406 175.762 176.300 -0.220 0.000 1.137 141 D CA 0.891 54.839 54.000 -0.087 0.000 0.855 141 D CB 0.140 40.897 40.800 -0.071 0.000 1.194 141 D HN 0.314 nan 8.370 nan 0.000 0.492 142 H N 1.095 120.083 119.070 -0.136 0.000 2.572 142 H HA 0.491 5.046 4.556 -0.001 0.000 0.359 142 H C -0.211 175.024 175.328 -0.153 0.000 1.134 142 H CA -0.657 55.287 56.048 -0.174 0.000 1.187 142 H CB 1.411 30.972 29.762 -0.335 0.000 1.597 142 H HN 0.179 nan 8.280 nan 0.000 0.524 143 I N 4.626 125.188 120.570 -0.014 0.000 2.437 143 I HA 0.056 4.225 4.170 -0.001 0.000 0.279 143 I C -0.822 175.288 176.117 -0.013 0.000 1.028 143 I CA -0.681 60.603 61.300 -0.025 0.000 1.142 143 I CB 1.121 39.102 38.000 -0.031 0.000 1.266 143 I HN 0.141 nan 8.210 nan 0.000 0.461 144 L N 4.855 126.071 121.223 -0.013 0.000 2.278 144 L HA 0.259 4.598 4.340 -0.001 0.000 0.287 144 L C 0.098 176.983 176.870 0.025 0.000 1.072 144 L CA -0.125 54.728 54.840 0.021 0.000 0.819 144 L CB 0.345 42.456 42.059 0.085 0.000 1.176 144 L HN 0.525 nan 8.230 nan 0.000 0.435 145 D N 3.274 123.682 120.400 0.013 0.000 2.374 145 D HA 0.345 4.984 4.640 -0.001 0.000 0.240 145 D C -0.319 176.005 176.300 0.040 0.000 1.229 145 D CA -0.157 53.853 54.000 0.018 0.000 0.895 145 D CB 0.677 41.477 40.800 -0.001 0.000 1.046 145 D HN 0.328 nan 8.370 nan 0.000 0.498 146 V N 1.512 121.464 119.914 0.063 0.000 2.628 146 V HA 0.437 4.557 4.120 -0.001 0.000 0.306 146 V C 1.051 177.201 176.094 0.094 0.000 1.045 146 V CA -0.795 61.556 62.300 0.084 0.000 0.905 146 V CB 1.997 33.874 31.823 0.089 0.000 0.997 146 V HN 0.350 nan 8.190 nan 0.000 0.436 147 K N 1.595 122.041 120.400 0.077 0.000 2.116 147 K HA 0.180 4.500 4.320 -0.001 0.000 0.203 147 K C 0.276 176.966 176.600 0.150 0.000 1.052 147 K CA 0.912 57.242 56.287 0.071 0.000 0.952 147 K CB 0.084 32.608 32.500 0.041 0.000 0.729 147 K HN 0.739 nan 8.250 nan 0.000 0.446 148 N N 0.440 119.197 118.700 0.095 0.000 2.260 148 N HA 0.341 5.081 4.740 -0.001 0.000 0.293 148 N C -1.246 174.272 175.510 0.013 0.000 1.058 148 N CA -0.424 52.670 53.050 0.073 0.000 0.824 148 N CB 2.418 40.869 38.487 -0.060 0.000 1.551 148 N HN -0.082 nan 8.380 nan 0.000 0.475 149 I N 2.630 123.190 120.570 -0.016 0.000 2.406 149 I HA 0.474 4.643 4.170 -0.001 0.000 0.290 149 I C -0.245 175.853 176.117 -0.032 0.000 0.999 149 I CA -0.587 60.696 61.300 -0.029 0.000 1.124 149 I CB 1.803 39.807 38.000 0.007 0.000 1.289 149 I HN 0.269 nan 8.210 nan 0.000 0.441 150 I N 6.464 127.009 120.570 -0.043 0.000 2.378 150 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 150 I C -0.527 175.571 176.117 -0.033 0.000 0.992 150 I CA -0.909 60.365 61.300 -0.043 0.000 1.154 150 I CB 2.166 40.123 38.000 -0.071 0.000 1.315 150 I HN 0.192 nan 8.210 nan 0.000 0.448 151 V N 6.113 126.020 119.914 -0.011 0.000 2.311 151 V HA 0.407 4.527 4.120 -0.001 0.000 0.275 151 V C 0.602 176.686 176.094 -0.017 0.000 1.022 151 V CA -0.266 62.038 62.300 0.006 0.000 0.830 151 V CB 1.168 33.036 31.823 0.076 0.000 1.012 151 V HN 0.875 nan 8.190 nan 0.000 0.452 152 A N 2.880 125.690 122.820 -0.016 0.000 2.985 152 A HA 0.342 4.661 4.320 -0.001 0.000 0.303 152 A C 1.475 179.068 177.584 0.015 0.000 1.048 152 A CA 0.306 52.332 52.037 -0.019 0.000 1.016 152 A CB -0.112 18.868 19.000 -0.034 0.000 1.118 152 A HN 0.807 nan 8.150 nan 0.000 0.529 153 T N -3.342 111.237 114.554 0.042 0.000 3.051 153 T HA 0.334 4.683 4.350 -0.001 0.000 0.269 153 T C 1.537 176.296 174.700 0.099 0.000 1.127 153 T CA 1.246 63.403 62.100 0.095 0.000 1.107 153 T CB -0.377 68.579 68.868 0.146 0.000 0.898 153 T HN 1.901 nan 8.240 nan 0.000 0.517 154 G N 1.524 110.358 108.800 0.057 0.000 2.531 154 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.274 154 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.274 154 G C 0.085 175.025 174.900 0.068 0.000 1.159 154 G CA 0.735 45.858 45.100 0.037 0.000 0.969 154 G HN 1.690 nan 8.290 nan 0.000 0.554 155 S N -0.528 115.195 115.700 0.037 0.000 2.705 155 S HA 0.805 5.274 4.470 -0.001 0.000 0.280 155 S C -0.857 173.743 174.600 0.000 0.000 1.174 155 S CA 0.392 58.627 58.200 0.058 0.000 0.823 155 S CB 2.377 65.602 63.200 0.041 0.000 1.162 155 S HN 1.917 nan 8.310 nan 0.000 0.487 156 E N -0.515 119.714 120.200 0.048 0.000 2.412 156 E HA 0.622 4.972 4.350 -0.001 0.000 0.279 156 E C -1.466 175.164 176.600 0.049 0.000 0.984 156 E CA -1.318 55.096 56.400 0.024 0.000 0.788 156 E CB 1.409 31.172 29.700 0.105 0.000 1.277 156 E HN 0.427 nan 8.360 nan 0.000 0.455 157 V N 1.622 121.558 119.914 0.037 0.000 2.655 157 V HA 0.078 4.197 4.120 -0.001 0.000 0.300 157 V C 0.179 176.311 176.094 0.064 0.000 1.044 157 V CA 0.168 62.497 62.300 0.049 0.000 1.095 157 V CB 0.956 32.804 31.823 0.041 0.000 0.952 157 V HN 0.728 nan 8.190 nan 0.000 0.485 158 T N 8.063 122.659 114.554 0.069 0.000 2.727 158 T HA 0.223 4.573 4.350 -0.001 0.000 0.295 158 T C -2.002 172.748 174.700 0.084 0.000 0.915 158 T CA -0.557 61.585 62.100 0.070 0.000 1.066 158 T CB 0.583 69.492 68.868 0.069 0.000 0.891 158 T HN 0.611 nan 8.240 nan 0.000 0.516 159 P HA 0.197 nan 4.420 nan 0.000 0.276 159 P C -0.608 176.758 177.300 0.110 0.000 1.230 159 P CA -0.563 62.591 63.100 0.090 0.000 0.776 159 P CB 0.522 32.259 31.700 0.061 0.000 0.888 160 F N 6.299 126.252 119.950 0.005 0.000 2.445 160 F HA 0.246 4.773 4.527 -0.000 0.000 0.359 160 F C -1.586 174.212 175.800 -0.004 0.000 1.101 160 F CA -2.343 55.656 58.000 -0.002 0.000 1.177 160 F CB 0.543 39.544 39.000 0.001 0.000 1.110 160 F HN 0.214 nan 8.300 nan 0.000 0.522 161 P HA 0.188 nan 4.420 nan 0.000 0.265 161 P C 0.368 177.634 177.300 -0.056 0.000 1.222 161 P CA 0.704 63.710 63.100 -0.157 0.000 0.767 161 P CB 0.778 32.339 31.700 -0.231 0.000 0.801 162 G N 3.174 111.992 108.800 0.030 0.000 2.184 162 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.206 162 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.206 162 G C -0.137 174.828 174.900 0.107 0.000 0.995 162 G CA -0.481 44.659 45.100 0.066 0.000 0.651 162 G HN 0.485 nan 8.290 nan 0.000 0.511 163 I N 1.442 122.097 120.570 0.141 0.000 2.389 163 I HA 0.401 4.570 4.170 -0.001 0.000 0.288 163 I C -0.081 176.083 176.117 0.079 0.000 0.999 163 I CA -1.333 60.038 61.300 0.120 0.000 1.129 163 I CB 1.447 39.542 38.000 0.158 0.000 1.288 163 I HN -0.004 nan 8.210 nan 0.000 0.444 164 E N 6.445 126.675 120.200 0.050 0.000 2.029 164 E HA 0.256 4.606 4.350 -0.001 0.000 0.276 164 E C -0.147 176.471 176.600 0.029 0.000 1.163 164 E CA -0.225 56.196 56.400 0.035 0.000 0.909 164 E CB 0.983 30.697 29.700 0.024 0.000 1.046 164 E HN 0.455 nan 8.360 nan 0.000 0.406 165 I N 5.159 125.748 120.570 0.032 0.000 2.293 165 I HA -0.026 4.144 4.170 -0.001 0.000 0.299 165 I C 0.628 176.754 176.117 0.015 0.000 1.153 165 I CA -0.108 61.207 61.300 0.024 0.000 1.302 165 I CB -0.088 37.932 38.000 0.033 0.000 1.460 165 I HN 0.250 nan 8.210 nan 0.000 0.552 166 D N 5.326 125.731 120.400 0.008 0.000 2.198 166 D HA 0.090 4.729 4.640 -0.001 0.000 0.245 166 D C 0.047 176.346 176.300 -0.003 0.000 1.079 166 D CA -0.622 53.380 54.000 0.003 0.000 0.854 166 D CB 1.977 42.777 40.800 0.001 0.000 1.148 166 D HN 0.211 nan 8.370 nan 0.000 0.456 167 E N 0.983 121.181 120.200 -0.003 0.000 2.705 167 E HA 0.011 4.360 4.350 -0.001 0.000 0.272 167 E C 0.334 176.926 176.600 -0.013 0.000 1.528 167 E CA 0.256 56.652 56.400 -0.007 0.000 1.750 167 E CB -0.063 29.635 29.700 -0.005 0.000 1.439 167 E HN 0.665 nan 8.360 nan 0.000 0.449 168 E N -0.938 119.252 120.200 -0.017 0.000 3.590 168 E HA 0.073 4.423 4.350 -0.001 0.000 0.223 168 E C 0.977 177.558 176.600 -0.032 0.000 1.195 168 E CA -0.045 56.342 56.400 -0.021 0.000 1.670 168 E CB 0.356 30.047 29.700 -0.015 0.000 1.578 168 E HN -0.080 nan 8.360 nan 0.000 0.763 169 K N 0.119 120.502 120.400 -0.028 0.000 2.367 169 K HA 0.341 4.660 4.320 -0.001 0.000 0.198 169 K C 0.546 177.124 176.600 -0.037 0.000 1.132 169 K CA 0.263 56.528 56.287 -0.035 0.000 0.941 169 K CB 1.127 33.611 32.500 -0.027 0.000 1.052 169 K HN 0.169 nan 8.250 nan 0.000 0.507 170 I N 3.464 124.018 120.570 -0.025 0.000 2.479 170 I HA 0.105 4.274 4.170 -0.001 0.000 0.279 170 I C 0.024 176.130 176.117 -0.018 0.000 1.102 170 I CA -0.814 60.472 61.300 -0.023 0.000 1.196 170 I CB 1.075 39.069 38.000 -0.010 0.000 1.427 170 I HN -0.255 nan 8.210 nan 0.000 0.503 171 V N 2.102 121.999 119.914 -0.029 0.000 3.036 171 V HA 0.658 4.778 4.120 -0.001 0.000 0.308 171 V C 0.593 176.681 176.094 -0.010 0.000 1.070 171 V CA -0.301 61.986 62.300 -0.021 0.000 1.056 171 V CB 1.396 33.197 31.823 -0.036 0.000 1.084 171 V HN 0.651 nan 8.190 nan 0.000 0.471 172 S N 1.240 116.941 115.700 0.002 0.000 2.713 172 S HA 0.392 4.862 4.470 -0.001 0.000 0.296 172 S C 1.454 176.064 174.600 0.017 0.000 1.114 172 S CA 0.067 58.276 58.200 0.014 0.000 0.997 172 S CB 0.906 64.118 63.200 0.020 0.000 1.249 172 S HN 1.608 nan 8.310 nan 0.000 0.534 173 S N 0.758 116.474 115.700 0.026 0.000 2.370 173 S HA -0.186 4.284 4.470 -0.001 0.000 0.226 173 S C 2.072 176.687 174.600 0.026 0.000 1.033 173 S CA 1.911 60.131 58.200 0.033 0.000 1.011 173 S CB -2.069 61.153 63.200 0.036 0.000 0.852 173 S HN 1.063 nan 8.310 nan 0.000 0.457 174 T N -0.314 114.247 114.554 0.012 0.000 2.759 174 T HA 0.025 4.374 4.350 -0.001 0.000 0.269 174 T C 1.989 176.692 174.700 0.005 0.000 1.042 174 T CA 1.388 63.489 62.100 0.001 0.000 1.140 174 T CB -1.411 67.451 68.868 -0.009 0.000 0.864 174 T HN 0.507 nan 8.240 nan 0.000 0.455 175 G N 1.386 110.189 108.800 0.006 0.000 2.414 175 G HA2 0.113 4.072 3.960 -0.001 0.000 0.215 175 G HA3 0.113 4.072 3.960 -0.001 0.000 0.215 175 G C 1.950 176.855 174.900 0.008 0.000 1.188 175 G CA 0.724 45.824 45.100 0.000 0.000 0.783 175 G HN 0.751 nan 8.290 nan 0.000 0.537 176 A N 0.104 122.933 122.820 0.016 0.000 2.070 176 A HA 0.127 4.446 4.320 -0.001 0.000 0.220 176 A C 2.264 179.942 177.584 0.156 0.000 1.159 176 A CA 0.973 53.039 52.037 0.048 0.000 0.656 176 A CB -0.243 18.793 19.000 0.060 0.000 0.800 176 A HN 0.306 nan 8.150 nan 0.000 0.453 177 L N -0.510 120.766 121.223 0.089 0.000 2.109 177 L HA 0.013 4.353 4.340 -0.001 0.000 0.207 177 L C 1.731 178.626 176.870 0.043 0.000 1.086 177 L CA 1.908 56.785 54.840 0.060 0.000 0.760 177 L CB -0.915 41.149 42.059 0.008 0.000 0.910 177 L HN 0.304 nan 8.230 nan 0.000 0.437 178 S N -0.633 115.090 115.700 0.038 0.000 2.575 178 S HA 0.198 4.667 4.470 -0.001 0.000 0.237 178 S C 0.385 175.013 174.600 0.048 0.000 0.975 178 S CA -0.547 57.668 58.200 0.024 0.000 0.960 178 S CB 0.108 63.307 63.200 -0.000 0.000 0.822 178 S HN 0.030 nan 8.310 nan 0.000 0.472 179 L N 2.881 124.156 121.223 0.088 0.000 2.615 179 L HA 0.076 4.415 4.340 -0.001 0.000 0.271 179 L C 1.228 178.163 176.870 0.109 0.000 1.183 179 L CA 0.755 55.639 54.840 0.073 0.000 0.933 179 L CB 0.262 42.345 42.059 0.039 0.000 1.199 179 L HN 0.097 nan 8.230 nan 0.000 0.487 180 K N 2.508 122.943 120.400 0.059 0.000 2.366 180 K HA 0.061 4.380 4.320 -0.001 0.000 0.198 180 K C -0.115 176.521 176.600 0.061 0.000 1.044 180 K CA 0.720 57.042 56.287 0.058 0.000 0.973 180 K CB 0.218 32.735 32.500 0.029 0.000 0.767 180 K HN 0.620 nan 8.250 nan 0.000 0.475 181 E N 0.623 120.853 120.200 0.050 0.000 2.340 181 E HA 0.253 4.603 4.350 -0.001 0.000 0.273 181 E C -0.968 175.659 176.600 0.045 0.000 0.891 181 E CA -0.771 55.651 56.400 0.038 0.000 0.757 181 E CB 2.052 31.756 29.700 0.007 0.000 1.231 181 E HN -0.106 nan 8.360 nan 0.000 0.439 182 I N 3.812 124.416 120.570 0.056 0.000 2.436 182 I HA 0.141 4.311 4.170 -0.001 0.000 0.289 182 I C -1.763 174.352 176.117 -0.004 0.000 1.083 182 I CA -2.244 59.105 61.300 0.082 0.000 1.372 182 I CB -0.720 37.326 38.000 0.078 0.000 1.408 182 I HN 0.236 nan 8.210 nan 0.000 0.516 183 P HA 0.171 nan 4.420 nan 0.000 0.271 183 P C 0.228 177.501 177.300 -0.045 0.000 1.218 183 P CA -0.412 62.640 63.100 -0.080 0.000 0.780 183 P CB 1.303 32.916 31.700 -0.145 0.000 0.901 184 K N 1.190 121.569 120.400 -0.036 0.000 2.097 184 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 184 K C 