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 2grm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKIGSVLKQ IRQELNYHQI DLYSGIMSKS VYIKVEADSR PISVEELSKF DATA SEQUENCE SERLGVNFFE ILNRAGMNTK SVNETGKEKL LISKIFTNPD LFDKNFQRIE DATA SEQUENCE PKRLTSLQYF SIYLGYISIA HHYNIEVPTF NKTITSDLKH LYDKRTTFFG DATA SEQUENCE IDYEIVSNLL NVLPYEEVSS IIKPMYPIVD SFGKDYDLTI QTVLKNALTI DATA SEQUENCE SIMNRNLKEA QYYINQFEHL KTIKNISING CYDLEINYLK QIYQFLTDKN DATA SEQUENCE IDSYLNAVNI INIFKIIGKE DIHRSLVEEL TKISAKEKFT PPKEVTMYYE DATA SEQUENCE NYVAIENNPI PEIKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.027 176.300 -0.456 0.000 1.140 1 M CA 0.000 55.078 55.300 -0.371 0.000 0.988 1 M CB 0.000 32.258 32.600 -0.569 0.000 1.302 2 F N 2.566 122.505 119.950 -0.019 0.000 2.449 2 F HA 0.458 4.984 4.527 -0.003 0.000 0.342 2 F C 0.054 175.834 175.800 -0.033 0.000 1.127 2 F CA -0.806 57.179 58.000 -0.025 0.000 0.975 2 F CB 1.316 40.299 39.000 -0.029 0.000 1.146 2 F HN -0.185 nan 8.300 nan 0.000 0.444 3 K N 4.170 124.661 120.400 0.150 0.000 2.652 3 K HA 0.170 4.488 4.320 -0.003 0.000 0.239 3 K C 1.174 177.796 176.600 0.036 0.000 1.235 3 K CA 0.299 56.623 56.287 0.060 0.000 1.191 3 K CB -0.790 31.732 32.500 0.036 0.000 1.348 3 K HN 0.665 nan 8.250 nan 0.000 0.239 4 I N -0.382 120.210 120.570 0.038 0.000 2.252 4 I HA -0.207 3.961 4.170 -0.003 0.000 0.245 4 I C 2.231 178.320 176.117 -0.048 0.000 1.102 4 I CA 1.317 62.609 61.300 -0.013 0.000 1.385 4 I CB -0.260 37.735 38.000 -0.009 0.000 1.064 4 I HN 0.624 nan 8.210 nan 0.000 0.414 5 G N -0.024 108.741 108.800 -0.058 0.000 2.446 5 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.217 5 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.217 5 G C 1.766 176.610 174.900 -0.094 0.000 1.168 5 G CA 1.135 46.165 45.100 -0.116 0.000 0.771 5 G HN 0.404 nan 8.290 nan 0.000 0.551 6 S N -0.179 115.488 115.700 -0.055 0.000 2.365 6 S HA -0.172 4.296 4.470 -0.003 0.000 0.225 6 S C 2.488 177.066 174.600 -0.038 0.000 1.039 6 S CA 1.990 60.167 58.200 -0.037 0.000 1.033 6 S CB -0.393 62.796 63.200 -0.018 0.000 0.887 6 S HN 0.152 nan 8.310 nan 0.000 0.447 7 V N 2.436 122.326 119.914 -0.041 0.000 2.295 7 V HA -0.117 4.001 4.120 -0.003 0.000 0.246 7 V C 2.572 178.635 176.094 -0.052 0.000 1.049 7 V CA 1.466 63.740 62.300 -0.044 0.000 1.024 7 V CB -0.774 31.017 31.823 -0.053 0.000 0.648 7 V HN 0.425 nan 8.190 nan 0.000 0.447 8 L N 0.225 121.404 121.223 -0.073 0.000 2.013 8 L HA -0.250 4.088 4.340 -0.003 0.000 0.212 8 L C 2.433 179.270 176.870 -0.054 0.000 1.073 8 L CA 2.319 57.108 54.840 -0.085 0.000 0.753 8 L CB -1.413 40.546 42.059 -0.166 0.000 0.890 8 L HN 0.428 nan 8.230 nan 0.000 0.432 9 K N -0.731 119.641 120.400 -0.047 0.000 2.009 9 K HA -0.237 4.082 4.320 -0.003 0.000 0.210 9 K C 2.193 178.793 176.600 -0.001 0.000 1.049 9 K CA 1.460 57.744 56.287 -0.004 0.000 0.929 9 K CB -0.134 32.362 32.500 -0.006 0.000 0.714 9 K HN 0.213 nan 8.250 nan 0.000 0.440 10 Q N 0.956 120.749 119.800 -0.012 0.000 2.045 10 Q HA -0.216 4.122 4.340 -0.003 0.000 0.206 10 Q C 2.065 178.061 176.000 -0.006 0.000 0.991 10 Q CA 2.164 57.963 55.803 -0.007 0.000 0.851 10 Q CB -0.254 28.477 28.738 -0.012 0.000 0.911 10 Q HN 0.484 nan 8.270 nan 0.000 0.418 11 I N 0.026 120.584 120.570 -0.019 0.000 2.252 11 I HA -0.273 3.896 4.170 -0.003 0.000 0.245 11 I C 2.831 178.936 176.117 -0.020 0.000 1.102 11 I CA 1.225 62.511 61.300 -0.024 0.000 1.385 11 I CB -0.442 37.531 38.000 -0.045 0.000 1.064 11 I HN 0.211 nan 8.210 nan 0.000 0.414 12 R N 1.153 121.638 120.500 -0.024 0.000 2.080 12 R HA -0.229 4.109 4.340 -0.003 0.000 0.236 12 R C 2.314 178.646 176.300 0.052 0.000 1.137 12 R CA 1.874 57.974 56.100 -0.001 0.000 0.943 12 R CB -0.186 30.126 30.300 0.020 0.000 0.846 12 R HN 0.427 nan 8.270 nan 0.000 0.431 13 Q N -0.359 119.460 119.800 0.031 0.000 2.167 13 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 13 Q C 2.016 178.029 176.000 0.021 0.000 0.970 13 Q CA 0.982 56.798 55.803 0.022 0.000 0.855 13 Q CB -0.008 28.742 28.738 0.020 0.000 0.911 13 Q HN 0.365 nan 8.270 nan 0.000 0.438 14 E N 0.627 120.842 120.200 0.025 0.000 2.106 14 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 14 E C 1.545 178.173 176.600 0.046 0.000 0.984 14 E CA 0.685 57.100 56.400 0.025 0.000 0.806 14 E CB 0.197 29.908 29.700 0.019 0.000 0.750 14 E HN 0.199 nan 8.360 nan 0.000 0.458 15 L N 1.573 122.849 121.223 0.088 0.000 2.610 15 L HA 0.027 4.365 4.340 -0.003 0.000 0.232 15 L C 0.425 177.400 176.870 0.176 0.000 1.149 15 L CA 0.652 55.601 54.840 0.180 0.000 0.872 15 L CB -0.678 41.544 42.059 0.272 0.000 0.992 15 L HN 0.118 nan 8.230 nan 0.000 0.447 16 N N -2.130 116.609 118.700 0.065 0.000 2.800 16 N HA -0.271 4.467 4.740 -0.003 0.000 0.250 16 N C -0.311 175.080 175.510 -0.198 0.000 1.078 16 N CA 0.627 53.628 53.050 -0.082 0.000 0.804 16 N CB -1.434 36.984 38.487 -0.116 0.000 1.135 16 N HN 0.258 nan 8.380 nan 0.000 0.565 17 Y N 0.705 120.891 120.300 -0.190 0.000 2.301 17 Y HA 0.263 4.811 4.550 -0.003 0.000 0.328 17 Y C 1.554 177.296 175.900 -0.263 0.000 1.242 17 Y CA 0.183 58.169 58.100 -0.190 0.000 1.323 17 Y CB 0.569 38.981 38.460 -0.080 0.000 1.266 17 Y HN 0.035 nan 8.280 nan 0.000 0.527 18 H N 1.680 120.813 119.070 0.105 0.000 2.479 18 H HA 0.154 4.708 4.556 -0.003 0.000 0.335 18 H C 0.616 175.950 175.328 0.011 0.000 1.142 18 H CA -0.358 55.718 56.048 0.046 0.000 1.234 18 H CB 1.578 31.344 29.762 0.007 0.000 1.503 18 H HN 0.790 nan 8.280 nan 0.000 0.510 19 Q N 1.110 120.997 119.800 0.146 0.000 2.156 19 Q HA -0.207 4.131 4.340 -0.003 0.000 0.211 19 Q C 1.862 177.785 176.000 -0.128 0.000 0.995 19 Q CA 1.768 57.573 55.803 0.002 0.000 0.877 19 Q CB -0.084 28.734 28.738 0.133 0.000 0.920 19 Q HN 0.498 nan 8.270 nan 0.000 0.416 20 I N 1.654 122.167 120.570 -0.094 0.000 2.248 20 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 20 I C 1.373 177.196 176.117 -0.489 0.000 1.107 20 I CA 1.650 62.611 61.300 -0.565 0.000 1.373 20 I CB -0.261 37.611 38.000 -0.213 0.000 1.055 20 