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 1z1g_1_C DATA FIRST_RESID 8 DATA SEQUENCE ERRDLPPNLY IRNNGYYCYR DPRTGKEFGL GRDRRIAITE AIQANIELFS DATA SEQUENCE GHKHKPLTAR INSDNSVTLH SWLDRYEKIL ASRGIKQKTL INYXSKIKAI DATA SEQUENCE RRGLPDAPLE DITTKEIAAX LNGYIDEGKA ASAKLIRSTL SDAFREAIAE DATA SEQUENCE GHITTNHVAA TRAAKSEVRR SRLTADEYLK IYQAAESSPC WLRLAXELAV DATA SEQUENCE VTGQRVGDLC EXKWSDIVDG YLYVEQSKTG VKIAIPTALH IDALGISXKE DATA SEQUENCE TLDKCKEILG GETIIASTRR EPLSSGTVSR YFXRARKASG LSFEGDPPTF DATA SEQUENCE HELRSLSARL YEKQISDKFA QHLLGHKSDT XASQFRDDRG REWDKIEIK 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.598 176.600 -0.003 0.000 1.382 8 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 8 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 9 R N 0.183 120.680 120.500 -0.004 0.000 1.747 9 R HA 0.556 4.896 4.340 0.000 0.000 0.136 9 R C -0.009 176.287 176.300 -0.006 0.000 2.116 9 R CA 0.204 56.302 56.100 -0.003 0.000 1.739 9 R CB 0.662 30.961 30.300 -0.003 0.000 1.333 9 R HN 0.569 nan 8.270 nan 0.000 0.480 10 R N 0.391 120.885 120.500 -0.010 0.000 2.744 10 R HA 0.242 4.582 4.340 0.000 0.000 0.279 10 R C -1.114 175.170 176.300 -0.027 0.000 0.977 10 R CA -0.561 55.529 56.100 -0.017 0.000 0.906 10 R CB 1.763 32.055 30.300 -0.012 0.000 1.197 10 R HN 0.395 nan 8.270 nan 0.000 0.463 11 D N 2.545 122.921 120.400 -0.040 0.000 2.434 11 D HA 0.028 4.668 4.640 0.000 0.000 0.232 11 D C -0.008 176.249 176.300 -0.072 0.000 1.166 11 D CA 0.013 53.982 54.000 -0.053 0.000 0.830 11 D CB 0.253 41.020 40.800 -0.055 0.000 0.960 11 D HN 0.140 nan 8.370 nan 0.000 0.497 12 L N 3.674 124.859 121.223 -0.062 0.000 2.921 12 L HA -0.014 4.326 4.340 0.000 0.000 0.299 12 L C -1.590 175.236 176.870 -0.072 0.000 1.120 12 L CA -0.228 54.573 54.840 -0.065 0.000 1.158 12 L CB -0.753 41.292 42.059 -0.023 0.000 1.518 12 L HN -0.093 nan 8.230 nan 0.000 0.433 13 P HA 0.043 nan 4.420 nan 0.000 0.262 13 P C -2.508 174.709 177.300 -0.139 0.000 1.182 13 P CA -1.028 61.989 63.100 -0.139 0.000 0.761 13 P CB -0.057 31.529 31.700 -0.191 0.000 0.795 14 P HA 0.015 nan 4.420 nan 0.000 0.269 14 P C 0.837 178.067 177.300 -0.117 0.000 1.215 14 P CA 0.280 63.356 63.100 -0.040 0.000 0.780 14 P CB 0.253 31.954 31.700 0.002 0.000 0.898 15 N N -1.307 117.405 118.700 0.020 0.000 2.946 15 N HA -0.171 4.569 4.740 0.000 0.000 0.207 15 N C -0.632 174.541 175.510 -0.562 0.000 0.906 15 N CA 0.911 53.912 53.050 -0.082 0.000 1.035 15 N CB -0.989 37.368 38.487 -0.216 0.000 0.998 15 N HN 0.221 nan 8.380 nan 0.000 0.595 16 L N 1.482 122.438 121.223 -0.445 0.000 2.309 16 L HA 0.488 4.828 4.340 0.000 0.000 0.282 16 L C -0.158 176.670 176.870 -0.071 0.000 1.036 16 L CA -0.352 54.184 54.840 -0.507 0.000 0.806 16 L CB 1.037 42.863 42.059 -0.388 0.000 1.220 16 L HN 0.044 nan 8.230 nan 0.000 0.429 17 Y N 2.879 123.167 120.300 -0.021 0.000 2.602 17 Y HA 0.613 5.163 4.550 0.001 0.000 0.342 17 Y C -0.271 175.671 175.900 0.070 0.000 1.029 17 Y CA -1.266 56.840 58.100 0.010 0.000 1.080 17 Y CB 2.290 40.758 38.460 0.014 0.000 1.284 17 Y HN 0.338 nan 8.280 nan 0.000 0.485 18 I N 1.439 122.175 120.570 0.275 0.000 2.693 18 I HA 0.472 4.643 4.170 0.000 0.000 0.303 18 I C -0.717 175.478 176.117 0.129 0.000 1.025 18 I CA -0.933 60.534 61.300 0.278 0.000 1.086 18 I CB 1.598 39.795 38.000 0.330 0.000 1.268 18 I HN 0.652 nan 8.210 nan 0.000 0.440 19 R N 3.492 124.017 120.500 0.042 0.000 2.700 19 R HA 0.288 4.629 4.340 0.000 0.000 0.253 19 R C 0.644 176.947 176.300 0.005 0.000 1.091 19 R CA -0.565 55.521 56.100 -0.022 0.000 1.104 19 R CB 0.917 31.142 30.300 -0.124 0.000 1.202 19 R HN 0.685 nan 8.270 nan 0.000 0.532 20 N N 0.464 119.164 118.700 -0.001 0.000 2.381 20 N HA -0.129 4.612 4.740 0.000 0.000 0.182 20 N C 0.353 175.869 175.510 0.011 0.000 1.025 20 N CA 0.779 53.834 53.050 0.009 0.000 0.888 20 N CB 0.236 38.726 38.487 0.006 0.000 0.965 20 N HN 0.293 nan 8.380 nan 0.000 0.438 21 N N -0.235 118.469 118.700 0.007 0.000 2.373 21 N HA 0.059 4.799 4.740 0.000 0.000 0.181 21 N C 0.475 175.981 175.510 -0.007 0.000 1.082 21 N CA 0.537 53.591 53.050 0.006 0.000 0.885 21 N CB 0.734 39.228 38.487 0.011 0.000 0.977 21 N HN 0.255 nan 8.380 nan 0.000 0.462 22 G N 0.430 109.215 108.800 -0.025 0.000 2.327 22 G HA2 -0.213 3.747 3.960 0.000 0.000 0.159 22 G HA3 -0.213 3.747 3.960 0.000 0.000 0.159 22 G C -0.685 174.002 174.900 -0.356 0.000 1.056 22 G CA -0.379 44.658 45.100 -0.104 0.000 0.751 22 G HN 0.464 nan 8.290 nan 0.000 0.488 23 Y N 0.494 120.560 120.300 -0.389 0.000 2.377 23 Y HA 0.725 5.276 4.550 0.000 0.000 0.339 23 Y C -0.278 175.448 175.900 -0.291 0.000 1.011 23 Y CA -1.725 56.096 58.100 -0.465 0.000 1.093 23 Y CB 1.324 39.654 38.460 -0.217 0.000 1.201 23 Y HN 0.169 nan 8.280 nan 0.000 0.455 24 Y N 4.206 124.861 120.300 0.592 0.000 2.334 24 Y HA 0.571 5.121 4.550 0.000 0.000 0.328 24 Y C -0.100 175.842 175.900 0.070 0.000 1.130 24 Y CA -0.906 57.298 58.100 0.173 0.000 1.163 24 Y CB 1.194 39.763 38.460 0.181 0.000 1.207 24 Y HN 0.606 nan 8.280 nan 0.000 0.471 25 C N 1.764 121.129 119.300 0.108 0.000 2.898 25 C HA 0.455 4.916 4.460 0.000 0.000 0.304 25 C C -0.972 173.998 174.990 -0.034 0.000 1.237 25 C CA -1.572 57.488 59.018 0.070 0.000 1.529 25 C CB 0.776 28.503 27.740 -0.020 0.000 2.021 25 C HN 0.901 nan 8.230 nan 0.000 0.474 26 Y N 1.350 121.593 120.300 -0.095 0.000 2.409 26 Y HA 0.642 5.192 4.550 0.001 0.000 0.339 26 Y C 0.235 176.032 175.900 -0.172 0.000 1.033 26 Y CA -0.703 57.271 58.100 -0.210 0.000 1.094 26 Y CB 0.722 39.130 38.460 -0.088 0.000 1.210 26 Y HN 0.697 nan 8.280 nan 0.000 0.456 27 R N 4.774 125.401 120.500 0.212 0.000 2.439 27 R HA 0.149 4.489 4.340 0.000 0.000 0.310 27 R C -1.755 174.712 176.300 0.278 0.000 0.955 27 R CA -0.591 55.619 56.100 0.185 0.000 0.853 27 R CB 1.172 31.539 30.300 0.111 0.000 1.171 27 R HN 0.790 nan 8.270 nan 0.000 0.449 28 D N 5.805 126.315 120.400 0.185 0.000 2.343 28 D HA 0.120 4.760 4.640 0.000 0.000 0.255 28 D C -1.485 174.907 176.300 0.154 0.000 1.187 28 D CA -1.961 52.094 54.000 0.090 0.000 0.875 28 D CB 1.663 42.459 40.800 -0.006 0.000 1.136 28 D HN 0.302 nan 8.370 nan 0.000 0.469 29 P HA -0.010 nan 4.420 nan 0.000 0.245 29 P C 1.250 178.606 177.300 0.092 0.000 1.212 29 P CA 0.240 63.423 63.100 0.138 0.000 0.774 29 P CB 0.610 32.393 31.700 0.138 0.000 0.999 30 R N 0.688 121.233 120.500 0.075 0.000 2.061 30 R HA -0.075 4.266 4.340 0.000 0.000 0.230 30 R C 2.185 178.521 176.300 0.060 0.000 1.140 30 R CA 2.652 58.782 56.100 0.051 0.000 0.940 30 R CB -0.512 29.806 30.300 0.030 0.000 0.839 30 R HN 0.246 nan 8.270 nan 0.000 0.429 31 T N -4.882 109.720 114.554 0.080 0.000 3.042 31 T HA 0.266 4.616 4.350 0.000 0.000 0.245 31 T C 1.380 176.131 174.700 0.085 0.000 1.029 31 T CA 0.637 62.785 62.100 0.079 0.000 1.120 31 T CB 0.971 69.897 68.868 0.096 0.000 0.917 31 T HN 0.430 nan 8.240 nan 0.000 0.467 32 G N 1.132 110.001 108.800 0.115 0.000 2.231 32 G HA2 -0.148 3.812 3.960 0.000 0.000 0.206 32 G HA3 -0.148 3.812 3.960 0.000 0.000 0.206 32 G C -0.093 174.884 174.900 0.129 0.000 0.996 32 G CA -0.414 44.758 45.100 0.120 0.000 0.645 32 G HN 0.506 nan 8.290 nan 0.000 0.498 33 K N 2.211 122.686 120.400 0.125 0.000 2.350 33 K HA 0.486 4.807 4.320 0.000 0.000 0.279 33 K C 0.765 177.442 176.600 0.127 0.000 1.027 33 K CA -0.035 56.287 56.287 0.058 0.000 0.969 33 K CB 0.732 33.209 32.500 -0.039 0.000 0.954 33 K HN 0.586 nan 8.250 nan 0.000 0.474 34 E N 1.616 121.816 120.200 -0.000 0.000 2.280 34 E HA 0.439 4.790 4.350 0.000 0.000 0.261 34 E C -0.494 176.083 176.600 -0.038 0.000 1.088 34 E CA -0.574 55.896 56.400 0.117 0.000 0.915 34 E CB 0.740 30.476 29.700 0.060 0.000 1.141 34 E HN 0.209 nan 8.360 nan 0.000 0.433 35 F N -0.842 119.129 119.950 0.034 0.000 2.588 35 F HA 0.374 4.901 4.527 0.000 0.000 0.310 35 F C 0.539 176.415 175.800 0.127 0.000 1.082 35 F CA -0.821 57.215 58.000 0.058 0.000 0.929 35 F CB 1.941 40.955 39.000 0.024 0.000 1.254 35 F HN 0.429 nan 8.300 nan 0.000 0.455 36 G N 2.542 111.551 108.800 0.348 0.000 2.353 36 G HA2 0.505 4.465 3.960 0.000 0.000 0.284 36 G HA3 0.505 4.465 3.960 0.000 0.000 0.284 36 G C 0.182 175.307 174.900 0.374 0.000 1.172 36 G CA -0.364 45.018 45.100 0.469 0.000 0.854 36 G HN 0.640 nan 8.290 nan 0.000 0.485 37 L N 2.097 123.587 121.223 0.444 0.000 2.546 37 L HA 0.565 4.906 4.340 0.000 0.000 0.185 37 L C 1.500 178.413 176.870 0.072 0.000 1.247 37 L CA 0.707 55.700 54.840 0.254 0.000 0.848 37 L CB -0.366 41.873 42.059 0.300 0.000 1.133 37 L HN 0.711 nan 8.230 nan 0.000 0.504 38 G N -1.413 107.386 108.800 -0.002 0.000 2.485 38 G HA2 0.136 4.096 3.960 0.000 0.000 0.182 38 G HA3 0.136 4.096 3.960 0.000 0.000 0.182 38 G C -0.427 174.351 174.900 -0.203 0.000 1.172 38 G CA -0.385 44.598 45.100 -0.195 0.000 0.996 38 G HN -0.152 nan 8.290 nan 0.000 0.496 39 R N 0.060 120.499 120.500 -0.102 0.000 2.250 39 R HA 0.271 4.612 4.340 0.000 0.000 0.194 39 R C -0.151 176.222 176.300 0.122 0.000 0.927 39 R CA 0.161 56.209 56.100 -0.087 0.000 1.052 39 R CB -0.190 30.056 30.300 -0.090 0.000 1.055 39 R HN 0.477 nan 8.270 nan 0.000 0.537 40 D N 0.870 121.363 120.400 0.155 0.000 2.422 40 D HA 0.098 4.738 4.640 0.000 0.000 0.227 40 D C 1.214 177.638 176.300 0.207 0.000 1.190 40 D CA -0.004 54.094 54.000 0.163 0.000 0.905 40 D CB 0.557 41.402 40.800 0.076 0.000 1.034 40 D HN -0.104 nan 8.370 nan 0.000 0.507 41 R N 2.837 123.490 120.500 0.255 0.000 2.159 41 R HA -0.289 4.051 4.340 0.000 0.000 0.249 41 R C 2.053 178.314 176.300 -0.065 0.000 1.136 41 R CA 1.891 57.977 56.100 -0.023 0.000 0.951 41 R CB 0.061 30.345 30.300 -0.026 0.000 0.876 41 R HN 0.513 nan 8.270 nan 0.000 0.440 42 R N -0.049 120.445 120.500 -0.010 0.000 2.136 42 R HA -0.219 4.122 4.340 0.000 0.000 0.242 42 R C 2.220 178.511 176.300 -0.014 0.000 1.131 42 R CA 1.845 57.936 56.100 -0.016 0.000 0.937 42 R CB -0.912 29.390 30.300 0.003 0.000 0.863 42 R HN 0.327 nan 8.270 nan 0.000 0.435 43 I N 1.043 121.621 120.570 0.013 0.000 2.500 43 I HA -0.101 4.069 4.170 0.000 0.000 0.252 43 I C 2.703 178.831 176.117 0.019 0.000 1.142 43 I CA 0.956 62.264 61.300 0.015 0.000 1.451 43 I CB -1.164 36.853 38.000 0.028 0.000 1.093 43 I HN 0.201 nan 8.210 nan 0.000 0.430 44 A N 1.849 124.691 122.820 0.037 0.000 1.841 44 A HA -0.220 4.100 4.320 0.000 0.000 0.216 44 A C 2.226 179.788 177.584 -0.037 0.000 1.199 44 A CA 1.366 53.424 52.037 0.036 0.000 0.621 44 A CB -0.841 18.159 19.000 -0.001 0.000 0.835 44 A HN 0.215 nan 8.150 nan 0.000 0.445 45 I N -0.071 120.440 120.570 -0.100 0.000 2.253 45 I HA -0.371 3.800 4.170 0.000 0.000 0.234 45 I C 2.594 178.666 176.117 -0.075 0.000 0.978 45 I CA 2.635 63.867 61.300 -0.113 0.000 1.271 45 I CB -1.762 36.178 38.000 -0.100 0.000 0.978 45 I HN 0.380 nan 8.210 nan 0.000 0.394 46 T N 1.003 115.528 114.554 -0.049 0.000 2.607 46 T HA -0.202 4.148 4.350 0.000 0.000 0.267 46 T C 1.716 176.398 174.700 -0.029 0.000 1.049 46 T CA 1.703 63.779 62.100 -0.040 0.000 1.162 46 T CB -0.260 68.588 68.868 -0.034 0.000 0.863 46 T HN 0.370 nan 8.240 nan 0.000 0.424 47 E N 1.131 121.327 120.200 -0.007 0.000 2.153 47 E HA -0.086 4.265 4.350 0.000 0.000 0.194 47 E C 2.531 179.185 176.600 0.091 0.000 0.988 47 E CA 1.027 57.440 56.400 0.022 0.000 0.811 47 E CB -0.453 29.270 29.700 0.038 0.000 0.746 47 E HN 0.531 nan 8.360 nan 0.000 0.466 48 A N 2.335 125.185 122.820 0.050 0.000 1.841 48 A HA -0.202 4.118 4.320 0.000 0.000 0.216 48 A C 2.327 179.918 177.584 0.013 0.000 1.199 48 A CA 1.687 53.711 52.037 -0.023 0.000 0.621 48 A CB -0.801 18.076 19.000 -0.205 0.000 0.835 48 A HN 0.203 nan 8.150 nan 0.000 0.445 49 I N -0.983 119.557 120.570 -0.049 0.000 2.151 49 I HA -0.331 3.839 4.170 0.000 0.000 0.243 49 I C 2.667 178.774 176.117 -0.017 0.000 1.080 49 I CA 1.843 63.108 61.300 -0.058 0.000 1.339 49 I CB -1.510 36.443 38.000 -0.079 0.000 1.039 49 I HN 0.451 nan 8.210 nan 0.000 0.409 50 Q N 0.926 120.722 119.800 -0.007 0.000 2.118 50 Q HA -0.269 4.072 4.340 0.000 0.000 0.211 50 Q C 2.422 178.440 176.000 0.029 0.000 0.998 50 Q CA 2.638 58.436 55.803 -0.008 0.000 0.872 50 Q CB -0.254 28.463 28.738 -0.034 0.000 0.925 50 Q HN 0.664 nan 8.270 nan 0.000 0.414 51 A N 0.731 123.612 122.820 0.103 0.000 2.015 51 A HA -0.160 4.161 4.320 0.000 0.000 0.219 51 A C 1.655 179.352 177.584 0.189 0.000 1.163 51 A CA 1.349 53.453 52.037 0.111 0.000 0.646 51 A CB -0.346 18.664 19.000 0.016 0.000 0.806 51 A HN 0.333 nan 8.150 nan 0.000 0.448 52 N N 0.150 118.962 118.700 0.187 0.000 2.309 52 N HA -0.052 4.688 4.740 0.000 0.000 0.182 52 N C 1.405 176.950 175.510 0.058 0.000 1.018 52 N CA 1.433 54.556 53.050 0.122 0.000 0.876 52 N CB -0.326 38.132 38.487 -0.049 0.000 0.972 52 N HN 0.650 nan 8.380 nan 0.000 0.434 53 I N 0.016 120.593 120.570 0.012 0.000 2.703 53 I HA -0.068 4.102 4.170 0.000 0.000 0.259 53 I C 2.143 178.347 176.117 0.144 0.000 1.151 53 I CA 0.418 61.728 61.300 0.017 0.000 1.470 53 I CB -0.348 37.604 38.000 -0.079 0.000 1.112 53 I HN 0.028 nan 8.210 nan 0.000 0.437 54 E N 2.922 123.185 120.200 0.105 0.000 2.086 54 E HA -0.247 4.103 4.350 0.000 0.000 0.200 54 E C 2.032 178.710 176.600 0.131 0.000 1.012 54 E CA 1.899 58.359 56.400 0.100 0.000 0.812 54 E CB -0.918 28.806 29.700 0.040 0.000 0.743 54 E HN 0.494 nan 8.360 nan 0.000 0.453 55 L N -0.900 120.423 121.223 0.166 0.000 2.131 55 L HA -0.059 4.281 4.340 0.000 0.000 0.210 55 L C 2.058 179.001 176.870 0.121 0.000 1.092 55 L CA 0.821 55.740 54.840 0.131 0.000 0.759 55 L CB -0.441 41.725 42.059 0.177 0.000 0.903 55 L HN 0.103 nan 8.230 nan 0.000 0.435 56 F N 0.263 120.230 119.950 0.029 0.000 2.722 56 F HA -0.113 4.414 4.527 0.000 0.000 0.298 56 F C 1.222 177.045 175.800 0.039 0.000 1.175 56 F CA 0.792 58.809 58.000 0.028 0.000 1.462 56 F CB -0.180 38.831 39.000 0.019 0.000 1.111 56 F HN 0.222 nan 8.300 nan 0.000 0.592 57 S N -2.626 113.166 115.700 0.154 0.000 3.907 57 S HA 0.229 4.699 4.470 0.000 0.000 0.094 57 S C 0.790 175.468 174.600 0.130 0.000 0.860 57 S CA -0.419 57.859 58.200 0.131 0.000 0.828 57 S CB -0.998 62.312 63.200 0.185 0.000 1.108 57 S HN 0.584 nan 8.310 nan 0.000 0.715 58 G N 1.328 110.176 108.800 0.079 0.000 2.320 58 G HA2 -0.368 3.593 3.960 0.000 0.000 0.293 58 G HA3 -0.368 3.593 3.960 0.000 0.000 0.293 58 G C 0.138 175.086 174.900 0.080 0.000 1.023 58 G CA 1.456 46.589 45.100 0.055 0.000 0.692 58 G HN 1.083 nan 8.290 nan 0.000 0.540 59 H N 0.192 119.275 119.070 0.022 0.000 2.742 59 H HA 0.535 5.091 4.556 0.000 0.000 0.302 59 H C 0.288 175.634 175.328 0.029 0.000 1.069 59 H CA -0.446 55.616 56.048 0.024 0.000 1.446 59 H CB 0.419 30.202 29.762 0.034 0.000 1.462 59 H HN 0.136 nan 8.280 nan 0.000 0.499 60 K N 2.071 122.625 120.400 0.257 0.000 2.350 60 K HA 0.166 4.486 4.320 0.000 0.000 0.241 60 K C -1.076 175.637 176.600 0.188 0.000 0.994 60 K CA -0.886 55.502 56.287 0.167 0.000 0.839 60 K CB 1.275 33.833 32.500 0.098 0.000 1.244 60 K HN 0.643 nan 8.250 nan 0.000 0.443 61 H N 1.474 120.567 119.070 0.038 0.000 2.846 61 H HA 0.206 4.763 4.556 0.000 0.000 0.278 61 H C -0.770 174.569 175.328 0.018 0.000 1.117 61 H CA -0.370 55.692 56.048 0.023 0.000 1.406 61 H CB 0.484 30.245 29.762 -0.001 0.000 1.445 61 H HN 0.097 nan 8.280 nan 0.000 0.469 62 K N 7.158 127.567 120.400 0.015 0.000 2.262 62 K HA 0.191 4.511 4.320 0.000 0.000 0.282 62 K C -2.404 174.182 176.600 -0.024 0.000 1.066 62 K CA -1.825 54.478 56.287 0.028 0.000 0.901 62 K CB 1.107 33.600 32.500 -0.012 0.000 1.089 62 K HN 0.634 nan 8.250 nan 0.000 0.476 63 P HA -0.203 nan 4.420 nan 0.000 0.267 63 P C 0.870 178.171 177.300 0.001 0.000 1.158 63 P CA -0.025 63.123 63.100 0.080 0.000 0.756 63 P CB 0.397 32.142 31.700 0.074 0.000 0.766 64 L N 3.939 125.169 121.223 0.010 0.000 1.994 64 L HA -0.154 4.186 4.340 0.000 0.000 0.208 64 L C 2.116 178.980 176.870 -0.008 0.000 1.071 64 L CA 2.320 57.152 54.840 -0.013 0.000 0.745 64 L CB -1.892 40.170 42.059 0.005 0.000 0.892 64 L HN 0.449 nan 8.230 nan 0.000 0.431 65 T N 0.169 114.726 114.554 0.005 0.000 2.634 65 T HA -0.406 3.944 4.350 0.000 0.000 0.256 65 T C 1.773 176.469 174.700 -0.006 0.000 1.131 65 T CA 2.336 64.438 62.100 0.003 0.000 1.149 65 T CB -1.089 67.785 68.868 0.010 0.000 0.849 65 T HN 0.543 nan 8.240 nan 0.000 0.457 66 A N 2.277 125.091 122.820 -0.009 0.000 1.827 66 A HA -0.162 4.158 4.320 0.000 0.000 0.215 66 A C 2.282 179.851 177.584 -0.025 0.000 1.212 66 A CA 2.108 54.135 52.037 -0.017 0.000 0.624 66 A CB -0.855 18.135 19.000 -0.016 0.000 0.853 66 A HN 0.625 nan 8.150 nan 0.000 0.450 67 R N -0.406 120.073 120.500 -0.035 0.000 2.316 67 R HA -0.180 4.160 4.340 0.000 0.000 0.257 67 R C 1.727 178.009 176.300 -0.030 0.000 1.198 67 R CA 1.598 57.674 56.100 -0.040 0.000 1.026 67 R CB -0.783 29.483 30.300 -0.057 0.000 0.872 67 R HN 0.610 nan 8.270 nan 0.000 0.482 68 I N 0.505 121.061 120.570 -0.023 0.000 2.272 68 I HA -0.183 3.987 4.170 0.000 0.000 0.235 68 I C 2.082 178.189 176.117 -0.016 0.000 1.071 68 I CA 0.663 61.953 61.300 -0.017 0.000 1.374 68 I CB -0.317 37.677 38.000 -0.011 0.000 1.121 68 I HN 0.069 nan 8.210 nan 0.000 0.420 69 N N 0.834 119.525 118.700 -0.015 0.000 2.133 69 N HA -0.201 4.539 4.740 0.000 0.000 0.193 69 N C 1.800 177.297 175.510 -0.020 0.000 1.012 69 N CA 1.478 54.519 53.050 -0.015 0.000 0.871 69 N CB -0.319 38.160 38.487 -0.014 0.000 1.011 69 N HN 0.217 nan 8.380 nan 0.000 0.435 70 S N 0.859 116.544 115.700 -0.025 0.000 2.555 70 S HA -0.207 4.263 4.470 0.000 0.000 0.267 70 S C 1.335 175.917 174.600 -0.031 0.000 1.109 70 S CA 1.674 59.855 58.200 -0.031 0.000 1.578 70 S CB -0.741 62.440 63.200 -0.033 0.000 1.234 70 S HN 0.375 nan 8.310 nan 0.000 0.413 71 D N 1.298 121.681 120.400 -0.028 0.000 2.322 71 D HA -0.115 4.525 4.640 0.000 0.000 0.210 71 D C 1.335 177.621 176.300 -0.024 0.000 0.983 71 D CA 1.245 55.229 54.000 -0.027 0.000 0.902 71 D CB -0.507 40.280 40.800 -0.022 0.000 0.905 71 D HN 0.686 nan 8.370 nan 0.000 0.483 72 N N -1.313 117.375 118.700 -0.021 0.000 2.270 72 N HA 0.022 4.762 4.740 0.000 0.000 0.198 72 N C -0.323 175.177 175.510 -0.016 0.000 1.117 72 N CA -0.142 52.901 53.050 -0.013 0.000 0.845 72 N CB 0.640 39.124 38.487 -0.004 0.000 0.980 72 N HN -0.010 nan 8.380 nan 0.000 0.486 73 S N -1.452 114.224 115.700 -0.039 0.000 2.607 73 S HA 0.503 4.973 4.470 0.000 0.000 0.273 73 S C 0.206 174.732 174.600 -0.124 0.000 1.148 73 S CA -0.896 57.263 58.200 -0.068 0.000 0.833 73 S CB 1.206 64.396 63.200 -0.016 0.000 1.130 73 S HN -0.134 nan 8.310 nan 0.000 0.470 74 V N 0.805 120.581 119.914 -0.230 0.000 4.335 74 V HA 0.204 4.324 4.120 0.000 0.000 0.302 74 V C 1.125 177.145 176.094 -0.125 0.000 0.931 74 V CA 0.979 63.123 62.300 -0.259 0.000 1.021 74 V CB -0.400 31.142 31.823 -0.467 0.000 1.156 74 V HN 1.235 nan 8.190 nan 0.000 0.448 75 T N -1.396 113.110 114.554 -0.081 0.000 3.767 75 T HA 0.295 4.645 4.350 0.000 0.000 0.360 75 T C -0.143 174.594 174.700 0.060 0.000 1.181 75 T CA -0.384 61.706 62.100 -0.016 0.000 1.110 75 T CB 0.690 69.550 68.868 -0.013 0.000 1.201 75 T HN 0.490 nan 8.240 nan 0.000 0.474 76 L N 4.978 126.244 121.223 0.071 0.000 1.951 76 L HA -0.059 4.281 4.340 0.000 0.000 0.222 76 L C 2.281 179.272 176.870 0.202 0.000 1.078 76 L CA 2.323 57.246 54.840 0.139 0.000 0.778 76 L CB -1.200 40.944 42.059 0.142 0.000 0.893 76 L HN 0.913 nan 8.230 nan 0.000 0.436 77 H N -1.773 117.307 119.070 0.017 0.000 2.319 77 H HA -0.173 4.383 4.556 0.000 0.000 0.297 77 H C 2.394 177.731 175.328 0.015 0.000 1.097 77 H CA 1.354 57.404 56.048 0.004 0.000 1.285 77 H CB -0.083 29.678 29.762 -0.002 0.000 1.368 77 H HN 0.472 nan 8.280 nan 0.000 0.495 78 S N 0.486 116.278 115.700 0.152 0.000 2.400 78 S HA -0.177 4.293 4.470 0.000 0.000 0.232 78 S C 1.902 176.587 174.600 0.141 0.000 1.025 78 S CA 1.288 59.553 58.200 0.108 0.000 0.993 78 S CB -0.357 62.889 63.200 0.077 0.000 0.808 78 S HN 0.671 nan 8.310 nan 0.000 0.478 79 W N 1.318 122.603 121.300 -0.024 0.000 2.539 79 W HA 0.060 4.720 4.660 -0.000 0.000 0.281 79 W C 1.338 177.868 176.519 0.019 0.000 1.220 79 W CA 0.251 57.584 57.345 -0.020 0.000 1.332 79 W CB -0.360 29.057 29.460 -0.072 0.000 1.095 79 W HN 0.305 nan 8.180 nan 0.000 0.571 80 L N 1.157 122.223 121.223 -0.261 0.000 2.042 80 L HA -0.256 4.084 4.340 0.000 0.000 0.210 80 L C 2.394 179.137 176.870 -0.211 0.000 1.076 80 L CA 1.824 56.472 54.840 -0.320 0.000 0.749 80 L CB -1.124 40.822 42.059 -0.189 0.000 0.893 80 L HN -0.095 nan 8.230 nan 0.000 0.432 81 D N -0.075 120.251 120.400 -0.123 0.000 2.123 81 D HA -0.227 4.413 4.640 0.000 0.000 0.196 81 D C 2.319 178.547 176.300 -0.121 0.000 0.992 81 D CA 1.462 55.413 54.000 -0.082 0.000 0.833 81 D CB 0.083 40.869 40.800 -0.022 0.000 0.954 81 D HN 0.222 nan 8.370 nan 0.000 0.455 82 R N -0.519 119.883 120.500 -0.162 0.000 2.119 82 R HA -0.133 4.208 4.340 0.000 0.000 0.222 82 R C 2.229 178.308 176.300 -0.369 0.000 1.088 82 R CA 0.504 56.492 56.100 -0.188 0.000 0.984 82 R CB -0.489 29.782 30.300 -0.049 0.000 0.884 82 R HN 0.107 nan 8.270 nan 0.000 0.447 83 Y N 2.074 121.899 120.300 -0.792 0.000 2.014 83 Y HA -0.323 4.227 4.550 0.000 0.000 0.272 83 Y C 1.651 177.329 175.900 -0.370 0.000 1.164 83 Y CA 2.338 59.971 58.100 -0.779 0.000 1.114 83 Y CB -0.466 37.538 38.460 -0.762 0.000 0.961 83 Y HN 0.169 nan 8.280 nan 0.000 0.489 84 E N 0.247 120.292 120.200 -0.258 0.000 2.110 84 E HA -0.379 3.971 4.350 0.000 0.000 0.225 84 E C 2.201 178.646 176.600 -0.257 0.000 1.063 84 E CA 2.364 58.626 56.400 -0.230 0.000 0.906 84 E CB -0.488 29.141 29.700 -0.119 0.000 0.795 84 E HN 0.497 nan 8.360 nan 0.000 0.479 85 K N 0.164 120.448 120.400 -0.193 0.000 2.160 85 K HA -0.168 4.152 4.320 0.000 0.000 0.206 85 K C 2.236 178.737 176.600 -0.166 0.000 1.047 85 K CA 1.109 57.309 56.287 -0.146 0.000 0.930 85 K CB -0.232 32.209 32.500 -0.097 0.000 0.720 85 K HN 0.145 nan 8.250 nan 0.000 0.450 86 I N 0.636 121.071 120.570 -0.225 0.000 2.394 86 I HA -0.278 3.892 4.170 0.000 0.000 0.251 86 I C 1.769 177.758 176.117 -0.213 0.000 1.136 86 I CA 0.793 61.978 61.300 -0.193 0.000 1.425 86 I CB -0.101 37.776 38.000 -0.206 0.000 1.079 86 I HN 0.041 nan 8.210 nan 0.000 0.425 87 L N 0.636 121.665 121.223 -0.323 0.000 1.994 87 L HA -0.179 4.161 4.340 0.000 0.000 0.208 87 L C 2.740 179.507 176.870 -0.172 0.000 1.071 87 L CA 2.105 56.787 54.840 -0.264 0.000 0.745 87 L CB -1.260 40.611 42.059 -0.313 0.000 0.892 87 L HN 0.209 nan 8.230 nan 0.000 0.431 88 A N -1.538 121.186 122.820 -0.159 0.000 2.009 88 A HA -0.316 4.004 4.320 0.000 0.000 0.222 88 A C 2.625 180.152 177.584 -0.095 0.000 1.175 88 A CA 2.367 54.333 52.037 -0.118 0.000 0.651 88 A CB -0.919 18.022 19.000 -0.099 0.000 0.815 88 A HN 0.412 nan 8.150 nan 0.000 0.459 89 S N -1.263 114.382 115.700 -0.091 0.000 2.395 89 S HA -0.080 4.390 4.470 0.000 0.000 0.225 89 S C 1.984 176.549 174.600 -0.058 0.000 1.027 89 S CA 0.864 59.025 58.200 -0.065 0.000 0.965 89 S CB -0.269 62.898 63.200 -0.056 0.000 0.812 89 S HN 0.646 nan 8.310 nan 0.000 0.482 90 R N 0.502 120.962 120.500 -0.067 0.000 2.226 90 R HA -0.053 4.287 4.340 0.000 0.000 0.246 90 R C 1.085 177.357 