0.872 177.456 176.600 -0.028 0.000 1.050 184 K CA 1.416 57.689 56.287 -0.024 0.000 0.938 184 K CB -0.015 32.473 32.500 -0.020 0.000 0.718 184 K HN 0.475 nan 8.250 nan 0.000 0.442 185 R N -0.512 119.962 120.500 -0.043 0.000 2.744 185 R HA 0.483 4.822 4.340 -0.001 0.000 0.279 185 R C -1.286 174.971 176.300 -0.071 0.000 0.977 185 R CA -0.647 55.423 56.100 -0.048 0.000 0.906 185 R CB 1.929 32.203 30.300 -0.044 0.000 1.197 185 R HN -0.072 nan 8.270 nan 0.000 0.463 186 L N 1.983 123.162 121.223 -0.073 0.000 2.457 186 L HA 0.402 4.741 4.340 -0.001 0.000 0.266 186 L C -1.225 175.596 176.870 -0.081 0.000 0.979 186 L CA -0.320 54.464 54.840 -0.094 0.000 0.857 186 L CB 2.225 44.221 42.059 -0.105 0.000 1.213 186 L HN 0.689 nan 8.230 nan 0.000 0.418 187 T N 5.443 119.949 114.554 -0.080 0.000 2.767 187 T HA 0.526 4.876 4.350 -0.001 0.000 0.288 187 T C 0.048 174.702 174.700 -0.077 0.000 0.963 187 T CA -0.086 61.967 62.100 -0.078 0.000 1.019 187 T CB 1.021 69.845 68.868 -0.073 0.000 0.923 187 T HN 0.331 nan 8.240 nan 0.000 0.468 188 I N 3.859 124.386 120.570 -0.071 0.000 2.412 188 I HA 0.436 4.606 4.170 -0.001 0.000 0.296 188 I C -0.332 175.751 176.117 -0.057 0.000 0.987 188 I CA -0.877 60.392 61.300 -0.052 0.000 1.180 188 I CB 1.626 39.609 38.000 -0.028 0.000 1.340 188 I HN 0.363 nan 8.210 nan 0.000 0.455 189 I N 5.748 126.276 120.570 -0.071 0.000 2.464 189 I HA 0.613 4.782 4.170 -0.001 0.000 0.277 189 I C -0.207 175.892 176.117 -0.030 0.000 1.040 189 I CA -0.079 61.164 61.300 -0.096 0.000 1.153 189 I CB 0.487 38.337 38.000 -0.251 0.000 1.274 189 I HN 0.764 nan 8.210 nan 0.000 0.469 190 G N 4.340 113.155 108.800 0.025 0.000 2.400 190 G HA2 0.049 4.008 3.960 -0.001 0.000 0.199 190 G HA3 0.049 4.008 3.960 -0.001 0.000 0.199 190 G C 0.248 175.203 174.900 0.093 0.000 1.383 190 G CA -0.347 44.797 45.100 0.073 0.000 1.117 190 G HN 0.801 nan 8.290 nan 0.000 0.621 191 G N 0.430 109.300 108.800 0.117 0.000 3.181 191 G HA2 0.510 4.470 3.960 -0.001 0.000 0.219 191 G HA3 0.510 4.470 3.960 -0.001 0.000 0.219 191 G C 1.102 176.079 174.900 0.127 0.000 1.182 191 G CA 1.045 46.230 45.100 0.141 0.000 0.791 191 G HN 1.144 nan 8.290 nan 0.000 0.537 192 G N 0.259 109.132 108.800 0.123 0.000 2.525 192 G HA2 0.277 4.236 3.960 -0.001 0.000 0.276 192 G HA3 0.277 4.236 3.960 -0.001 0.000 0.276 192 G C 1.138 176.125 174.900 0.145 0.000 1.388 192 G CA -0.494 44.685 45.100 0.133 0.000 1.050 192 G HN -0.049 nan 8.290 nan 0.000 0.520 193 I N -0.332 120.338 120.570 0.166 0.000 2.179 193 I HA -0.107 4.062 4.170 -0.001 0.000 0.242 193 I C 2.819 179.028 176.117 0.153 0.000 1.088 193 I CA 0.953 62.361 61.300 0.180 0.000 1.357 193 I CB -1.058 37.059 38.000 0.195 0.000 1.051 193 I HN 0.270 nan 8.210 nan 0.000 0.409 194 I N 1.245 121.893 120.570 0.130 0.000 2.142 194 I HA -0.183 3.987 4.170 -0.001 0.000 0.240 194 I C 2.724 178.906 176.117 0.108 0.000 1.078 194 I CA 1.841 63.207 61.300 0.111 0.000 1.343 194 I CB -1.153 36.900 38.000 0.090 0.000 1.046 194 I HN 0.181 nan 8.210 nan 0.000 0.405 195 G N -0.046 108.816 108.800 0.103 0.000 2.422 195 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.218 195 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.218 195 G C 1.573 176.534 174.900 0.102 0.000 1.140 195 G CA 0.426 45.582 45.100 0.092 0.000 0.775 195 G HN 0.201 nan 8.290 nan 0.000 0.545 196 L N 0.539 121.835 121.223 0.122 0.000 2.109 196 L HA 0.113 4.453 4.340 -0.001 0.000 0.207 196 L C 2.683 179.632 176.870 0.132 0.000 1.086 196 L CA 1.290 56.209 54.840 0.131 0.000 0.760 196 L CB -0.682 41.464 42.059 0.145 0.000 0.910 196 L HN 0.311 nan 8.230 nan 0.000 0.437 197 E N -1.533 118.752 120.200 0.142 0.000 2.106 197 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 197 E C 2.068 178.743 176.600 0.126 0.000 0.984 197 E CA 1.020 57.506 56.400 0.144 0.000 0.806 197 E CB -0.131 29.662 29.700 0.153 0.000 0.750 197 E HN 0.247 nan 8.360 nan 0.000 0.458 198 M N -0.073 119.606 119.600 0.131 0.000 2.319 198 M HA -0.001 4.478 4.480 -0.001 0.000 0.265 198 M C 1.962 178.388 176.300 0.210 0.000 1.068 198 M CA 1.005 56.409 55.300 0.173 0.000 1.118 198 M CB -0.146 32.553 32.600 0.164 0.000 1.395 198 M HN 0.139 nan 8.290 nan 0.000 0.435 199 G N -1.796 107.086 108.800 0.136 0.000 2.403 199 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 199 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 199 G C 1.591 176.546 174.900 0.092 0.000 1.154 199 G CA 0.879 46.038 45.100 0.098 0.000 0.784 199 G HN 0.474 nan 8.290 nan 0.000 0.538 200 S N 0.153 115.909 115.700 0.094 0.000 2.368 200 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 200 S C 2.536 177.159 174.600 0.040 0.000 1.029 200 S CA 1.085 59.333 58.200 0.079 0.000 0.988 200 S CB -0.283 62.988 63.200 0.117 0.000 0.838 200 S HN 0.176 nan 8.310 nan 0.000 0.462 201 V N 0.520 120.446 119.914 0.021 0.000 2.231 201 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 201 V C 1.902 177.862 176.094 -0.224 0.000 1.054 201 V CA 1.887 64.123 62.300 -0.107 0.000 1.015 201 V CB -0.815 30.878 31.823 -0.218 0.000 0.638 201 V HN 0.532 nan 8.190 nan 0.000 0.444 202 Y N 0.735 121.060 120.300 0.042 0.000 2.457 202 Y HA -0.116 4.434 4.550 -0.001 0.000 0.292 202 Y C 2.765 178.655 175.900 -0.015 0.000 1.125 202 Y CA 0.996 59.100 58.100 0.007 0.000 1.254 202 Y CB -0.266 38.198 38.460 0.006 0.000 1.012 202 Y HN 0.397 nan 8.280 nan 0.000 0.555 203 S N 0.218 115.976 115.700 0.096 0.000 2.402 203 S HA -0.151 4.319 4.470 -0.001 0.000 0.229 203 S C 1.873 176.470 174.600 -0.005 0.000 1.021 203 S CA 0.703 58.924 58.200 0.035 0.000 0.974 203 S CB -0.286 62.919 63.200 0.008 0.000 0.800 203 S HN 0.394 nan 8.310 nan 0.000 0.484 204 R N -0.003 120.472 120.500 -0.042 0.000 2.148 204 R HA 0.163 4.503 4.340 -0.001 0.000 0.223 204 R C 1.499 177.848 176.300 0.082 0.000 1.088 204 R CA 0.751 56.810 56.100 -0.067 0.000 0.985 204 R CB -0.369 29.885 30.300 -0.078 0.000 0.880 204 R HN 0.336 nan 8.270 nan 0.000 0.451 205 L N -1.617 119.601 121.223 -0.008 0.000 2.307 205 L HA 0.167 4.506 4.340 -0.001 0.000 0.211 205 L C 1.556 178.413 176.870 -0.022 0.000 1.099 205 L CA 1.603 56.383 54.840 -0.100 0.000 0.816 205 L CB 0.226 42.119 42.059 -0.276 0.000 0.952 205 L HN 0.427 nan 8.230 nan 0.000 0.455 206 G N -2.782 106.039 108.800 0.034 0.000 3.509 206 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.220 206 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.220 206 G C 0.241 175.162 174.900 0.035 0.000 0.951 206 G CA 0.015 45.132 45.100 0.029 0.000 0.844 206 G HN 0.159 nan 8.290 nan 0.000 0.568 207 S N 0.852 116.591 115.700 0.065 0.000 2.565 207 S HA 0.516 4.986 4.470 -0.001 0.000 0.276 207 S C 0.071 174.683 174.600 0.020 0.000 1.326 207 S CA -0.137 58.089 58.200 0.043 0.000 1.045 207 S CB 1.817 65.057 63.200 0.067 0.000 0.918 207 S HN 0.370 nan 8.310 nan 0.000 0.505 208 K N 3.283 123.680 120.400 -0.005 0.000 2.250 208 K HA 0.320 4.639 4.320 -0.001 0.000 0.280 208 K C -1.062 175.514 176.600 -0.040 0.000 1.098 208 K CA -0.338 55.938 56.287 -0.020 0.000 0.916 208 K CB -0.272 32.216 32.500 -0.021 0.000 1.209 208 K HN 0.346 nan 8.250 nan 0.000 0.461 209 V N 4.006 123.891 119.914 -0.050 0.000 2.649 209 V HA 0.363 4.482 4.120 -0.001 0.000 0.292 209 V C -0.024 175.984 176.094 -0.143 0.000 1.055 209 V CA -0.355 61.895 62.300 -0.082 0.000 1.023 209 V CB 1.583 33.366 31.823 -0.068 0.000 0.992 209 V HN 0.815 nan 8.190 nan 0.000 0.480 210 T N 3.907 118.372 114.554 -0.147 0.000 2.949 210 T HA 0.452 4.802 4.350 -0.001 0.000 0.300 210 T C -0.533 174.061 174.700 -0.176 0.000 0.988 210 T CA -0.329 61.666 62.100 -0.177 0.000 0.993 210 T CB 1.467 70.271 68.868 -0.107 0.000 0.984 210 T HN 0.332 nan 8.240 nan 0.000 0.442 211 V N 3.891 123.648 119.914 -0.262 0.000 2.481 211 V HA 0.565 4.685 4.120 -0.001 0.000 0.286 211 V C -0.094 175.984 176.094 -0.028 0.000 1.042 211 V CA -0.639 61.578 62.300 -0.138 0.000 0.928 211 V CB 1.764 33.494 31.823 -0.154 0.000 0.986 211 V HN 0.672 nan 8.190 nan 0.000 0.462 212 V N 3.756 123.674 119.914 0.007 0.000 2.444 212 V HA 0.611 4.731 4.120 -0.001 0.000 0.294 212 V C -0.523 175.612 176.094 0.068 0.000 1.022 212 V CA -0.504 61.815 62.300 0.031 0.000 0.850 212 V CB 1.735 33.547 31.823 -0.018 0.000 0.992 212 V HN 0.963 nan 8.190 nan 0.000 0.426 213 E N 2.780 123.042 120.200 0.104 0.000 2.275 213 E HA 0.395 4.744 4.350 -0.001 0.000 0.270 213 E C -0.038 176.648 176.600 0.143 0.000 0.882 213 E CA -0.701 55.778 56.400 0.132 0.000 0.758 213 E CB 1.515 31.288 29.700 0.122 0.000 1.195 213 E HN 0.374 nan 8.360 nan 0.000 0.419 214 F N 4.106 124.093 119.950 0.061 0.000 2.095 214 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 214 F C 0.971 176.800 175.800 0.049 0.000 1.104 214 F CA 1.818 59.857 58.000 0.065 0.000 1.232 214 F CB 0.003 39.057 39.000 0.090 0.000 0.987 214 F HN 0.634 nan 8.300 nan 0.000 0.475 215 Q N 1.084 120.809 119.800 -0.126 0.000 2.317 215 Q HA 0.244 4.583 4.340 -0.001 0.000 0.229 215 Q C -2.326 173.585 176.000 -0.148 0.000 0.984 215 Q CA -1.821 53.841 55.803 -0.235 0.000 0.911 215 Q CB 0.391 29.111 28.738 -0.031 0.000 1.217 215 Q HN 0.048 nan 8.270 nan 0.000 0.501 216 P HA -0.016 nan 4.420 nan 0.000 0.256 216 P C -1.012 176.233 177.300 -0.091 0.000 1.335 216 P CA 0.691 63.726 63.100 -0.108 0.000 0.808 216 P CB 0.166 31.802 31.700 -0.107 0.000 1.305 217 Q N 0.603 120.356 119.800 -0.079 0.000 2.320 217 Q HA 0.386 4.726 4.340 -0.001 0.000 0.272 217 Q C -0.997 174.959 176.000 -0.073 0.000 1.023 217 Q CA -1.012 54.736 55.803 -0.092 0.000 0.855 217 Q CB 1.908 30.599 28.738 -0.080 0.000 1.367 217 Q HN 0.015 nan 8.270 nan 0.000 0.406 218 I N -0.523 119.976 120.570 -0.118 0.000 2.677 218 I HA 0.752 4.922 4.170 -0.001 0.000 0.305 218 I C 0.908 176.995 176.117 -0.050 0.000 0.988 218 I CA 0.078 61.335 61.300 -0.072 0.000 1.260 218 I CB 1.268 39.187 38.000 -0.135 0.000 1.410 218 I HN 0.810 nan 8.210 nan 0.000 0.523 219 G N 3.491 112.306 108.800 0.024 0.000 2.356 219 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.296 219 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.296 219 G C 0.347 175.286 174.900 0.065 0.000 1.022 219 G CA 0.195 45.338 45.100 0.072 0.000 0.961 219 G HN 1.360 nan 8.290 nan 0.000 0.510 220 A N 0.238 123.092 122.820 0.058 0.000 2.544 220 A HA 0.669 4.989 4.320 -0.001 0.000 0.301 220 A C 1.327 178.975 177.584 0.107 0.000 1.368 220 A CA 0.995 53.060 52.037 0.046 0.000 1.045 220 A CB -0.068 18.952 19.000 0.034 0.000 1.129 220 A HN 1.849 nan 8.150 nan 0.000 0.540 221 S N 1.173 116.947 115.700 0.123 0.000 2.506 221 S HA 0.177 4.646 4.470 -0.001 0.000 0.255 221 S C 0.318 174.993 174.600 0.125 0.000 0.976 221 S CA -0.295 58.047 58.200 0.237 0.000 1.493 221 S CB -0.766 62.693 63.200 0.431 0.000 1.241 221 S HN 0.504 nan 8.310 nan 0.000 0.655 222 M N 2.331 121.773 119.600 -0.263 0.000 2.202 222 M HA 0.375 4.854 4.480 -0.001 0.000 0.316 222 M C 0.245 176.300 176.300 -0.408 0.000 1.138 222 M CA -0.129 54.707 55.300 -0.773 0.000 1.151 222 M CB 0.246 32.409 32.600 -0.728 0.000 1.422 222 M HN 0.221 nan 8.290 nan 0.000 0.471 223 D N 0.302 120.433 120.400 -0.447 0.000 2.357 223 D HA 0.162 4.801 4.640 -0.001 0.000 0.242 223 D C 1.168 177.336 176.300 -0.221 0.000 1.153 223 D CA 0.471 54.279 54.000 -0.320 0.000 0.918 223 D CB 1.129 41.615 40.800 -0.524 0.000 1.181 223 D HN 0.610 nan 8.370 nan 0.000 0.435 224 G N 1.419 110.124 108.800 -0.158 0.000 2.418 224 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 224 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 224 G C 1.242 176.092 174.900 -0.083 0.000 1.158 224 G CA 0.678 45.713 45.100 -0.108 0.000 0.771 224 G HN 0.677 nan 8.290 nan 0.000 0.545 225 E N -0.199 119.962 120.200 -0.065 0.000 2.072 225 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 225 E C 2.692 179.358 176.600 0.110 0.000 0.982 225 E CA 0.697 57.095 56.400 -0.003 0.000 0.803 225 E CB 0.017 29.699 29.700 -0.031 0.000 0.755 225 E HN 0.262 nan 8.360 nan 0.000 0.453 226 V N 1.101 121.069 119.914 0.090 0.000 2.407 226 