I HN 0.146 nan 8.210 nan 0.000 0.418 21 D N -0.192 120.108 120.400 -0.166 0.000 2.310 21 D HA -0.111 4.527 4.640 -0.003 0.000 0.212 21 D C 1.936 178.201 176.300 -0.057 0.000 0.965 21 D CA 0.821 54.800 54.000 -0.034 0.000 0.879 21 D CB 0.283 41.197 40.800 0.191 0.000 0.921 21 D HN 0.316 nan 8.370 nan 0.000 0.510 22 L N -0.307 120.807 121.223 -0.182 0.000 2.379 22 L HA -0.039 4.300 4.340 -0.003 0.000 0.190 22 L C 2.435 179.351 176.870 0.077 0.000 1.111 22 L CA 0.849 55.658 54.840 -0.050 0.000 0.820 22 L CB -1.665 40.272 42.059 -0.204 0.000 1.046 22 L HN 0.110 nan 8.230 nan 0.000 0.485 23 Y N 0.707 120.903 120.300 -0.173 0.000 2.439 23 Y HA 0.033 4.581 4.550 -0.003 0.000 0.292 23 Y C 1.639 177.589 175.900 0.083 0.000 1.130 23 Y CA -0.038 58.112 58.100 0.083 0.000 1.254 23 Y CB -1.318 37.112 38.460 -0.050 0.000 1.000 23 Y HN 0.184 nan 8.280 nan 0.000 0.554 24 S N 0.855 116.210 115.700 -0.576 0.000 2.571 24 S HA 0.377 4.846 4.470 -0.003 0.000 0.297 24 S C 1.242 175.803 174.600 -0.064 0.000 1.234 24 S CA 0.134 58.153 58.200 -0.302 0.000 1.120 24 S CB -0.066 62.914 63.200 -0.367 0.000 0.923 24 S HN 1.322 nan 8.310 nan 0.000 0.504 25 G N 3.271 112.083 108.800 0.020 0.000 2.279 25 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.223 25 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.223 25 G C 0.523 175.453 174.900 0.049 0.000 1.015 25 G CA 0.256 45.372 45.100 0.027 0.000 0.621 25 G HN 0.617 nan 8.290 nan 0.000 0.506 26 I N 0.734 121.359 120.570 0.092 0.000 2.681 26 I HA 0.423 4.591 4.170 -0.003 0.000 0.247 26 I C 1.598 177.804 176.117 0.148 0.000 1.091 26 I CA 2.061 63.414 61.300 0.089 0.000 1.442 26 I CB -0.908 37.142 38.000 0.084 0.000 1.219 26 I HN 0.594 nan 8.210 nan 0.000 0.451 27 M N -0.740 119.023 119.600 0.270 0.000 3.079 27 M HA 0.489 4.967 4.480 -0.003 0.000 0.277 27 M C -0.402 176.079 176.300 0.302 0.000 1.317 27 M CA -0.857 54.601 55.300 0.262 0.000 0.793 27 M CB 2.007 34.784 32.600 0.294 0.000 1.690 27 M HN -0.042 nan 8.290 nan 0.000 0.451 28 S N -0.140 115.665 115.700 0.175 0.000 2.565 28 S HA 0.272 4.740 4.470 -0.003 0.000 0.274 28 S C 0.549 175.050 174.600 -0.164 0.000 1.309 28 S CA -0.549 57.691 58.200 0.068 0.000 1.043 28 S CB 1.527 64.746 63.200 0.032 0.000 0.939 28 S HN 0.920 nan 8.310 nan 0.000 0.504 29 K N 1.864 121.926 120.400 -0.564 0.000 2.160 29 K HA -0.195 4.124 4.320 -0.003 0.000 0.206 29 K C 2.088 178.457 176.600 -0.385 0.000 1.047 29 K CA 1.864 57.498 56.287 -1.089 0.000 0.930 29 K CB -0.477 31.482 32.500 -0.902 0.000 0.720 29 K HN 0.823 nan 8.250 nan 0.000 0.450 30 S N -0.305 115.283 115.700 -0.187 0.000 2.357 30 S HA -0.102 4.366 4.470 -0.003 0.000 0.221 30 S C 2.012 176.588 174.600 -0.040 0.000 1.031 30 S CA 1.009 59.159 58.200 -0.084 0.000 0.982 30 S CB -0.459 62.711 63.200 -0.049 0.000 0.853 30 S HN 0.171 nan 8.310 nan 0.000 0.458 31 V N 0.672 120.577 119.914 -0.015 0.000 2.515 31 V HA -0.071 4.047 4.120 -0.003 0.000 0.250 31 V C 2.124 178.240 176.094 0.036 0.000 1.058 31 V CA 1.841 64.153 62.300 0.020 0.000 1.064 31 V CB -0.826 31.027 31.823 0.050 0.000 0.675 31 V HN 0.656 nan 8.190 nan 0.000 0.461 32 Y N 0.796 121.059 120.300 -0.061 0.000 2.181 32 Y HA -0.180 4.369 4.550 -0.003 0.000 0.288 32 Y C 2.132 177.989 175.900 -0.073 0.000 1.146 32 Y CA 2.233 60.312 58.100 -0.035 0.000 1.164 32 Y CB -0.204 38.227 38.460 -0.049 0.000 0.982 32 Y HN 0.294 nan 8.280 nan 0.000 0.515 33 I N 0.227 120.843 120.570 0.076 0.000 2.454 33 I HA -0.305 3.864 4.170 -0.003 0.000 0.254 33 I C 2.018 178.091 176.117 -0.073 0.000 1.156 33 I CA 1.477 62.787 61.300 0.017 0.000 1.433 33 I CB -0.375 37.637 38.000 0.020 0.000 1.082 33 I HN 0.231 nan 8.210 nan 0.000 0.432 34 K N 0.217 120.574 120.400 -0.071 0.000 2.155 34 K HA -0.046 4.272 4.320 -0.003 0.000 0.203 34 K C 2.063 178.602 176.600 -0.103 0.000 1.052 34 K CA 0.835 57.083 56.287 -0.065 0.000 0.948 34 K CB -0.029 32.450 32.500 -0.036 0.000 0.728 34 K HN 0.117 nan 8.250 nan 0.000 0.448 35 V N 1.572 121.382 119.914 -0.173 0.000 2.255 35 V HA -0.203 3.916 4.120 -0.003 0.000 0.243 35 V C 2.064 177.998 176.094 -0.267 0.000 1.038 35 V CA 1.673 63.846 62.300 -0.212 0.000 1.008 35 V CB -0.296 31.353 31.823 -0.290 0.000 0.645 35 V HN 0.339 nan 8.190 nan 0.000 0.449 36 E N -0.173 119.764 120.200 -0.439 0.000 2.501 36 E HA -0.150 4.198 4.350 -0.003 0.000 0.203 36 E C 1.701 178.208 176.600 -0.155 0.000 1.072 36 E CA 0.824 57.026 56.400 -0.331 0.000 0.885 36 E CB -0.064 29.428 29.700 -0.347 0.000 0.813 36 E HN 0.596 nan 8.360 nan 0.000 0.556 37 A N 0.315 123.060 122.820 -0.124 0.000 2.390 37 A HA 0.065 4.383 4.320 -0.003 0.000 0.232 37 A C 0.107 177.657 177.584 -0.056 0.000 1.233 37 A CA 0.181 52.176 52.037 -0.069 0.000 0.907 37 A CB 0.518 19.487 19.000 -0.053 0.000 0.967 37 A HN 0.278 nan 8.150 nan 0.000 0.512 38 D N -0.077 120.284 120.400 -0.066 0.000 2.746 38 D HA -0.148 4.490 4.640 -0.003 0.000 0.236 38 D C 1.011 177.289 176.300 -0.035 0.000 1.129 38 D CA 1.258 55.232 54.000 -0.044 0.000 0.691 38 D CB -1.437 39.345 40.800 -0.030 0.000 1.077 38 D HN 0.690 nan 8.370 nan 0.000 0.432 39 S N -1.675 114.002 115.700 -0.039 0.000 2.613 39 S HA 0.105 4.574 4.470 -0.003 0.000 0.235 39 S C 0.843 175.428 174.600 -0.025 0.000 1.073 39 S CA -0.313 57.869 58.200 -0.030 0.000 0.899 39 S CB 1.477 64.660 63.200 -0.029 0.000 0.818 39 S HN 0.227 nan 8.310 nan 0.000 0.484 40 R N 2.034 122.516 120.500 -0.029 0.000 2.514 40 R HA 0.565 4.903 4.340 -0.003 0.000 0.301 40 R C -3.100 173.195 176.300 -0.009 0.000 0.962 40 R CA -2.146 53.944 56.100 -0.017 0.000 0.882 40 R CB 1.121 31.412 30.300 -0.015 0.000 1.143 40 R HN 0.160 nan 8.270 nan 0.000 0.452 41 P HA 0.085 nan 4.420 nan 0.000 0.269 41 P C -0.818 176.501 177.300 0.031 0.000 1.215 41 P CA -0.051 63.059 63.100 0.016 0.000 0.780 41 P CB 0.605 32.315 31.700 0.016 0.000 0.898 42 I N 0.563 121.160 120.570 0.046 0.000 2.498 42 I HA 0.346 4.515 4.170 -0.003 0.000 0.290 42 I C -0.128 176.028 176.117 0.065 0.000 1.032 42 I CA -0.698 60.645 