176.300 -0.045 0.000 1.161 90 R CA 0.656 56.727 56.100 -0.048 0.000 0.997 90 R CB -0.599 29.672 30.300 -0.049 0.000 0.870 90 R HN 0.459 nan 8.270 nan 0.000 0.465 91 G N 1.176 109.941 108.800 -0.058 0.000 2.694 91 G HA2 -0.240 3.720 3.960 0.000 0.000 0.247 91 G HA3 -0.240 3.720 3.960 0.000 0.000 0.247 91 G C -0.349 174.514 174.900 -0.062 0.000 0.989 91 G CA -0.272 44.796 45.100 -0.054 0.000 1.252 91 G HN 0.217 nan 8.290 nan 0.000 0.483 92 I N 0.158 120.676 120.570 -0.086 0.000 3.074 92 I HA 0.465 4.635 4.170 0.000 0.000 0.310 92 I C 0.408 176.460 176.117 -0.108 0.000 1.153 92 I CA -1.254 59.980 61.300 -0.109 0.000 0.993 92 I CB 2.218 40.112 38.000 -0.177 0.000 1.237 92 I HN 0.264 nan 8.210 nan 0.000 0.443 93 K N 1.889 122.224 120.400 -0.108 0.000 2.298 93 K HA 0.126 4.446 4.320 0.000 0.000 0.280 93 K C 0.876 177.407 176.600 -0.114 0.000 1.032 93 K CA -0.080 56.150 56.287 -0.094 0.000 0.958 93 K CB 1.015 33.472 32.500 -0.071 0.000 0.978 93 K HN 0.538 nan 8.250 nan 0.000 0.472 94 Q N 2.302 122.047 119.800 -0.091 0.000 2.197 94 Q HA -0.306 4.034 4.340 0.000 0.000 0.211 94 Q C 1.511 177.453 176.000 -0.096 0.000 0.993 94 Q CA 1.915 57.665 55.803 -0.089 0.000 0.883 94 Q CB -0.180 28.519 28.738 -0.065 0.000 0.916 94 Q HN 0.525 nan 8.270 nan 0.000 0.418 95 K N 0.441 120.788 120.400 -0.089 0.000 2.137 95 K HA -0.048 4.272 4.320 0.000 0.000 0.202 95 K C 1.996 178.531 176.600 -0.109 0.000 1.052 95 K CA 1.322 57.562 56.287 -0.078 0.000 0.961 95 K CB 0.057 32.525 32.500 -0.053 0.000 0.741 95 K HN 0.178 nan 8.250 nan 0.000 0.452 96 T N 2.515 116.976 114.554 -0.155 0.000 2.592 96 T HA -0.281 4.070 4.350 0.000 0.000 0.267 96 T C 1.692 176.125 174.700 -0.445 0.000 1.060 96 T CA 1.848 63.787 62.100 -0.269 0.000 1.167 96 T CB -0.542 68.131 68.868 -0.324 0.000 0.863 96 T HN 0.287 nan 8.240 nan 0.000 0.431 97 L N 0.372 121.349 121.223 -0.411 0.000 1.997 97 L HA -0.235 4.105 4.340 0.000 0.000 0.227 97 L C 2.302 179.079 176.870 -0.156 0.000 1.087 97 L CA 1.984 56.623 54.840 -0.335 0.000 0.797 97 L CB -0.471 41.469 42.059 -0.198 0.000 0.902 97 L HN 0.219 nan 8.230 nan 0.000 0.441 98 I N -0.057 120.459 120.570 -0.090 0.000 2.361 98 I HA -0.281 3.889 4.170 0.000 0.000 0.251 98 I C 2.061 178.200 176.117 0.038 0.000 1.133 98 I CA 1.685 62.973 61.300 -0.020 0.000 1.413 98 I CB -0.695 37.291 38.000 -0.024 0.000 1.073 98 I HN 0.377 nan 8.210 nan 0.000 0.424 99 N N -0.698 118.031 118.700 0.050 0.000 2.007 99 N HA -0.196 4.544 4.740 0.000 0.000 0.197 99 N C 0.398 176.053 175.510 0.242 0.000 1.050 99 N CA 1.013 54.143 53.050 0.134 0.000 0.856 99 N CB -0.273 38.310 38.487 0.159 0.000 1.050 99 N HN 0.088 nan 8.380 nan 0.000 0.423 103 K N 2.374 122.816 120.400 0.070 0.000 1.985 103 K HA 0.102 4.422 4.320 0.000 0.000 0.210 103 K C 1.827 178.440 176.600 0.022 0.000 1.047 103 K CA 1.431 57.748 56.287 0.050 0.000 0.932 103 K CB -0.828 31.691 32.500 0.032 0.000 0.716 103 K HN 0.385 nan 8.250 nan 0.000 0.439 104 I N 2.011 122.595 120.570 0.023 0.000 2.151 104 I HA -0.421 3.749 4.170 0.000 0.000 0.236 104 I C 2.788 178.876 176.117 -0.048 0.000 1.000 104 I CA 1.953 63.242 61.300 -0.020 0.000 1.285 104 I CB -0.529 37.475 38.000 0.007 0.000 0.994 104 I HN 0.263 nan 8.210 nan 0.000 0.396 105 K N 0.594 120.978 120.400 -0.027 0.000 2.071 105 K HA -0.362 3.958 4.320 0.000 0.000 0.217 105 K C 2.158 178.751 176.600 -0.012 0.000 1.054 105 K CA 2.297 58.566 56.287 -0.030 0.000 0.937 105 K CB -0.387 32.114 32.500 0.001 0.000 0.719 105 K HN 0.424 nan 8.250 nan 0.000 0.454 106 A N 1.033 123.870 122.820 0.027 0.000 1.896 106 A HA -0.247 4.073 4.320 0.000 0.000 0.220 106 A C 2.150 179.741 177.584 0.011 0.000 1.206 106 A CA 2.327 54.404 52.037 0.067 0.000 0.647 106 A CB -0.776 18.288 19.000 0.105 0.000 0.828 106 A HN 0.421 nan 8.150 nan 0.000 0.455 107 I N -0.665 119.882 120.570 -0.037 0.000 2.252 107 I HA -0.277 3.893 4.170 0.000 0.000 0.245 107 I C 2.655 178.738 176.117 -0.056 0.000 1.102 107 I CA 1.412 62.676 61.300 -0.060 0.000 1.385 107 I CB -0.380 37.574 38.000 -0.077 0.000 1.064 107 I HN 0.291 nan 8.210 nan 0.000 0.414 108 R N 0.395 120.800 120.500 -0.159 0.000 2.133 108 R HA -0.254 4.087 4.340 0.000 0.000 0.245 108 R C 2.359 178.714 176.300 0.093 0.000 1.137 108 R CA 1.652 57.572 56.100 -0.300 0.000 0.947 108 R CB -0.763 29.302 30.300 -0.391 0.000 0.865 108 R HN 0.362 nan 8.270 nan 0.000 0.437 109 R N 0.336 120.868 120.500 0.053 0.000 2.276 109 R HA -0.052 4.288 4.340 0.000 0.000 0.203 109 R C 1.963 178.311 176.300 0.079 0.000 1.017 109 R CA 1.024 57.177 56.100 0.089 0.000 1.010 109 R CB 0.042 30.391 30.300 0.081 0.000 0.900 109 R HN 0.375 nan 8.270 nan 0.000 0.469 110 G N -0.307 108.520 108.800 0.045 0.000 2.656 110 G HA2 0.140 4.100 3.960 0.000 0.000 0.211 110 G HA3 0.140 4.100 3.960 0.000 0.000 0.211 110 G C 0.538 175.452 174.900 0.024 0.000 1.137 110 G CA -0.200 44.901 45.100 0.002 0.000 0.802 110 G HN 0.036 nan 8.290 nan 0.000 0.527 111 L N 0.793 122.058 121.223 0.070 0.000 2.354 111 L HA 0.406 4.746 4.340 0.000 0.000 0.269 111 L C -2.306 174.626 176.870 0.103 0.000 1.005 111 L CA -1.964 52.924 54.840 0.079 0.000 0.819 111 L CB 2.518 44.624 42.059 0.078 0.000 1.311 111 L HN -0.116 nan 8.230 nan 0.000 0.423 112 P HA -0.067 nan 4.420 nan 0.000 0.267 112 P C -0.683 176.565 177.300 -0.087 0.000 1.201 112 P CA 0.059 63.136 63.100 -0.038 0.000 0.775 112 P CB 0.482 32.166 31.700 -0.027 0.000 0.854 113 D N 0.981 121.242 120.400 -0.232 0.000 3.110 113 D HA 0.335 4.975 4.640 0.000 0.000 0.254 113 D C 0.196 176.426 176.300 -0.118 0.000 1.283 113 D CA -0.206 53.628 54.000 -0.277 0.000 0.944 113 D CB -0.569 39.919 40.800 -0.519 0.000 1.066 113 D HN 0.273 nan 8.370 nan 0.000 0.496 114 A N 1.033 123.816 122.820 -0.062 0.000 2.517 114 A HA 0.738 5.059 4.320 0.000 0.000 0.280 114 A C -2.426 175.138 177.584 -0.034 0.000 1.353 114 A CA -1.187 50.822 52.037 -0.048 0.000 0.907 114 A CB 0.078 19.053 19.000 -0.042 0.000 1.495 114 A HN 0.178 nan 8.150 nan 0.000 0.506 115 P HA 0.294 nan 4.420 nan 0.000 0.275 115 P C 0.342 177.618 177.300 -0.039 0.000 1.227 115 P CA -0.395 62.676 63.100 -0.047 0.000 0.781 115 P CB 0.483 32.153 31.700 -0.051 0.000 0.906 116 L N 2.519 123.710 121.223 -0.053 0.000 1.990 116 L HA -0.228 4.112 4.340 0.000 0.000 0.213 116 L C 2.258 179.129 176.870 0.001 0.000 1.072 116 L CA 1.955 56.784 54.840 -0.018 0.000 0.755 116 L CB -1.286 40.730 42.059 -0.072 0.000 0.889 116 L HN 0.513 nan 8.230 nan 0.000 0.432 117 E N -1.060 119.119 120.200 -0.035 0.000 2.409 117 E HA -0.203 4.147 4.350 0.000 0.000 0.198 117 E C 0.627 177.157 176.600 -0.117 0.000 1.024 117 E CA 1.137 57.497 56.400 -0.067 0.000 0.861 117 E CB -0.410 29.259 29.700 -0.052 0.000 0.788 117 E HN 0.480 nan 8.360 nan 0.000 0.521 118 D N 0.794 121.147 120.400 -0.079 0.000 2.339 118 D HA 0.196 4.836 4.640 0.000 0.000 0.217 118 D C 0.264 176.516 176.300 -0.079 0.000 1.050 118 D CA 0.025 53.976 54.000 -0.081 0.000 0.856 118 D CB 0.152 40.918 40.800 -0.055 0.000 0.922 118 D HN 0.242 nan 8.370 nan 0.000 0.518 119 I N 0.607 121.136 120.570 -0.069 0.000 2.416 119 I HA 0.046 4.216 4.170 0.000 0.000 0.288 119 I C 0.717 176.759 176.117 -0.126 0.000 1.051 119 I CA 0.100 61.381 61.300 -0.032 0.000 1.375 119 I CB 1.334 39.384 38.000 0.083 0.000 1.407 119 I HN -0.267 nan 8.210 nan 0.000 0.516 120 T N 3.990 118.501 114.554 -0.073 0.000 2.824 120 T HA 0.182 4.532 4.350 0.000 0.000 0.280 120 T C 1.274 176.002 174.700 0.047 0.000 0.995 120 T CA -0.417 61.653 62.100 -0.049 0.000 1.009 120 T CB 1.172 70.028 68.868 -0.020 0.000 0.955 120 T HN 0.793 nan 8.240 nan 0.000 0.452 121 T N 4.192 118.851 114.554 0.175 0.000 2.515 121 T HA -0.300 4.050 4.350 0.000 0.000 0.246 121 T C 1.808 176.528 174.700 0.034 0.000 1.268 121 T CA 2.432 64.589 62.100 0.096 0.000 1.136 121 T CB -0.525 68.399 68.868 0.094 0.000 0.847 121 T HN 0.737 nan 8.240 nan 0.000 0.442 122 K N 0.782 121.202 120.400 0.033 0.000 2.059 122 K HA -0.218 4.102 4.320 0.000 0.000 0.212 122 K C 2.371 178.975 176.600 0.007 0.000 1.050 122 K CA 2.076 58.371 56.287 0.013 0.000 0.927 122 K CB -0.171 32.336 32.500 0.012 0.000 0.714 122 K HN 0.529 nan 8.250 nan 0.000 0.447 123 E N 0.214 120.419 120.200 0.008 0.000 2.118 123 E HA -0.216 4.135 4.350 0.000 0.000 0.195 123 E C 2.068 178.668 176.600 -0.001 0.000 0.992 123 E CA 1.511 57.913 56.400 0.004 0.000 0.804 123 E CB -0.142 29.562 29.700 0.006 0.000 0.741 123 E HN 0.365 nan 8.360 nan 0.000 0.458 124 I N 1.012 121.585 120.570 0.005 0.000 2.163 124 I HA -0.264 3.906 4.170 0.000 0.000 0.240 124 I C 2.543 178.645 176.117 -0.026 0.000 1.081 124 I CA 1.011 62.309 61.300 -0.004 0.000 1.353 124 I CB -0.298 37.703 38.000 0.000 0.000 1.054 124 I HN 0.085 nan 8.210 nan 0.000 0.407 125 A N 0.948 123.756 122.820 -0.019 0.000 1.873 125 A HA -0.118 4.202 4.320 0.000 0.000 0.218 125 A C 1.804 179.375 177.584 -0.021 0.000 1.193 125 A CA 1.377 53.401 52.037 -0.021 0.000 0.629 125 A CB -1.151 17.841 19.000 -0.014 0.000 0.826 125 A HN 0.421 nan 8.150 nan 0.000 0.447 129 N N 0.476 119.180 118.700 0.006 0.000 2.205 129 N HA -0.112 4.629 4.740 0.000 0.000 0.186 129 N C 1.561 177.128 175.510 0.094 0.000 1.015 129 N CA 1.720 54.796 53.050 0.043 0.000 0.862 129 N CB -0.333 38.170 38.487 0.026 0.000 0.986 129 N HN 0.552 nan 8.380 nan 0.000 0.429 130 G N -0.642 108.225 108.800 0.112 0.000 2.469 130 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 130 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 130 G C 0.955 176.085 174.900 0.383 0.000 1.136 130 G CA 0.836 46.068 45.100 0.219 0.000 0.759 130 G HN 0.311 nan 8.290 nan 0.000 0.562 131 Y N 0.115 120.421 120.300 0.010 0.000 2.395 131 Y HA 0.236 4.786 4.550 0.000 0.000 0.293 131 Y C 2.623 178.528 175.900 0.008 0.000 1.123 131 Y CA -0.674 57.431 58.100 0.009 0.000 1.227 131 Y CB -0.360 38.105 38.460 0.009 0.000 1.012 131 Y HN 0.150 nan 8.280 nan 0.000 0.552 132 I N -0.333 120.336 120.570 0.165 0.000 2.163 132 I HA -0.279 3.892 4.170 0.000 0.000 0.240 132 I C 1.966 178.118 176.117 0.058 0.000 1.081 132 I CA 1.426 62.777 61.300 0.085 0.000 1.353 132 I CB -0.196 37.842 38.000 0.063 0.000 1.054 132 I HN 0.084 nan 8.210 nan 0.000 0.407 133 D N 0.594 121.032 120.400 0.063 0.000 2.182 133 D HA -0.212 4.428 4.640 0.000 0.000 0.201 133 D C 1.866 178.181 176.300 0.025 0.000 0.986 133 D CA 1.261 55.286 54.000 0.042 0.000 0.847 133 D CB -0.079 40.748 40.800 0.045 0.000 0.942 133 D HN 0.405 nan 8.370 nan 0.000 0.467 134 E N -0.855 119.355 120.200 0.016 0.000 2.481 134 E HA 0.099 4.449 4.350 0.000 0.000 0.195 134 E C 1.065 177.651 176.600 -0.023 0.000 1.047 134 E CA 0.363 56.752 56.400 -0.020 0.000 0.867 134 E CB 0.303 29.963 29.700 -0.067 0.000 0.858 134 E HN 0.311 nan 8.360 nan 0.000 0.513 135 G N 1.721 110.518 108.800 -0.005 0.000 2.157 135 G HA2 -0.290 3.671 3.960 0.000 0.000 0.239 135 G HA3 -0.290 3.671 3.960 0.000 0.000 0.239 135 G C 0.546 175.443 174.900 -0.005 0.000 0.982 135 G CA 0.156 45.256 45.100 -0.001 0.000 0.650 135 G HN 0.143 nan 8.290 nan 0.000 0.527 136 K N 0.895 121.288 120.400 -0.013 0.000 3.041 136 K HA 0.660 4.980 4.320 0.000 0.000 0.243 136 K C 2.178 178.799 176.600 0.034 0.000 1.167 136 K CA 0.550 56.828 56.287 -0.014 0.000 1.235 136 K CB -0.276 32.172 32.500 -0.086 0.000 1.205 136 K HN 0.522 nan 8.250 nan 0.000 0.448 137 A N 1.377 124.216 122.820 0.032 0.000 1.877 137 A HA -0.359 3.961 4.320 0.000 0.000 0.218 137 A C 2.308 179.917 177.584 0.042 0.000 1.301 137 A CA 2.539 54.599 52.037 0.038 0.000 0.699 137 A CB -1.302 