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 226 V C 2.349 178.421 176.094 -0.037 0.000 1.055 226 V CA 1.768 64.119 62.300 0.085 0.000 1.049 226 V CB -0.542 31.245 31.823 -0.059 0.000 0.662 226 V HN 0.370 nan 8.190 nan 0.000 0.455 227 A N -0.622 122.127 122.820 -0.119 0.000 1.968 227 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 227 A C 2.288 179.784 177.584 -0.146 0.000 1.169 227 A CA 1.325 53.267 52.037 -0.158 0.000 0.638 227 A CB -0.292 18.606 19.000 -0.170 0.000 0.812 227 A HN 0.515 nan 8.150 nan 0.000 0.446 228 K N -0.338 120.008 120.400 -0.090 0.000 2.103 228 K HA 0.033 4.352 4.320 -0.001 0.000 0.204 228 K C 2.163 178.731 176.600 -0.053 0.000 1.052 228 K CA 1.012 57.248 56.287 -0.084 0.000 0.945 228 K CB -0.188 32.283 32.500 -0.048 0.000 0.722 228 K HN 0.419 nan 8.250 nan 0.000 0.443 229 A N 0.682 123.526 122.820 0.040 0.000 2.016 229 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 229 A C 2.074 179.712 177.584 0.091 0.000 1.162 229 A CA 1.295 53.419 52.037 0.144 0.000 0.662 229 A CB -0.434 18.784 19.000 0.363 0.000 0.812 229 A HN 0.149 nan 8.150 nan 0.000 0.450 230 T N -0.594 113.906 114.554 -0.090 0.000 2.857 230 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 230 T C 2.046 176.327 174.700 -0.699 0.000 1.048 230 T CA 1.471 63.279 62.100 -0.486 0.000 1.139 230 T CB -0.141 68.554 68.868 -0.288 0.000 0.874 230 T HN 0.622 nan 8.240 nan 0.000 0.455 231 Q N 0.719 120.237 119.800 -0.470 0.000 2.119 231 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 231 Q C 2.311 178.111 176.000 -0.333 0.000 0.972 231 Q CA 1.289 56.722 55.803 -0.616 0.000 0.847 231 Q CB -0.016 28.328 28.738 -0.656 0.000 0.903 231 Q HN 0.400 nan 8.270 nan 0.000 0.433 232 K N -0.024 120.274 120.400 -0.169 0.000 2.025 232 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 232 K C 1.935 178.592 176.600 0.095 0.000 1.049 232 K CA 1.498 57.782 56.287 -0.005 0.000 0.933 232 K CB -0.284 32.246 32.500 0.051 0.000 0.714 232 K HN 0.334 nan 8.250 nan 0.000 0.438 233 F N -0.354 119.634 119.950 0.063 0.000 2.325 233 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 233 F C 1.453 177.322 175.800 0.115 0.000 1.090 233 F CA 0.358 58.406 58.000 0.080 0.000 1.392 233 F CB -0.289 38.744 39.000 0.055 0.000 1.053 233 F HN -0.120 nan 8.300 nan 0.000 0.521 234 L N 0.819 121.978 121.223 -0.107 0.000 2.156 234 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 234 L C 2.732 179.734 176.870 0.220 0.000 1.095 234 L CA 1.271 56.159 54.840 0.081 0.000 0.770 234 L CB -0.596 41.505 42.059 0.070 0.000 0.914 234 L HN 0.198 nan 8.230 nan 0.000 0.439 235 K N 0.811 121.382 120.400 0.284 0.000 2.097 235 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 235 K C 2.198 178.892 176.600 0.155 0.000 1.050 235 K CA 1.285 57.724 56.287 0.253 0.000 0.938 235 K CB 0.087 32.739 32.500 0.253 0.000 0.718 235 K HN 0.090 nan 8.250 nan 0.000 0.442 236 K N 0.612 121.110 120.400 0.165 0.000 2.148 236 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 236 K C 1.849 178.541 176.600 0.153 0.000 1.050 236 K CA 1.371 57.750 56.287 0.153 0.000 0.942 236 K CB 0.125 32.733 32.500 0.181 0.000 0.724 236 K HN 0.255 nan 8.250 nan 0.000 0.446 237 Q N -1.206 118.699 119.800 0.174 0.000 2.435 237 Q HA 0.008 4.347 4.340 -0.001 0.000 0.207 237 Q C 0.545 176.595 176.000 0.084 0.000 0.956 237 Q CA 0.780 56.671 55.803 0.146 0.000 0.917 237 Q CB 0.605 29.443 28.738 0.165 0.000 0.997 237 Q HN 0.613 nan 8.270 nan 0.000 0.497 238 G N 0.165 109.005 108.800 0.068 0.000 2.148 238 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.157 238 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.157 238 G C -0.630 174.253 174.900 -0.029 0.000 1.012 238 G CA -0.619 44.497 45.100 0.027 0.000 0.677 238 G HN 0.074 nan 8.290 nan 0.000 0.506 239 L N 1.462 122.645 121.223 -0.067 0.000 2.282 239 L HA 0.594 4.933 4.340 -0.001 0.000 0.288 239 L C 0.262 176.893 176.870 -0.398 0.000 1.033 239 L CA -0.512 54.174 54.840 -0.256 0.000 0.807 239 L CB 1.457 43.292 42.059 -0.373 0.000 1.209 239 L HN 0.181 nan 8.230 nan 0.000 0.423 240 D N 1.646 121.821 120.400 -0.375 0.000 2.313 240 D HA 0.462 5.101 4.640 -0.001 0.000 0.247 240 D C -1.167 174.814 176.300 -0.531 0.000 1.094 240 D CA 0.379 54.210 54.000 -0.280 0.000 0.925 240 D CB 0.704 41.420 40.800 -0.139 0.000 1.188 240 D HN 0.216 nan 8.370 nan 0.000 0.430 241 F N 1.327 121.268 119.950 -0.014 0.000 2.539 241 F HA 0.350 4.876 4.527 -0.001 0.000 0.318 241 F C 0.305 176.095 175.800 -0.017 0.000 1.135 241 F CA -0.916 57.072 58.000 -0.019 0.000 0.915 241 F CB 1.693 40.676 39.000 -0.028 0.000 1.176 241 F HN -0.047 nan 8.300 nan 0.000 0.440 242 K N 4.945 125.437 120.400 0.153 0.000 2.598 242 K HA 0.335 4.654 4.320 -0.001 0.000 0.226 242 K C -0.881 175.773 176.600 0.089 0.000 1.156 242 K CA -0.490 55.848 56.287 0.086 0.000 1.122 242 K CB 0.617 33.140 32.500 0.040 0.000 1.739 242 K HN 0.440 nan 8.250 nan 0.000 0.472 243 L N 0.384 121.658 121.223 0.084 0.000 2.418 243 L HA 0.105 4.444 4.340 -0.001 0.000 0.265 243 L C 0.927 177.788 176.870 -0.016 0.000 1.143 243 L CA 0.689 55.547 54.840 0.030 0.000 0.809 243 L CB 0.833 42.889 42.059 -0.005 0.000 1.124 243 L HN 0.513 nan 8.230 nan 0.000 0.456 244 S N 0.461 116.118 115.700 -0.071 0.000 3.682 244 S HA -0.155 4.314 4.470 -0.001 0.000 0.354 244 S C 0.012 174.573 174.600 -0.066 0.000 1.034 244 S CA 0.963 59.077 58.200 -0.144 0.000 1.084 244 S CB -1.487 61.639 63.200 -0.123 0.000 0.903 244 S HN 0.789 nan 8.310 nan 0.000 0.470 245 T N 1.635 116.193 114.554 0.008 0.000 2.928 245 T HA 0.494 4.843 4.350 -0.001 0.000 0.296 245 T C -0.296 174.505 174.700 0.169 0.000 1.000 245 T CA -1.023 61.122 62.100 0.075 0.000 0.989 245 T CB 1.699 70.599 68.868 0.052 0.000 1.005 245 T HN 0.495 nan 8.240 nan 0.000 0.442 246 K N 0.984 121.516 120.400 0.219 0.000 2.156 246 K HA 0.800 5.119 4.320 -0.001 0.000 0.254 246 K C -0.887 175.802 176.600 0.149 0.000 0.950 246 K CA -0.951 55.496 56.287 0.267 0.000 0.849 246 K CB 1.401 34.114 32.500 0.355 0.000 1.100 246 K HN 0.232 nan 8.250 nan 0.000 0.434 247 V N 4.480 124.453 119.914 0.098 0.000 2.432 247 V HA 0.033 4.152 4.120 -0.001 0.000 0.271 247 V C 1.165 177.376 176.094 0.195 0.000 1.046 247 V CA -0.567 61.742 62.300 0.015 0.000 0.945 247 V CB 0.718 32.355 31.823 -0.310 0.000 0.992 247 V HN 0.800 nan 8.190 nan 0.000 0.471 248 I N 3.400 124.047 120.570 0.129 0.000 2.270 248 I HA 0.046 4.215 4.170 -0.001 0.000 0.239 248 I C 1.038 177.237 176.117 0.137 0.000 1.080 248 I CA 1.181 62.560 61.300 0.132 0.000 1.383 248 I CB -0.403 37.646 38.000 0.081 0.000 1.097 248 I HN 0.754 nan 8.210 nan 0.000 0.420 249 S N -0.242 115.511 115.700 0.089 0.000 2.556 249 S HA 0.841 5.310 4.470 -0.001 0.000 0.271 249 S C -0.809 173.814 174.600 0.038 0.000 1.135 249 S CA -0.657 57.589 58.200 0.076 0.000 0.858 249 S CB 2.786 66.018 63.200 0.054 0.000 1.114 249 S HN 0.376 nan 8.310 nan 0.000 0.468 250 A N 1.231 124.074 122.820 0.037 0.000 2.456 250 A HA 0.823 5.143 4.320 -0.001 0.000 0.288 250 A C -1.234 176.359 177.584 0.015 0.000 1.042 250 A CA -0.653 51.389 52.037 0.008 0.000 0.738 250 A CB 1.530 20.517 19.000 -0.020 0.000 1.266 250 A HN 0.614 nan 8.150 nan 0.000 0.407 251 K N 1.013 121.417 120.400 0.007 0.000 2.443 251 K HA 0.430 4.750 4.320 -0.001 0.000 0.252 251 K C -0.310 176.290 176.600 -0.001 0.000 0.933 251 K CA -0.542 55.749 56.287 0.007 0.000 0.792 251 K CB 1.610 34.116 32.500 0.010 0.000 1.185 251 K HN 0.760 nan 8.250 nan 0.000 0.425 252 R N 2.942 123.441 120.500 -0.001 0.000 2.442 252 R HA 0.150 4.490 4.340 -0.001 0.000 0.291 252 R C -0.673 175.624 176.300 -0.005 0.000 1.069 252 R CA -0.006 56.090 56.100 -0.006 0.000 1.022 252 R CB 0.335 30.631 30.300 -0.006 0.000 0.976 252 R HN 0.558 nan 8.270 nan 0.000 0.443 253 N N 2.319 121.015 118.700 -0.007 0.000 2.321 253 N HA 0.146 4.886 4.740 -0.001 0.000 0.299 253 N C -0.851 174.654 175.510 -0.008 0.000 1.048 253 N CA -0.565 52.481 53.050 -0.006 0.000 0.836 253 N CB 1.810 40.293 38.487 -0.006 0.000 1.269 253 N HN 0.578 nan 8.380 nan 0.000 0.486 254 D N 0.593 120.989 120.400 -0.006 0.000 2.441 254 D HA -0.024 4.616 4.640 -0.001 0.000 0.210 254 D C -0.684 175.613 176.300 -0.006 0.000 1.102 254 D CA 0.187 54.183 54.000 -0.006 0.000 0.840 254 D CB 0.665 41.462 40.800 -0.005 0.000 0.990 254 D HN 0.573 nan 8.370 nan 0.000 0.505 255 D N 1.357 121.754 120.400 -0.004 0.000 2.522 255 D HA 0.326 4.965 4.640 -0.001 0.000 0.218 255 D C -0.495 175.802 176.300 -0.005 0.000 1.149 255 D CA 0.194 54.192 54.000 -0.004 0.000 0.981 255 D CB -0.538 40.261 40.800 -0.003 0.000 1.041 255 D HN 0.069 nan 8.370 nan 0.000 0.518 256 K N 2.308 122.704 120.400 -0.006 0.000 4.846 256 K HA -0.131 4.188 4.320 -0.001 0.000 0.925 256 K C -0.564 176.030 176.600 -0.010 0.000 1.867 256 K CA 0.130 56.412 56.287 -0.008 0.000 1.424 256 K CB -2.565 29.931 32.500 -0.007 0.000 2.897 256 K HN 0.679 nan 8.250 nan 0.000 0.179 257 N N 1.330 120.023 118.700 -0.012 0.000 2.892 257 N HA 0.279 5.019 4.740 -0.001 0.000 0.300 257 N C 0.284 175.783 175.510 -0.019 0.000 1.211 257 N CA 0.579 53.620 53.050 -0.015 0.000 1.158 257 N CB 0.098 38.575 38.487 -0.017 0.000 1.455 257 N HN 1.130 nan 8.380 nan 0.000 0.524 258 V N -2.082 117.821 119.914 -0.018 0.000 2.686 258 V HA 0.401 4.520 4.120 -0.001 0.000 0.306 258 V C 0.000 176.082 176.094 -0.020 0.000 1.065 258 V CA -1.107 61.181 62.300 -0.021 0.000 0.894 258 V CB 1.688 33.500 31.823 -0.018 0.000 1.004 258 V HN -0.045 nan 8.190 nan 0.000 0.424 259 V N 3.797 123.695 119.914 -0.026 0.000 2.405 259 V HA 0.285 4.404 4.120 -0.001 0.000 0.264 259 V C 0.537 176.617 176.094 -0.024 0.000 1.048 259 V CA -0.003 62.282 62.300 -0.025 0.000 0.966 259 V CB 0.462 32.265 31.823 -0.034 0.000 1.015 259 V HN 1.007 nan 8.190 nan 0.000 0.477 260 E N 5.313 125.504 120.200 -0.016 0.000 1.941 260 E HA 0.328 4.678 4.350 -0.001 0.000 0.275 260 E C -0.599 175.994 176.600 -0.013 0.000 1.113 260 E CA -0.307 56.086 56.400 -0.013 0.000 0.878 260 E CB 0.614 30.309 29.700 -0.007 0.000 1.070 260 E HN 0.568 nan 8.360 nan 0.000 0.399 261 I N 1.972 122.529 120.570 -0.021 0.000 2.581 261 I HA 0.112 4.281 4.170 -0.001 0.000 0.288 261 I C -0.080 176.029 176.117 -0.013 0.000 1.047 261 I CA -0.552 60.733 61.300 -0.025 0.000 1.374 261 I CB 1.026 39.000 38.000 -0.045 0.000 1.423 261 I HN 0.129 nan 8.210 nan 0.000 0.549 262 V N 6.256 126.167 119.914 -0.004 0.000 2.447 262 V HA 0.452 4.572 4.120 -0.001 0.000 0.292 262 V C -0.136 175.967 176.094 0.016 0.000 1.021 262 V CA -0.598 61.708 62.300 0.009 0.000 0.850 262 V CB 1.723 33.558 31.823 0.019 0.000 1.005 262 V HN 0.578 nan 8.190 nan 0.000 0.426 263 V N 1.904 121.827 119.914 0.016 0.000 3.177 263 V HA 0.842 4.962 4.120 -0.001 0.000 0.319 263 V C -0.497 175.621 176.094 0.041 0.000 1.125 263 V CA -0.696 61.621 62.300 0.027 0.000 1.029 263 V CB 2.141 33.972 31.823 0.015 0.000 1.119 263 V HN 0.900 nan 8.190 nan 0.000 0.452 264 E N 0.292 120.527 120.200 0.058 0.000 2.291 264 E HA 0.304 4.654 4.350 -0.001 0.000 0.276 264 E C -1.916 174.722 176.600 0.064 0.000 0.896 264 E CA -0.548 55.888 56.400 0.060 0.000 0.774 264 E CB 2.274 32.017 29.700 0.073 0.000 1.227 264 E HN 0.949 nan 8.360 nan 0.000 0.413 265 D N 2.554 122.979 120.400 0.043 0.000 2.336 265 D HA 0.038 4.678 4.640 -0.001 0.000 0.249 265 D C 1.448 177.766 176.300 0.029 0.000 1.213 265 D CA 0.304 54.322 54.000 0.030 0.000 0.870 265 D CB 1.204 42.013 40.800 0.016 0.000 1.076 265 D HN 0.521 nan 8.370 nan 0.000 0.483 266 T N 1.217 115.786 114.554 0.024 0.000 2.822 266 T HA -0.175 4.175 4.350 -0.001 0.000 0.270 266 T C 0.808 175.510 174.700 0.003 0.000 1.064 266 T CA 0.865 62.980 62.100 0.024 0.000 1.131 266 T CB 0.011 68.854 68.868 -0.042 0.000 0.858 266 T HN 0.115 nan 8.240 nan 0.000 0.483 267 K N 2.050 122.440 120.400 -0.015 0.000 2.293 267 K HA 0.364 4.684 4.320 -0.001 0.000 0.267 267 K C -0.255 176.344 176.600 -0.001 0.000 1.010 267 K CA -0.108 56.172 56.287 -0.012 0.000 0.875 267 K CB 1.173 33.657 32.500 -0.027 