61.300 0.072 0.000 1.073 42 I CB 1.570 39.632 38.000 0.103 0.000 1.251 42 I HN 0.388 nan 8.210 nan 0.000 0.426 43 S N 5.584 121.316 115.700 0.053 0.000 2.601 43 S HA 0.143 4.612 4.470 -0.003 0.000 0.271 43 S C 1.322 175.956 174.600 0.056 0.000 1.305 43 S CA -0.160 58.064 58.200 0.040 0.000 1.022 43 S CB 1.732 64.941 63.200 0.016 0.000 0.940 43 S HN 0.834 nan 8.310 nan 0.000 0.525 44 V N -0.212 119.743 119.914 0.069 0.000 2.469 44 V HA -0.111 4.007 4.120 -0.003 0.000 0.251 44 V C 2.266 178.397 176.094 0.062 0.000 1.064 44 V CA 2.424 64.801 62.300 0.129 0.000 1.066 44 V CB -1.290 30.602 31.823 0.114 0.000 0.667 44 V HN 0.964 nan 8.190 nan 0.000 0.461 45 E N 1.101 121.292 120.200 -0.015 0.000 2.051 45 E HA -0.199 4.149 4.350 -0.003 0.000 0.192 45 E C 2.118 178.649 176.600 -0.114 0.000 0.991 45 E CA 2.195 58.553 56.400 -0.070 0.000 0.799 45 E CB -0.451 29.210 29.700 -0.066 0.000 0.748 45 E HN 0.820 nan 8.360 nan 0.000 0.449 46 E N -0.269 119.855 120.200 -0.127 0.000 2.031 46 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 46 E C 2.119 178.481 176.600 -0.398 0.000 0.994 46 E CA 1.192 57.398 56.400 -0.323 0.000 0.800 46 E CB -0.308 29.287 29.700 -0.176 0.000 0.752 46 E HN 0.184 nan 8.360 nan 0.000 0.447 47 L N 1.094 122.305 121.223 -0.021 0.000 2.079 47 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 47 L C 2.406 179.413 176.870 0.227 0.000 1.081 47 L CA 1.838 56.789 54.840 0.184 0.000 0.752 47 L CB -0.664 41.507 42.059 0.185 0.000 0.896 47 L HN 0.010 nan 8.230 nan 0.000 0.433 48 S N -0.942 114.870 115.700 0.186 0.000 2.370 48 S HA -0.241 4.227 4.470 -0.003 0.000 0.226 48 S C 2.058 176.662 174.600 0.006 0.000 1.033 48 S CA 1.727 59.969 58.200 0.071 0.000 1.011 48 S CB -0.182 62.913 63.200 -0.174 0.000 0.852 48 S HN 0.585 nan 8.310 nan 0.000 0.457 49 K N -0.449 119.884 120.400 -0.111 0.000 2.103 49 K HA 0.028 4.346 4.320 -0.003 0.000 0.204 49 K C 1.748 178.338 176.600 -0.016 0.000 1.052 49 K CA 1.258 57.468 56.287 -0.127 0.000 0.945 49 K CB -0.305 32.045 32.500 -0.249 0.000 0.722 49 K HN 0.354 nan 8.250 nan 0.000 0.443 50 F N 1.233 121.225 119.950 0.069 0.000 2.171 50 F HA -0.153 4.372 4.527 -0.003 0.000 0.300 50 F C 2.761 178.570 175.800 0.016 0.000 1.090 50 F CA 0.891 58.925 58.000 0.057 0.000 1.293 50 F CB -1.078 37.974 39.000 0.088 0.000 1.013 50 F HN -0.001 nan 8.300 nan 0.000 0.486 51 S N -0.333 115.501 115.700 0.223 0.000 2.368 51 S HA -0.257 4.211 4.470 -0.003 0.000 0.225 51 S C 2.156 176.807 174.600 0.085 0.000 1.030 51 S CA 1.689 59.975 58.200 0.144 0.000 0.999 51 S CB -0.377 62.959 63.200 0.227 0.000 0.844 51 S HN 0.524 nan 8.310 nan 0.000 0.459 52 E N 0.085 120.329 120.200 0.074 0.000 2.106 52 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 52 E C 2.391 179.007 176.600 0.028 0.000 0.984 52 E CA 0.777 57.202 56.400 0.041 0.000 0.806 52 E CB -0.018 29.695 29.700 0.023 0.000 0.750 52 E HN 0.495 nan 8.360 nan 0.000 0.458 53 R N -0.042 120.481 120.500 0.038 0.000 2.073 53 R HA -0.050 4.289 4.340 -0.003 0.000 0.229 53 R C 2.532 178.732 176.300 -0.167 0.000 1.120 53 R CA 1.009 57.111 56.100 0.002 0.000 0.967 53 R CB -0.211 30.127 30.300 0.063 0.000 0.862 53 R HN 0.245 nan 8.270 nan 0.000 0.436 54 L N -0.582 120.525 121.223 -0.195 0.000 2.141 54 L HA -0.020 4.318 4.340 -0.003 0.000 0.209 54 L C 1.421 178.163 176.870 -0.214 0.000 1.094 54 L CA 1.164 55.787 54.840 -0.362 0.000 0.763 54 L CB -0.315 41.627 42.059 -0.194 0.000 0.908 54 L HN 0.565 nan 8.230 nan 0.000 0.437 55 G N -0.324 108.433 108.800 -0.072 0.000 2.141 55 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.242 55 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.242 55 G C 0.025 174.929 174.900 0.008 0.000 0.982 55 G CA 0.062 45.158 45.100 -0.006 0.000 0.662 55 G HN 0.130 nan 8.290 nan 0.000 0.527 56 V N 1.135 121.049 119.914 0.000 0.000 2.581 56 V HA 0.464 4.583 4.120 -0.003 0.000 0.303 56 V C 0.852 176.975 176.094 0.048 0.000 1.041 56 V CA -1.189 61.121 62.300 0.016 0.000 0.907 56 V CB 1.801 33.619 31.823 -0.008 0.000 0.994 56 V HN 0.434 nan 8.190 nan 0.000 0.442 57 N N 2.167 120.908 118.700 0.069 0.000 2.356 57 N HA -0.098 4.640 4.740 -0.003 0.000 0.252 57 N C 0.841 176.426 175.510 0.126 0.000 1.241 57 N CA 0.389 53.515 53.050 0.125 0.000 0.861 57 N CB 0.421 38.993 38.487 0.141 0.000 1.075 57 N HN 0.690 nan 8.380 nan 0.000 0.461 58 F N 5.081 125.028 119.950 -0.005 0.000 2.046 58 F HA -0.196 4.329 4.527 -0.003 0.000 0.297 58 F C 1.449 177.143 175.800 -0.177 0.000 1.123 58 F CA 1.638 59.552 58.000 -0.144 0.000 1.199 58 F CB -0.391 38.425 39.000 -0.307 0.000 0.972 58 F HN 0.564 nan 8.300 nan 0.000 0.474 59 F N 0.774 120.803 119.950 0.132 0.000 2.269 59 F HA -0.141 4.385 4.527 -0.003 0.000 0.301 59 F C 2.547 178.294 175.800 -0.089 0.000 1.082 59 F CA 1.645 59.643 58.000 -0.002 0.000 1.360 59 F CB -0.893 38.171 39.000 0.107 0.000 1.041 59 F HN 0.157 nan 8.300 nan 0.000 0.512 60 E N 0.909 121.176 120.200 0.112 0.000 2.072 60 E HA -0.181 4.168 4.350 -0.003 0.000 0.191 60 E C 2.265 178.832 176.600 -0.054 0.000 0.985 60 E CA 1.220 57.639 56.400 0.033 0.000 0.801 60 E CB -0.182 29.542 29.700 0.040 0.000 0.750 60 E HN 0.410 nan 8.360 nan 0.000 0.452 61 I N 1.062 121.563 120.570 -0.115 0.000 2.127 61 I HA -0.330 3.838 4.170 -0.003 0.000 0.241 61 I C 2.512 178.497 176.117 -0.219 0.000 1.075 61 I CA 1.045 62.245 61.300 -0.165 0.000 1.334 61 I CB -0.359 37.516 38.000 -0.209 0.000 1.040 61 I HN 0.227 nan 8.210 nan 0.000 0.405 62 L N 0.377 121.398 121.223 -0.337 0.000 1.990 62 L HA -0.275 4.063 4.340 -0.003 0.000 0.213 62 L C 2.296 179.023 176.870 -0.237 0.000 1.072 62 L CA 1.868 56.505 54.840 -0.337 0.000 0.755 62 L CB -0.901 40.929 42.059 -0.383 0.000 0.889 62 L HN 0.309 nan 8.230 nan 0.000 0.432 63 N N 0.022 118.638 118.700 -0.140 0.000 2.043 63 N HA -0.185 4.553 4.740 -0.003 0.000 0.193 63 N C 1.853 177.307 175.510 -0.093 0.000 1.037 63 N CA 1.349 54.340 53.050 -0.097 0.000 0.851 63 N CB -0.180 38.288 38.487 -0.033 0.000 1.027 63 N HN 0.173 nan 