17.712 19.000 0.023 0.000 0.844 137 A HN 0.512 nan 8.150 nan 0.000 0.464 138 A N -1.549 121.287 122.820 0.028 0.000 1.909 138 A HA -0.285 4.035 4.320 0.000 0.000 0.221 138 A C 2.452 180.060 177.584 0.040 0.000 1.223 138 A CA 3.029 55.081 52.037 0.026 0.000 0.658 138 A CB -1.477 17.533 19.000 0.017 0.000 0.831 138 A HN 0.668 nan 8.150 nan 0.000 0.462 139 S N -0.951 114.782 115.700 0.055 0.000 2.414 139 S HA -0.257 4.213 4.470 0.000 0.000 0.238 139 S C 2.319 176.982 174.600 0.105 0.000 1.055 139 S CA 2.317 60.572 58.200 0.091 0.000 1.174 139 S CB -0.806 62.471 63.200 0.128 0.000 1.087 139 S HN 1.125 nan 8.310 nan 0.000 0.428 140 A N 1.124 124.023 122.820 0.130 0.000 1.915 140 A HA -0.307 4.013 4.320 0.000 0.000 0.220 140 A C 2.037 179.645 177.584 0.041 0.000 1.198 140 A CA 2.350 54.444 52.037 0.095 0.000 0.647 140 A CB -0.827 18.227 19.000 0.090 0.000 0.825 140 A HN 0.552 nan 8.150 nan 0.000 0.456 141 K N -1.033 119.387 120.400 0.033 0.000 2.000 141 K HA -0.190 4.130 4.320 0.000 0.000 0.218 141 K C 1.976 178.577 176.600 0.003 0.000 1.053 141 K CA 2.030 58.324 56.287 0.012 0.000 0.946 141 K CB -0.432 32.074 32.500 0.010 0.000 0.723 141 K HN 0.492 nan 8.250 nan 0.000 0.446 142 L N 0.682 121.910 121.223 0.008 0.000 2.093 142 L HA -0.180 4.160 4.340 0.000 0.000 0.208 142 L C 2.263 179.119 176.870 -0.023 0.000 1.085 142 L CA 0.936 55.769 54.840 -0.012 0.000 0.755 142 L CB -0.293 41.768 42.059 0.004 0.000 0.904 142 L HN 0.225 nan 8.230 nan 0.000 0.435 143 I N -0.431 120.141 120.570 0.005 0.000 2.076 143 I HA -0.375 3.796 4.170 0.000 0.000 0.237 143 I C 2.775 178.877 176.117 -0.025 0.000 1.059 143 I CA 1.600 62.894 61.300 -0.010 0.000 1.317 143 I CB -0.471 37.525 38.000 -0.006 0.000 1.037 143 I HN 0.277 nan 8.210 nan 0.000 0.398 144 R N 1.373 121.861 120.500 -0.019 0.000 2.196 144 R HA -0.265 4.075 4.340 0.000 0.000 0.227 144 R C 2.303 178.595 176.300 -0.013 0.000 1.108 144 R CA 2.945 59.037 56.100 -0.014 0.000 0.884 144 R CB -0.883 29.407 30.300 -0.016 0.000 0.839 144 R HN 0.236 nan 8.270 nan 0.000 0.431 145 S N -0.036 115.651 115.700 -0.023 0.000 2.425 145 S HA -0.297 4.174 4.470 0.000 0.000 0.256 145 S C 1.985 176.560 174.600 -0.043 0.000 1.101 145 S CA 2.420 60.601 58.200 -0.032 0.000 1.188 145 S CB -1.035 62.136 63.200 -0.048 0.000 1.085 145 S HN 0.679 nan 8.310 nan 0.000 0.439 146 T N 2.591 117.095 114.554 -0.084 0.000 2.668 146 T HA -0.015 4.335 4.350 0.000 0.000 0.262 146 T C 1.797 176.450 174.700 -0.078 0.000 1.045 146 T CA 1.228 63.260 62.100 -0.113 0.000 1.152 146 T CB -0.685 68.088 68.868 -0.159 0.000 0.864 146 T HN 0.208 nan 8.240 nan 0.000 0.419 147 L N 1.705 122.900 121.223 -0.046 0.000 2.034 147 L HA -0.205 4.135 4.340 0.000 0.000 0.217 147 L C 2.536 179.530 176.870 0.207 0.000 1.077 147 L CA 2.226 57.078 54.840 0.021 0.000 0.769 147 L CB -1.372 40.760 42.059 0.122 0.000 0.890 147 L HN 0.277 nan 8.230 nan 0.000 0.435 148 S N -0.871 114.937 115.700 0.180 0.000 2.401 148 S HA -0.359 4.111 4.470 0.000 0.000 0.236 148 S C 1.884 176.626 174.600 0.237 0.000 1.058 148 S CA 2.037 60.350 58.200 0.187 0.000 1.151 148 S CB -0.776 62.459 63.200 0.058 0.000 1.049 148 S HN 0.781 nan 8.310 nan 0.000 0.432 149 D N 0.592 121.064 120.400 0.121 0.000 2.106 149 D HA -0.087 4.553 4.640 0.000 0.000 0.191 149 D C 2.136 178.538 176.300 0.170 0.000 0.997 149 D CA 1.963 56.054 54.000 0.152 0.000 0.834 149 D CB -0.792 40.108 40.800 0.166 0.000 0.956 149 D HN 0.448 nan 8.370 nan 0.000 0.448 150 A N -0.522 122.204 122.820 -0.156 0.000 1.915 150 A HA -0.226 4.094 4.320 0.000 0.000 0.220 150 A C 2.305 179.959 177.584 0.116 0.000 1.198 150 A CA 1.887 53.622 52.037 -0.503 0.000 0.647 150 A CB -1.403 16.967 19.000 -1.049 0.000 0.825 150 A HN 0.375 nan 8.150 nan 0.000 0.456 151 F N -0.870 119.142 119.950 0.103 0.000 2.026 151 F HA -0.183 4.344 4.527 0.000 0.000 0.296 151 F C 2.495 178.366 175.800 0.119 0.000 1.133 151 F CA 2.167 60.232 58.000 0.108 0.000 1.188 151 F CB -0.727 38.299 39.000 0.044 0.000 0.968 151 F HN 0.079 nan 8.300 nan 0.000 0.476 152 R N 0.417 121.116 120.500 0.332 0.000 2.191 152 R HA -0.245 4.095 4.340 0.000 0.000 0.248 152 R C 2.189 178.612 176.300 0.206 0.000 1.127 152 R CA 2.289 58.516 56.100 0.212 0.000 0.943 152 R CB -0.599 29.807 30.300 0.177 0.000 0.891 152 R HN 0.337 nan 8.270 nan 0.000 0.439 153 E N -0.547 119.834 120.200 0.300 0.000 2.077 153 E HA -0.172 4.178 4.350 0.000 0.000 0.193 153 E C 2.063 178.866 176.600 0.339 0.000 0.989 153 E CA 1.185 57.800 56.400 0.359 0.000 0.800 153 E CB -0.225 29.772 29.700 0.495 0.000 0.746 153 E HN 0.447 nan 8.360 nan 0.000 0.452 154 A N 1.352 124.368 122.820 0.326 0.000 1.948 154 A HA -0.199 4.121 4.320 0.000 0.000 0.220 154 A C 2.209 179.611 177.584 -0.304 0.000 1.177 154 A CA 1.267 52.955 52.037 -0.581 0.000 0.636 154 A CB -0.638 17.786 19.000 -0.960 0.000 0.815 154 A HN 0.172 nan 8.150 nan 0.000 0.449 155 I N -0.679 119.853 120.570 -0.064 0.000 2.439 155 I HA -0.172 3.998 4.170 0.000 0.000 0.251 155 I C 2.721 178.812 176.117 -0.044 0.000 1.139 155 I CA 0.807 62.085 61.300 -0.038 0.000 1.438 155 I CB -0.129 37.895 38.000 0.041 0.000 1.085 155 I HN 0.339 nan 8.210 nan 0.000 0.427 156 A N -0.128 122.698 122.820 0.010 0.000 2.172 156 A HA -0.109 4.211 4.320 0.000 0.000 0.216 156 A C 1.756 179.324 177.584 -0.027 0.000 1.154 156 A CA 1.170 53.218 52.037 0.017 0.000 0.701 156 A CB -0.353 18.690 19.000 0.072 0.000 0.789 156 A HN 0.447 nan 8.150 nan 0.000 0.465 157 E N -1.061 119.077 120.200 -0.104 0.000 2.558 157 E HA 0.267 4.618 4.350 0.000 0.000 0.205 157 E C 0.715 177.048 176.600 -0.446 0.000 1.006 157 E CA 0.088 56.361 56.400 -0.211 0.000 0.961 157 E CB 0.088 29.712 29.700 -0.127 0.000 1.044 157 E HN 0.600 nan 8.360 nan 0.000 0.465 158 G N 2.199 110.824 108.800 -0.291 0.000 2.356 158 G HA2 -0.299 3.661 3.960 0.000 0.000 0.296 158 G HA3 -0.299 3.661 3.960 0.000 0.000 0.296 158 G C 0.550 175.277 174.900 -0.289 0.000 1.022 158 G CA 0.608 45.564 45.100 -0.240 0.000 0.961 158 G HN 0.406 nan 8.290 nan 0.000 0.510 159 H N -1.014 117.947 119.070 -0.182 0.000 2.465 159 H HA 0.291 4.848 4.556 0.001 0.000 0.289 159 H C 1.798 177.045 175.328 -0.136 0.000 1.022 159 H CA 1.002 56.940 56.048 -0.184 0.000 1.340 159 H CB 0.485 30.057 29.762 -0.316 0.000 1.437 159 H HN 0.522 nan 8.280 nan 0.000 0.539 160 I N -0.845 119.717 120.570 -0.014 0.000 3.133 160 I HA 0.060 4.230 4.170 0.000 0.000 0.311 160 I C 1.482 177.600 176.117 0.002 0.000 1.072 160 I CA -0.196 61.108 61.300 0.007 0.000 1.015 160 I CB 2.351 40.377 38.000 0.044 0.000 1.233 160 I HN -0.073 nan 8.210 nan 0.000 0.473 161 T N -0.387 114.182 114.554 0.025 0.000 2.999 161 T HA 0.137 4.487 4.350 0.000 0.000 0.247 161 T C 0.278 174.997 174.700 0.033 0.000 1.012 161 T CA 0.621 62.733 62.100 0.021 0.000 1.048 161 T CB 0.189 69.068 68.868 0.019 0.000 1.020 161 T HN 0.784 nan 8.240 nan 0.000 0.478 162 T N 0.778 115.369 114.554 0.062 0.000 2.933 162 T HA 0.487 4.837 4.350 0.000 0.000 0.305 162 T C -1.101 173.631 174.700 0.054 0.000 1.092 162 T CA -0.956 61.173 62.100 0.048 0.000 1.008 162 T CB 1.492 70.379 68.868 0.032 0.000 1.102 162 T HN 0.066 nan 8.240 nan 0.000 0.469 163 N N 1.116 119.787 118.700 -0.049 0.000 2.405 163 N HA 0.084 4.824 4.740 0.000 0.000 0.260 163 N C 0.894 176.220 175.510 -0.307 0.000 1.152 163 N CA -0.011 52.929 53.050 -0.184 0.000 0.948 163 N CB 0.132 38.525 38.487 -0.156 0.000 1.111 163 N HN 0.729 nan 8.380 nan 0.000 0.485 164 H N 2.497 121.232 119.070 -0.558 0.000 2.495 164 H HA -0.026 4.531 4.556 0.000 0.000 0.287 164 H C 1.314 176.419 175.328 -0.371 0.000 1.033 164 H CA 0.860 56.672 56.048 -0.393 0.000 1.307 164 H CB 0.816 30.412 29.762 -0.277 0.000 1.401 164 H HN 0.346 nan 8.280 nan 0.000 0.555 165 V N 0.965 120.596 119.914 -0.471 0.000 2.307 165 V HA -0.210 3.910 4.120 0.000 0.000 0.245 165 V C 2.751 178.729 176.094 -0.195 0.000 1.045 165 V CA 1.476 63.603 62.300 -0.288 0.000 1.024 165 V CB -0.866 30.803 31.823 -0.257 0.000 0.651 165 V HN 0.440 nan 8.190 nan 0.000 0.449 166 A N 0.010 122.713 122.820 -0.195 0.000 2.194 166 A HA -0.108 4.212 4.320 0.000 0.000 0.220 166 A C 2.262 179.773 177.584 -0.121 0.000 1.162 166 A CA 1.749 53.710 52.037 -0.126 0.000 0.674 166 A CB -0.598 18.342 19.000 -0.101 0.000 0.789 166 A HN 0.601 nan 8.150 nan 0.000 0.470 167 A N -1.308 121.416 122.820 -0.160 0.000 2.119 167 A HA 0.147 4.467 4.320 0.000 0.000 0.217 167 A C 1.507 179.033 177.584 -0.097 0.000 1.153 167 A CA 1.410 53.362 52.037 -0.141 0.000 0.692 167 A CB -0.540 18.341 19.000 -0.198 0.000 0.799 167 A HN 0.408 nan 8.150 nan 0.000 0.458 168 T N 0.124 114.623 114.554 -0.092 0.000 2.899 168 T HA 0.437 4.787 4.350 0.000 0.000 0.284 168 T C -0.208 174.463 174.700 -0.048 0.000 1.004 168 T CA -0.651 61.411 62.100 -0.063 0.000 1.043 168 T CB 0.282 69.113 68.868 -0.062 0.000 1.013 168 T HN 0.214 nan 8.240 nan 0.000 0.518 169 R N 2.143 122.622 120.500 -0.034 0.000 2.294 169 R HA 0.557 4.897 4.340 0.000 0.000 0.319 169 R C -0.189 176.101 176.300 -0.017 0.000 0.984 169 R CA -0.670 55.415 56.100 -0.024 0.000 0.861 169 R CB 0.938 31.227 30.300 -0.018 0.000 1.104 169 R HN 0.737 nan 8.270 nan 0.000 0.451 170 A N 2.437 125.248 122.820 -0.015 0.000 2.492 170 A HA 0.421 4.742 4.320 0.000 0.000 0.254 170 A C 0.407 177.989 177.584 -0.003 0.000 1.091 170 A CA -0.147 51.885 52.037 -0.009 0.000 0.768 170 A CB 0.095 19.089 19.000 -0.010 0.000 1.028 170 A HN 0.791 nan 8.150 nan 0.000 0.498 171 A N 2.802 125.624 122.820 0.004 0.000 2.520 171 A HA 0.449 4.769 4.320 0.000 0.000 0.245 171 A C 0.497 178.085 177.584 0.006 0.000 1.072 171 A CA 0.127 52.170 52.037 0.009 0.000 0.761 171 A CB -0.068 18.943 19.000 0.019 0.000 1.004 171 A HN 0.901 nan 8.150 nan 0.000 0.499 172 K N 1.926 122.329 120.400 0.004 0.000 2.185 172 K HA 0.463 4.783 4.320 0.000 0.000 0.269 172 K C -0.184 176.419 176.600 0.004 0.000 0.987 172 K CA 0.081 56.369 56.287 0.002 0.000 0.865 172 K CB 1.188 33.687 32.500 -0.001 0.000 1.090 172 K HN 0.675 nan 8.250 nan 0.000 0.450 173 S N 3.371 119.072 115.700 0.002 0.000 2.438 173 S HA 0.298 4.768 4.470 0.000 0.000 0.316 173 S C -0.676 173.924 174.600 -0.000 0.000 1.084 173 S CA -0.775 57.427 58.200 0.003 0.000 1.107 173 S CB 0.573 63.776 63.200 0.005 0.000 0.981 173 S HN 0.687 nan 8.310 nan 0.000 0.466 174 E N 3.028 123.229 120.200 0.002 0.000 2.257 174 E HA 0.210 4.560 4.350 0.000 0.000 0.278 174 E C -0.316 176.285 176.600 0.002 0.000 1.049 174 E CA -0.523 55.877 56.400 0.000 0.000 0.876 174 E CB 1.154 30.855 29.700 0.001 0.000 1.035 174 E HN 0.554 nan 8.360 nan 0.000 0.419 175 V N 4.621 124.534 119.914 -0.001 0.000 2.599 175 V HA -0.076 4.044 4.120 0.000 0.000 0.300 175 V C 1.418 177.517 176.094 0.008 0.000 1.034 175 V CA 0.695 62.997 62.300 0.003 0.000 1.115 175 V CB 0.619 32.442 31.823 0.000 0.000 0.934 175 V HN 0.724 nan 8.190 nan 0.000 0.485 176 R N 2.385 122.892 120.500 0.012 0.000 2.146 176 R HA 0.143 4.484 4.340 0.000 0.000 0.206 176 R C 1.177 177.488 176.300 0.019 0.000 1.049 176 R CA -0.273 55.836 56.100 0.015 0.000 1.029 176 R CB 0.135 30.444 30.300 0.015 0.000 0.949 176 R HN 0.598 nan 8.270 nan 0.000 0.471 177 R N 2.106 122.618 120.500 0.020 0.000 2.501 177 R HA -0.033 4.307 4.340 0.000 0.000 0.319 177 R C -0.695 175.619 176.300 0.023 0.000 0.913 177 R CA 0.292 56.405 56.100 0.021 0.000 1.104 177 R CB 0.322 30.645 30.300 0.039 0.000 0.901 177 R HN -0.025 nan 8.270 nan 0.000 0.407 178 S N 3.083 118.787 115.700 0.007 0.000 2.603 178 S HA 0.199 4.669 4.470 0.000 0.000 