0.000 1.106 267 K HN 0.359 nan 8.250 nan 0.000 0.450 268 T N 2.469 117.026 114.554 0.005 0.000 3.173 268 T HA -0.127 4.223 4.350 -0.001 0.000 0.441 268 T C -0.164 174.545 174.700 0.014 0.000 0.771 268 T CA 0.105 62.210 62.100 0.009 0.000 2.303 268 T CB -1.175 67.696 68.868 0.005 0.000 1.682 268 T HN 0.586 nan 8.240 nan 0.000 0.651 269 N N 3.342 122.054 118.700 0.021 0.000 2.406 269 N HA 0.207 4.946 4.740 -0.001 0.000 0.274 269 N C 0.087 175.613 175.510 0.026 0.000 1.249 269 N CA 0.436 53.503 53.050 0.029 0.000 0.951 269 N CB 0.669 39.178 38.487 0.036 0.000 1.241 269 N HN 0.571 nan 8.380 nan 0.000 0.485 270 K N 1.570 121.985 120.400 0.025 0.000 2.553 270 K HA 0.084 4.403 4.320 -0.001 0.000 0.250 270 K C -0.778 175.836 176.600 0.024 0.000 0.953 270 K CA -0.589 55.711 56.287 0.022 0.000 0.800 270 K CB 2.223 34.733 32.500 0.017 0.000 1.243 270 K HN 0.373 nan 8.250 nan 0.000 0.435 271 Q N 2.667 122.482 119.800 0.024 0.000 2.330 271 Q HA -0.024 4.316 4.340 -0.001 0.000 0.279 271 Q C -1.013 174.998 176.000 0.018 0.000 1.024 271 Q CA 0.777 56.594 55.803 0.024 0.000 0.900 271 Q CB 0.780 29.532 28.738 0.023 0.000 1.221 271 Q HN 0.562 nan 8.270 nan 0.000 0.396 272 E N 3.452 123.662 120.200 0.017 0.000 2.272 272 E HA 0.242 4.591 4.350 -0.001 0.000 0.269 272 E C -1.285 175.319 176.600 0.008 0.000 0.877 272 E CA -0.537 55.870 56.400 0.011 0.000 0.755 272 E CB 1.219 30.925 29.700 0.010 0.000 1.192 272 E HN 0.675 nan 8.360 nan 0.000 0.422 273 N N 4.773 123.475 118.700 0.004 0.000 2.645 273 N HA 0.149 4.888 4.740 -0.001 0.000 0.233 273 N C -0.737 174.770 175.510 -0.004 0.000 1.058 273 N CA -0.320 52.731 53.050 0.001 0.000 0.942 273 N CB 0.681 39.169 38.487 0.002 0.000 1.210 273 N HN 0.232 nan 8.380 nan 0.000 0.512 274 L N 1.402 122.620 121.223 -0.008 0.000 2.456 274 L HA 0.316 4.655 4.340 -0.001 0.000 0.257 274 L C 0.468 177.327 176.870 -0.019 0.000 1.162 274 L CA 0.251 55.081 54.840 -0.016 0.000 0.808 274 L CB 0.743 42.788 42.059 -0.022 0.000 1.136 274 L HN 0.460 nan 8.230 nan 0.000 0.466 275 E N 0.428 120.614 120.200 -0.023 0.000 2.356 275 E HA 0.788 5.137 4.350 -0.001 0.000 0.275 275 E C -1.898 174.682 176.600 -0.033 0.000 0.904 275 E CA -0.769 55.616 56.400 -0.025 0.000 0.757 275 E CB 2.077 31.765 29.700 -0.019 0.000 1.232 275 E HN 0.698 nan 8.360 nan 0.000 0.442 276 A N 2.392 125.190 122.820 -0.036 0.000 2.610 276 A HA 0.421 4.741 4.320 -0.001 0.000 0.291 276 A C -0.200 177.357 177.584 -0.046 0.000 1.086 276 A CA -0.567 51.443 52.037 -0.045 0.000 0.677 276 A CB 1.472 20.438 19.000 -0.056 0.000 1.278 276 A HN 0.628 nan 8.150 nan 0.000 0.414 277 E N -0.599 119.568 120.200 -0.054 0.000 2.057 277 E HA 0.100 4.449 4.350 -0.001 0.000 0.190 277 E C 0.970 177.531 176.600 -0.065 0.000 0.969 277 E CA 1.907 58.274 56.400 -0.055 0.000 0.812 277 E CB -0.197 29.468 29.700 -0.059 0.000 0.777 277 E HN 0.887 nan 8.360 nan 0.000 0.455 278 V N -0.668 119.194 119.914 -0.088 0.000 2.960 278 V HA 0.643 4.763 4.120 -0.001 0.000 0.315 278 V C -0.669 175.372 176.094 -0.089 0.000 1.087 278 V CA -1.271 60.972 62.300 -0.094 0.000 0.982 278 V CB 2.111 33.853 31.823 -0.135 0.000 1.039 278 V HN 0.041 nan 8.190 nan 0.000 0.437 279 L N 3.543 124.720 121.223 -0.077 0.000 2.372 279 L HA 0.667 5.007 4.340 -0.001 0.000 0.273 279 L C -0.859 175.972 176.870 -0.065 0.000 0.989 279 L CA -0.539 54.258 54.840 -0.073 0.000 0.841 279 L CB 1.291 43.310 42.059 -0.065 0.000 1.225 279 L HN 0.882 nan 8.230 nan 0.000 0.414 280 L N 6.070 127.254 121.223 -0.065 0.000 2.367 280 L HA 0.486 4.826 4.340 -0.001 0.000 0.275 280 L C -0.720 176.126 176.870 -0.040 0.000 1.129 280 L CA 0.325 55.139 54.840 -0.042 0.000 0.839 280 L CB 1.272 43.315 42.059 -0.027 0.000 1.133 280 L HN 0.445 nan 8.230 nan 0.000 0.453 281 V N 6.112 126.015 119.914 -0.018 0.000 2.266 281 V HA 0.577 4.696 4.120 -0.001 0.000 0.271 281 V C 0.386 176.497 176.094 0.028 0.000 1.032 281 V CA -0.020 62.274 62.300 -0.009 0.000 0.806 281 V CB 0.687 32.518 31.823 0.014 0.000 1.052 281 V HN 0.923 nan 8.190 nan 0.000 0.449 282 A N 3.839 126.678 122.820 0.031 0.000 3.201 282 A HA 0.515 4.834 4.320 -0.001 0.000 0.312 282 A C 0.926 178.556 177.584 0.076 0.000 1.011 282 A CA -0.100 51.970 52.037 0.056 0.000 0.987 282 A CB 0.592 19.625 19.000 0.055 0.000 1.060 282 A HN 0.489 nan 8.150 nan 0.000 0.505 283 V N -0.043 119.930 119.914 0.098 0.000 2.548 283 V HA 0.222 4.342 4.120 -0.001 0.000 0.249 283 V C 1.542 177.707 176.094 0.118 0.000 1.055 283 V CA 1.962 64.343 62.300 0.135 0.000 1.065 283 V CB -0.533 31.427 31.823 0.228 0.000 0.681 283 V HN 0.962 nan 8.190 nan 0.000 0.462 284 G N -0.778 108.082 108.800 0.100 0.000 2.325 284 G HA2 0.470 4.429 3.960 -0.001 0.000 0.295 284 G HA3 0.470 4.429 3.960 -0.001 0.000 0.295 284 G C -1.487 173.457 174.900 0.074 0.000 1.274 284 G CA -0.957 44.195 45.100 0.087 0.000 0.857 284 G HN 0.063 nan 8.290 nan 0.000 0.499 285 R N 0.212 120.753 120.500 0.068 0.000 2.515 285 R HA 0.484 4.824 4.340 -0.001 0.000 0.291 285 R C -0.203 176.134 176.300 0.061 0.000 1.046 285 R CA -0.812 55.324 56.100 0.060 0.000 0.914 285 R CB 2.476 32.806 30.300 0.050 0.000 1.191 285 R HN 0.811 nan 8.270 nan 0.000 0.435 286 R N 1.676 122.215 120.500 0.066 0.000 2.787 286 R HA 0.605 4.945 4.340 -0.001 0.000 0.271 286 R C -2.730 173.619 176.300 0.080 0.000 0.993 286 R CA -2.221 53.918 56.100 0.065 0.000 0.993 286 R CB 0.959 31.294 30.300 0.058 0.000 1.155 286 R HN 0.141 nan 8.270 nan 0.000 0.486 287 P HA -0.131 nan 4.420 nan 0.000 0.266 287 P C -1.594 175.788 177.300 0.136 0.000 1.193 287 P CA 0.274 63.423 63.100 0.082 0.000 0.770 287 P CB 0.150 31.871 31.700 0.036 0.000 0.836 288 Y N 3.882 124.184 120.300 0.003 0.000 2.464 288 Y HA 0.373 4.923 4.550 -0.001 0.000 0.326 288 Y C 0.840 176.746 175.900 0.010 0.000 0.969 288 Y CA -0.347 57.758 58.100 0.007 0.000 1.270 288 Y CB 0.224 38.689 38.460 0.008 0.000 1.103 288 Y HN 0.255 nan 8.280 nan 0.000 0.491 289 I N 1.792 122.237 120.570 -0.209 0.000 4.018 289 I HA 0.555 4.725 4.170 -0.001 0.000 0.337 289 I C 0.699 176.644 176.117 -0.286 0.000 1.327 289 I CA -0.433 60.771 61.300 -0.160 0.000 1.100 289 I CB 0.097 38.053 38.000 -0.073 0.000 1.025 289 I HN 0.515 nan 8.210 nan 0.000 0.396 290 A N 1.812 124.241 122.820 -0.651 0.000 2.488 290 A HA 0.473 4.792 4.320 -0.001 0.000 0.249 290 A C 1.532 178.925 177.584 -0.319 0.000 1.083 290 A CA 0.652 52.370 52.037 -0.532 0.000 0.768 290 A CB -0.451 18.118 19.000 -0.719 0.000 1.017 290 A HN 1.039 nan 8.150 nan 0.000 0.496 291 G N 0.983 109.704 108.800 -0.132 0.000 2.184 291 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 291 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 291 G C 0.720 175.614 174.900 -0.010 0.000 0.975 291 G CA 0.781 45.859 45.100 -0.037 0.000 0.642 291 G HN 1.500 nan 8.290 nan 0.000 0.536 292 L N 0.543 121.760 121.223 -0.009 0.000 2.209 292 L HA 0.511 4.850 4.340 -0.001 0.000 0.207 292 L C 2.086 179.038 176.870 0.138 0.000 1.094 292 L CA 2.254 57.116 54.840 0.037 0.000 0.790 292 L CB -0.272 41.830 42.059 0.072 0.000 0.932 292 L HN 1.581 nan 8.230 nan 0.000 0.447 293 G N -1.381 107.502 108.800 0.138 0.000 2.182 293 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 293 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 293 G C 1.008 176.064 174.900 0.261 0.000 1.042 293 G CA 0.654 45.864 45.100 0.185 0.000 0.775 293 G HN 0.791 nan 8.290 nan 0.000 0.501 294 A N 0.064 122.995 122.820 0.184 0.000 1.873 294 A HA 0.163 4.483 4.320 -0.001 0.000 0.215 294 A C 2.167 179.728 177.584 -0.038 0.000 1.186 294 A CA 2.127 54.189 52.037 0.042 0.000 0.616 294 A CB -0.335 18.696 19.000 0.051 0.000 0.823 294 A HN 0.786 nan 8.150 nan 0.000 0.442 295 E N 0.917 121.115 120.200 -0.003 0.000 2.171 295 E HA -0.118 4.231 4.350 -0.001 0.000 0.197 295 E C 1.894 178.490 176.600 -0.006 0.000 0.997 295 E CA 2.032 58.427 56.400 -0.009 0.000 0.810 295 E CB -0.995 28.702 29.700 -0.006 0.000 0.738 295 E HN 0.613 nan 8.360 nan 0.000 0.467 296 K N 1.765 122.167 120.400 0.005 0.000 2.097 296 K HA 0.009 4.328 4.320 -0.001 0.000 0.206 296 K C 2.067 178.662 176.600 -0.009 0.000 1.049 296 K CA 1.647 57.938 56.287 0.008 0.000 0.933 296 K CB -1.125 31.396 32.500 0.035 0.000 0.717 296 K HN 0.562 nan 8.250 nan 0.000 0.442 297 I N -4.403 116.134 120.570 -0.057 0.000 3.883 297 I HA 0.443 4.612 4.170 -0.001 0.000 0.326 297 I C 1.297 177.480 176.117 0.110 0.000 1.283 297 I CA 0.390 61.671 61.300 -0.031 0.000 1.161 297 I CB 0.230 38.081 38.000 -0.249 0.000 1.012 297 I HN 0.293 nan 8.210 nan 0.000 0.421 298 G N 2.206 111.023 108.800 0.029 0.000 2.149 298 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.235 298 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.235 298 G C -0.220 174.669 174.900 -0.017 0.000 1.018 298 G CA -0.200 44.908 45.100 0.015 0.000 0.728 298 G HN 0.293 nan 8.290 nan 0.000 0.508 299 L N 1.157 122.362 121.223 -0.031 0.000 2.513 299 L HA 0.302 4.642 4.340 -0.001 0.000 0.272 299 L C 1.058 177.894 176.870 -0.057 0.000 1.187 299 L CA 0.267 55.073 54.840 -0.057 0.000 0.895 299 L CB 0.658 42.661 42.059 -0.094 0.000 1.147 299 L HN 0.392 nan 8.230 nan 0.000 0.483 300 E N 3.165 123.324 120.200 -0.068 0.000 2.351 300 E HA 0.227 4.576 4.350 -0.001 0.000 0.266 300 E C -1.253 175.320 176.600 -0.045 0.000 1.031 300 E CA -0.216 56.153 56.400 -0.051 0.000 0.911 300 E CB 0.587 30.258 29.700 -0.048 0.000 0.986 300 E HN 0.398 nan 8.360 nan 0.000 0.446 301 V N 5.292 125.187 119.914 -0.031 0.000 2.540 301 V HA 0.140 4.259 4.120 -0.001 0.000 0.302 301 V C -0.194 175.899 176.094 -0.002 0.000 1.035 301 V CA -0.916 61.367 62.300 -0.029 0.000 0.873 301 V CB 1.812 33.619 31.823 -0.027 0.000 0.992 301 V HN 0.804 nan 8.190 nan 0.000 0.428 302 D N 3.713 124.126 120.400 0.021 0.000 2.447 302 D HA 0.250 4.889 4.640 -0.001 0.000 0.265 302 D C 0.677 176.998 176.300 0.034 0.000 1.250 302 D CA -0.654 53.377 54.000 0.051 0.000 1.046 302 D CB 0.831 41.704 40.800 0.122 0.000 1.095 302 D HN 0.203 nan 8.370 nan 0.000 0.555 303 K N -1.363 119.059 120.400 0.036 0.000 2.362 303 K HA -0.004 4.315 4.320 -0.001 0.000 0.200 303 K C 1.666 178.280 176.600 0.023 0.000 1.046 303 K CA 0.722 57.022 56.287 0.022 0.000 0.952 303 K CB -0.117 32.394 32.500 0.018 0.000 0.753 303 K HN 0.162 nan 8.250 nan 0.000 0.466 304 R N -0.554 119.971 120.500 0.041 0.000 2.310 304 R HA 0.091 4.430 4.340 -0.001 0.000 0.202 304 R C 0.698 177.018 176.300 0.034 0.000 0.933 304 R CA 0.866 56.991 56.100 0.042 0.000 1.054 304 R CB -0.011 30.329 30.300 0.068 0.000 0.985 304 R HN 0.270 nan 8.270 nan 0.000 0.489 305 G N 0.160 108.973 108.800 0.023 0.000 2.175 305 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 305 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 305 G C -0.160 174.736 174.900 -0.007 0.000 0.982 305 G CA 0.135 45.239 45.100 0.006 0.000 0.641 305 G HN 0.353 nan 8.290 nan 0.000 0.527 306 R N -0.423 120.073 120.500 -0.008 0.000 2.490 306 R HA 0.517 4.856 4.340 -0.001 0.000 0.280 306 R C -0.059 176.152 176.300 -0.148 0.000 1.077 306 R CA -0.748 55.306 56.100 -0.077 0.000 1.065 306 R CB 0.924 31.173 30.300 -0.084 0.000 1.003 306 R HN 0.120 nan 8.270 nan 0.000 0.470 307 L N 4.144 125.253 121.223 -0.189 0.000 2.363 307 L HA 0.112 4.451 4.340 -0.001 0.000 0.286 307 L C -0.516 176.143 176.870 -0.352 0.000 1.106 307 L CA 0.013 54.743 54.840 -0.182 0.000 0.859 307 L CB 0.936 42.933 42.059 -0.103 0.000 1.223 307 L HN 0.331 nan 8.230 nan 0.000 0.446 308 V N 6.808 126.541 119.914 -0.303 0.000 2.673 308 V HA 0.106 4.226 4.120 -0.001 0.000 0.303 308 V C 0.643 176.642 176.094 -0.159 0.000 1.046 308 V CA 0.429 62.540 62.300 -0.314 0.000 1.126 308 V CB 0.204 32.044 31.823 0.028 0.000 0.934 308 V HN 0.741 nan 8.190 nan 0.000 0.487 309 I N 1.172 121.697 120.570 -0.075 0.000 3.343 309 I HA 0.814 4.983 4.170 -0.001 0.000 0.315 309 I C -0.651 175.596 176.117 0.216 0.000 1.153 309 I CA -1.131 60.221 61.300 0.087 0.000 0.952 309 I CB 2.304 40.371 38.000 0.111 0.000 1.287 309 I HN 0.565 nan 8.210 nan 0.000 0.472 310 