8.380 nan 0.000 0.422 64 R N 0.052 120.505 120.500 -0.078 0.000 2.159 64 R HA 0.007 4.345 4.340 -0.003 0.000 0.237 64 R C 1.838 178.103 176.300 -0.058 0.000 1.131 64 R CA 1.100 57.166 56.100 -0.056 0.000 0.982 64 R CB -0.238 30.033 30.300 -0.048 0.000 0.868 64 R HN 0.222 nan 8.270 nan 0.000 0.453 65 A N -0.313 122.449 122.820 -0.097 0.000 2.168 65 A HA 0.111 4.429 4.320 -0.003 0.000 0.215 65 A C 1.520 179.084 177.584 -0.034 0.000 1.152 65 A CA 1.229 53.222 52.037 -0.073 0.000 0.716 65 A CB -0.030 18.897 19.000 -0.122 0.000 0.794 65 A HN 0.482 nan 8.150 nan 0.000 0.465 66 G N -2.310 106.440 108.800 -0.083 0.000 2.205 66 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.180 66 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.180 66 G C 0.616 175.442 174.900 -0.123 0.000 1.004 66 G CA 0.172 45.267 45.100 -0.008 0.000 0.670 66 G HN 0.297 nan 8.290 nan 0.000 0.496 67 M N 1.859 121.230 119.600 -0.383 0.000 2.581 67 M HA 0.167 4.646 4.480 -0.003 0.000 0.224 67 M C 1.600 177.807 176.300 -0.155 0.000 1.171 67 M CA 0.498 55.554 55.300 -0.407 0.000 0.993 67 M CB -0.112 32.117 32.600 -0.619 0.000 1.685 67 M HN 0.382 nan 8.290 nan 0.000 0.479 68 N N 0.219 118.864 118.700 -0.093 0.000 2.322 68 N HA 0.000 4.739 4.740 -0.003 0.000 0.216 68 N C -0.403 175.100 175.510 -0.011 0.000 1.144 68 N CA 0.266 53.292 53.050 -0.039 0.000 0.830 68 N CB 0.348 38.816 38.487 -0.031 0.000 1.034 68 N HN 0.054 nan 8.380 nan 0.000 0.484 69 T N -0.162 114.392 114.554 -0.001 0.000 3.483 69 T HA 0.132 4.480 4.350 -0.003 0.000 0.329 69 T C -0.905 173.818 174.700 0.040 0.000 1.014 69 T CA -0.674 61.439 62.100 0.022 0.000 1.056 69 T CB 0.678 69.565 68.868 0.032 0.000 1.090 69 T HN -0.114 nan 8.240 nan 0.000 0.460 70 K N 3.188 123.611 120.400 0.037 0.000 3.000 70 K HA 0.193 4.512 4.320 -0.003 0.000 0.265 70 K C 0.820 177.449 176.600 0.049 0.000 1.260 70 K CA 0.010 56.325 56.287 0.046 0.000 1.209 70 K CB -0.101 32.423 32.500 0.040 0.000 1.484 70 K HN 0.516 nan 8.250 nan 0.000 0.283 71 S N -0.334 115.403 115.700 0.062 0.000 3.009 71 S HA 0.000 4.468 4.470 -0.003 0.000 0.254 71 S C 1.194 175.841 174.600 0.078 0.000 1.004 71 S CA 0.014 58.249 58.200 0.059 0.000 1.119 71 S CB 0.080 63.310 63.200 0.050 0.000 1.075 71 S HN 0.180 nan 8.310 nan 0.000 0.618 72 V N 0.860 120.841 119.914 0.113 0.000 2.591 72 V HA 0.243 4.361 4.120 -0.003 0.000 0.249 72 V C 0.397 176.547 176.094 0.093 0.000 1.053 72 V CA 1.192 63.588 62.300 0.161 0.000 1.068 72 V CB -1.144 30.879 31.823 0.333 0.000 0.689 72 V HN 0.680 nan 8.190 nan 0.000 0.462 73 N N -1.128 117.618 118.700 0.076 0.000 2.577 73 N HA 0.360 5.098 4.740 -0.003 0.000 0.285 73 N C 0.550 176.079 175.510 0.032 0.000 1.309 73 N CA -0.253 52.824 53.050 0.046 0.000 0.798 73 N CB 1.204 39.721 38.487 0.049 0.000 1.463 73 N HN 0.056 nan 8.380 nan 0.000 0.518 74 E N 0.053 120.271 120.200 0.030 0.000 2.037 74 E HA -0.312 4.037 4.350 -0.003 0.000 0.214 74 E C 1.373 177.966 176.600 -0.012 0.000 1.041 74 E CA 3.481 59.902 56.400 0.035 0.000 0.872 74 E CB -1.127 28.621 29.700 0.080 0.000 0.785 74 E HN 0.803 nan 8.360 nan 0.000 0.476 75 T N -2.213 112.276 114.554 -0.108 0.000 2.714 75 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 75 T C 1.998 176.658 174.700 -0.068 0.000 1.036 75 T CA 1.826 63.803 62.100 -0.205 0.000 1.148 75 T CB -1.482 67.228 68.868 -0.264 0.000 0.856 75 T HN 0.340 nan 8.240 nan 0.000 0.462 76 G N 2.074 110.864 108.800 -0.016 0.000 2.459 76 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 76 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 76 G C 1.651 176.567 174.900 0.027 0.000 1.183 76 G CA 0.921 46.031 45.100 0.016 0.000 0.776 76 G HN 0.589 nan 8.290 nan 0.000 0.552 77 K N 0.348 120.768 120.400 0.033 0.000 2.063 77 K HA -0.095 4.224 4.320 -0.003 0.000 0.208 77 K C 2.395 179.032 176.600 0.060 0.000 1.048 77 K CA 1.304 57.618 56.287 0.046 0.000 0.928 77 K CB -0.147 32.383 32.500 0.050 0.000 0.713 77 K HN 0.223 nan 8.250 nan 0.000 0.442 78 E N 1.236 121.476 120.200 0.066 0.000 2.118 78 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 78 E C 1.829 178.495 176.600 0.110 0.000 0.992 78 E CA 1.280 57.749 56.400 0.115 0.000 0.804 78 E CB -0.033 29.738 29.700 0.119 0.000 0.741 78 E HN 0.354 nan 8.360 nan 0.000 0.458 79 K N 0.331 120.770 120.400 0.065 0.000 2.155 79 K HA 0.009 4.327 4.320 -0.003 0.000 0.203 79 K C 2.338 178.963 176.600 0.042 0.000 1.052 79 K CA 0.488 56.809 56.287 0.056 0.000 0.948 79 K CB -0.048 32.478 32.500 0.043 0.000 0.728 79 K HN 0.076 nan 8.250 nan 0.000 0.448 80 L N 0.753 122.001 121.223 0.041 0.000 2.217 80 L HA -0.132 4.206 4.340 -0.003 0.000 0.211 80 L C 2.240 179.130 176.870 0.034 0.000 1.107 80 L CA 0.272 55.132 54.840 0.032 0.000 0.783 80 L CB -0.264 41.814 42.059 0.033 0.000 0.919 80 L HN 0.147 nan 8.230 nan 0.000 0.442 81 L N -0.212 121.039 121.223 0.047 0.000 2.201 81 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 81 L C 2.330 179.203 176.870 0.005 0.000 1.105 81 L CA 1.528 56.397 54.840 0.049 0.000 0.775 81 L CB -0.417 41.698 42.059 0.094 0.000 0.913 81 L HN 0.067 nan 8.230 nan 0.000 0.440 82 I N -0.438 120.115 120.570 -0.028 0.000 2.151 82 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 82 I C 2.442 178.582 176.117 0.038 0.000 1.080 82 I CA 1.616 62.857 61.300 -0.097 0.000 1.339 82 I CB -1.505 36.466 38.000 -0.049 0.000 1.039 82 I HN 0.303 nan 8.210 nan 0.000 0.409 83 S N 0.425 116.155 115.700 0.049 0.000 2.368 83 S HA -0.230 4.238 4.470 -0.003 0.000 0.225 83 S C 1.990 176.645 174.600 0.090 0.000 1.030 83 S CA 1.438 59.676 58.200 0.064 0.000 0.999 83 S CB -0.272 62.934 63.200 0.010 0.000 0.844 83 S HN 0.420 nan 8.310 nan 0.000 0.459 84 K N 1.005 121.439 120.400 0.055 0.000 2.002 84 K HA -0.066 4.252 4.320 -0.003 0.000 0.209 84 K C 1.783 178.417 176.600 0.058 0.000 1.048 84 K CA 1.330 57.648 56.287 0.051 0.000 0.930 84 K CB -0.216 32.307 32.500 0.040 0.000 0.714 84 K HN 0.197 nan 8.250 nan 0.000 0.438 85 I N 0.790 121.381 120.570 0.035 0.000 2.700 85 I