0.268 178 S C 0.355 174.963 174.600 0.014 0.000 1.317 178 S CA -0.579 57.629 58.200 0.013 0.000 1.012 178 S CB 1.018 64.230 63.200 0.020 0.000 0.926 178 S HN 0.569 nan 8.310 nan 0.000 0.539 179 R N 0.060 120.577 120.500 0.028 0.000 2.541 179 R HA 0.497 4.837 4.340 0.000 0.000 0.263 179 R C -1.161 175.158 176.300 0.031 0.000 1.112 179 R CA -0.646 55.477 56.100 0.037 0.000 1.170 179 R CB 0.263 30.589 30.300 0.043 0.000 1.167 179 R HN 0.351 nan 8.270 nan 0.000 0.582 180 L N 0.696 121.941 121.223 0.036 0.000 2.341 180 L HA 0.309 4.649 4.340 0.000 0.000 0.278 180 L C -0.240 176.660 176.870 0.050 0.000 1.005 180 L CA 0.007 54.879 54.840 0.053 0.000 0.818 180 L CB 1.749 43.846 42.059 0.062 0.000 1.259 180 L HN 0.784 nan 8.230 nan 0.000 0.418 181 T N 1.128 115.726 114.554 0.075 0.000 2.934 181 T HA 0.606 4.956 4.350 0.000 0.000 0.283 181 T C 1.258 176.003 174.700 0.076 0.000 1.005 181 T CA -0.079 62.057 62.100 0.060 0.000 1.041 181 T CB 1.496 70.403 68.868 0.065 0.000 1.042 181 T HN 0.699 nan 8.240 nan 0.000 0.505 182 A N 1.768 124.612 122.820 0.040 0.000 1.927 182 A HA -0.157 4.163 4.320 0.000 0.000 0.220 182 A C 2.069 179.729 177.584 0.127 0.000 1.185 182 A CA 2.106 54.170 52.037 0.046 0.000 0.639 182 A CB -1.190 17.805 19.000 -0.007 0.000 0.820 182 A HN 0.969 nan 8.150 nan 0.000 0.451 183 D N -0.428 120.032 120.400 0.100 0.000 2.103 183 D HA -0.179 4.462 4.640 0.000 0.000 0.190 183 D C 1.963 178.337 176.300 0.125 0.000 0.997 183 D CA 1.865 55.926 54.000 0.101 0.000 0.833 183 D CB -0.398 40.450 40.800 0.079 0.000 0.961 183 D HN 0.691 nan 8.370 nan 0.000 0.447 184 E N -0.313 119.972 120.200 0.142 0.000 2.058 184 E HA -0.212 4.139 4.350 0.000 0.000 0.194 184 E C 2.095 178.797 176.600 0.170 0.000 0.997 184 E CA 0.923 57.420 56.400 0.161 0.000 0.801 184 E CB -0.402 29.417 29.700 0.198 0.000 0.746 184 E HN 0.427 nan 8.360 nan 0.000 0.450 185 Y N 1.472 121.823 120.300 0.084 0.000 2.069 185 Y HA -0.323 4.227 4.550 0.000 0.000 0.278 185 Y C 1.988 177.956 175.900 0.114 0.000 1.175 185 Y CA 1.537 59.689 58.100 0.085 0.000 1.134 185 Y CB -0.417 38.038 38.460 -0.008 0.000 0.965 185 Y HN -0.048 nan 8.280 nan 0.000 0.498 186 L N 1.019 122.245 121.223 0.005 0.000 2.013 186 L HA -0.263 4.077 4.340 0.000 0.000 0.212 186 L C 2.575 179.426 176.870 -0.032 0.000 1.073 186 L CA 2.149 56.954 54.840 -0.059 0.000 0.753 186 L CB -0.754 41.373 42.059 0.114 0.000 0.890 186 L HN 0.205 nan 8.230 nan 0.000 0.432 187 K N -0.655 119.753 120.400 0.013 0.000 2.147 187 K HA -0.115 4.206 4.320 0.000 0.000 0.205 187 K C 1.985 178.576 176.600 -0.016 0.000 1.049 187 K CA 1.280 57.573 56.287 0.009 0.000 0.936 187 K CB -0.160 32.359 32.500 0.032 0.000 0.722 187 K HN 0.309 nan 8.250 nan 0.000 0.446 188 I N -0.677 119.883 120.570 -0.016 0.000 2.333 188 I HA -0.229 3.941 4.170 0.000 0.000 0.246 188 I C 2.143 178.246 176.117 -0.023 0.000 1.106 188 I CA 0.743 62.030 61.300 -0.021 0.000 1.411 188 I CB -0.392 37.615 38.000 0.012 0.000 1.082 188 I HN 0.114 nan 8.210 nan 0.000 0.420 189 Y N 1.903 122.033 120.300 -0.284 0.000 2.132 189 Y HA -0.403 4.147 4.550 0.000 0.000 0.280 189 Y C 2.708 178.510 175.900 -0.163 0.000 1.193 189 Y CA 1.837 59.747 58.100 -0.317 0.000 1.157 189 Y CB -0.079 38.031 38.460 -0.584 0.000 0.966 189 Y HN 0.208 nan 8.280 nan 0.000 0.511 190 Q N -0.354 119.345 119.800 -0.168 0.000 2.016 190 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 190 Q C 2.559 178.462 176.000 -0.162 0.000 0.978 190 Q CA 1.296 56.977 55.803 -0.203 0.000 0.833 190 Q CB -0.336 28.342 28.738 -0.100 0.000 0.895 190 Q HN 0.635 nan 8.270 nan 0.000 0.427 191 A N 0.792 123.548 122.820 -0.108 0.000 2.019 191 A HA -0.060 4.260 4.320 0.000 0.000 0.219 191 A C 2.058 179.582 177.584 -0.100 0.000 1.164 191 A CA 1.343 53.324 52.037 -0.093 0.000 0.644 191 A CB -0.518 18.435 19.000 -0.078 0.000 0.805 191 A HN 0.389 nan 8.150 nan 0.000 0.449 192 A N -0.421 122.341 122.820 -0.097 0.000 2.264 192 A HA 0.031 4.351 4.320 0.000 0.000 0.207 192 A C 1.564 179.074 177.584 -0.122 0.000 1.196 192 A CA 1.000 52.991 52.037 -0.076 0.000 0.778 192 A CB -0.506 18.491 19.000 -0.004 0.000 0.779 192 A HN 0.672 nan 8.150 nan 0.000 0.483 193 E N 0.301 120.414 120.200 -0.146 0.000 2.051 193 E HA -0.159 4.192 4.350 0.000 0.000 0.192 193 E C 2.039 178.571 176.600 -0.113 0.000 0.991 193 E CA 1.649 57.964 56.400 -0.143 0.000 0.799 193 E CB -0.088 29.532 29.700 -0.133 0.000 0.748 193 E HN 0.759 nan 8.360 nan 0.000 0.449 194 S N 0.320 115.959 115.700 -0.101 0.000 2.555 194 S HA 0.017 4.488 4.470 0.000 0.000 0.230 194 S C 0.784 175.326 174.600 -0.098 0.000 0.978 194 S CA -0.122 58.025 58.200 -0.089 0.000 0.934 194 S CB 0.159 63.310 63.200 -0.083 0.000 0.766 194 S HN -0.046 nan 8.310 nan 0.000 0.533 195 S N 3.110 118.742 115.700 -0.114 0.000 2.585 195 S HA 0.486 4.957 4.470 0.000 0.000 0.277 195 S C -2.562 171.916 174.600 -0.204 0.000 1.241 195 S CA -1.329 56.795 58.200 -0.127 0.000 1.041 195 S CB 0.377 63.520 63.200 -0.095 0.000 0.987 195 S HN 0.110 nan 8.310 nan 0.000 0.512 196 P HA 0.075 nan 4.420 nan 0.000 0.267 196 P C 0.454 177.369 177.300 -0.642 0.000 1.201 196 P CA -0.278 62.538 63.100 -0.472 0.000 0.775 196 P CB 0.123 31.446 31.700 -0.628 0.000 0.854 197 C N 0.661 119.747 119.300 -0.356 0.000 2.411 197 C HA -0.121 4.339 4.460 0.000 0.000 0.279 197 C C 2.437 177.380 174.990 -0.079 0.000 1.288 197 C CA 0.078 59.000 59.018 -0.160 0.000 1.764 197 C CB -1.811 25.919 27.740 -0.017 0.000 1.974 197 C HN 0.716 nan 8.230 nan 0.000 0.498 198 W N 1.331 122.687 121.300 0.093 0.000 2.374 198 W HA -0.070 4.591 4.660 0.001 0.000 0.288 198 W C 2.030 178.624 176.519 0.124 0.000 1.218 198 W CA 0.342 57.744 57.345 0.095 0.000 1.245 198 W CB -1.399 28.099 29.460 0.063 0.000 1.126 198 W HN 0.262 nan 8.180 nan 0.000 0.545 199 L N 2.498 123.750 121.223 0.048 0.000 1.990 199 L HA -0.219 4.122 4.340 0.000 0.000 0.213 199 L C 2.827 179.831 176.870 0.223 0.000 1.072 199 L CA 1.931 56.899 54.840 0.214 0.000 0.755 199 L CB -1.069 40.983 42.059 -0.012 0.000 0.889 199 L HN -0.111 nan 8.230 nan 0.000 0.432 200 R N -0.498 120.081 120.500 0.131 0.000 2.171 200 R HA -0.256 4.085 4.340 0.000 0.000 0.232 200 R C 2.320 178.756 176.300 0.225 0.000 1.116 200 R CA 2.320 58.540 56.100 0.200 0.000 0.901 200 R CB -1.277 29.118 30.300 0.158 0.000 0.850 200 R HN 0.404 nan 8.270 nan 0.000 0.431 201 L N 0.916 122.266 121.223 0.212 0.000 2.043 201 L HA -0.164 4.177 4.340 0.000 0.000 0.212 201 L C 1.723 178.705 176.870 0.187 0.000 1.075 201 L CA 1.010 55.966 54.840 0.192 0.000 0.752 201 L CB -0.711 41.464 42.059 0.195 0.000 0.891 201 L HN 0.297 nan 8.230 nan 0.000 0.432 205 L N 2.332 123.575 121.223 0.033 0.000 2.010 205 L HA -0.240 4.100 4.340 0.000 0.000 0.219 205 L C 2.359 179.240 176.870 0.017 0.000 1.077 205 L CA 2.701 57.556 54.840 0.025 0.000 0.773 205 L CB -0.633 41.454 42.059 0.046 0.000 0.892 205 L HN 0.380 nan 8.230 nan 0.000 0.436 206 A N -1.371 121.479 122.820 0.050 0.000 1.892 206 A HA -0.229 4.091 4.320 0.000 0.000 0.218 206 A C 2.205 179.761 177.584 -0.047 0.000 1.188 206 A CA 2.602 54.676 52.037 0.061 0.000 0.631 206 A CB -1.156 17.925 19.000 0.135 0.000 0.822 206 A HN 0.340 nan 8.150 nan 0.000 0.447 207 V N -1.263 118.569 119.914 -0.137 0.000 2.453 207 V HA -0.133 3.987 4.120 0.000 0.000 0.247 207 V C 2.354 178.355 176.094 -0.156 0.000 1.048 207 V CA 1.571 63.736 62.300 -0.225 0.000 1.049 207 V CB -0.785 30.798 31.823 -0.401 0.000 0.672 207 V HN 0.342 nan 8.190 nan 0.000 0.457 208 V N 1.116 120.979 119.914 -0.086 0.000 2.548 208 V HA -0.153 3.968 4.120 0.000 0.000 0.249 208 V C 2.580 178.764 176.094 0.151 0.000 1.055 208 V CA 2.517 64.824 62.300 0.012 0.000 1.065 208 V CB 0.124 31.950 31.823 0.003 0.000 0.681 208 V HN 0.807 nan 8.190 nan 0.000 0.462 209 T N -3.089 111.509 114.554 0.073 0.000 3.014 209 T HA 0.213 4.563 4.350 0.000 0.000 0.250 209 T C 1.491 176.218 174.700 0.045 0.000 1.060 209 T CA 0.923 63.053 62.100 0.050 0.000 1.040 209 T CB 0.288 69.153 68.868 -0.004 0.000 0.971 209 T HN 1.213 nan 8.240 nan 0.000 0.497 210 G N 1.934 110.769 108.800 0.059 0.000 2.341 210 G HA2 -0.204 3.756 3.960 0.000 0.000 0.292 210 G HA3 -0.204 3.756 3.960 0.000 0.000 0.292 210 G C -0.179 174.693 174.900 -0.047 0.000 1.021 210 G CA 0.235 45.339 45.100 0.007 0.000 0.905 210 G HN 0.647 nan 8.290 nan 0.000 0.508 211 Q N -1.054 118.730 119.800 -0.027 0.000 2.215 211 Q HA 0.497 4.837 4.340 0.000 0.000 0.256 211 Q C 0.788 176.783 176.000 -0.009 0.000 0.972 211 Q CA -0.966 54.822 55.803 -0.024 0.000 0.889 211 Q CB 1.061 29.787 28.738 -0.021 0.000 1.281 211 Q HN 0.441 nan 8.270 nan 0.000 0.456 212 R N 0.140 120.647 120.500 0.011 0.000 2.522 212 R HA 0.027 4.367 4.340 0.000 0.000 0.284 212 R C 1.440 177.736 176.300 -0.007 0.000 1.032 212 R CA -0.034 56.097 56.100 0.051 0.000 1.049 212 R CB 0.343 30.686 30.300 0.070 0.000 0.956 212 R HN 0.402 nan 8.270 nan 0.000 0.422 213 V N 3.680 123.570 119.914 -0.041 0.000 2.250 213 V HA -0.324 3.796 4.120 0.000 0.000 0.253 213 V C 2.268 178.272 176.094 -0.150 0.000 1.065 213 V CA 2.479 64.649 62.300 -0.218 0.000 1.039 213 V CB -0.947 30.658 31.823 -0.363 0.000 0.647 213 V HN 1.129 nan 8.190 nan 0.000 0.446 214 G N -0.255 108.491 108.800 -0.090 0.000 2.503 214 G HA2 -0.293 3.668 3.960 0.000 0.000 0.221 214 G HA3 -0.293 3.668 3.960 0.000 0.000 0.221 214 G C 1.201 176.063 174.900 -0.062 0.000 1.131 214 G CA 1.305 46.361 45.100 -0.072 0.000 0.756 214 G HN 0.610 nan 8.290 nan 0.000 0.572 215 D N -0.003 120.370 120.400 -0.045 0.000 2.213 215 D HA -0.014 4.626 4.640 0.000 0.000 0.205 215 D C 2.426 178.696 176.300 -0.050 0.000 0.961 215 D CA 0.222 54.199 54.000 -0.038 0.000 0.853 215 D CB -0.116 40.672 40.800 -0.020 0.000 0.967 215 D HN 0.309 nan 8.370 nan 0.000 0.496 216 L N 0.922 122.108 121.223 -0.061 0.000 2.042 216 L HA -0.152 4.188 4.340 0.000 0.000 0.210 216 L C 2.013 178.836 176.870 -0.079 0.000 1.076 216 L CA 1.432 56.233 54.840 -0.065 0.000 0.749 216 L CB -0.167 41.856 42.059 -0.061 0.000 0.893 216 L HN -0.004 nan 8.230 nan 0.000 0.432 217 C N -0.178 119.064 119.300 -0.098 0.000 2.539 217 C HA 0.075 4.535 4.460 0.000 0.000 0.271 217 C C 1.244 176.185 174.990 -0.080 0.000 1.412 217 C CA -0.327 58.629 59.018 -0.103 0.000 1.729 217 C CB -1.532 26.131 27.740 -0.128 0.000 1.739 217 C HN 0.437 nan 8.230 nan 0.000 0.570 221 W N 0.896 122.204 121.300 0.013 0.000 2.525 221 W HA -0.120 4.540 4.660 0.000 0.000 0.259 221 W C 1.904 178.433 176.519 0.016 0.000 1.253 221 W CA 1.406 58.762 57.345 0.019 0.000 1.262 221 W CB 0.151 29.621 29.460 0.016 0.000 1.122 221 W HN 0.612 nan 8.180 nan 0.000 0.607 222 S N -1.637 114.175 115.700 0.188 0.000 2.562 222 S HA -0.067 4.403 4.470 0.000 0.000 0.221 222 S C 1.149 175.767 174.600 0.030 0.000 0.975 222 S CA 0.724 58.980 58.200 0.093 0.000 0.918 222 S CB -0.128 63.108 63.200 0.059 0.000 0.772 222 S HN 0.073 nan 8.310 nan 0.000 0.531 223 D N 1.433 121.853 120.400 0.034 0.000 2.363 223 D HA 0.230 4.870 4.640 0.000 0.000 0.220 223 D C -0.040 176.329 176.300 0.115 0.000 0.994 223 D CA 0.327 54.349 54.000 0.036 0.000 0.890 223 D CB -0.005 40.815 40.800 0.034 0.000 0.906 223 D HN 0.470 nan 8.370 nan 0.000 0.530 224 I N 0.734 121.366 120.570 0.102 0.000 2.330 224 I HA 0.204 4.375 4.170 0.000 0.000 0.289 224 I C -0.548 175.661 176.117 0.153 0.000 1.001 224 I CA -0.494 60.906 61.300 0.165 0.000 1.193 224 I CB 2.212 40.277 38.000 0.108 0.000 1.345 224 I HN -0.405 nan 8.210 nan 0.000 0.461 225 V N 5.678 125.734 119.914 0.237 0.000 2.569 