D N 0.258 120.738 120.400 0.134 0.000 2.567 310 D HA 0.155 4.794 4.640 -0.001 0.000 0.275 310 D C 0.558 176.875 176.300 0.028 0.000 1.195 310 D CA -0.134 53.916 54.000 0.084 0.000 1.087 310 D CB 0.109 40.931 40.800 0.037 0.000 1.165 310 D HN 0.727 nan 8.370 nan 0.000 0.609 311 D N -1.012 119.369 120.400 -0.033 0.000 2.178 311 D HA -0.230 4.409 4.640 -0.001 0.000 0.201 311 D C 0.953 177.109 176.300 -0.240 0.000 0.980 311 D CA 1.038 54.973 54.000 -0.108 0.000 0.842 311 D CB -0.210 40.559 40.800 -0.053 0.000 0.948 311 D HN 0.282 nan 8.370 nan 0.000 0.472 312 Q N -0.736 118.965 119.800 -0.165 0.000 2.247 312 Q HA 0.147 4.487 4.340 -0.001 0.000 0.205 312 Q C 0.181 176.130 176.000 -0.086 0.000 0.896 312 Q CA -0.386 55.304 55.803 -0.188 0.000 0.950 312 Q CB -0.229 28.454 28.738 -0.090 0.000 1.054 312 Q HN 0.458 nan 8.270 nan 0.000 0.482 313 F N -0.896 119.105 119.950 0.085 0.000 2.778 313 F HA -0.335 4.192 4.527 -0.001 0.000 0.399 313 F C 0.527 176.349 175.800 0.037 0.000 0.604 313 F CA 0.231 58.270 58.000 0.066 0.000 1.106 313 F CB -1.294 37.743 39.000 0.062 0.000 1.643 313 F HN 0.224 nan 8.300 nan 0.000 0.290 314 N N 1.979 120.785 118.700 0.177 0.000 2.479 314 N HA 0.243 4.982 4.740 -0.001 0.000 0.257 314 N C 0.554 176.112 175.510 0.080 0.000 1.232 314 N CA 0.735 53.854 53.050 0.114 0.000 0.920 314 N CB 1.025 39.563 38.487 0.085 0.000 1.105 314 N HN 0.352 nan 8.380 nan 0.000 0.444 315 S N 0.996 116.729 115.700 0.055 0.000 2.307 315 S HA 0.111 4.581 4.470 -0.001 0.000 0.252 315 S C 1.249 175.827 174.600 -0.037 0.000 1.204 315 S CA -0.303 57.903 58.200 0.011 0.000 1.018 315 S CB 0.323 63.532 63.200 0.014 0.000 1.077 315 S HN 0.674 nan 8.310 nan 0.000 0.454 316 K N -0.492 119.820 120.400 -0.148 0.000 2.288 316 K HA 0.070 4.390 4.320 -0.001 0.000 0.201 316 K C -0.517 175.874 176.600 -0.349 0.000 1.048 316 K CA 0.554 56.670 56.287 -0.285 0.000 0.956 316 K CB -0.523 31.712 32.500 -0.442 0.000 0.746 316 K HN 0.404 nan 8.250 nan 0.000 0.461 317 F N 2.954 122.897 119.950 -0.012 0.000 2.411 317 F HA 0.234 4.760 4.527 -0.001 0.000 0.355 317 F C -1.460 174.385 175.800 0.075 0.000 1.117 317 F CA -2.835 55.192 58.000 0.046 0.000 1.139 317 F CB 1.338 40.348 39.000 0.016 0.000 1.120 317 F HN -0.086 nan 8.300 nan 0.000 0.493 318 P HA -0.160 nan 4.420 nan 0.000 0.230 318 P C 0.529 177.963 177.300 0.224 0.000 1.158 318 P CA 1.578 64.797 63.100 0.199 0.000 0.769 318 P CB -0.300 31.491 31.700 0.152 0.000 0.807 319 H N -2.497 116.641 119.070 0.114 0.000 2.652 319 H HA 0.381 4.937 4.556 -0.001 0.000 0.274 319 H C 0.682 176.063 175.328 0.088 0.000 1.021 319 H CA -0.445 55.650 56.048 0.078 0.000 1.187 319 H CB -0.445 29.352 29.762 0.057 0.000 1.505 319 H HN -0.017 nan 8.280 nan 0.000 0.530 320 I N 2.700 123.138 120.570 -0.221 0.000 2.310 320 I HA 0.207 4.377 4.170 -0.001 0.000 0.287 320 I C -0.568 175.553 176.117 0.006 0.000 1.073 320 I CA -0.867 60.344 61.300 -0.149 0.000 1.216 320 I CB 0.711 38.632 38.000 -0.132 0.000 1.415 320 I HN 0.036 nan 8.210 nan 0.000 0.480 321 K N 4.189 124.602 120.400 0.021 0.000 2.202 321 K HA 0.510 4.830 4.320 -0.001 0.000 0.264 321 K C -0.666 175.951 176.600 0.028 0.000 1.010 321 K CA -0.198 56.123 56.287 0.057 0.000 0.940 321 K CB 1.245 33.770 32.500 0.043 0.000 0.983 321 K HN 0.260 nan 8.250 nan 0.000 0.475 322 V N 3.139 123.068 119.914 0.026 0.000 2.524 322 V HA 0.429 4.549 4.120 -0.001 0.000 0.297 322 V C -0.733 175.305 176.094 -0.094 0.000 1.035 322 V CA -0.892 61.395 62.300 -0.022 0.000 0.867 322 V CB 1.389 33.202 31.823 -0.017 0.000 1.004 322 V HN 0.579 nan 8.190 nan 0.000 0.426 323 V N 1.853 121.668 119.914 -0.164 0.000 3.155 323 V HA 1.144 5.263 4.120 -0.001 0.000 0.313 323 V C 0.453 176.462 176.094 -0.141 0.000 1.162 323 V CA 0.047 62.190 62.300 -0.262 0.000 1.048 323 V CB 1.275 32.844 31.823 -0.424 0.000 1.092 323 V HN 1.836 nan 8.190 nan 0.000 0.447 324 G N 1.099 109.825 108.800 -0.123 0.000 2.568 324 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.222 324 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.222 324 G C -0.058 174.826 174.900 -0.027 0.000 1.321 324 G CA 0.568 45.628 45.100 -0.067 0.000 0.893 324 G HN 0.955 nan 8.290 nan 0.000 0.569 325 D N -0.606 119.785 120.400 -0.015 0.000 2.269 325 D HA 0.054 4.693 4.640 -0.001 0.000 0.208 325 D C 2.442 178.748 176.300 0.009 0.000 0.963 325 D CA 1.193 55.196 54.000 0.005 0.000 0.864 325 D CB 0.063 40.869 40.800 0.010 0.000 0.936 325 D HN 0.506 nan 8.370 nan 0.000 0.505 326 V N -0.451 119.463 119.914 0.000 0.000 2.809 326 V HA -0.097 4.023 4.120 -0.001 0.000 0.256 326 V C 1.271 177.324 176.094 -0.067 0.000 1.080 326 V CA 1.383 63.679 62.300 -0.006 0.000 1.102 326 V CB 0.191 32.022 31.823 0.013 0.000 0.705 326 V HN 0.163 nan 8.190 nan 0.000 0.475 327 T N -1.569 112.928 114.554 -0.095 0.000 2.898 327 T HA 0.421 4.770 4.350 -0.001 0.000 0.283 327 T C -0.416 174.200 174.700 -0.140 0.000 1.059 327 T CA -0.620 61.345 62.100 -0.225 0.000 0.958 327 T CB 0.501 69.260 68.868 -0.180 0.000 1.594 327 T HN 0.139 nan 8.240 nan 0.000 0.598 328 F N 0.902 120.872 119.950 0.033 0.000 2.444 328 F HA 0.545 5.072 4.527 -0.001 0.000 0.331 328 F C 1.464 177.258 175.800 -0.011 0.000 1.167 328 F CA 0.391 58.387 58.000 -0.006 0.000 1.262 328 F CB -0.310 38.659 39.000 -0.051 0.000 1.196 328 F HN 0.894 nan 8.300 nan 0.000 0.583 329 G N 0.889 109.794 108.800 0.175 0.000 2.555 329 G HA2 0.055 4.015 3.960 -0.001 0.000 0.686 329 G HA3 0.055 4.015 3.960 -0.001 0.000 0.686 329 G C -3.133 171.827 174.900 0.100 0.000 1.275 329 G CA -1.425 43.730 45.100 0.090 0.000 0.871 329 G HN 0.584 nan 8.290 nan 0.000 0.603 330 P HA 0.280 nan 4.420 nan 0.000 0.268 330 P C 0.253 177.569 177.300 0.027 0.000 1.205 330 P CA -0.028 63.110 63.100 0.064 0.000 0.771 330 P CB 0.430 32.166 31.700 0.060 0.000 0.858 331 M N 3.420 123.033 119.600 0.021 0.000 3.422 331 M HA 0.227 4.707 4.480 -0.001 0.000 0.248 331 M C -0.263 176.012 176.300 -0.042 0.000 1.433 331 M CA 0.372 55.673 55.300 0.001 0.000 1.592 331 M CB -0.681 31.935 32.600 0.026 0.000 1.078 331 M HN 0.187 nan 8.290 nan 0.000 0.578 332 L N -0.162 120.989 121.223 -0.119 0.000 2.381 332 L HA 0.586 4.925 4.340 -0.001 0.000 0.268 332 L C 1.077 177.781 176.870 -0.277 0.000 0.997 332 L CA -0.572 54.116 54.840 -0.253 0.000 0.818 332 L CB 1.901 43.643 42.059 -0.527 0.000 1.310 332 L HN 0.516 nan 8.230 nan 0.000 0.416 333 A N 1.475 124.182 122.820 -0.189 0.000 1.908 333 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 333 A C 1.997 179.529 177.584 -0.086 0.000 1.181 333 A CA 1.862 53.846 52.037 -0.089 0.000 0.627 333 A CB -0.818 18.185 19.000 0.006 0.000 0.818 333 A HN 0.952 nan 8.150 nan 0.000 0.445 334 H N -1.162 117.897 119.070 -0.019 0.000 2.428 334 H HA 0.011 4.566 4.556 -0.001 0.000 0.296 334 H C 1.854 177.161 175.328 -0.035 0.000 1.062 334 H CA 1.310 57.338 56.048 -0.033 0.000 1.350 334 H CB -0.374 29.370 29.762 -0.030 0.000 1.403 334 H HN 0.516 nan 8.280 nan 0.000 0.533 335 K N 1.536 121.774 120.400 -0.269 0.000 2.025 335 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 335 K C 2.451 179.019 176.600 -0.053 0.000 1.049 335 K CA 1.141 57.366 56.287 -0.102 0.000 0.933 335 K CB -0.157 32.281 32.500 -0.105 0.000 0.714 335 K HN 0.262 nan 8.250 nan 0.000 0.438 336 A N 1.573 124.338 122.820 -0.092 0.000 1.883 336 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 336 A C 1.897 179.412 177.584 -0.114 0.000 1.186 336 A CA 1.757 53.739 52.037 -0.091 0.000 0.624 336 A CB -0.509 18.437 19.000 -0.090 0.000 0.822 336 A HN 0.483 nan 8.150 nan 0.000 0.444 337 E N -0.602 119.533 120.200 -0.107 0.000 2.110 337 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 337 E C 2.008 178.553 176.600 -0.091 0.000 0.988 337 E CA 1.076 57.399 56.400 -0.129 0.000 0.804 337 E CB -0.106 29.529 29.700 -0.109 0.000 0.745 337 E HN 0.526 nan 8.360 nan 0.000 0.458 338 E N 0.852 121.023 120.200 -0.048 0.000 2.106 338 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 338 E C 1.865 178.458 176.600 -0.011 0.000 0.984 338 E CA 0.894 57.281 56.400 -0.021 0.000 0.806 338 E CB -0.060 29.631 29.700 -0.015 0.000 0.750 338 E HN 0.380 nan 8.360 nan 0.000 0.458 339 E N -0.149 120.016 120.200 -0.058 0.000 2.150 339 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 339 E C 2.066 178.461 176.600 -0.343 0.000 0.985 339 E CA 0.804 57.069 56.400 -0.224 0.000 0.814 339 E CB -0.130 29.373 29.700 -0.329 0.000 0.752 339 E HN 0.258 nan 8.360 nan 0.000 0.466 340 G N 1.362 110.034 108.800 -0.214 0.000 2.404 340 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.215 340 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.215 340 G C 1.592 176.430 174.900 -0.104 0.000 1.174 340 G CA 0.427 45.419 45.100 -0.181 0.000 0.780 340 G HN 0.111 nan 8.290 nan 0.000 0.537 341 I N 1.278 121.812 120.570 -0.061 0.000 2.353 341 I HA -0.061 4.108 4.170 -0.001 0.000 0.248 341 I C 3.198 179.346 176.117 0.051 0.000 1.119 341 I CA 0.805 62.102 61.300 -0.005 0.000 1.417 341 I CB -0.109 37.889 38.000 -0.003 0.000 1.078 341 I HN 0.230 nan 8.210 nan 0.000 0.421 342 A N 0.847 123.723 122.820 0.092 0.000 1.897 342 A HA -0.054 4.265 4.320 -0.001 0.000 0.215 342 A C 2.549 180.292 177.584 0.265 0.000 1.181 342 A CA 1.548 53.718 52.037 0.222 0.000 0.620 342 A CB -0.759 18.496 19.000 0.424 0.000 0.821 342 A HN 0.386 nan 8.150 nan 0.000 0.443 343 A N -0.661 122.272 122.820 0.188 0.000 1.972 343 A HA 0.037 4.357 4.320 -0.001 0.000 0.219 343 A C 2.174 179.815 177.584 0.095 0.000 1.169 343 A CA 1.771 53.913 52.037 0.175 0.000 0.635 343 A CB -0.658 18.299 19.000 -0.071 0.000 0.810 343 A HN 0.352 nan 8.150 nan 0.000 0.446 344 V N -0.238 119.712 119.914 0.060 0.000 2.407 344 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 344 V C 2.229 178.417 176.094 0.156 0.000 1.041 344 V CA 1.909 64.253 62.300 0.073 0.000 1.040 344 V CB -0.610 31.251 31.823 0.063 0.000 0.671 344 V HN 0.613 nan 8.190 nan 0.000 0.455 345 E N -0.542 119.743 120.200 0.141 0.000 2.347 345 E HA -0.107 4.243 4.350 -0.001 0.000 0.196 345 E C 2.126 178.813 176.600 0.144 0.000 1.008 345 E CA 0.744 57.231 56.400 0.144 0.000 0.852 345 E CB -0.100 29.666 29.700 0.110 0.000 0.783 345 E HN 0.525 nan 8.360 nan 0.000 0.505 346 M N 0.270 119.956 119.600 0.143 0.000 2.296 346 M HA -0.120 4.360 4.480 -0.001 0.000 0.265 346 M C 1.898 178.269 176.300 0.118 0.000 1.064 346 M CA 1.115 56.487 55.300 0.121 0.000 1.109 346 M CB 0.036 32.710 32.600 0.124 0.000 1.396 346 M HN 0.154 nan 8.290 nan 0.000 0.430 347 L N -0.936 120.370 121.223 0.138 0.000 2.217 347 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 347 L C 2.415 179.451 176.870 0.277 0.000 1.107 347 L CA 0.631 55.564 54.840 0.155 0.000 0.783 347 L CB -0.596 41.477 42.059 0.022 0.000 0.919 347 L HN 0.149 nan 8.230 nan 0.000 0.442 348 K N -0.226 120.336 120.400 0.270 0.000 2.166 348 K HA 0.017 4.337 4.320 -0.001 0.000 0.201 348 K C 2.152 178.821 176.600 0.115 0.000 1.052 348 K CA 1.679 58.081 56.287 0.191 0.000 0.969 348 K CB 0.023 32.603 32.500 0.134 0.000 0.761 348 K HN 0.389 nan 8.250 nan 0.000 0.459 349 T N -4.224 110.395 114.554 0.108 0.000 3.034 349 T HA 0.208 4.557 4.350 -0.001 0.000 0.248 349 T C 1.418 176.174 174.700 0.092 0.000 1.040 349 T CA 0.949 63.101 62.100 0.088 0.000 1.107 349 T CB 0.596 69.515 68.868 0.085 0.000 0.932 349 T HN 0.238 nan 8.240 nan 0.000 0.474 350 G N 0.344 109.198 108.800 0.091 0.000 2.179 350 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.220 350 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.220 350 G C -0.043 174.869 174.900 0.019 0.000 0.990 350 G CA 0.121 45.258 45.100 0.061 0.000 0.646 350 G HN 0.910 nan 8.290 nan 0.000 0.517 351 H N -0.952 118.122 119.070 0.007 0.000 3.012 351 H HA 0.601 5.156 4.556 -0.001 0.000 0.367 351 H C 0.068 175.377 175.328 -0.031 0.000 1.211 351 H CA 0.379 56.401 56.048 -0.044 0.000 1.139 351 H CB 2.250 31.956 29.762 -0.093 0.000 1.838 351 H HN 0.975 nan 8.280 nan 0.000 0.550 352 G N 1.751 110.621 108.800 0.117 0.000 2.503 352 G