HA -0.204 3.965 4.170 -0.003 0.000 0.261 85 I C 1.934 178.057 176.117 0.011 0.000 1.219 85 I CA 1.198 62.505 61.300 0.013 0.000 1.463 85 I CB -0.989 36.980 38.000 -0.050 0.000 1.092 85 I HN 0.182 nan 8.210 nan 0.000 0.452 86 F N 1.618 121.554 119.950 -0.023 0.000 2.512 86 F HA -0.127 4.398 4.527 -0.003 0.000 0.296 86 F C 2.340 178.185 175.800 0.073 0.000 1.110 86 F CA 1.269 59.285 58.000 0.025 0.000 1.446 86 F CB 0.255 39.219 39.000 -0.060 0.000 1.092 86 F HN 0.113 nan 8.300 nan 0.000 0.554 87 T N -4.123 110.566 114.554 0.225 0.000 3.023 87 T HA 0.189 4.537 4.350 -0.003 0.000 0.253 87 T C 0.396 175.120 174.700 0.039 0.000 1.038 87 T CA -0.159 62.031 62.100 0.150 0.000 0.962 87 T CB -0.069 68.858 68.868 0.098 0.000 1.018 87 T HN -0.036 nan 8.240 nan 0.000 0.521 88 N N 2.345 121.041 118.700 -0.008 0.000 2.723 88 N HA 0.227 4.965 4.740 -0.003 0.000 0.290 88 N C -2.412 173.030 175.510 -0.114 0.000 1.882 88 N CA -1.133 51.885 53.050 -0.054 0.000 0.851 88 N CB 1.702 40.185 38.487 -0.007 0.000 1.234 88 N HN 0.246 nan 8.380 nan 0.000 0.491 89 P HA -0.085 nan 4.420 nan 0.000 0.234 89 P C 0.345 177.542 177.300 -0.171 0.000 1.162 89 P CA 0.876 63.737 63.100 -0.398 0.000 0.759 89 P CB 0.554 31.586 31.700 -1.113 0.000 0.813 90 D N -0.221 120.119 120.400 -0.099 0.000 2.249 90 D HA 0.032 4.670 4.640 -0.003 0.000 0.205 90 D C 1.807 178.134 176.300 0.044 0.000 0.962 90 D CA 0.660 54.645 54.000 -0.026 0.000 0.860 90 D CB -0.099 40.684 40.800 -0.029 0.000 0.955 90 D HN 0.293 nan 8.370 nan 0.000 0.505 91 L N 0.208 121.463 121.223 0.054 0.000 2.627 91 L HA 0.062 4.400 4.340 -0.003 0.000 0.233 91 L C 1.863 178.821 176.870 0.148 0.000 1.144 91 L CA -0.273 54.618 54.840 0.084 0.000 0.892 91 L CB -0.279 41.819 42.059 0.066 0.000 1.039 91 L HN -0.103 nan 8.230 nan 0.000 0.442 92 F N 1.462 121.427 119.950 0.026 0.000 2.014 92 F HA -0.252 4.273 4.527 -0.003 0.000 0.295 92 F C 2.227 178.127 175.800 0.167 0.000 1.145 92 F CA 1.842 59.895 58.000 0.089 0.000 1.178 92 F CB -0.136 38.850 39.000 -0.024 0.000 0.972 92 F HN 0.141 nan 8.300 nan 0.000 0.476 93 D N 0.771 121.286 120.400 0.191 0.000 2.380 93 D HA -0.282 4.356 4.640 -0.003 0.000 0.198 93 D C 2.194 178.501 176.300 0.012 0.000 1.027 93 D CA 2.350 56.412 54.000 0.103 0.000 0.880 93 D CB -0.597 40.295 40.800 0.153 0.000 1.064 93 D HN 0.336 nan 8.370 nan 0.000 0.465 94 K N 0.359 120.777 120.400 0.029 0.000 2.089 94 K HA -0.194 4.124 4.320 -0.003 0.000 0.210 94 K C 1.992 178.572 176.600 -0.033 0.000 1.048 94 K CA 1.351 57.640 56.287 0.002 0.000 0.926 94 K CB -0.308 32.203 32.500 0.018 0.000 0.714 94 K HN 0.248 nan 8.250 nan 0.000 0.448 95 N N -0.221 118.469 118.700 -0.017 0.000 2.135 95 N HA -0.120 4.618 4.740 -0.003 0.000 0.186 95 N C 1.698 177.058 175.510 -0.249 0.000 1.027 95 N CA 0.583 53.617 53.050 -0.027 0.000 0.849 95 N CB -0.133 38.462 38.487 0.179 0.000 1.002 95 N HN 0.051 nan 8.380 nan 0.000 0.425 96 F N 2.377 121.998 119.950 -0.549 0.000 2.216 96 F HA -0.132 4.394 4.527 -0.003 0.000 0.300 96 F C 2.189 177.737 175.800 -0.421 0.000 1.085 96 F CA 1.197 58.733 58.000 -0.773 0.000 1.326 96 F CB -0.093 38.288 39.000 -1.032 0.000 1.027 96 F HN 0.021 nan 8.300 nan 0.000 0.497 97 Q N 0.080 119.701 119.800 -0.297 0.000 2.226 97 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 97 Q C 2.302 178.124 176.000 -0.296 0.000 0.975 97 Q CA 1.401 57.048 55.803 -0.260 0.000 0.866 97 Q CB -0.602 28.069 28.738 -0.111 0.000 0.915 97 Q HN 0.498 nan 8.270 nan 0.000 0.440 98 R N -0.338 119.990 120.500 -0.287 0.000 2.156 98 R HA 0.031 4.369 4.340 -0.003 0.000 0.207 98 R C 1.717 177.839 176.300 -0.295 0.000 1.040 98 R CA 0.239 56.197 56.100 -0.236 0.000 1.013 98 R CB 0.239 30.452 30.300 -0.146 0.000 0.931 98 R HN 0.079 nan 8.270 nan 0.000 0.465 99 I N 1.188 121.511 120.570 -0.411 0.000 2.339 99 I HA -0.137 4.032 4.170 -0.003 0.000 0.245 99 I C 2.392 178.268 176.117 -0.401 0.000 1.096 99 I CA 0.983 62.067 61.300 -0.359 0.000 1.408 99 I CB -0.514 37.213 38.000 -0.456 0.000 1.092 99 I HN 0.138 nan 8.210 nan 0.000 0.423 100 E N 1.264 121.080 120.200 -0.640 0.000 2.136 100 E HA -0.256 4.092 4.350 -0.003 0.000 0.208 100 E C -0.481 175.850 176.600 -0.447 0.000 1.035 100 E CA 2.331 58.348 56.400 -0.639 0.000 0.838 100 E CB -1.430 27.722 29.700 -0.913 0.000 0.748 100 E HN 0.256 nan 8.360 nan 0.000 0.459 101 P HA -0.086 nan 4.420 nan 0.000 0.220 101 P C 0.498 177.638 177.300 -0.267 0.000 1.148 101 P CA 1.624 64.560 63.100 -0.274 0.000 0.803 101 P CB -0.034 31.527 31.700 -0.232 0.000 0.782 102 K N -0.383 119.824 120.400 -0.321 0.000 2.397 102 K HA 0.144 4.462 4.320 -0.003 0.000 0.202 102 K C 1.684 178.151 176.600 -0.221 0.000 1.022 102 K CA -0.180 55.887 56.287 -0.367 0.000 1.141 102 K CB 0.047 32.114 32.500 -0.721 0.000 0.857 102 K HN 0.169 nan 8.250 nan 0.000 0.514 103 R N 0.777 121.178 120.500 -0.166 0.000 2.200 103 R HA -0.091 4.247 4.340 -0.003 0.000 0.234 103 R C 1.095 177.538 176.300 0.238 0.000 1.127 103 R CA 1.209 57.318 56.100 0.015 0.000 0.989 103 R CB -0.389 29.650 30.300 -0.434 0.000 0.869 103 R HN 0.178 nan 8.270 nan 0.000 0.459 104 L N 0.850 122.122 121.223 0.082 0.000 2.857 104 L HA 0.223 4.562 4.340 -0.003 0.000 0.249 104 L C 0.906 177.822 176.870 0.076 0.000 1.172 104 L CA -0.150 54.747 54.840 0.095 0.000 0.980 104 L CB 0.671 42.762 42.059 0.053 0.000 1.299 104 L HN 0.094 nan 8.230 nan 0.000 0.535 105 T N -0.193 114.400 114.554 0.064 0.000 2.915 105 T HA -0.040 4.308 4.350 -0.003 0.000 0.269 105 T C 0.807 175.587 174.700 0.133 0.000 1.071 105 T CA 1.208 63.341 62.100 0.055 0.000 1.132 105 T CB -0.061 68.784 68.868 -0.038 0.000 0.878 105 T HN 0.541 nan 8.240 nan 0.000 0.479 106 S N -1.199 114.621 115.700 0.200 0.000 2.614 106 S HA 0.313 4.781 4.470 -0.003 0.000 0.280 106 S C 0.389 175.115 174.600 0.210 0.000 1.111 106 S CA -0.909 57.391 58.200 0.168 0.000 0.847 106 S CB 0.255 63.562 63.200 0.179 0.000 1.079 106 S HN 0.030 nan 8.310 nan 0.000 0.452 107 L N 1.114 122.430 121.223 0.155 0.000 2.129 107 