225 V HA 0.280 4.400 4.120 0.000 0.000 0.301 225 V C -0.496 175.752 176.094 0.258 0.000 1.044 225 V CA -0.427 61.975 62.300 0.170 0.000 0.874 225 V CB 1.802 33.622 31.823 -0.004 0.000 1.002 225 V HN 0.793 nan 8.190 nan 0.000 0.424 226 D N 4.726 125.231 120.400 0.175 0.000 2.689 226 D HA -0.179 4.461 4.640 0.000 0.000 0.237 226 D C 1.175 177.628 176.300 0.256 0.000 1.148 226 D CA 1.888 55.992 54.000 0.172 0.000 0.656 226 D CB -0.876 39.998 40.800 0.123 0.000 1.050 226 D HN 1.492 nan 8.370 nan 0.000 0.426 227 G N -0.777 108.151 108.800 0.214 0.000 2.143 227 G HA2 -0.341 3.620 3.960 0.000 0.000 0.248 227 G HA3 -0.341 3.620 3.960 0.000 0.000 0.248 227 G C -0.159 174.802 174.900 0.103 0.000 0.991 227 G CA 0.376 45.568 45.100 0.153 0.000 0.689 227 G HN 0.454 nan 8.290 nan 0.000 0.522 228 Y N -1.180 119.155 120.300 0.060 0.000 2.361 228 Y HA 0.593 5.143 4.550 0.001 0.000 0.337 228 Y C 0.129 176.064 175.900 0.059 0.000 0.965 228 Y CA -1.180 56.913 58.100 -0.011 0.000 1.091 228 Y CB 1.836 40.226 38.460 -0.117 0.000 1.182 228 Y HN 0.347 nan 8.280 nan 0.000 0.450 229 L N 4.783 126.035 121.223 0.048 0.000 2.257 229 L HA 0.540 4.880 4.340 0.000 0.000 0.290 229 L C -1.780 175.131 176.870 0.067 0.000 1.044 229 L CA -0.437 54.457 54.840 0.090 0.000 0.810 229 L CB -0.021 42.028 42.059 -0.018 0.000 1.193 229 L HN 0.397 nan 8.230 nan 0.000 0.425 230 Y N 4.496 124.812 120.300 0.026 0.000 2.336 230 Y HA 0.568 5.118 4.550 0.000 0.000 0.335 230 Y C 0.051 175.946 175.900 -0.008 0.000 1.046 230 Y CA -0.653 57.459 58.100 0.020 0.000 1.198 230 Y CB 1.346 39.817 38.460 0.019 0.000 1.182 230 Y HN 0.397 nan 8.280 nan 0.000 0.502 231 V N 2.585 122.554 119.914 0.090 0.000 2.588 231 V HA 0.371 4.491 4.120 0.000 0.000 0.304 231 V C -0.525 175.594 176.094 0.041 0.000 1.042 231 V CA -1.330 60.997 62.300 0.045 0.000 0.877 231 V CB 1.905 33.729 31.823 0.003 0.000 0.996 231 V HN 0.704 nan 8.190 nan 0.000 0.425 232 E N 3.366 123.586 120.200 0.034 0.000 2.070 232 E HA 0.275 4.625 4.350 0.000 0.000 0.261 232 E C -0.171 176.435 176.600 0.010 0.000 0.926 232 E CA -0.429 55.985 56.400 0.024 0.000 0.760 232 E CB 0.780 30.494 29.700 0.023 0.000 1.133 232 E HN 0.691 nan 8.360 nan 0.000 0.420 233 Q N 2.415 122.221 119.800 0.009 0.000 2.286 233 Q HA -0.030 4.310 4.340 0.000 0.000 0.290 233 Q C 0.557 176.558 176.000 0.002 0.000 1.049 233 Q CA 0.263 56.070 55.803 0.006 0.000 0.923 233 Q CB 1.464 30.209 28.738 0.012 0.000 1.183 233 Q HN 0.625 nan 8.270 nan 0.000 0.383 234 S N 2.808 118.506 115.700 -0.003 0.000 2.371 234 S HA -0.094 4.376 4.470 0.000 0.000 0.224 234 S C 1.539 176.134 174.600 -0.009 0.000 1.029 234 S CA 1.058 59.252 58.200 -0.010 0.000 0.978 234 S CB 0.235 63.424 63.200 -0.017 0.000 0.833 234 S HN 0.521 nan 8.310 nan 0.000 0.466 235 K N -0.072 120.326 120.400 -0.004 0.000 2.001 235 K HA -0.054 4.266 4.320 0.000 0.000 0.208 235 K C 1.748 178.347 176.600 -0.001 0.000 1.048 235 K CA 1.747 58.032 56.287 -0.004 0.000 0.932 235 K CB -0.113 32.389 32.500 0.003 0.000 0.715 235 K HN 0.556 nan 8.250 nan 0.000 0.437 236 T N -4.362 110.195 114.554 0.006 0.000 3.040 236 T HA 0.252 4.602 4.350 0.000 0.000 0.266 236 T C 1.106 175.812 174.700 0.011 0.000 1.005 236 T CA 0.306 62.411 62.100 0.009 0.000 0.906 236 T CB 1.018 69.895 68.868 0.015 0.000 1.082 236 T HN 0.336 nan 8.240 nan 0.000 0.531 237 G N 1.540 110.345 108.800 0.008 0.000 2.189 237 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 237 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 237 G C 0.131 175.040 174.900 0.015 0.000 0.975 237 G CA 0.179 45.284 45.100 0.009 0.000 0.644 237 G HN 0.827 nan 8.290 nan 0.000 0.537 238 V N 0.013 119.938 119.914 0.019 0.000 2.715 238 V HA 0.459 4.580 4.120 0.000 0.000 0.299 238 V C 0.623 176.728 176.094 0.019 0.000 1.054 238 V CA 0.064 62.378 62.300 0.023 0.000 1.077 238 V CB 1.285 33.130 31.823 0.036 0.000 0.972 238 V HN 0.375 nan 8.190 nan 0.000 0.484 239 K N 5.270 125.680 120.400 0.016 0.000 2.221 239 K HA 0.820 5.141 4.320 0.000 0.000 0.258 239 K C -0.754 175.841 176.600 -0.008 0.000 0.944 239 K CA -0.435 55.861 56.287 0.015 0.000 0.823 239 K CB 1.866 34.383 32.500 0.029 0.000 1.113 239 K HN 0.727 nan 8.250 nan 0.000 0.431 240 I N -1.791 118.765 120.570 -0.022 0.000 2.994 240 I HA 0.757 4.927 4.170 0.000 0.000 0.306 240 I C -1.220 174.824 176.117 -0.122 0.000 1.195 240 I CA -1.390 59.868 61.300 -0.070 0.000 1.001 240 I CB 2.450 40.409 38.000 -0.068 0.000 1.244 240 I HN 0.546 nan 8.210 nan 0.000 0.437 241 A N 5.424 128.141 122.820 -0.172 0.000 2.363 241 A HA 0.744 5.064 4.320 0.000 0.000 0.296 241 A C -0.660 176.843 177.584 -0.135 0.000 1.237 241 A CA -0.433 51.460 52.037 -0.239 0.000 0.773 241 A CB 0.418 19.170 19.000 -0.414 0.000 1.153 241 A HN 0.661 nan 8.150 nan 0.000 0.473 242 I N 4.468 124.928 120.570 -0.183 0.000 2.352 242 I HA 0.267 4.437 4.170 0.000 0.000 0.290 242 I C -2.008 173.885 176.117 -0.373 0.000 1.036 242 I CA -2.012 59.147 61.300 -0.235 0.000 1.336 242 I CB 1.589 39.492 38.000 -0.161 0.000 1.407 242 I HN 0.410 nan 8.210 nan 0.000 0.497 243 P HA 0.053 nan 4.420 nan 0.000 0.271 243 P C 0.666 177.783 177.300 -0.305 0.000 1.220 243 P CA -0.208 62.493 63.100 -0.665 0.000 0.768 243 P CB 0.533 31.872 31.700 -0.601 0.000 0.848 244 T N -0.478 113.934 114.554 -0.237 0.000 3.228 244 T HA 0.036 4.386 4.350 0.000 0.000 0.261 244 T C 1.382 176.026 174.700 -0.094 0.000 1.171 244 T CA 0.760 62.791 62.100 -0.114 0.000 1.056 244 T CB -0.564 68.268 68.868 -0.060 0.000 0.938 244 T HN 0.416 nan 8.240 nan 0.000 0.539 245 A N 0.417 123.161 122.820 -0.126 0.000 2.267 245 A HA 0.506 4.826 4.320 0.000 0.000 0.213 245 A C 0.916 178.417 177.584 -0.138 0.000 1.192 245 A CA -0.377 51.582 52.037 -0.131 0.000 0.851 245 A CB -0.139 18.781 19.000 -0.134 0.000 0.881 245 A HN 0.545 nan 8.150 nan 0.000 0.494 246 L N 1.991 123.184 121.223 -0.049 0.000 2.461 246 L HA 0.237 4.577 4.340 0.000 0.000 0.272 246 L C 0.066 176.997 176.870 0.102 0.000 1.197 246 L CA -0.219 54.656 54.840 0.059 0.000 0.836 246 L CB 0.508 42.671 42.059 0.174 0.000 1.105 246 L HN 0.650 nan 8.230 nan 0.000 0.477 247 H N 2.808 121.903 119.070 0.041 0.000 2.954 247 H HA 0.404 4.960 4.556 0.000 0.000 0.361 247 H C -1.120 174.188 175.328 -0.034 0.000 1.122 247 H CA -1.471 54.576 56.048 -0.003 0.000 1.217 247 H CB 0.804 30.555 29.762 -0.019 0.000 1.776 247 H HN 0.225 nan 8.280 nan 0.000 0.533 248 I N 3.397 123.943 120.570 -0.040 0.000 2.291 248 I HA 0.058 4.228 4.170 0.000 0.000 0.292 248 I C 0.691 176.670 176.117 -0.229 0.000 1.064 248 I CA -0.072 61.111 61.300 -0.195 0.000 1.269 248 I CB 0.702 38.533 38.000 -0.282 0.000 1.418 248 I HN 0.730 nan 8.210 nan 0.000 0.485 249 D N 5.203 125.447 120.400 -0.261 0.000 2.117 249 D HA -0.113 4.527 4.640 0.000 0.000 0.198 249 D C 1.957 178.155 176.300 -0.171 0.000 0.982 249 D CA 1.271 55.119 54.000 -0.253 0.000 0.828 249 D CB 0.526 41.179 40.800 -0.245 0.000 0.967 249 D HN 0.645 nan 8.370 nan 0.000 0.464 250 A N 0.256 122.980 122.820 -0.159 0.000 2.070 250 A HA -0.083 4.237 4.320 0.000 0.000 0.220 250 A C 2.072 179.591 177.584 -0.108 0.000 1.159 250 A CA 0.969 52.933 52.037 -0.121 0.000 0.656 250 A CB -0.269 18.658 19.000 -0.120 0.000 0.800 250 A HN 0.248 nan 8.150 nan 0.000 0.453 251 L N -2.213 118.923 121.223 -0.146 0.000 2.966 251 L HA 0.337 4.677 4.340 0.000 0.000 0.262 251 L C 1.214 178.029 176.870 -0.091 0.000 1.165 251 L CA 0.296 55.066 54.840 -0.116 0.000 0.978 251 L CB 0.252 42.169 42.059 -0.236 0.000 1.337 251 L HN 0.419 nan 8.230 nan 0.000 0.563 252 G N 2.007 110.746 108.800 -0.102 0.000 2.324 252 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 252 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 252 G C -0.307 174.561 174.900 -0.054 0.000 1.079 252 G CA 0.079 45.138 45.100 -0.069 0.000 1.026 252 G HN 0.286 nan 8.290 nan 0.000 0.506 253 I N 0.323 120.849 120.570 -0.073 0.000 2.466 253 I HA 0.540 4.710 4.170 0.000 0.000 0.289 253 I C 0.392 176.519 176.117 0.017 0.000 1.026 253 I CA -0.575 60.698 61.300 -0.044 0.000 1.078 253 I CB 2.069 40.007 38.000 -0.103 0.000 1.249 253 I HN 0.172 nan 8.210 nan 0.000 0.429 257 E N 0.421 120.650 120.200 0.048 0.000 2.110 257 E HA -0.117 4.233 4.350 0.000 0.000 0.193 257 E C 0.876 177.521 176.600 0.073 0.000 0.988 257 E CA 1.848 58.286 56.400 0.063 0.000 0.804 257 E CB 0.130 29.866 29.700 0.060 0.000 0.745 257 E HN 0.391 nan 8.360 nan 0.000 0.458 258 T N 1.511 116.102 114.554 0.061 0.000 2.737 258 T HA -0.152 4.198 4.350 0.000 0.000 0.265 258 T C 1.922 176.669 174.700 0.079 0.000 1.038 258 T CA 0.713 62.853 62.100 0.067 0.000 1.144 258 T CB -0.235 68.659 68.868 0.042 0.000 0.866 258 T HN 0.045 nan 8.240 nan 0.000 0.434 259 L N 1.292 122.549 121.223 0.055 0.000 2.046 259 L HA -0.092 4.248 4.340 0.000 0.000 0.208 259 L C 1.754 178.743 176.870 0.199 0.000 1.077 259 L CA 1.722 56.588 54.840 0.042 0.000 0.747 259 L CB -0.389 41.657 42.059 -0.022 0.000 0.896 259 L HN 0.106 nan 8.230 nan 0.000 0.432 260 D N -1.095 119.424 120.400 0.198 0.000 2.317 260 D HA -0.113 4.527 4.640 0.000 0.000 0.211 260 D C 2.048 178.469 176.300 0.201 0.000 0.966 260 D CA 0.599 54.744 54.000 0.241 0.000 0.876 260 D CB 0.012 40.912 40.800 0.167 0.000 0.927 260 D HN 0.294 nan 8.370 nan 0.000 0.519 261 K N 0.013 120.515 120.400 0.170 0.000 2.155 261 K HA -0.053 4.267 4.320 0.000 0.000 0.203 261 K C 1.835 178.550 176.600 0.192 0.000 1.052 261 K CA 0.660 57.037 56.287 0.151 0.000 0.948 261 K CB 0.081 32.659 32.500 0.131 0.000 0.728 261 K HN 0.206 nan 8.250 nan 0.000 0.448 262 C N 0.693 120.144 119.300 0.251 0.000 2.450 262 C HA -0.008 4.453 4.460 0.000 0.000 0.279 262 C C 2.465 177.741 174.990 0.478 0.000 1.335 262 C CA 0.276 59.492 59.018 0.330 0.000 1.749 262 C CB -0.525 27.378 27.740 0.271 0.000 1.963 262 C HN 0.456 nan 8.230 nan 0.000 0.501 263 K N 1.154 121.876 120.400 0.536 0.000 2.025 263 K HA -0.162 4.158 4.320 0.000 0.000 0.207 263 K C 2.221 178.814 176.600 -0.011 0.000 1.049 263 K CA 1.332 57.666 56.287 0.080 0.000 0.933 263 K CB -0.186 32.235 32.500 -0.131 0.000 0.714 263 K HN 0.552 nan 8.250 nan 0.000 0.438 264 E N 0.274 120.511 120.200 0.062 0.000 2.028 264 E HA -0.142 4.208 4.350 0.000 0.000 0.190 264 E C 1.966 178.599 176.600 0.055 0.000 0.984 264 E CA 1.154 57.577 56.400 0.037 0.000 0.800 264 E CB 0.054 29.782 29.700 0.048 0.000 0.758 264 E HN 0.296 nan 8.360 nan 0.000 0.448 265 I N 0.544 121.171 120.570 0.095 0.000 2.584 265 I HA -0.157 4.013 4.170 0.000 0.000 0.255 265 I C 1.982 178.173 176.117 0.124 0.000 1.145 265 I CA 0.433 61.794 61.300 0.101 0.000 1.462 265 I CB 0.165 38.231 38.000 0.110 0.000 1.102 265 I HN 0.128 nan 8.210 nan 0.000 0.433 266 L N -0.081 121.236 121.223 0.157 0.000 2.269 266 L HA 0.357 4.697 4.340 0.000 0.000 0.200 266 L C 1.142 178.086 176.870 0.123 0.000 1.069 266 L CA 0.278 55.224 54.840 0.176 0.000 0.804 266 L CB -0.971 41.229 42.059 0.236 0.000 0.987 266 L HN 0.247 nan 8.230 nan 0.000 0.468 267 G N 0.763 109.618 108.800 0.090 0.000 2.345 267 G HA2 0.092 4.052 3.960 0.000 0.000 0.205 267 G HA3 0.092 4.052 3.960 0.000 0.000 0.205 267 G C 0.079 174.986 174.900 0.010 0.000 0.534 267 G CA 0.183 45.273 45.100 -0.016 0.000 0.968 267 G HN 0.711 nan 8.290 nan 0.000 0.330 268 G N 0.734 109.548 108.800 0.023 0.000 2.506 268 G HA2 0.646 4.606 3.960 0.000 0.000 0.292 268 G HA3 0.646 4.606 3.960 0.000 0.000 0.292 268 G C 0.217 175.197 174.900 0.132 0.000 1.425 268 G CA 0.459 45.596 45.100 0.061 0.000 0.788 268 G HN 0.527 nan 8.290 nan 0.000 0.490 269 