HA2 0.405 4.364 3.960 -0.001 0.000 0.305 352 G HA3 0.405 4.364 3.960 -0.001 0.000 0.305 352 G C -2.381 172.635 174.900 0.193 0.000 1.575 352 G CA -0.596 44.581 45.100 0.128 0.000 0.890 352 G HN 0.535 nan 8.290 nan 0.000 0.612 353 H N -0.470 118.652 119.070 0.087 0.000 2.894 353 H HA 0.661 5.217 4.556 -0.001 0.000 0.367 353 H C -0.711 174.613 175.328 -0.007 0.000 1.144 353 H CA -0.685 55.382 56.048 0.031 0.000 1.180 353 H CB 2.239 32.032 29.762 0.051 0.000 1.758 353 H HN 0.428 nan 8.280 nan 0.000 0.541 354 V N 2.721 122.636 119.914 0.002 0.000 2.435 354 V HA 0.159 4.279 4.120 -0.001 0.000 0.290 354 V C 0.419 176.276 176.094 -0.396 0.000 1.030 354 V CA -0.998 61.163 62.300 -0.231 0.000 0.881 354 V CB 1.466 33.054 31.823 -0.392 0.000 0.983 354 V HN 0.616 nan 8.190 nan 0.000 0.445 355 N N 3.356 121.910 118.700 -0.243 0.000 2.415 355 N HA 0.146 4.885 4.740 -0.001 0.000 0.250 355 N C 0.316 175.710 175.510 -0.194 0.000 1.127 355 N CA 0.058 53.020 53.050 -0.148 0.000 0.945 355 N CB 0.222 38.673 38.487 -0.059 0.000 1.196 355 N HN 0.563 nan 8.380 nan 0.000 0.499 356 Y N 2.037 122.349 120.300 0.020 0.000 2.571 356 Y HA 0.011 4.561 4.550 -0.001 0.000 0.294 356 Y C 1.232 177.147 175.900 0.024 0.000 1.141 356 Y CA 0.694 58.810 58.100 0.028 0.000 1.308 356 Y CB -0.056 38.417 38.460 0.022 0.000 1.002 356 Y HN 0.597 nan 8.280 nan 0.000 0.551 357 N N -0.459 118.318 118.700 0.129 0.000 2.467 357 N HA -0.062 4.677 4.740 -0.001 0.000 0.184 357 N C 0.359 175.896 175.510 0.046 0.000 1.106 357 N CA 0.286 53.388 53.050 0.086 0.000 0.892 357 N CB 0.033 38.560 38.487 0.067 0.000 0.969 357 N HN 0.270 nan 8.380 nan 0.000 0.454 358 N N 0.676 119.387 118.700 0.017 0.000 2.735 358 N HA 0.297 5.037 4.740 -0.001 0.000 0.312 358 N C -1.422 174.075 175.510 -0.023 0.000 1.843 358 N CA -0.093 52.946 53.050 -0.018 0.000 0.945 358 N CB 0.358 38.819 38.487 -0.045 0.000 1.299 358 N HN -0.007 nan 8.380 nan 0.000 0.489 359 I N 2.308 122.883 120.570 0.008 0.000 2.439 359 I HA 0.386 4.555 4.170 -0.001 0.000 0.283 359 I C -2.061 174.049 176.117 -0.013 0.000 1.023 359 I CA -2.098 59.229 61.300 0.044 0.000 1.100 359 I CB 1.864 39.927 38.000 0.105 0.000 1.238 359 I HN 0.143 nan 8.210 nan 0.000 0.445 360 P HA 0.144 nan 4.420 nan 0.000 0.271 360 P C -0.770 176.375 177.300 -0.257 0.000 1.233 360 P CA -0.259 62.694 63.100 -0.245 0.000 0.789 360 P CB 0.932 32.446 31.700 -0.309 0.000 0.951 361 S N 0.090 115.409 115.700 -0.635 0.000 2.779 361 S HA 0.364 4.833 4.470 -0.001 0.000 0.293 361 S C -0.494 173.607 174.600 -0.832 0.000 1.150 361 S CA -0.588 57.144 58.200 -0.780 0.000 1.057 361 S CB 0.986 63.370 63.200 -1.361 0.000 1.021 361 S HN 0.204 nan 8.310 nan 0.000 0.485 362 V N 4.166 123.833 119.914 -0.413 0.000 2.417 362 V HA 0.491 4.610 4.120 -0.001 0.000 0.291 362 V C -0.137 175.782 176.094 -0.292 0.000 1.024 362 V CA -0.634 61.405 62.300 -0.435 0.000 0.861 362 V CB 1.596 32.995 31.823 -0.706 0.000 0.985 362 V HN 0.931 nan 8.190 nan 0.000 0.436 363 M N 4.750 124.268 119.600 -0.136 0.000 2.080 363 M HA 0.427 4.907 4.480 -0.001 0.000 0.350 363 M C -0.834 175.423 176.300 -0.072 0.000 1.173 363 M CA -0.453 54.874 55.300 0.045 0.000 1.052 363 M CB 0.714 33.436 32.600 0.203 0.000 1.577 363 M HN 0.690 nan 8.290 nan 0.000 0.455 364 Y N 2.786 123.133 120.300 0.077 0.000 2.740 364 Y HA 0.152 4.701 4.550 -0.001 0.000 0.356 364 Y C 1.256 177.194 175.900 0.063 0.000 1.101 364 Y CA -0.447 57.683 58.100 0.051 0.000 1.477 364 Y CB -0.638 37.843 38.460 0.034 0.000 1.296 364 Y HN 0.667 nan 8.280 nan 0.000 0.507 365 S N -1.411 114.398 115.700 0.181 0.000 2.640 365 S HA 0.229 4.698 4.470 -0.001 0.000 0.262 365 S C -0.664 173.996 174.600 0.100 0.000 1.232 365 S CA -0.569 57.742 58.200 0.186 0.000 0.988 365 S CB 0.843 64.216 63.200 0.288 0.000 1.034 365 S HN 0.454 nan 8.310 nan 0.000 0.569 366 H N 1.344 120.398 119.070 -0.026 0.000 2.800 366 H HA 0.501 5.056 4.556 -0.001 0.000 0.322 366 H C -2.636 172.559 175.328 -0.222 0.000 0.979 366 H CA -1.538 54.389 56.048 -0.201 0.000 1.277 366 H CB 1.405 30.913 29.762 -0.424 0.000 1.484 366 H HN 0.496 nan 8.280 nan 0.000 0.512 367 P HA 0.031 nan 4.420 nan 0.000 0.271 367 P C -0.521 176.448 177.300 -0.552 0.000 1.218 367 P CA -0.254 62.290 63.100 -0.926 0.000 0.780 367 P CB 1.415 32.560 31.700 -0.925 0.000 0.901 368 E N 0.601 120.537 120.200 -0.439 0.000 2.392 368 E HA 0.216 4.566 4.350 -0.001 0.000 0.264 368 E C -0.286 176.233 176.600 -0.135 0.000 1.024 368 E CA -0.456 55.816 56.400 -0.213 0.000 0.903 368 E CB 0.675 30.238 29.700 -0.228 0.000 0.963 368 E HN 0.217 nan 8.360 nan 0.000 0.432 369 V N 1.536 121.457 119.914 0.012 0.000 2.547 369 V HA 0.725 4.844 4.120 -0.001 0.000 0.299 369 V C -0.223 175.959 176.094 0.147 0.000 1.040 369 V CA -0.586 61.798 62.300 0.140 0.000 0.913 369 V CB 1.488 33.487 31.823 0.293 0.000 0.992 369 V HN 0.786 nan 8.190 nan 0.000 0.449 370 A N 4.267 127.236 122.820 0.249 0.000 2.512 370 A HA 0.758 5.077 4.320 -0.001 0.000 0.294 370 A C -1.601 176.143 177.584 0.267 0.000 1.054 370 A CA -0.660 51.446 52.037 0.114 0.000 0.756 370 A CB 1.002 19.946 19.000 -0.095 0.000 1.293 370 A HN 1.318 nan 8.150 nan 0.000 0.395 371 W N 1.293 122.548 121.300 -0.074 0.000 3.138 371 W HA 0.767 5.426 4.660 -0.001 0.000 0.331 371 W C -1.702 174.732 176.519 -0.141 0.000 1.166 371 W CA -1.255 55.995 57.345 -0.159 0.000 1.212 371 W CB 1.409 30.788 29.460 -0.134 0.000 1.399 371 W HN 0.795 nan 8.180 nan 0.000 0.514 372 V N 4.439 124.304 119.914 -0.083 0.000 2.789 372 V HA 0.911 5.031 4.120 -0.001 0.000 0.311 372 V C 0.400 176.483 176.094 -0.019 0.000 1.073 372 V CA 0.408 62.664 62.300 -0.073 0.000 0.921 372 V CB 1.280 33.054 31.823 -0.082 0.000 1.009 372 V HN 1.891 nan 8.190 nan 0.000 0.426 373 G N 5.358 114.182 108.800 0.039 0.000 2.681 373 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.220 373 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.220 373 G C -0.799 174.184 174.900 0.138 0.000 1.353 373 G CA -0.289 44.855 45.100 0.073 0.000 0.872 373 G HN 0.874 nan 8.290 nan 0.000 0.557 374 K N 0.842 121.317 120.400 0.125 0.000 2.368 374 K HA 0.447 4.767 4.320 -0.001 0.000 0.282 374 K C 0.838 177.560 176.600 0.203 0.000 1.035 374 K CA -0.028 56.332 56.287 0.122 0.000 0.973 374 K CB 0.719 33.241 32.500 0.036 0.000 0.957 374 K HN 0.596 nan 8.250 nan 0.000 0.474 375 T N 2.095 116.743 114.554 0.156 0.000 2.788 375 T HA 0.039 4.388 4.350 -0.001 0.000 0.287 375 T C 1.629 176.235 174.700 -0.157 0.000 1.007 375 T CA -0.384 61.739 62.100 0.037 0.000 1.005 375 T CB 0.676 69.561 68.868 0.029 0.000 1.012 375 T HN 0.443 nan 8.240 nan 0.000 0.530 376 E N 0.672 120.722 120.200 -0.249 0.000 2.077 376 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 376 E C 1.959 178.440 176.600 -0.198 0.000 0.989 376 E CA 1.197 57.418 56.400 -0.298 0.000 0.800 376 E CB 0.037 29.686 29.700 -0.084 0.000 0.746 376 E HN 0.520 nan 8.360 nan 0.000 0.452 377 E N 0.837 120.973 120.200 -0.106 0.000 2.110 377 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 377 E C 1.930 178.499 176.600 -0.052 0.000 0.988 377 E CA 0.950 57.318 56.400 -0.054 0.000 0.804 377 E CB -0.074 29.601 29.700 -0.042 0.000 0.745 377 E HN 0.261 nan 8.360 nan 0.000 0.458 378 Q N -0.306 119.456 119.800 -0.062 0.000 2.226 378 Q HA -0.058 4.281 4.340 -0.001 0.000 0.204 378 Q C 1.986 177.945 176.000 -0.068 0.000 0.975 378 Q CA 0.798 56.577 55.803 -0.040 0.000 0.866 378 Q CB -0.006 28.725 28.738 -0.011 0.000 0.915 378 Q HN 0.313 nan 8.270 nan 0.000 0.440 379 L N 0.011 121.138 121.223 -0.159 0.000 2.270 379 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 379 L C 2.103 178.946 176.870 -0.044 0.000 1.104 379 L CA 0.747 55.472 54.840 -0.191 0.000 0.804 379 L CB -0.107 41.603 42.059 -0.582 0.000 0.937 379 L HN 0.082 nan 8.230 nan 0.000 0.450 380 K N 0.181 120.581 120.400 -0.001 0.000 2.103 380 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 380 K C 1.897 178.524 176.600 0.045 0.000 1.052 380 K CA 1.123 57.461 56.287 0.085 0.000 0.945 380 K CB 0.036 32.589 32.500 0.090 0.000 0.722 380 K HN 0.335 nan 8.250 nan 0.000 0.443 381 E N 0.527 120.737 120.200 0.017 0.000 2.107 381 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 381 E C 1.816 178.425 176.600 0.014 0.000 0.982 381 E CA 0.855 57.263 56.400 0.013 0.000 0.809 381 E CB 0.002 29.704 29.700 0.005 0.000 0.756 381 E HN 0.272 nan 8.360 nan 0.000 0.459 382 A N 0.381 123.208 122.820 0.011 0.000 2.209 382 A HA 0.131 4.451 4.320 -0.001 0.000 0.212 382 A C 1.704 179.304 177.584 0.026 0.000 1.158 382 A CA 0.923 52.969 52.037 0.014 0.000 0.742 382 A CB -0.468 18.537 19.000 0.009 0.000 0.790 382 A HN 0.343 nan 8.150 nan 0.000 0.472 383 G N -0.877 107.946 108.800 0.039 0.000 2.160 383 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.244 383 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.244 383 G C -0.111 174.828 174.900 0.065 0.000 1.022 383 G CA 0.209 45.338 45.100 0.049 0.000 0.741 383 G HN 0.325 nan 8.290 nan 0.000 0.508 384 I N 0.849 121.470 120.570 0.084 0.000 2.331 384 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 384 I C 0.162 176.405 176.117 0.208 0.000 0.998 384 I CA -1.245 60.121 61.300 0.110 0.000 1.267 384 I CB 1.325 39.372 38.000 0.078 0.000 1.386 384 I HN 0.104 nan 8.210 nan 0.000 0.476 385 D N 7.224 127.720 120.400 0.160 0.000 2.312 385 D HA 0.341 4.981 4.640 -0.001 0.000 0.252 385 D C -0.973 175.451 176.300 0.207 0.000 1.150 385 D CA 0.231 54.316 54.000 0.142 0.000 0.870 385 D CB 0.407 41.240 40.800 0.056 0.000 1.153 385 D HN 0.390 nan 8.370 nan 0.000 0.457 386 Y N -0.032 120.279 120.300 0.018 0.000 2.524 386 Y HA 0.551 5.100 4.550 -0.001 0.000 0.347 386 Y C -0.803 175.109 175.900 0.020 0.000 1.005 386 Y CA -1.216 56.898 58.100 0.024 0.000 1.025 386 Y CB 1.269 39.747 38.460 0.030 0.000 1.275 386 Y HN -0.002 nan 8.280 nan 0.000 0.460 387 K N 3.859 124.298 120.400 0.066 0.000 2.138 387 K HA 0.592 4.911 4.320 -0.001 0.000 0.263 387 K C -1.104 175.551 176.600 0.090 0.000 0.965 387 K CA -0.695 55.590 56.287 -0.002 0.000 0.868 387 K CB 2.024 34.540 32.500 0.026 0.000 1.083 387 K HN 0.694 nan 8.250 nan 0.000 0.443 388 I N 1.185 121.773 120.570 0.030 0.000 2.359 388 I HA 0.325 4.495 4.170 -0.001 0.000 0.294 388 I C 0.384 176.527 176.117 0.043 0.000 0.987 388 I CA -0.595 60.750 61.300 0.075 0.000 1.225 388 I CB 1.888 39.913 38.000 0.041 0.000 1.366 388 I HN 0.629 nan 8.210 nan 0.000 0.466 389 G N 5.219 114.058 108.800 0.065 0.000 2.626 389 G HA2 0.569 4.529 3.960 -0.001 0.000 0.304 389 G HA3 0.569 4.529 3.960 -0.001 0.000 0.304 389 G C -1.268 173.670 174.900 0.064 0.000 1.385 389 G CA -0.490 44.639 45.100 0.049 0.000 0.957 389 G HN 0.565 nan 8.290 nan 0.000 0.504 390 K N 1.737 122.172 120.400 0.059 0.000 2.468 390 K HA 0.671 4.990 4.320 -0.001 0.000 0.252 390 K C -2.173 174.510 176.600 0.138 0.000 0.932 390 K CA -0.935 55.398 56.287 0.076 0.000 0.794 390 K CB 2.134 34.607 32.500 -0.044 0.000 1.241 390 K HN 0.321 nan 8.250 nan 0.000 0.428 391 F N 6.183 126.123 119.950 -0.018 0.000 2.617 391 F HA 0.434 4.961 4.527 -0.001 0.000 0.325 391 F C -2.475 173.274 175.800 -0.084 0.000 1.179 391 F CA -1.972 55.990 58.000 -0.064 0.000 0.965 391 F CB 1.640 40.574 39.000 -0.111 0.000 1.232 391 F HN 0.372 nan 8.300 nan 0.000 0.461 392 P HA 0.103 nan 4.420 nan 0.000 0.274 392 P C 0.348 177.376 177.300 -0.455 0.000 1.231 392 P CA 0.066 62.978 63.100 -0.314 0.000 0.790 392 P CB 0.902 32.470 31.700 -0.220 0.000 0.951 393 F N 0.787 120.713 119.950 -0.040 0.000 2.748 393 F HA 0.020 4.546 4.527 -0.001 0.000 0.299 393 F C 2.429 178.205 175.800 -0.040 0.000 1.154 393 F CA 0.777 58.776 58.000 -0.002 0.000 1.446 393 F CB -0.445 38.561 39.000 0.010 0.000 1.112 393 F HN 0.333 nan 8.300 nan 0.000 0.584 394 A N -0.160 122.686 122.820 0.043 0.000 2.014 394 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 394 A C 2.213 179.774 177.584 -0.040 0.000 1.163 394 A CA 1.361 53.404 52.037 0.010 0.000 0.652 394 A CB -0.692 18.301 19.000 -0.012 0.000 0.808 394 A HN 