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 107 L C 2.790 179.822 176.870 0.269 0.000 1.087 107 L CA 1.446 56.416 54.840 0.217 0.000 0.757 107 L CB -0.676 41.498 42.059 0.191 0.000 0.896 107 L HN 0.687 nan 8.230 nan 0.000 0.434 108 Q N -0.421 119.486 119.800 0.179 0.000 2.002 108 Q HA -0.226 4.112 4.340 -0.003 0.000 0.204 108 Q C 2.199 178.264 176.000 0.109 0.000 0.988 108 Q CA 2.013 57.875 55.803 0.097 0.000 0.843 108 Q CB -0.693 28.026 28.738 -0.031 0.000 0.908 108 Q HN 0.549 nan 8.270 nan 0.000 0.420 109 Y N -0.698 119.709 120.300 0.178 0.000 2.333 109 Y HA -0.211 4.338 4.550 -0.003 0.000 0.290 109 Y C 2.084 178.135 175.900 0.251 0.000 1.144 109 Y CA 0.788 58.993 58.100 0.175 0.000 1.228 109 Y CB -0.144 38.387 38.460 0.118 0.000 0.985 109 Y HN 0.086 nan 8.280 nan 0.000 0.542 110 F N -0.628 119.508 119.950 0.310 0.000 2.206 110 F HA -0.168 4.358 4.527 -0.003 0.000 0.298 110 F C 2.600 178.611 175.800 0.352 0.000 1.090 110 F CA 1.389 59.590 58.000 0.334 0.000 1.323 110 F CB -0.611 38.542 39.000 0.255 0.000 1.028 110 F HN -0.120 nan 8.300 nan 0.000 0.492 111 S N 0.384 116.259 115.700 0.292 0.000 2.368 111 S HA -0.159 4.310 4.470 -0.003 0.000 0.225 111 S C 2.174 176.852 174.600 0.130 0.000 1.030 111 S CA 1.657 59.966 58.200 0.182 0.000 0.999 111 S CB -0.522 62.800 63.200 0.205 0.000 0.844 111 S HN 0.418 nan 8.310 nan 0.000 0.459 112 I N 0.320 121.003 120.570 0.189 0.000 2.226 112 I HA -0.153 4.015 4.170 -0.003 0.000 0.245 112 I C 2.290 178.613 176.117 0.345 0.000 1.100 112 I CA 1.558 63.008 61.300 0.251 0.000 1.374 112 I CB -0.571 37.589 38.000 0.267 0.000 1.057 112 I HN 0.403 nan 8.210 nan 0.000 0.413 113 Y N 2.119 122.496 120.300 0.128 0.000 2.097 113 Y HA -0.240 4.309 4.550 -0.003 0.000 0.282 113 Y C 2.294 178.225 175.900 0.051 0.000 1.152 113 Y CA 1.597 59.738 58.100 0.068 0.000 1.136 113 Y CB -0.606 37.802 38.460 -0.087 0.000 0.975 113 Y HN -0.001 nan 8.280 nan 0.000 0.498 114 L N -0.163 120.826 121.223 -0.390 0.000 2.187 114 L HA -0.177 4.161 4.340 -0.003 0.000 0.213 114 L C 2.691 179.429 176.870 -0.221 0.000 1.100 114 L CA 1.137 55.713 54.840 -0.441 0.000 0.765 114 L CB -1.355 40.540 42.059 -0.273 0.000 0.904 114 L HN 0.456 nan 8.230 nan 0.000 0.437 115 G N -0.648 108.130 108.800 -0.038 0.000 2.446 115 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.217 115 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.217 115 G C 1.307 176.200 174.900 -0.012 0.000 1.168 115 G CA 0.664 45.774 45.100 0.016 0.000 0.771 115 G HN 0.246 nan 8.290 nan 0.000 0.551 116 Y N 0.582 120.872 120.300 -0.018 0.000 2.181 116 Y HA -0.039 4.510 4.550 -0.003 0.000 0.288 116 Y C 2.874 178.707 175.900 -0.112 0.000 1.146 116 Y CA 0.563 58.699 58.100 0.060 0.000 1.164 116 Y CB -0.128 38.484 38.460 0.253 0.000 0.982 116 Y HN 0.059 nan 8.280 nan 0.000 0.515 117 I N -0.825 119.623 120.570 -0.203 0.000 2.335 117 I HA -0.322 3.846 4.170 -0.003 0.000 0.251 117 I C 2.252 177.999 176.117 -0.618 0.000 1.129 117 I CA 1.400 62.346 61.300 -0.591 0.000 1.402 117 I CB -1.345 36.021 38.000 -1.057 0.000 1.069 117 I HN 0.166 nan 8.210 nan 0.000 0.424 118 S N 1.007 116.474 115.700 -0.387 0.000 2.345 118 S HA -0.087 4.381 4.470 -0.003 0.000 0.220 118 S C 2.082 176.532 174.600 -0.250 0.000 1.031 118 S CA 1.088 59.143 58.200 -0.242 0.000 0.996 118 S CB -0.252 62.934 63.200 -0.023 0.000 0.882 118 S HN 0.355 nan 8.310 nan 0.000 0.445 119 I N 1.990 122.303 120.570 -0.428 0.000 2.194 119 I HA -0.293 3.875 4.170 -0.003 0.000 0.246 119 I C 2.674 178.503 176.117 -0.480 0.000 1.093 119 I CA 1.199 62.000 61.300 -0.832 0.000 1.355 119 I CB -0.622 36.919 38.000 -0.764 0.000 1.046 119 I HN 0.262 nan 8.210 nan 0.000 0.413 120 A N 0.320 122.840 122.820 -0.500 0.000 1.845 120 A HA -0.261 4.057 4.320 -0.003 0.000 0.215 120 A C 2.173 179.631 177.584 -0.210 0.000 1.195 120 A CA 1.866 53.564 52.037 -0.565 0.000 0.616 120 A CB -1.323 17.343 19.000 -0.557 0.000 0.832 120 A HN 0.477 nan 8.150 nan 0.000 0.443 121 H N -2.267 116.649 119.070 -0.257 0.000 2.353 121 H HA -0.207 4.348 4.556 -0.003 0.000 0.298 121 H C 2.257 177.494 175.328 -0.152 0.000 1.103 121 H CA 1.226 57.171 56.048 -0.172 0.000 1.293 121 H CB -0.169 29.509 29.762 -0.141 0.000 1.372 121 H HN 0.688 nan 8.280 nan 0.000 0.501 122 H N 0.721 119.708 119.070 -0.137 0.000 2.265 122 H HA -0.185 4.370 4.556 -0.003 0.000 0.295 122 H C 0.872 175.984 175.328 -0.360 0.000 1.084 122 H CA 1.620 57.505 56.048 -0.271 0.000 1.261 122 H CB -0.322 29.211 29.762 -0.382 0.000 1.360 122 H HN 0.369 nan 8.280 nan 0.000 0.487 123 Y N 1.258 121.576 120.300 0.029 0.000 2.496 123 Y HA 0.118 4.666 4.550 -0.003 0.000 0.313 123 Y C 0.578 176.400 175.900 -0.131 0.000 1.184 123 Y CA 0.090 58.159 58.100 -0.051 0.000 1.275 123 Y CB -0.915 37.462 38.460 -0.138 0.000 1.103 123 Y HN 0.328 nan 8.280 nan 0.000 0.513 124 N N 0.727 119.407 118.700 -0.033 0.000 2.714 124 N HA -0.229 4.509 4.740 -0.003 0.000 0.252 124 N C -0.808 174.664 175.510 -0.064 0.000 1.014 124 N CA 0.063 53.081 53.050 -0.055 0.000 0.735 124 N CB -1.125 37.333 38.487 -0.049 0.000 0.924 124 N HN 0.341 nan 8.380 nan 0.000 0.540 125 I N 0.705 121.201 120.570 -0.124 0.000 2.396 125 I HA 0.129 4.297 4.170 -0.003 0.000 0.292 125 I C 0.803 176.852 176.117 -0.114 0.000 0.999 125 I CA -0.562 60.623 61.300 -0.191 0.000 1.310 125 I CB 0.974 38.675 38.000 -0.498 0.000 1.404 125 I HN -0.006 nan 8.210 nan 0.000 0.496 126 E N 5.749 125.923 120.200 -0.043 0.000 2.299 126 E HA 0.135 4.483 4.350 -0.003 0.000 0.272 126 E C -0.434 176.205 176.600 0.066 0.000 1.043 126 E CA 0.002 56.418 56.400 0.027 0.000 0.895 126 E CB 1.313 31.042 29.700 0.048 0.000 1.011 126 E HN 0.430 nan 8.360 nan 0.000 0.432 127 V N 1.774 121.756 119.914 0.114 0.000 2.384 127 V HA 0.240 4.358 4.120 -0.003 0.000 0.257 127 V C -2.252 174.014 176.094 0.287 0.000 0.969 127 V CA -1.580 60.831 62.300 0.185 0.000 0.910 127 V CB 1.177 33.049 31.823 0.082 0.000 1.150 127 V HN 0.300 nan 8.190 nan 0.000 0.481 128 P HA -0.099 nan 4.420 nan 