E N -0.722 119.553 120.200 0.125 0.000 2.110 269 E HA -0.012 4.338 4.350 0.000 0.000 0.193 269 E C 1.418 178.206 176.600 0.314 0.000 0.988 269 E CA 1.614 58.123 56.400 0.183 0.000 0.804 269 E CB -0.023 29.732 29.700 0.091 0.000 0.745 269 E HN 0.599 nan 8.360 nan 0.000 0.458 270 T N -0.299 114.382 114.554 0.211 0.000 2.913 270 T HA 0.154 4.504 4.350 0.000 0.000 0.297 270 T C 1.434 176.242 174.700 0.181 0.000 1.029 270 T CA -0.412 61.763 62.100 0.126 0.000 1.104 270 T CB 1.187 70.077 68.868 0.035 0.000 0.964 270 T HN 0.030 nan 8.240 nan 0.000 0.532 271 I N 0.480 120.970 120.570 -0.133 0.000 2.252 271 I HA -0.036 4.134 4.170 0.000 0.000 0.245 271 I C 0.674 176.794 176.117 0.005 0.000 1.102 271 I CA 1.127 62.223 61.300 -0.340 0.000 1.385 271 I CB 0.027 37.654 38.000 -0.622 0.000 1.064 271 I HN 0.508 nan 8.210 nan 0.000 0.414 272 I N 1.378 121.942 120.570 -0.009 0.000 2.336 272 I HA 0.417 4.587 4.170 0.000 0.000 0.292 272 I C 0.137 176.249 176.117 -0.009 0.000 0.991 272 I CA -0.023 61.296 61.300 0.031 0.000 1.227 272 I CB 0.975 38.982 38.000 0.011 0.000 1.366 272 I HN -0.031 nan 8.210 nan 0.000 0.466 273 A N 4.892 127.710 122.820 -0.004 0.000 2.566 273 A HA 0.764 5.084 4.320 0.000 0.000 0.292 273 A C -0.073 177.380 177.584 -0.218 0.000 1.112 273 A CA -0.497 51.495 52.037 -0.075 0.000 0.707 273 A CB 1.483 20.507 19.000 0.039 0.000 1.302 273 A HN 0.693 nan 8.150 nan 0.000 0.409 274 S N -0.395 115.151 115.700 -0.256 0.000 2.634 274 S HA 0.335 4.806 4.470 0.000 0.000 0.261 274 S C 1.230 175.832 174.600 0.003 0.000 1.271 274 S CA 0.424 58.448 58.200 -0.293 0.000 0.985 274 S CB 0.248 63.312 63.200 -0.227 0.000 0.968 274 S HN 1.338 nan 8.310 nan 0.000 0.568 275 T N -1.650 112.989 114.554 0.141 0.000 2.962 275 T HA 0.014 4.364 4.350 0.000 0.000 0.270 275 T C 1.223 175.981 174.700 0.095 0.000 1.088 275 T CA 0.661 62.872 62.100 0.184 0.000 1.127 275 T CB -0.368 68.636 68.868 0.227 0.000 0.883 275 T HN 0.572 nan 8.240 nan 0.000 0.493 276 R N 0.738 121.269 120.500 0.053 0.000 2.568 276 R HA 0.214 4.555 4.340 0.000 0.000 0.288 276 R C 0.025 176.333 176.300 0.014 0.000 1.077 276 R CA -0.360 55.759 56.100 0.031 0.000 1.102 276 R CB 0.146 30.460 30.300 0.023 0.000 1.278 276 R HN 0.106 nan 8.270 nan 0.000 0.560 277 R N -0.095 120.416 120.500 0.019 0.000 3.770 277 R HA -0.152 4.188 4.340 0.000 0.000 0.305 277 R C -0.810 175.489 176.300 -0.002 0.000 1.184 277 R CA 0.951 57.060 56.100 0.015 0.000 0.823 277 R CB -2.291 28.017 30.300 0.014 0.000 1.285 277 R HN 0.398 nan 8.270 nan 0.000 0.499 278 E N 0.379 120.562 120.200 -0.029 0.000 2.263 278 E HA 0.492 4.842 4.350 0.000 0.000 0.264 278 E C -2.440 174.112 176.600 -0.079 0.000 0.923 278 E CA -2.336 54.038 56.400 -0.043 0.000 0.802 278 E CB 1.770 31.442 29.700 -0.047 0.000 1.228 278 E HN -0.165 nan 8.360 nan 0.000 0.417 279 P HA 0.131 nan 4.420 nan 0.000 0.271 279 P C -0.351 176.857 177.300 -0.152 0.000 1.216 279 P CA 0.067 63.109 63.100 -0.097 0.000 0.776 279 P CB 0.646 32.309 31.700 -0.062 0.000 0.881 280 L N 1.291 122.387 121.223 -0.212 0.000 2.376 280 L HA 0.442 4.783 4.340 0.000 0.000 0.267 280 L C 0.482 177.233 176.870 -0.198 0.000 1.035 280 L CA -0.799 53.884 54.840 -0.262 0.000 0.800 280 L CB 1.519 43.305 42.059 -0.454 0.000 1.290 280 L HN 0.410 nan 8.230 nan 0.000 0.462 281 S N -1.193 114.395 115.700 -0.187 0.000 2.499 281 S HA 0.100 4.571 4.470 0.000 0.000 0.279 281 S C 1.040 175.558 174.600 -0.136 0.000 1.219 281 S CA -0.167 57.953 58.200 -0.133 0.000 1.062 281 S CB 1.460 64.604 63.200 -0.094 0.000 0.978 281 S HN 0.750 nan 8.310 nan 0.000 0.489 282 S N 3.674 119.301 115.700 -0.121 0.000 2.393 282 S HA -0.224 4.246 4.470 0.000 0.000 0.234 282 S C 1.955 176.489 174.600 -0.111 0.000 1.064 282 S CA 1.674 59.796 58.200 -0.131 0.000 1.088 282 S CB -1.757 61.382 63.200 -0.103 0.000 0.939 282 S HN 1.107 nan 8.310 nan 0.000 0.448 283 G N 1.201 109.963 108.800 -0.064 0.000 2.432 283 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 283 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 283 G C 1.516 176.429 174.900 0.021 0.000 1.135 283 G CA 1.402 46.494 45.100 -0.015 0.000 0.767 283 G HN 0.658 nan 8.290 nan 0.000 0.550 284 T N 0.996 115.539 114.554 -0.018 0.000 2.812 284 T HA -0.077 4.274 4.350 0.000 0.000 0.264 284 T C 2.491 177.242 174.700 0.085 0.000 1.042 284 T CA 1.025 63.136 62.100 0.017 0.000 1.140 284 T CB -0.395 68.412 68.868 -0.102 0.000 0.870 284 T HN 0.056 nan 8.240 nan 0.000 0.445 285 V N 1.754 121.667 119.914 -0.002 0.000 2.231 285 V HA -0.231 3.890 4.120 0.000 0.000 0.248 285 V C 2.844 179.125 176.094 0.312 0.000 1.054 285 V CA 2.228 64.606 62.300 0.129 0.000 1.015 285 V CB -1.082 30.684 31.823 -0.096 0.000 0.638 285 V HN 0.542 nan 8.190 nan 0.000 0.444 286 S N -1.020 114.780 115.700 0.167 0.000 2.382 286 S HA -0.229 4.241 4.470 0.000 0.000 0.228 286 S C 2.179 177.027 174.600 0.414 0.000 1.027 286 S CA 1.693 60.127 58.200 0.390 0.000 0.991 286 S CB -0.320 63.031 63.200 0.252 0.000 0.823 286 S HN 0.505 nan 8.310 nan 0.000 0.469 287 R N -1.000 119.686 120.500 0.311 0.000 2.096 287 R HA -0.129 4.211 4.340 0.000 0.000 0.240 287 R C 2.039 178.591 176.300 0.420 0.000 1.139 287 R CA 2.179 58.468 56.100 0.315 0.000 0.952 287 R CB -0.425 30.050 30.300 0.291 0.000 0.854 287 R HN 0.474 nan 8.270 nan 0.000 0.436 288 Y N -0.795 119.674 120.300 0.283 0.000 2.263 288 Y HA -0.075 4.475 4.550 0.000 0.000 0.292 288 Y C 1.062 177.111 175.900 0.248 0.000 1.130 288 Y CA -0.023 58.225 58.100 0.248 0.000 1.179 288 Y CB -0.587 38.045 38.460 0.288 0.000 0.998 288 Y HN -0.024 nan 8.280 nan 0.000 0.532 292 A N 1.744 124.480 122.820 -0.140 0.000 2.015 292 A HA -0.156 4.164 4.320 0.000 0.000 0.219 292 A C 1.879 179.335 177.584 -0.213 0.000 1.163 292 A CA 1.694 53.639 52.037 -0.153 0.000 0.646 292 A CB -0.490 18.450 19.000 -0.100 0.000 0.806 292 A HN 0.361 nan 8.150 nan 0.000 0.448 293 R N 0.039 120.337 120.500 -0.337 0.000 2.070 293 R HA -0.149 4.191 4.340 0.000 0.000 0.232 293 R C 2.140 178.395 176.300 -0.075 0.000 1.138 293 R CA 1.968 57.900 56.100 -0.281 0.000 0.936 293 R CB -0.451 29.606 30.300 -0.406 0.000 0.839 293 R HN 0.386 nan 8.270 nan 0.000 0.429 294 K N -0.053 120.307 120.400 -0.067 0.000 2.063 294 K HA -0.101 4.219 4.320 0.000 0.000 0.208 294 K C 2.016 178.599 176.600 -0.028 0.000 1.048 294 K CA 1.550 57.828 56.287 -0.016 0.000 0.928 294 K CB -0.213 32.272 32.500 -0.025 0.000 0.713 294 K HN 0.377 nan 8.250 nan 0.000 0.442 295 A N -0.144 122.642 122.820 -0.057 0.000 2.067 295 A HA -0.077 4.244 4.320 0.000 0.000 0.219 295 A C 2.040 179.594 177.584 -0.050 0.000 1.158 295 A CA 1.601 53.603 52.037 -0.058 0.000 0.661 295 A CB -0.335 18.620 19.000 -0.075 0.000 0.801 295 A HN 0.287 nan 8.150 nan 0.000 0.452 296 S N -1.788 113.886 115.700 -0.044 0.000 2.436 296 S HA 0.261 4.731 4.470 0.000 0.000 0.228 296 S C 1.569 176.157 174.600 -0.020 0.000 1.014 296 S CA 1.221 59.404 58.200 -0.028 0.000 0.950 296 S CB -0.228 62.964 63.200 -0.013 0.000 0.784 296 S HN 1.611 nan 8.310 nan 0.000 0.504 297 G N 0.730 109.522 108.800 -0.014 0.000 2.148 297 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 297 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 297 G C 0.090 174.926 174.900 -0.106 0.000 0.981 297 G CA 0.387 45.462 45.100 -0.042 0.000 0.670 297 G HN 0.473 nan 8.290 nan 0.000 0.528 298 L N 0.537 121.690 121.223 -0.117 0.000 2.464 298 L HA 0.524 4.864 4.340 0.000 0.000 0.264 298 L C 1.085 177.329 176.870 -1.043 0.000 1.199 298 L CA 0.235 54.833 54.840 -0.404 0.000 0.818 298 L CB 1.261 43.193 42.059 -0.211 0.000 1.102 298 L HN 0.243 nan 8.230 nan 0.000 0.473 299 S N 0.859 115.905 115.700 -1.089 0.000 2.509 299 S HA 0.789 5.259 4.470 0.000 0.000 0.297 299 S C -0.898 173.020 174.600 -1.137 0.000 1.118 299 S CA -0.510 57.120 58.200 -0.950 0.000 1.074 299 S CB 0.511 63.479 63.200 -0.387 0.000 1.038 299 S HN 0.324 nan 8.310 nan 0.000 0.498 300 F N 0.793 120.743 119.950 0.001 0.000 2.643 300 F HA 0.513 5.040 4.527 0.001 0.000 0.314 300 F C 0.037 175.839 175.800 0.003 0.000 1.096 300 F CA -1.095 56.907 58.000 0.004 0.000 0.953 300 F CB 0.962 39.967 39.000 0.008 0.000 1.345 300 F HN 0.326 nan 8.300 nan 0.000 0.468 301 E N 1.222 121.533 120.200 0.186 0.000 2.259 301 E HA 0.491 4.841 4.350 0.000 0.000 0.281 301 E C 0.602 177.263 176.600 0.102 0.000 1.027 301 E CA 0.506 56.967 56.400 0.102 0.000 0.838 301 E CB 1.274 31.009 29.700 0.057 0.000 1.066 301 E HN 0.873 nan 8.360 nan 0.000 0.401 302 G N 4.572 113.418 108.800 0.077 0.000 2.539 302 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 302 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 302 G C -0.509 174.434 174.900 0.070 0.000 1.233 302 G CA -0.270 44.865 45.100 0.060 0.000 0.936 302 G HN 0.556 nan 8.290 nan 0.000 0.571 303 D N 3.495 123.921 120.400 0.042 0.000 2.382 303 D HA 0.509 5.150 4.640 0.000 0.000 0.245 303 D C -1.683 174.607 176.300 -0.017 0.000 1.120 303 D CA -0.484 53.530 54.000 0.024 0.000 0.890 303 D CB 0.967 41.775 40.800 0.013 0.000 1.201 303 D HN 0.294 nan 8.370 nan 0.000 0.433 304 P HA 0.205 nan 4.420 nan 0.000 0.275 304 P C -2.537 174.595 177.300 -0.280 0.000 1.227 304 P CA -1.256 61.642 63.100 -0.337 0.000 0.781 304 P CB -0.080 31.435 31.700 -0.309 0.000 0.906 305 P HA 0.056 nan 4.420 nan 0.000 0.269 305 P C 0.176 177.470 177.300 -0.009 0.000 1.211 305 P CA 0.506 63.530 63.100 -0.126 0.000 0.781 305 P CB 0.294 31.917 31.700 -0.130 0.000 0.877 306 T N -0.170 114.472 114.554 0.146 0.000 2.716 306 T HA 0.335 4.685 4.350 0.000 0.000 0.286 306 T C 0.638 175.583 174.700 0.408 0.000 1.052 306 T CA -0.522 61.766 62.100 0.313 0.000 1.024 306 T CB -0.011 69.013 68.868 0.260 0.000 1.349 306 T HN 0.104 nan 8.240 nan 0.000 0.525 307 F N 1.312 121.461 119.950 0.333 0.000 2.045 307 F HA -0.142 4.385 4.527 0.000 0.000 0.297 307 F C 2.389 178.207 175.800 0.029 0.000 1.114 307 F CA 3.001 61.034 58.000 0.055 0.000 1.207 307 F CB -0.945 38.093 39.000 0.064 0.000 0.964 307 F HN 0.930 nan 8.300 nan 0.000 0.486 308 H N 0.255 119.549 119.070 0.373 0.000 2.400 308 H HA -0.201 4.355 4.556 0.000 0.000 0.295 308 H C 2.155 177.570 175.328 0.145 0.000 1.118 308 H CA 2.158 58.349 56.048 0.239 0.000 1.256 308 H CB -0.336 29.524 29.762 0.163 0.000 1.365 308 H HN 0.239 nan 8.280 nan 0.000 0.502 309 E N 0.293 120.599 120.200 0.177 0.000 2.301 309 E HA -0.194 4.156 4.350 0.000 0.000 0.202 309 E C 2.377 178.932 176.600 -0.075 0.000 1.017 309 E CA 1.100 57.538 56.400 0.064 0.000 0.831 309 E CB -0.244 29.514 29.700 0.097 0.000 0.742 309 E HN 0.613 nan 8.360 nan 0.000 0.491 310 L N -0.370 120.764 121.223 -0.147 0.000 2.083 310 L HA -0.134 4.206 4.340 0.000 0.000 0.209 310 L C 2.642 179.374 176.870 -0.230 0.000 1.083 310 L CA 1.057 55.748 54.840 -0.249 0.000 0.752 310 L CB -0.510 41.307 42.059 -0.403 0.000 0.899 310 L HN 0.061 nan 8.230 nan 0.000 0.433 311 R N -0.397 119.945 120.500 -0.263 0.000 2.092 311 R HA -0.100 4.240 4.340 0.000 0.000 0.231 311 R C 2.589 178.674 176.300 -0.358 0.000 1.119 311 R CA 1.282 57.186 56.100 -0.327 0.000 0.970 311 R CB -0.056 29.945 30.300 -0.498 0.000 0.864 311 R HN 0.191 nan 8.270 nan 0.000 0.440 312 S N 0.664 116.170 115.700 -0.324 0.000 2.387 312 S HA -0.079 4.391 4.470 0.000 0.000 0.226 312 S C 1.671 176.172 174.600 -0.164 0.000 1.026 312 S CA 0.615 58.658 58.200 -0.261 0.000 0.972 312 S CB -0.081 63.089 63.200 -0.049 0.000 0.814 312 S HN 0.148 nan 8.310 nan 0.000 0.477 313 L N 1.680 122.814 121.223 -0.148 0.000 2.046 313 L HA -0.020 4.320 4.340 0.000 