0.246 nan 8.150 nan 0.000 0.449 395 A N -0.675 122.038 122.820 -0.180 0.000 2.275 395 A HA 0.143 4.463 4.320 -0.001 0.000 0.212 395 A C 0.894 178.509 177.584 0.051 0.000 1.201 395 A CA -0.193 51.750 52.037 -0.156 0.000 0.843 395 A CB -0.301 18.426 19.000 -0.455 0.000 0.873 395 A HN 0.492 nan 8.150 nan 0.000 0.492 396 N N 0.223 118.990 118.700 0.112 0.000 2.514 396 N HA 0.125 4.865 4.740 -0.001 0.000 0.277 396 N C 0.644 176.235 175.510 0.135 0.000 1.126 396 N CA 0.216 53.413 53.050 0.245 0.000 0.978 396 N CB 1.123 39.809 38.487 0.331 0.000 1.106 396 N HN 0.138 nan 8.380 nan 0.000 0.461 397 S N 3.552 119.295 115.700 0.071 0.000 2.354 397 S HA -0.113 4.357 4.470 -0.001 0.000 0.219 397 S C 1.731 176.338 174.600 0.011 0.000 1.035 397 S CA 0.925 59.139 58.200 0.023 0.000 1.037 397 S CB -0.127 63.051 63.200 -0.035 0.000 0.956 397 S HN 0.618 nan 8.310 nan 0.000 0.428 398 R N 0.769 121.270 120.500 0.003 0.000 2.189 398 R HA 0.038 4.377 4.340 -0.001 0.000 0.223 398 R C 2.335 178.668 176.300 0.055 0.000 1.092 398 R CA 0.933 57.039 56.100 0.010 0.000 0.989 398 R CB -0.363 29.943 30.300 0.009 0.000 0.876 398 R HN 0.412 nan 8.270 nan 0.000 0.457 399 A N 0.853 123.742 122.820 0.115 0.000 1.898 399 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 399 A C 2.027 179.659 177.584 0.079 0.000 1.181 399 A CA 1.402 53.508 52.037 0.115 0.000 0.620 399 A CB -0.244 18.896 19.000 0.233 0.000 0.819 399 A HN 0.121 nan 8.150 nan 0.000 0.442 400 K N -0.386 120.062 120.400 0.080 0.000 2.148 400 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 400 K C 1.859 178.482 176.600 0.038 0.000 1.050 400 K CA 2.042 58.363 56.287 0.056 0.000 0.942 400 K CB -0.641 31.893 32.500 0.057 0.000 0.724 400 K HN 0.398 nan 8.250 nan 0.000 0.446 401 T N 0.378 114.951 114.554 0.032 0.000 2.867 401 T HA -0.036 4.313 4.350 -0.001 0.000 0.268 401 T C 1.063 175.772 174.700 0.015 0.000 1.057 401 T CA 1.525 63.636 62.100 0.018 0.000 1.136 401 T CB -0.259 68.611 68.868 0.004 0.000 0.874 401 T HN 0.413 nan 8.240 nan 0.000 0.466 402 N N 0.720 119.433 118.700 0.021 0.000 2.336 402 N HA 0.089 4.829 4.740 -0.001 0.000 0.189 402 N C -0.350 175.172 175.510 0.019 0.000 1.113 402 N CA -0.139 52.921 53.050 0.018 0.000 0.858 402 N CB 0.164 38.666 38.487 0.024 0.000 0.970 402 N HN 0.346 nan 8.380 nan 0.000 0.471 403 Q N 0.778 120.592 119.800 0.023 0.000 2.463 403 Q HA -0.189 4.150 4.340 -0.001 0.000 0.299 403 Q C -1.250 174.769 176.000 0.031 0.000 1.353 403 Q CA 0.465 56.281 55.803 0.022 0.000 0.828 403 Q CB -1.187 27.555 28.738 0.007 0.000 1.157 403 Q HN 0.283 nan 8.270 nan 0.000 0.436 404 D N -0.671 119.751 120.400 0.038 0.000 2.846 404 D HA 0.113 4.752 4.640 -0.001 0.000 0.279 404 D C 0.465 176.768 176.300 0.005 0.000 1.222 404 D CA 0.345 54.368 54.000 0.038 0.000 0.769 404 D CB 0.478 41.320 40.800 0.071 0.000 1.299 404 D HN 0.200 nan 8.370 nan 0.000 0.537 405 T N -1.773 112.797 114.554 0.027 0.000 3.122 405 T HA 0.196 4.545 4.350 -0.001 0.000 0.250 405 T C 0.763 175.501 174.700 0.065 0.000 1.067 405 T CA -0.395 61.746 62.100 0.068 0.000 0.966 405 T CB 0.212 69.121 68.868 0.068 0.000 1.002 405 T HN 0.023 nan 8.240 nan 0.000 0.542 406 E N 1.363 121.545 120.200 -0.029 0.000 2.290 406 E HA 0.514 4.863 4.350 -0.001 0.000 0.277 406 E C 0.701 177.252 176.600 -0.083 0.000 1.035 406 E CA 1.109 57.471 56.400 -0.063 0.000 0.873 406 E CB 0.006 29.607 29.700 -0.165 0.000 1.029 406 E HN 0.636 nan 8.360 nan 0.000 0.419 407 G N 2.341 111.182 108.800 0.069 0.000 2.373 407 G HA2 0.158 4.118 3.960 -0.001 0.000 0.634 407 G HA3 0.158 4.118 3.960 -0.001 0.000 0.634 407 G C -1.111 174.035 174.900 0.409 0.000 1.267 407 G CA -0.472 44.698 45.100 0.116 0.000 1.008 407 G HN 0.798 nan 8.290 nan 0.000 0.497 408 F N -2.890 117.266 119.950 0.343 0.000 2.745 408 F HA 0.850 5.377 4.527 -0.001 0.000 0.316 408 F C -0.655 175.257 175.800 0.186 0.000 1.155 408 F CA -1.519 56.571 58.000 0.149 0.000 0.937 408 F CB 1.273 40.313 39.000 0.066 0.000 1.361 408 F HN 0.695 nan 8.300 nan 0.000 0.472 409 V N 1.269 121.396 119.914 0.355 0.000 2.540 409 V HA 0.551 4.670 4.120 -0.001 0.000 0.302 409 V C -0.908 175.433 176.094 0.412 0.000 1.035 409 V CA -0.878 61.618 62.300 0.326 0.000 0.873 409 V CB 1.673 33.613 31.823 0.194 0.000 0.992 409 V HN 0.793 nan 8.190 nan 0.000 0.428 410 K N 4.348 125.007 120.400 0.430 0.000 2.616 410 K HA 0.583 4.903 4.320 -0.001 0.000 0.241 410 K C -1.520 175.256 176.600 0.293 0.000 0.961 410 K CA -0.596 55.901 56.287 0.350 0.000 0.942 410 K CB 1.111 33.864 32.500 0.422 0.000 1.153 410 K HN 0.557 nan 8.250 nan 0.000 0.452 411 I N 4.466 125.135 120.570 0.166 0.000 2.371 411 I HA 0.165 4.334 4.170 -0.001 0.000 0.290 411 I C -0.681 175.529 176.117 0.156 0.000 1.028 411 I CA -0.466 60.909 61.300 0.124 0.000 1.345 411 I CB 0.986 38.971 38.000 -0.025 0.000 1.407 411 I HN 0.422 nan 8.210 nan 0.000 0.501 412 L N 8.313 129.650 121.223 0.190 0.000 2.276 412 L HA 0.544 4.884 4.340 -0.001 0.000 0.286 412 L C -0.122 176.843 176.870 0.159 0.000 1.024 412 L CA -0.247 54.713 54.840 0.201 0.000 0.826 412 L CB 0.666 42.827 42.059 0.170 0.000 1.211 412 L HN 0.429 nan 8.230 nan 0.000 0.422 413 I N -1.488 119.184 120.570 0.170 0.000 2.797 413 I HA 0.639 4.808 4.170 -0.001 0.000 0.307 413 I C -0.238 175.974 176.117 0.159 0.000 1.033 413 I CA -1.038 60.341 61.300 0.131 0.000 1.071 413 I CB 1.834 39.894 38.000 0.099 0.000 1.255 413 I HN 0.322 nan 8.210 nan 0.000 0.445 414 D N 2.093 122.565 120.400 0.120 0.000 2.372 414 D HA 0.200 4.840 4.640 -0.001 0.000 0.243 414 D C 0.769 177.129 176.300 0.100 0.000 1.121 414 D CA 0.131 54.204 54.000 0.121 0.000 0.898 414 D CB 1.669 42.520 40.800 0.085 0.000 1.202 414 D HN 0.593 nan 8.370 nan 0.000 0.428 415 S N 2.369 118.123 115.700 0.091 0.000 2.387 415 S HA -0.105 4.365 4.470 -0.001 0.000 0.226 415 S C 1.600 176.229 174.600 0.049 0.000 1.026 415 S CA 0.700 58.934 58.200 0.057 0.000 0.972 415 S CB -0.010 63.209 63.200 0.032 0.000 0.814 415 S HN 0.513 nan 8.310 nan 0.000 0.477 416 K N 0.716 121.145 120.400 0.049 0.000 2.044 416 K HA -0.039 4.281 4.320 -0.001 0.000 0.204 416 K C 2.164 178.788 176.600 0.039 0.000 1.045 416 K CA 1.589 57.900 56.287 0.040 0.000 0.951 416 K CB -0.169 32.354 32.500 0.037 0.000 0.738 416 K HN 0.473 nan 8.250 nan 0.000 0.443 417 T N -2.145 112.434 114.554 0.042 0.000 3.065 417 T HA 0.131 4.481 4.350 -0.001 0.000 0.252 417 T C 0.265 174.985 174.700 0.033 0.000 1.099 417 T CA 0.236 62.357 62.100 0.035 0.000 1.063 417 T CB 0.062 68.951 68.868 0.035 0.000 0.948 417 T HN 0.340 nan 8.240 nan 0.000 0.506 418 E N 0.745 120.973 120.200 0.046 0.000 3.253 418 E HA -0.253 4.096 4.350 -0.001 0.000 0.284 418 E C 0.331 176.948 176.600 0.028 0.000 0.958 418 E CA 0.615 57.043 56.400 0.046 0.000 0.917 418 E CB -1.218 28.505 29.700 0.039 0.000 1.466 418 E HN 0.860 nan 8.360 nan 0.000 0.455 419 R N 0.709 121.230 120.500 0.034 0.000 2.615 419 R HA 0.452 4.791 4.340 -0.001 0.000 0.270 419 R C 0.191 176.520 176.300 0.047 0.000 1.081 419 R CA -0.468 55.651 56.100 0.033 0.000 1.154 419 R CB 0.493 30.816 30.300 0.038 0.000 1.063 419 R HN -0.029 nan 8.270 nan 0.000 0.519 420 I N 3.882 124.480 120.570 0.048 0.000 2.406 420 I HA -0.034 4.136 4.170 -0.001 0.000 0.293 420 I C 1.052 177.209 176.117 0.067 0.000 1.101 420 I CA -0.100 61.238 61.300 0.062 0.000 1.334 420 I CB 0.583 38.623 38.000 0.066 0.000 1.421 420 I HN 0.643 nan 8.210 nan 0.000 0.513 421 L N 5.734 127.001 121.223 0.075 0.000 2.131 421 L HA 0.229 4.568 4.340 -0.001 0.000 0.206 421 L C 1.184 178.101 176.870 0.077 0.000 1.087 421 L CA 0.365 55.244 54.840 0.065 0.000 0.767 421 L CB -0.356 41.734 42.059 0.051 0.000 0.917 421 L HN 0.746 nan 8.230 nan 0.000 0.441 422 G N -1.136 107.729 108.800 0.109 0.000 2.677 422 G HA2 0.701 4.660 3.960 -0.001 0.000 0.291 422 G HA3 0.701 4.660 3.960 -0.001 0.000 0.291 422 G C -2.085 172.903 174.900 0.146 0.000 1.435 422 G CA 0.078 45.256 45.100 0.131 0.000 0.826 422 G HN 0.061 nan 8.290 nan 0.000 0.491 423 A N 0.462 123.290 122.820 0.013 0.000 2.459 423 A HA 0.777 5.097 4.320 -0.001 0.000 0.296 423 A C -1.603 175.902 177.584 -0.130 0.000 1.039 423 A CA -0.630 51.474 52.037 0.111 0.000 0.698 423 A CB 1.340 20.475 19.000 0.225 0.000 1.261 423 A HN 0.853 nan 8.150 nan 0.000 0.405 424 H N 1.376 120.604 119.070 0.264 0.000 2.906 424 H HA 0.554 5.109 4.556 -0.001 0.000 0.324 424 H C -0.904 174.554 175.328 0.218 0.000 0.973 424 H CA -0.239 55.965 56.048 0.260 0.000 1.321 424 H CB 1.195 31.088 29.762 0.218 0.000 1.535 424 H HN 0.543 nan 8.280 nan 0.000 0.518 425 I N 4.680 125.390 120.570 0.233 0.000 2.355 425 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 425 I C -0.355 175.766 176.117 0.007 0.000 0.999 425 I CA -0.441 60.950 61.300 0.151 0.000 1.163 425 I CB 1.365 39.484 38.000 0.199 0.000 1.316 425 I HN 0.426 nan 8.210 nan 0.000 0.454 426 I N 5.384 125.828 120.570 -0.210 0.000 2.377 426 I HA 0.811 4.981 4.170 -0.001 0.000 0.293 426 I C 0.483 176.476 176.117 -0.206 0.000 0.987 426 I CA -0.246 60.894 61.300 -0.267 0.000 1.185 426 I CB 1.801 39.514 38.000 -0.479 0.000 1.341 426 I HN 0.806 nan 8.210 nan 0.000 0.455 427 G N 6.644 115.213 108.800 -0.385 0.000 2.339 427 G HA2 0.156 4.116 3.960 -0.001 0.000 0.302 427 G HA3 0.156 4.116 3.960 -0.001 0.000 0.302 427 G C -3.304 171.156 174.900 -0.734 0.000 1.425 427 G CA -0.863 43.805 45.100 -0.721 0.000 0.899 427 G HN 0.306 nan 8.290 nan 0.000 0.619 428 P HA 0.056 nan 4.420 nan 0.000 0.264 428 P C 0.691 177.764 177.300 -0.379 0.000 1.183 428 P CA 1.172 63.946 63.100 -0.542 0.000 0.763 428 P CB 0.649 32.137 31.700 -0.354 0.000 0.807 429 N N 1.784 120.365 118.700 -0.198 0.000 2.778 429 N HA -0.317 4.423 4.740 -0.001 0.000 0.249 429 N C 0.744 176.182 175.510 -0.121 0.000 1.069 429 N CA 1.363 54.347 53.050 -0.110 0.000 0.831 429 N CB -1.844 36.608 38.487 -0.058 0.000 1.142 429 N HN 0.447 nan 8.380 nan 0.000 0.573 430 A N 0.097 122.815 122.820 -0.171 0.000 2.032 430 A HA 0.081 4.401 4.320 -0.001 0.000 0.221 430 A C 2.451 179.958 177.584 -0.127 0.000 1.165 430 A CA 2.298 54.269 52.037 -0.112 0.000 0.645 430 A CB -1.202 17.730 19.000 -0.113 0.000 0.807 430 A HN 0.796 nan 8.150 nan 0.000 0.453 431 G N -0.890 107.802 108.800 -0.180 0.000 2.421 431 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.217 431 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.217 431 G C 1.367 176.188 174.900 -0.131 0.000 1.143 431 G CA 0.828 45.797 45.100 -0.219 0.000 0.784 431 G HN 0.503 nan 8.290 nan 0.000 0.541 432 E N -0.122 120.025 120.200 -0.088 0.000 2.122 432 E HA 0.058 4.408 4.350 -0.001 0.000 0.190 432 E C 2.284 178.821 176.600 -0.105 0.000 0.977 432 E CA 0.242 56.599 56.400 -0.070 0.000 0.820 432 E CB -0.290 29.389 29.700 -0.036 0.000 0.770 432 E HN 0.460 nan 8.360 nan 0.000 0.462 433 M N 0.309 119.842 119.600 -0.111 0.000 2.319 433 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 433 M C 1.934 178.058 176.300 -0.293 0.000 1.068 433 M CA 0.596 55.794 55.300 -0.169 0.000 1.118 433 M CB 0.089 32.651 32.600 -0.064 0.000 1.395 433 M HN 0.009 nan 8.290 nan 0.000 0.435 434 I N 0.814 121.261 120.570 -0.204 0.000 2.756 434 I HA -0.096 4.073 4.170 -0.001 0.000 0.262 434 I C 2.113 178.099 176.117 -0.219 0.000 1.225 434 I CA 0.906 62.085 61.300 -0.201 0.000 1.472 434 I CB -0.365 37.547 38.000 -0.148 0.000 1.094 434 I HN 0.266 nan 8.210 nan 0.000 0.454 435 A N -0.632 122.062 122.820 -0.210 0.000 2.015 435 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 435 A C 2.323 179.796 177.584 -0.184 0.000 1.163 435 A CA 1.450 53.381 52.037 -0.178 0.000 0.646 435 A CB -0.553 18.364 19.000 -0.140 0.000 0.806 435 A HN 0.533 nan 8.150 nan 0.000 0.448 436 E N -0.233 119.804 120.200 -0.271 0.000 2.072 436 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 436 E C 2.178 178.661 176.600 -0.195 0.000 0.982 436 E CA 0.762 57.003 56.400 -0.265 0.000 0.803 436 E CB -0.142 29.288 29.700 -0.450 0.000 0.755 436 E HN 0.560 nan 8.360 nan 0.000 0.453 437 A N 0.630 123.276 122.820 -0.291 0.000 