0.000 0.218 128 P C 1.954 179.399 177.300 0.242 0.000 1.149 128 P CA 2.182 65.411 63.100 0.216 0.000 0.817 128 P CB 0.101 31.895 31.700 0.157 0.000 0.785 129 T N -4.001 110.727 114.554 0.290 0.000 2.962 129 T HA -0.161 4.187 4.350 -0.003 0.000 0.270 129 T C 1.575 176.490 174.700 0.357 0.000 1.088 129 T CA 0.503 62.768 62.100 0.276 0.000 1.127 129 T CB -1.138 67.897 68.868 0.278 0.000 0.883 129 T HN -0.051 nan 8.240 nan 0.000 0.493 130 F N 3.327 123.451 119.950 0.291 0.000 2.009 130 F HA 0.078 4.604 4.527 -0.003 0.000 0.293 130 F C 2.144 178.081 175.800 0.227 0.000 1.156 130 F CA 1.290 59.475 58.000 0.309 0.000 1.168 130 F CB -0.779 38.369 39.000 0.248 0.000 0.981 130 F HN 0.019 nan 8.300 nan 0.000 0.475 131 N N 0.765 119.535 118.700 0.117 0.000 2.322 131 N HA -0.201 4.537 4.740 -0.003 0.000 0.189 131 N C 1.605 177.092 175.510 -0.038 0.000 1.012 131 N CA 1.428 54.454 53.050 -0.041 0.000 0.880 131 N CB -0.311 38.255 38.487 0.131 0.000 0.967 131 N HN 0.499 nan 8.380 nan 0.000 0.439 132 K N -0.446 119.975 120.400 0.034 0.000 2.262 132 K HA 0.031 4.349 4.320 -0.003 0.000 0.200 132 K C 1.638 178.247 176.600 0.014 0.000 1.049 132 K CA 1.121 57.427 56.287 0.032 0.000 0.979 132 K CB 0.368 32.907 32.500 0.065 0.000 0.773 132 K HN 0.280 nan 8.250 nan 0.000 0.474 133 T N -2.344 112.221 114.554 0.019 0.000 3.004 133 T HA 0.178 4.526 4.350 -0.003 0.000 0.266 133 T C 1.590 176.307 174.700 0.028 0.000 0.986 133 T CA -0.408 61.709 62.100 0.027 0.000 0.902 133 T CB -0.025 68.876 68.868 0.056 0.000 1.118 133 T HN 0.043 nan 8.240 nan 0.000 0.522 134 I N 2.263 122.795 120.570 -0.062 0.000 2.163 134 I HA -0.222 3.946 4.170 -0.003 0.000 0.243 134 I C 2.202 178.341 176.117 0.037 0.000 1.085 134 I CA 1.613 62.903 61.300 -0.016 0.000 1.347 134 I CB -0.344 37.419 38.000 -0.394 0.000 1.044 134 I HN 0.218 nan 8.210 nan 0.000 0.408 135 T N -0.074 114.467 114.554 -0.020 0.000 2.737 135 T HA -0.217 4.131 4.350 -0.003 0.000 0.269 135 T C 2.037 176.758 174.700 0.036 0.000 1.040 135 T CA 1.789 63.898 62.100 0.015 0.000 1.142 135 T CB -0.350 68.516 68.868 -0.004 0.000 0.861 135 T HN 0.512 nan 8.240 nan 0.000 0.456 136 S N 1.006 116.722 115.700 0.028 0.000 2.345 136 S HA -0.162 4.307 4.470 -0.003 0.000 0.220 136 S C 1.783 176.411 174.600 0.047 0.000 1.031 136 S CA 1.380 59.597 58.200 0.027 0.000 0.996 136 S CB -0.542 62.662 63.200 0.006 0.000 0.882 136 S HN 0.400 nan 8.310 nan 0.000 0.445 137 D N 1.593 122.031 120.400 0.063 0.000 2.106 137 D HA -0.117 4.521 4.640 -0.003 0.000 0.191 137 D C 2.088 178.381 176.300 -0.011 0.000 0.997 137 D CA 1.427 55.459 54.000 0.052 0.000 0.834 137 D CB -0.597 40.303 40.800 0.167 0.000 0.956 137 D HN 0.405 nan 8.370 nan 0.000 0.448 138 L N 0.409 121.664 121.223 0.053 0.000 2.012 138 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 138 L C 2.528 179.443 176.870 0.077 0.000 1.073 138 L CA 1.136 56.029 54.840 0.088 0.000 0.748 138 L CB -0.415 41.750 42.059 0.177 0.000 0.891 138 L HN -0.024 nan 8.230 nan 0.000 0.431 139 K N -0.264 120.181 120.400 0.074 0.000 2.044 139 K HA -0.281 4.038 4.320 -0.003 0.000 0.210 139 K C 2.209 178.842 176.600 0.055 0.000 1.049 139 K CA 1.765 58.093 56.287 0.069 0.000 0.927 139 K CB -0.305 32.230 32.500 0.059 0.000 0.713 139 K HN 0.278 nan 8.250 nan 0.000 0.443 140 H N -0.247 118.786 119.070 -0.062 0.000 2.353 140 H HA -0.019 4.535 4.556 -0.003 0.000 0.300 140 H C 1.647 176.880 175.328 -0.158 0.000 1.090 140 H CA 2.103 58.093 56.048 -0.097 0.000 1.327 140 H CB -0.057 29.641 29.762 -0.106 0.000 1.383 140 H HN 0.170 nan 8.280 nan 0.000 0.508 141 L N -1.156 119.843 121.223 -0.374 0.000 2.068 141 L HA -0.066 4.272 4.340 -0.003 0.000 0.204 141 L C 0.338 176.846 176.870 -0.603 0.000 1.076 141 L CA 0.586 55.044 54.840 -0.637 0.000 0.753 141 L CB -0.082 41.464 42.059 -0.855 0.000 0.910 141 L HN 0.221 nan 8.230 nan 0.000 0.439 142 Y N -0.296 119.963 120.300 -0.068 0.000 2.854 142 Y HA 0.212 4.761 4.550 -0.003 0.000 0.330 142 Y C 0.135 176.038 175.900 0.006 0.000 1.037 142 Y CA -0.535 57.571 58.100 0.009 0.000 1.263 142 Y CB 0.549 39.043 38.460 0.057 0.000 1.120 142 Y HN -0.040 nan 8.280 nan 0.000 0.532 143 D N -0.162 120.286 120.400 0.081 0.000 2.412 143 D HA 0.082 4.721 4.640 -0.003 0.000 0.298 143 D C 0.770 177.091 176.300 0.036 0.000 1.136 143 D CA 0.483 54.516 54.000 0.055 0.000 0.988 143 D CB 0.813 41.624 40.800 0.018 0.000 1.712 143 D HN 0.067 nan 8.370 nan 0.000 0.503 144 K N 1.387 121.787 120.400 -0.000 0.000 2.681 144 K HA 0.279 4.597 4.320 -0.003 0.000 0.211 144 K C -0.100 176.483 176.600 -0.028 0.000 1.075 144 K CA -0.261 56.018 56.287 -0.013 0.000 1.141 144 K CB 1.091 33.572 32.500 -0.030 0.000 0.896 144 K HN -0.056 nan 8.250 nan 0.000 0.470 145 R N 0.858 121.357 120.500 -0.002 0.000 2.297 145 R HA 0.192 4.531 4.340 -0.003 0.000 0.308 145 R C 1.217 177.419 176.300 -0.163 0.000 1.029 145 R CA -0.008 56.039 56.100 -0.088 0.000 0.929 145 R CB 0.909 31.229 30.300 0.033 0.000 1.046 145 R HN 0.245 nan 8.270 nan 0.000 0.461 146 T N -2.987 111.382 114.554 -0.309 0.000 2.987 146 T HA 0.079 4.427 4.350 -0.003 0.000 0.248 146 T C 0.690 175.116 174.700 -0.455 0.000 0.997 146 T CA 0.070 62.016 62.100 -0.256 0.000 1.013 146 T CB 0.360 69.147 68.868 -0.135 0.000 1.077 146 T HN 0.535 nan 8.240 nan 0.000 0.483 147 T N 0.529 114.664 114.554 -0.699 0.000 2.908 147 T HA 0.756 5.105 4.350 -0.003 0.000 0.290 147 T C -1.295 172.628 174.700 -1.295 0.000 1.034 147 T CA -0.828 60.823 62.100 -0.748 0.000 1.010 147 T CB 1.700 70.288 68.868 -0.466 0.000 1.068 147 T HN 0.153 nan 8.240 nan 0.000 0.481 148 F N 0.641 120.371 119.950 -0.367 0.000 2.520 148 F HA 0.705 5.230 4.527 -0.003 0.000 0.322 148 F C -0.378 175.262 175.800 -0.267 0.000 1.103 148 F CA -1.333 56.457 58.000 -0.350 0.000 0.926 148 F CB 1.354 40.221 39.000 -0.223 0.000 1.154 148 F HN 0.528 nan 8.300 nan 0.000 0.453 149 F N -0.156 120.059 119.950 0.442 0.000 2.452 149 F HA 0.551 5.077 4.527 -0.003 0.000 0.353 149 F C 1.634 177.797 175.800 0.603 0.000 1.089 