0.000 0.208 313 L C 2.439 179.189 176.870 -0.200 0.000 1.077 313 L CA 2.140 56.892 54.840 -0.148 0.000 0.747 313 L CB -1.222 40.742 42.059 -0.158 0.000 0.896 313 L HN 0.350 nan 8.230 nan 0.000 0.432 314 S N -0.533 115.028 115.700 -0.232 0.000 2.365 314 S HA -0.263 4.207 4.470 0.000 0.000 0.225 314 S C 2.160 176.692 174.600 -0.113 0.000 1.039 314 S CA 1.677 59.724 58.200 -0.256 0.000 1.033 314 S CB -0.579 62.533 63.200 -0.146 0.000 0.887 314 S HN 0.614 nan 8.310 nan 0.000 0.447 315 A N 1.364 124.167 122.820 -0.030 0.000 1.898 315 A HA 0.031 4.352 4.320 0.000 0.000 0.216 315 A C 2.326 179.945 177.584 0.058 0.000 1.181 315 A CA 1.401 53.480 52.037 0.070 0.000 0.620 315 A CB -0.751 18.191 19.000 -0.096 0.000 0.819 315 A HN 0.621 nan 8.150 nan 0.000 0.442 316 R N -0.558 119.928 120.500 -0.024 0.000 2.096 316 R HA -0.029 4.312 4.340 0.000 0.000 0.235 316 R C 1.745 178.028 176.300 -0.028 0.000 1.127 316 R CA 1.361 57.453 56.100 -0.014 0.000 0.968 316 R CB -0.252 30.030 30.300 -0.030 0.000 0.861 316 R HN 0.542 nan 8.270 nan 0.000 0.440 317 L N -1.307 119.857 121.223 -0.098 0.000 2.375 317 L HA -0.048 4.292 4.340 0.000 0.000 0.215 317 L C 1.741 178.553 176.870 -0.098 0.000 1.108 317 L CA 0.460 55.217 54.840 -0.138 0.000 0.830 317 L CB -0.333 41.584 42.059 -0.237 0.000 0.959 317 L HN 0.174 nan 8.230 nan 0.000 0.457 318 Y N 1.080 121.375 120.300 -0.007 0.000 2.242 318 Y HA -0.249 4.302 4.550 0.001 0.000 0.291 318 Y C 2.670 178.603 175.900 0.054 0.000 1.137 318 Y CA 1.400 59.538 58.100 0.064 0.000 1.181 318 Y CB -0.423 38.145 38.460 0.181 0.000 0.989 318 Y HN 0.293 nan 8.280 nan 0.000 0.527 319 E N 0.520 120.842 120.200 0.203 0.000 2.038 319 E HA -0.277 4.074 4.350 0.000 0.000 0.195 319 E C 2.269 178.909 176.600 0.067 0.000 1.000 319 E CA 1.945 58.417 56.400 0.119 0.000 0.803 319 E CB -0.201 29.546 29.700 0.080 0.000 0.750 319 E HN 0.342 nan 8.360 nan 0.000 0.448 320 K N -0.208 120.215 120.400 0.038 0.000 2.167 320 K HA -0.118 4.202 4.320 0.000 0.000 0.203 320 K C 2.384 178.979 176.600 -0.008 0.000 1.052 320 K CA 0.744 57.037 56.287 0.010 0.000 0.956 320 K CB 0.042 32.540 32.500 -0.003 0.000 0.735 320 K HN 0.192 nan 8.250 nan 0.000 0.451 321 Q N 0.328 120.121 119.800 -0.012 0.000 1.967 321 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 321 Q C 1.923 177.882 176.000 -0.067 0.000 0.985 321 Q CA 1.820 57.597 55.803 -0.043 0.000 0.839 321 Q CB 0.116 28.821 28.738 -0.056 0.000 0.906 321 Q HN 0.321 nan 8.270 nan 0.000 0.423 322 I N -1.534 118.976 120.570 -0.099 0.000 3.393 322 I HA 0.007 4.177 4.170 0.000 0.000 0.250 322 I C 0.574 176.645 176.117 -0.076 0.000 1.122 322 I CA 0.334 61.537 61.300 -0.162 0.000 1.484 322 I CB 1.073 38.864 38.000 -0.347 0.000 1.468 322 I HN 0.080 nan 8.210 nan 0.000 0.461 323 S N -1.445 114.247 115.700 -0.013 0.000 2.595 323 S HA 0.172 4.643 4.470 0.000 0.000 0.270 323 S C -0.041 174.632 174.600 0.121 0.000 1.145 323 S CA -0.692 57.544 58.200 0.059 0.000 0.825 323 S CB 1.150 64.380 63.200 0.051 0.000 1.107 323 S HN 0.192 nan 8.310 nan 0.000 0.461 324 D N 0.754 121.197 120.400 0.072 0.000 2.149 324 D HA -0.120 4.520 4.640 0.000 0.000 0.198 324 D C 1.445 177.754 176.300 0.015 0.000 0.990 324 D CA 1.427 55.455 54.000 0.046 0.000 0.839 324 D CB 0.053 40.865 40.800 0.019 0.000 0.948 324 D HN 0.576 nan 8.370 nan 0.000 0.460 325 K N -0.670 119.748 120.400 0.030 0.000 2.155 325 K HA -0.077 4.243 4.320 0.000 0.000 0.203 325 K C 1.981 178.602 176.600 0.035 0.000 1.052 325 K CA 0.486 56.770 56.287 -0.005 0.000 0.948 325 K CB -0.471 32.059 32.500 0.049 0.000 0.728 325 K HN 0.096 nan 8.250 nan 0.000 0.448 326 F N 0.322 120.242 119.950 -0.050 0.000 2.098 326 F HA -0.030 4.497 4.527 0.001 0.000 0.294 326 F C 1.915 177.627 175.800 -0.147 0.000 1.107 326 F CA 1.414 59.369 58.000 -0.075 0.000 1.234 326 F CB -0.503 38.445 39.000 -0.087 0.000 1.002 326 F HN 0.050 nan 8.300 nan 0.000 0.472 327 A N -0.017 122.817 122.820 0.023 0.000 1.917 327 A HA -0.317 4.003 4.320 0.000 0.000 0.219 327 A C 2.172 179.665 177.584 -0.152 0.000 1.182 327 A CA 2.071 54.072 52.037 -0.060 0.000 0.633 327 A CB -1.169 17.886 19.000 0.093 0.000 0.819 327 A HN 0.626 nan 8.150 nan 0.000 0.448 328 Q N -1.294 118.395 119.800 -0.185 0.000 2.050 328 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 328 Q C 1.876 177.700 176.000 -0.293 0.000 0.980 328 Q CA 2.097 57.711 55.803 -0.315 0.000 0.840 328 Q CB -0.222 28.264 28.738 -0.420 0.000 0.898 328 Q HN 0.886 nan 8.270 nan 0.000 0.424 329 H N -1.124 117.806 119.070 -0.233 0.000 2.428 329 H HA -0.072 4.484 4.556 0.000 0.000 0.296 329 H C 1.785 176.940 175.328 -0.288 0.000 1.062 329 H CA 0.946 56.851 56.048 -0.238 0.000 1.350 329 H CB 0.313 29.940 29.762 -0.225 0.000 1.403 329 H HN 0.192 nan 8.280 nan 0.000 0.533 330 L N 0.022 121.039 121.223 -0.344 0.000 2.109 330 L HA -0.113 4.228 4.340 0.000 0.000 0.207 330 L C 1.266 178.030 176.870 -0.176 0.000 1.086 330 L CA 0.884 55.504 54.840 -0.367 0.000 0.760 330 L CB -0.086 41.586 42.059 -0.645 0.000 0.910 330 L HN 0.204 nan 8.230 nan 0.000 0.437 331 L N 0.743 121.901 121.223 -0.109 0.000 2.549 331 L HA 0.104 4.444 4.340 0.000 0.000 0.230 331 L C 1.422 178.322 176.870 0.049 0.000 1.162 331 L CA 0.987 55.819 54.840 -0.012 0.000 0.834 331 L CB -1.999 40.109 42.059 0.082 0.000 0.947 331 L HN 0.418 nan 8.230 nan 0.000 0.452 332 G N -0.000 108.829 108.800 0.048 0.000 2.370 332 G HA2 -0.310 3.651 3.960 0.000 0.000 0.295 332 G HA3 -0.310 3.651 3.960 0.000 0.000 0.295 332 G C -0.099 174.886 174.900 0.141 0.000 1.045 332 G CA 0.480 45.622 45.100 0.069 0.000 1.199 332 G HN 0.488 nan 8.290 nan 0.000 0.513 333 H N -0.339 118.743 119.070 0.020 0.000 2.934 333 H HA 0.504 5.061 4.556 0.000 0.000 0.340 333 H C 0.519 175.845 175.328 -0.004 0.000 1.008 333 H CA -1.175 54.889 56.048 0.027 0.000 1.317 333 H CB 1.224 31.005 29.762 0.033 0.000 1.670 333 H HN 0.099 nan 8.280 nan 0.000 0.516 334 K N 2.324 122.884 120.400 0.267 0.000 2.225 334 K HA 0.057 4.378 4.320 0.000 0.000 0.204 334 K C 0.823 177.449 176.600 0.043 0.000 1.047 334 K CA 0.433 56.777 56.287 0.094 0.000 0.970 334 K CB 0.058 32.612 32.500 0.090 0.000 0.939 334 K HN 0.561 nan 8.250 nan 0.000 0.472 335 S N 1.619 117.396 115.700 0.128 0.000 2.580 335 S HA -0.012 4.458 4.470 0.000 0.000 0.266 335 S C 0.217 174.826 174.600 0.016 0.000 1.354 335 S CA 0.089 58.335 58.200 0.076 0.000 1.008 335 S CB 0.551 63.805 63.200 0.089 0.000 0.898 335 S HN 0.106 nan 8.310 nan 0.000 0.555 336 D N 1.286 121.689 120.400 0.006 0.000 2.772 336 D HA 0.266 4.906 4.640 0.000 0.000 0.272 336 D C -0.099 176.207 176.300 0.010 0.000 1.314 336 D CA -0.013 53.978 54.000 -0.015 0.000 0.835 336 D CB 0.844 41.626 40.800 -0.029 0.000 1.080 336 D HN 0.507 nan 8.370 nan 0.000 0.482 340 S N 0.365 116.115 115.700 0.085 0.000 2.525 340 S HA 0.465 4.935 4.470 0.000 0.000 0.242 340 S C 0.306 174.939 174.600 0.055 0.000 1.164 340 S CA 0.001 58.238 58.200 0.062 0.000 1.154 340 S CB 0.318 63.539 63.200 0.035 0.000 0.875 340 S HN 0.499 nan 8.310 nan 0.000 0.482 341 Q N -0.816 119.032 119.800 0.079 0.000 1.560 341 Q HA 0.198 4.538 4.340 0.000 0.000 0.150 341 Q C -0.700 175.338 176.000 0.064 0.000 0.740 341 Q CA 0.136 55.957 55.803 0.030 0.000 0.722 341 Q CB 0.451 29.164 28.738 -0.041 0.000 1.186 341 Q HN 0.449 nan 8.270 nan 0.000 0.354 342 F N -0.008 119.985 119.950 0.073 0.000 2.735 342 F HA 0.415 4.942 4.527 0.000 0.000 0.304 342 F C 1.313 177.150 175.800 0.061 0.000 1.119 342 F CA 0.169 58.216 58.000 0.078 0.000 1.280 342 F CB 0.501 39.577 39.000 0.126 0.000 0.994 342 F HN -0.066 nan 8.300 nan 0.000 0.520 343 R N -0.968 119.668 120.500 0.227 0.000 2.470 343 R HA 0.080 4.421 4.340 0.000 0.000 0.210 343 R C -0.083 176.272 176.300 0.092 0.000 0.873 343 R CA -0.034 56.145 56.100 0.131 0.000 1.015 343 R CB 0.294 30.655 30.300 0.102 0.000 1.348 343 R HN -0.075 nan 8.270 nan 0.000 0.650 344 D N 1.398 121.849 120.400 0.086 0.000 2.487 344 D HA -0.091 4.549 4.640 0.000 0.000 0.243 344 D C 0.441 176.767 176.300 0.044 0.000 1.154 344 D CA 0.598 54.629 54.000 0.052 0.000 0.876 344 D CB 1.149 41.973 40.800 0.040 0.000 1.161 344 D HN 0.050 nan 8.370 nan 0.000 0.478 345 D N 2.725 123.134 120.400 0.015 0.000 2.234 345 D HA -0.064 4.576 4.640 0.000 0.000 0.205 345 D C 0.792 177.083 176.300 -0.016 0.000 0.962 345 D CA 0.469 54.467 54.000 -0.003 0.000 0.855 345 D CB 0.148 40.927 40.800 -0.035 0.000 0.951 345 D HN 0.509 nan 8.370 nan 0.000 0.500 346 R N -2.456 118.029 120.500 -0.024 0.000 3.774 346 R HA -0.172 4.168 4.340 0.000 0.000 0.320 346 R C 0.958 177.221 176.300 -0.061 0.000 1.175 346 R CA 0.606 56.689 56.100 -0.028 0.000 0.849 346 R CB -1.635 28.664 30.300 -0.002 0.000 1.365 346 R HN 0.337 nan 8.270 nan 0.000 0.502 347 G N -1.277 107.455 108.800 -0.114 0.000 2.176 347 G HA2 -0.313 3.647 3.960 0.000 0.000 0.232 347 G HA3 -0.313 3.647 3.960 0.000 0.000 0.232 347 G C 0.880 175.631 174.900 -0.248 0.000 0.986 347 G CA 0.262 45.248 45.100 -0.189 0.000 0.643 347 G HN 0.215 nan 8.290 nan 0.000 0.522 348 R N 0.448 120.840 120.500 -0.179 0.000 2.072 348 R HA 0.155 4.495 4.340 0.000 0.000 0.221 348 R C 0.768 176.933 176.300 -0.226 0.000 1.166 348 R CA 1.135 57.149 56.100 -0.143 0.000 0.917 348 R CB -0.377 29.892 30.300 -0.050 0.000 0.815 348 R HN 0.565 nan 8.270 nan 0.000 0.444 349 E N -0.013 120.073 120.200 -0.190 0.000 2.238 349 E HA 0.138 4.489 4.350 0.000 0.000 0.267 349 E C -1.130 175.381 176.600 -0.148 0.000 0.887 349 E CA -0.667 55.646 56.400 -0.146 0.000 0.769 349 E CB 1.343 31.063 29.700 0.034 0.000 1.187 349 E HN 0.082 nan 8.360 nan 0.000 0.416 350 W N 2.455 123.769 121.300 0.023 0.000 2.655 350 W HA 0.039 4.700 4.660 0.000 0.000 0.333 350 W C 0.654 177.184 176.519 0.018 0.000 1.382 350 W CA -0.399 56.958 57.345 0.020 0.000 1.398 350 W CB -0.092 29.378 29.460 0.017 0.000 1.481 350 W HN 0.295 nan 8.180 nan 0.000 0.526 351 D N 4.420 124.925 120.400 0.175 0.000 2.552 351 D HA -0.129 4.512 4.640 0.000 0.000 0.274 351 D C 0.162 176.538 176.300 0.126 0.000 1.406 351 D CA 0.452 54.522 54.000 0.117 0.000 1.311 351 D CB 0.131 40.981 40.800 0.082 0.000 1.146 351 D HN 0.320 nan 8.370 nan 0.000 0.541 352 K N 3.943 124.413 120.400 0.117 0.000 2.366 352 K HA 0.042 4.363 4.320 0.000 0.000 0.279 352 K C 0.503 177.139 176.600 0.061 0.000 1.098 352 K CA 0.043 56.383 56.287 0.088 0.000 1.087 352 K CB 0.413 32.955 32.500 0.070 0.000 0.901 352 K HN 0.432 nan 8.250 nan 0.000 0.463 353 I N 3.709 124.312 120.570 0.056 0.000 2.556 353 I HA -0.036 4.134 4.170 0.000 0.000 0.284 353 I C 1.188 177.322 176.117 0.028 0.000 1.114 353 I CA 0.055 61.379 61.300 0.040 0.000 1.418 353 I CB 0.430 38.453 38.000 0.037 0.000 1.394 353 I HN 0.480 nan 8.210 nan 0.000 0.552 354 E N 5.329 125.542 120.200 0.023 0.000 2.790 354 E HA 0.302 4.652 4.350 0.000 0.000 0.256 354 E C 0.920 177.527 176.600 0.012 0.000 1.246 354 E CA -0.599 55.810 56.400 0.016 0.000 1.041 354 E CB 0.821 30.529 29.700 0.014 0.000 1.272 354 E HN 0.484 nan 8.360 nan 0.000 0.603 355 I N 0.165 120.739 120.570 0.008 0.000 3.454 355 I HA -0.103 4.067 4.170 0.000 0.000 0.297 355 I C 1.005 177.126 176.117 0.007 0.000 1.298 355 I CA 0.843 62.147 61.300 0.006 0.000 1.297 355 I CB -0.370 37.632 38.000 0.003 0.000 1.017 355 I HN -0.022 nan 8.210 nan 0.000 0.528 356 K N 0.000 120.406 120.400 0.010 0.000 2.780 356 K HA 0.000 4.320 4.320 0.000 0.000 0.191 356 K CA 0.000 56.293 56.287 0.010 0.000 0.838 356 K CB 0.000 32.506 32.500 0.010 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543