2.015 437 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 437 A C 2.274 179.855 177.584 -0.005 0.000 1.163 437 A CA 1.510 53.591 52.037 0.074 0.000 0.646 437 A CB -0.799 18.288 19.000 0.145 0.000 0.806 437 A HN 0.398 nan 8.150 nan 0.000 0.448 438 G N -0.082 108.658 108.800 -0.100 0.000 2.402 438 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 438 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 438 G C 1.527 176.314 174.900 -0.188 0.000 1.162 438 G CA 0.964 45.987 45.100 -0.128 0.000 0.777 438 G HN 0.429 nan 8.290 nan 0.000 0.539 439 L N 0.617 121.718 121.223 -0.204 0.000 2.046 439 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 439 L C 3.433 180.044 176.870 -0.431 0.000 1.077 439 L CA 0.955 55.564 54.840 -0.385 0.000 0.747 439 L CB -0.453 41.517 42.059 -0.148 0.000 0.896 439 L HN 0.320 nan 8.230 nan 0.000 0.432 440 A N 0.151 122.912 122.820 -0.097 0.000 1.865 440 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 440 A C 2.132 179.702 177.584 -0.024 0.000 1.191 440 A CA 1.673 53.725 52.037 0.027 0.000 0.623 440 A CB -0.730 18.358 19.000 0.147 0.000 0.826 440 A HN 0.271 nan 8.150 nan 0.000 0.444 441 L N -0.176 121.020 121.223 -0.044 0.000 2.131 441 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 441 L C 2.493 179.318 176.870 -0.076 0.000 1.092 441 L CA 1.667 56.486 54.840 -0.034 0.000 0.759 441 L CB -0.554 41.490 42.059 -0.025 0.000 0.903 441 L HN 0.345 nan 8.230 nan 0.000 0.435 442 E N -1.046 119.030 120.200 -0.207 0.000 2.072 442 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 442 E C 1.884 178.427 176.600 -0.095 0.000 0.985 442 E CA 1.265 57.523 56.400 -0.236 0.000 0.801 442 E CB -0.131 29.287 29.700 -0.470 0.000 0.750 442 E HN 0.505 nan 8.360 nan 0.000 0.452 443 Y N -0.403 119.909 120.300 0.021 0.000 2.466 443 Y HA 0.281 4.831 4.550 -0.001 0.000 0.272 443 Y C 1.564 177.474 175.900 0.018 0.000 1.169 443 Y CA 0.153 58.264 58.100 0.018 0.000 1.285 443 Y CB -0.111 38.359 38.460 0.017 0.000 1.078 443 Y HN 0.068 nan 8.280 nan 0.000 0.523 444 G N 0.491 109.367 108.800 0.127 0.000 2.221 444 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.265 444 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.265 444 G C 0.453 175.403 174.900 0.083 0.000 1.041 444 G CA 0.092 45.243 45.100 0.086 0.000 0.807 444 G HN 0.666 nan 8.290 nan 0.000 0.502 445 A N -0.089 122.794 122.820 0.105 0.000 2.445 445 A HA 0.718 5.037 4.320 -0.001 0.000 0.242 445 A C 1.082 178.689 177.584 0.039 0.000 1.075 445 A CA 0.886 52.974 52.037 0.085 0.000 0.777 445 A CB 0.387 19.462 19.000 0.126 0.000 1.013 445 A HN 1.997 nan 8.150 nan 0.000 0.493 446 S N 0.969 116.667 115.700 -0.005 0.000 2.707 446 S HA 0.576 5.045 4.470 -0.001 0.000 0.276 446 S C 1.237 175.778 174.600 -0.099 0.000 1.179 446 S CA -0.153 58.017 58.200 -0.050 0.000 0.992 446 S CB 1.271 64.417 63.200 -0.089 0.000 1.030 446 S HN 1.621 nan 8.310 nan 0.000 0.554 447 A N 0.015 122.757 122.820 -0.129 0.000 2.024 447 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 447 A C 2.059 179.421 177.584 -0.370 0.000 1.164 447 A CA 1.791 53.735 52.037 -0.155 0.000 0.643 447 A CB -1.079 17.911 19.000 -0.016 0.000 0.806 447 A HN 0.989 nan 8.150 nan 0.000 0.451 448 E N -0.321 119.460 120.200 -0.699 0.000 2.107 448 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 448 E C 1.037 177.451 176.600 -0.310 0.000 0.982 448 E CA 0.951 56.831 56.400 -0.867 0.000 0.809 448 E CB -0.066 29.085 29.700 -0.916 0.000 0.756 448 E HN 0.510 nan 8.360 nan 0.000 0.459 449 D N -0.056 120.234 120.400 -0.183 0.000 2.218 449 D HA -0.118 4.521 4.640 -0.001 0.000 0.204 449 D C 1.857 178.164 176.300 0.012 0.000 0.976 449 D CA 0.820 54.786 54.000 -0.057 0.000 0.853 449 D CB 0.320 41.111 40.800 -0.014 0.000 0.939 449 D HN 0.153 nan 8.370 nan 0.000 0.481 450 V N 0.926 120.846 119.914 0.011 0.000 2.599 450 V HA 0.004 4.123 4.120 -0.001 0.000 0.245 450 V C 2.459 178.607 176.094 0.090 0.000 1.046 450 V CA 1.157 63.519 62.300 0.104 0.000 1.065 450 V CB -0.453 31.414 31.823 0.074 0.000 0.703 450 V HN 0.104 nan 8.190 nan 0.000 0.464 451 A N 0.129 122.949 122.820 -0.001 0.000 2.070 451 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 451 A C 2.257 179.881 177.584 0.068 0.000 1.159 451 A CA 1.611 53.665 52.037 0.028 0.000 0.656 451 A CB -0.401 18.672 19.000 0.122 0.000 0.800 451 A HN 0.406 nan 8.150 nan 0.000 0.453 452 R N -0.972 119.562 120.500 0.057 0.000 2.246 452 R HA 0.159 4.498 4.340 -0.001 0.000 0.199 452 R C 0.187 176.539 176.300 0.087 0.000 0.984 452 R CA 0.206 56.343 56.100 0.062 0.000 1.015 452 R CB -0.261 30.055 30.300 0.026 0.000 0.930 452 R HN 0.292 nan 8.270 nan 0.000 0.475 453 V N 0.423 120.416 119.914 0.132 0.000 2.614 453 V HA 0.006 4.125 4.120 -0.001 0.000 0.291 453 V C 0.325 176.538 176.094 0.198 0.000 1.049 453 V CA -0.920 61.456 62.300 0.127 0.000 1.038 453 V CB 1.195 33.083 31.823 0.108 0.000 0.980 453 V HN 0.234 nan 8.190 nan 0.000 0.481 454 C N 6.827 126.180 119.300 0.090 0.000 2.492 454 C HA 0.329 4.788 4.460 -0.001 0.000 0.362 454 C C 0.449 175.474 174.990 0.060 0.000 1.207 454 C CA -0.496 58.583 59.018 0.100 0.000 1.626 454 C CB -2.021 25.750 27.740 0.051 0.000 2.239 454 C HN 0.893 nan 8.230 nan 0.000 0.547 455 H N 3.730 122.835 119.070 0.058 0.000 2.580 455 H HA 0.500 5.056 4.556 -0.001 0.000 0.322 455 H C 0.729 176.103 175.328 0.077 0.000 1.082 455 H CA 0.687 56.776 56.048 0.068 0.000 1.383 455 H CB 1.082 30.889 29.762 0.075 0.000 1.450 455 H HN 0.887 nan 8.280 nan 0.000 0.505 456 A N 2.651 125.558 122.820 0.145 0.000 2.507 456 A HA 0.140 4.459 4.320 -0.001 0.000 0.235 456 A C -0.275 177.413 177.584 0.174 0.000 1.070 456 A CA 0.222 52.337 52.037 0.129 0.000 0.768 456 A CB -0.165 18.881 19.000 0.078 0.000 1.011 456 A HN 0.876 nan 8.150 nan 0.000 0.502 457 H N 1.363 120.469 119.070 0.059 0.000 2.524 457 H HA 0.622 5.178 4.556 -0.001 0.000 0.353 457 H C -2.364 172.990 175.328 0.044 0.000 1.136 457 H CA -1.567 54.512 56.048 0.051 0.000 1.193 457 H CB 1.397 31.188 29.762 0.048 0.000 1.558 457 H HN 0.560 nan 8.280 nan 0.000 0.515 458 P HA 0.236 nan 4.420 nan 0.000 0.293 458 P C -1.163 176.044 177.300 -0.155 0.000 1.313 458 P CA -0.504 62.275 63.100 -0.535 0.000 0.787 458 P CB 1.215 32.566 31.700 -0.582 0.000 0.910 459 T N -0.923 113.601 114.554 -0.050 0.000 2.865 459 T HA 0.391 4.740 4.350 -0.001 0.000 0.294 459 T C 1.088 175.848 174.700 0.100 0.000 1.119 459 T CA -0.910 61.214 62.100 0.040 0.000 1.007 459 T CB 0.929 69.845 68.868 0.080 0.000 1.225 459 T HN 0.100 nan 8.240 nan 0.000 0.515 460 L N 1.176 122.488 121.223 0.148 0.000 2.217 460 L HA 0.015 4.354 4.340 -0.001 0.000 0.211 460 L C 2.950 179.987 176.870 0.280 0.000 1.107 460 L CA 1.192 56.198 54.840 0.277 0.000 0.783 460 L CB -0.531 41.678 42.059 0.250 0.000 0.919 460 L HN 0.931 nan 8.230 nan 0.000 0.442 461 S N -0.575 115.252 115.700 0.212 0.000 2.442 461 S HA -0.190 4.280 4.470 -0.001 0.000 0.236 461 S C 1.615 176.319 174.600 0.173 0.000 1.007 461 S CA 0.961 59.312 58.200 0.252 0.000 0.965 461 S CB -0.342 63.046 63.200 0.314 0.000 0.773 461 S HN 0.504 nan 8.310 nan 0.000 0.504 462 E N 1.652 121.903 120.200 0.084 0.000 2.204 462 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 462 E C 2.305 178.753 176.600 -0.253 0.000 0.990 462 E CA 0.906 57.244 56.400 -0.103 0.000 0.821 462 E CB -0.384 29.301 29.700 -0.025 0.000 0.750 462 E HN 0.759 nan 8.360 nan 0.000 0.477 463 A N 0.708 123.452 122.820 -0.127 0.000 2.015 463 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 463 A C 1.846 179.333 177.584 -0.162 0.000 1.163 463 A CA 0.736 52.639 52.037 -0.223 0.000 0.646 463 A CB -0.477 18.381 19.000 -0.237 0.000 0.806 463 A HN 0.281 nan 8.150 nan 0.000 0.448 464 F N 0.643 120.488 119.950 -0.174 0.000 2.128 464 F HA -0.046 4.481 4.527 -0.001 0.000 0.295 464 F C 2.183 177.865 175.800 -0.196 0.000 1.100 464 F CA 1.931 59.867 58.000 -0.105 0.000 1.260 464 F CB -0.203 38.791 39.000 -0.010 0.000 1.009 464 F HN 0.200 nan 8.300 nan 0.000 0.476 465 K N 0.217 120.414 120.400 -0.340 0.000 2.032 465 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 465 K C 1.929 178.310 176.600 -0.365 0.000 1.048 465 K CA 1.894 57.906 56.287 -0.458 0.000 0.927 465 K CB -0.276 31.789 32.500 -0.725 0.000 0.712 465 K HN 0.225 nan 8.250 nan 0.000 0.441 466 E N -0.053 119.856 120.200 -0.486 0.000 2.204 466 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 466 E C 1.814 178.198 176.600 -0.359 0.000 0.989 466 E CA 0.977 57.038 56.400 -0.565 0.000 0.824 466 E CB 0.007 28.901 29.700 -1.344 0.000 0.756 466 E HN 0.455 nan 8.360 nan 0.000 0.477 467 A N 1.181 123.832 122.820 -0.282 0.000 1.970 467 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 467 A C 1.882 179.394 177.584 -0.120 0.000 1.170 467 A CA 1.135 53.118 52.037 -0.090 0.000 0.645 467 A CB -0.443 18.530 19.000 -0.044 0.000 0.816 467 A HN 0.175 nan 8.150 nan 0.000 0.447 468 N N -0.847 117.710 118.700 -0.237 0.000 2.188 468 N HA -0.061 4.678 4.740 -0.001 0.000 0.184 468 N C 1.751 177.303 175.510 0.070 0.000 1.018 468 N CA 1.455 54.413 53.050 -0.154 0.000 0.858 468 N CB -0.250 38.076 38.487 -0.267 0.000 0.989 468 N HN 0.506 nan 8.380 nan 0.000 0.426 469 M N 0.333 119.958 119.600 0.042 0.000 2.117 469 M HA -0.075 4.404 4.480 -0.001 0.000 0.262 469 M C 1.883 178.175 176.300 -0.012 0.000 1.065 469 M CA 1.339 56.719 55.300 0.133 0.000 1.114 469 M CB 0.002 32.601 32.600 -0.002 0.000 1.361 469 M HN 0.244 nan 8.290 nan 0.000 0.408 470 A N -0.216 122.590 122.820 -0.022 0.000 2.067 470 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 470 A C 2.171 179.748 177.584 -0.011 0.000 1.158 470 A CA 1.482 53.503 52.037 -0.028 0.000 0.661 470 A CB -0.824 18.193 19.000 0.028 0.000 0.801 470 A HN 0.609 nan 8.150 nan 0.000 0.452 471 A N -0.452 122.398 122.820 0.050 0.000 1.873 471 A HA -0.015 4.304 4.320 -0.001 0.000 0.215 471 A C 2.104 179.758 177.584 0.117 0.000 1.186 471 A CA 1.555 53.641 52.037 0.082 0.000 0.616 471 A CB -0.732 18.327 19.000 0.098 0.000 0.823 471 A HN 1.025 nan 8.150 nan 0.000 0.442 472 Y N -2.195 118.093 120.300 -0.020 0.000 2.503 472 Y HA 0.414 4.963 4.550 -0.001 0.000 0.277 472 Y C 1.368 177.259 175.900 -0.016 0.000 1.102 472 Y CA 0.611 58.702 58.100 -0.014 0.000 1.261 472 Y CB 0.077 38.530 38.460 -0.011 0.000 1.096 472 Y HN 0.339 nan 8.280 nan 0.000 0.546 473 D N -0.041 119.916 120.400 -0.739 0.000 2.988 473 D HA 0.248 4.887 4.640 -0.001 0.000 0.159 473 D C -1.286 174.809 176.300 -0.343 0.000 1.304 473 D CA -0.178 53.441 54.000 -0.636 0.000 1.564 473 D CB 0.761 40.925 40.800 -1.059 0.000 1.421 473 D HN -0.067 nan 8.370 nan 0.000 0.178 474 K N 0.021 120.237 120.400 -0.307 0.000 2.543 474 K HA 0.776 5.095 4.320 -0.001 0.000 0.255 474 K C -1.659 174.873 176.600 -0.113 0.000 0.934 474 K CA -0.404 55.789 56.287 -0.157 0.000 0.810 474 K CB 2.045 34.469 32.500 -0.127 0.000 1.315 474 K HN 0.328 nan 8.250 nan 0.000 0.433 475 A N 3.745 126.537 122.820 -0.047 0.000 2.354 475 A HA 0.360 4.680 4.320 -0.001 0.000 0.269 475 A C 0.678 178.262 177.584 -0.000 0.000 1.109 475 A CA -0.229 51.803 52.037 -0.008 0.000 0.800 475 A CB 0.084 19.144 19.000 0.101 0.000 1.045 475 A HN 0.752 nan 8.150 nan 0.000 0.489 476 I N 0.418 120.973 120.570 -0.024 0.000 2.546 476 I HA -0.088 4.081 4.170 -0.001 0.000 0.255 476 I C 1.327 177.339 176.117 -0.174 0.000 1.163 476 I CA 1.580 62.809 61.300 -0.117 0.000 1.457 476 I CB -0.423 37.481 38.000 -0.160 0.000 1.092 476 I HN 0.780 nan 8.210 nan 0.000 0.434 477 H N -1.492 117.658 119.070 0.134 0.000 2.542 477 H HA 0.345 4.901 4.556 -0.001 0.000 0.283 477 H C 0.190 175.660 175.328 0.236 0.000 1.059 477 H CA -0.196 55.983 56.048 0.220 0.000 1.162 477 H CB 0.245 30.199 29.762 0.321 0.000 1.539 477 H HN 0.385 nan 8.280 nan 0.000 0.543 478 C N 0.000 119.457 119.300 0.262 0.000 2.653 478 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 478 C CA 0.000 59.094 59.018 0.126 0.000 1.963 478 C CB 0.000 27.792 27.740 0.086 0.000 2.134 478 C HN 0.000 nan 8.230 nan 0.000 0.568