149 F CA -0.561 57.703 58.000 0.440 0.000 1.080 149 F CB 0.105 39.239 39.000 0.223 0.000 1.399 149 F HN 0.582 nan 8.300 nan 0.000 0.492 150 G N 0.172 109.431 108.800 0.764 0.000 2.476 150 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.218 150 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.218 150 G C 1.491 176.666 174.900 0.460 0.000 1.164 150 G CA 1.127 46.568 45.100 0.568 0.000 0.768 150 G HN 0.530 nan 8.290 nan 0.000 0.560 151 I N 1.138 121.955 120.570 0.411 0.000 2.454 151 I HA -0.087 4.081 4.170 -0.003 0.000 0.254 151 I C 1.905 178.242 176.117 0.367 0.000 1.156 151 I CA 1.017 62.518 61.300 0.336 0.000 1.433 151 I CB -0.175 37.991 38.000 0.277 0.000 1.082 151 I HN 0.037 nan 8.210 nan 0.000 0.432 152 D N -0.357 120.296 120.400 0.422 0.000 2.097 152 D HA -0.221 4.418 4.640 -0.003 0.000 0.195 152 D C 2.105 178.476 176.300 0.119 0.000 0.989 152 D CA 1.711 55.918 54.000 0.346 0.000 0.827 152 D CB -0.384 40.624 40.800 0.348 0.000 0.966 152 D HN 0.409 nan 8.370 nan 0.000 0.456 153 Y N 1.263 121.661 120.300 0.164 0.000 2.293 153 Y HA -0.079 4.469 4.550 -0.003 0.000 0.291 153 Y C 2.474 178.441 175.900 0.112 0.000 1.137 153 Y CA 0.883 59.030 58.100 0.079 0.000 1.202 153 Y CB -0.164 38.294 38.460 -0.003 0.000 0.990 153 Y HN 0.029 nan 8.280 nan 0.000 0.537 154 E N 0.542 120.916 120.200 0.290 0.000 2.051 154 E HA -0.199 4.150 4.350 -0.003 0.000 0.192 154 E C 2.104 178.828 176.600 0.207 0.000 0.991 154 E CA 1.378 57.912 56.400 0.222 0.000 0.799 154 E CB -0.264 29.565 29.700 0.215 0.000 0.748 154 E HN 0.438 nan 8.360 nan 0.000 0.449 155 I N 0.504 121.230 120.570 0.259 0.000 2.118 155 I HA -0.308 3.860 4.170 -0.003 0.000 0.241 155 I C 2.422 178.684 176.117 0.242 0.000 1.070 155 I CA 1.023 62.510 61.300 0.312 0.000 1.327 155 I CB -0.286 38.015 38.000 0.501 0.000 1.034 155 I HN 0.073 nan 8.210 nan 0.000 0.405 156 V N 0.175 120.189 119.914 0.166 0.000 2.490 156 V HA -0.264 3.855 4.120 -0.003 0.000 0.250 156 V C 2.484 178.632 176.094 0.090 0.000 1.061 156 V CA 1.988 64.338 62.300 0.085 0.000 1.064 156 V CB -0.501 31.291 31.823 -0.053 0.000 0.670 156 V HN 0.383 nan 8.190 nan 0.000 0.461 157 S N 0.419 116.182 115.700 0.105 0.000 2.368 157 S HA -0.194 4.274 4.470 -0.003 0.000 0.225 157 S C 1.737 176.373 174.600 0.060 0.000 1.030 157 S CA 1.935 60.180 58.200 0.074 0.000 0.999 157 S CB -0.484 62.767 63.200 0.085 0.000 0.844 157 S HN 0.760 nan 8.310 nan 0.000 0.459 158 N N 0.822 119.569 118.700 0.078 0.000 2.331 158 N HA 0.027 4.765 4.740 -0.003 0.000 0.180 158 N C 1.542 177.086 175.510 0.056 0.000 1.019 158 N CA 0.359 53.441 53.050 0.052 0.000 0.881 158 N CB -0.121 38.393 38.487 0.045 0.000 0.972 158 N HN 0.124 nan 8.380 nan 0.000 0.435 159 L N 1.256 122.542 121.223 0.105 0.000 2.093 159 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 159 L C 1.683 178.628 176.870 0.125 0.000 1.085 159 L CA 1.306 56.235 54.840 0.147 0.000 0.755 159 L CB -0.374 41.802 42.059 0.194 0.000 0.904 159 L HN 0.213 nan 8.230 nan 0.000 0.435 160 L N -0.573 120.704 121.223 0.091 0.000 2.456 160 L HA -0.160 4.178 4.340 -0.003 0.000 0.224 160 L C 1.788 178.709 176.870 0.085 0.000 1.148 160 L CA 1.014 55.908 54.840 0.090 0.000 0.825 160 L CB -0.472 41.623 42.059 0.059 0.000 0.937 160 L HN 0.420 nan 8.230 nan 0.000 0.450 161 N N -0.556 118.184 118.700 0.067 0.000 2.325 161 N HA -0.063 4.675 4.740 -0.003 0.000 0.182 161 N C 0.969 176.529 175.510 0.083 0.000 1.088 161 N CA 0.579 53.662 53.050 0.056 0.000 0.879 161 N CB 0.639 39.142 38.487 0.028 0.000 0.983 161 N HN 0.143 nan 8.380 nan 0.000 0.471 162 V N -2.331 117.643 119.914 0.099 0.000 3.166 162 V HA 0.512 4.631 4.120 -0.003 0.000 0.332 162 V C -0.539 175.757 176.094 0.337 0.000 1.434 162 V CA -0.492 61.892 62.300 0.140 0.000 1.121 162 V CB 0.140 31.825 31.823 -0.230 0.000 1.062 162 V HN -0.020 nan 8.190 nan 0.000 0.489 163 L N 2.384 123.767 121.223 0.266 0.000 2.482 163 L HA 0.775 5.114 4.340 -0.003 0.000 0.263 163 L C -2.674 174.299 176.870 0.172 0.000 0.957 163 L CA -1.782 53.213 54.840 0.258 0.000 0.836 163 L CB 2.761 44.967 42.059 0.246 0.000 1.324 163 L HN -0.022 nan 8.230 nan 0.000 0.406 164 P HA -0.058 nan 4.420 nan 0.000 0.264 164 P C 0.391 177.764 177.300 0.121 0.000 1.193 164 P CA 0.135 63.311 63.100 0.126 0.000 0.763 164 P CB 0.320 32.078 31.700 0.097 0.000 0.810 165 Y N 3.665 123.994 120.300 0.048 0.000 2.133 165 Y HA -0.325 4.223 4.550 -0.003 0.000 0.279 165 Y C 2.203 178.128 175.900 0.042 0.000 1.209 165 Y CA 2.468 60.593 58.100 0.042 0.000 1.152 165 Y CB -0.484 37.998 38.460 0.036 0.000 0.961 165 Y HN 0.335 nan 8.280 nan 0.000 0.512 166 E N 0.396 120.572 120.200 -0.040 0.000 2.209 166 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 166 E C 1.967 178.475 176.600 -0.153 0.000 0.993 166 E CA 1.695 58.023 56.400 -0.120 0.000 0.819 166 E CB -0.165 29.545 29.700 0.017 0.000 0.745 166 E HN 0.709 nan 8.360 nan 0.000 0.477 167 E N -0.969 119.176 120.200 -0.092 0.000 2.158 167 E HA -0.065 4.283 4.350 -0.003 0.000 0.191 167 E C 1.837 178.380 176.600 -0.095 0.000 0.982 167 E CA 0.929 57.292 56.400 -0.061 0.000 0.823 167 E CB 0.285 29.984 29.700 -0.002 0.000 0.766 167 E HN 0.131 nan 8.360 nan 0.000 0.468 168 V N 0.679 120.503 119.914 -0.149 0.000 2.788 168 V HA -0.160 3.958 4.120 -0.003 0.000 0.251 168 V C 2.315 178.258 176.094 -0.251 0.000 1.068 168 V CA 1.132 63.343 62.300 -0.148 0.000 1.090 168 V CB -0.055 31.715 31.823 -0.087 0.000 0.710 168 V HN 0.210 nan 8.190 nan 0.000 0.467 169 S N 1.890 117.307 115.700 -0.470 0.000 2.389 169 S HA -0.329 4.139 4.470 -0.003 0.000 0.229 169 S C 2.388 176.864 174.600 -0.208 0.000 1.048 169 S CA 2.820 60.744 58.200 -0.461 0.000 1.117 169 S CB -0.583 62.303 63.200 -0.524 0.000 1.020 169 S HN 0.832 nan 8.310 nan 0.000 0.430 170 S N 1.352 116.953 115.700 -0.165 0.000 2.419 170 S HA -0.073 4.395 4.470 -0.003 0.000 0.235 170 S C 1.805 176.341 174.600 -0.105 0.000 1.019 170 S CA 1.332 59.467 58.200 -0.108 0.000 0.982 170 S CB -0.718 62.437 63.200 -0.075 0.000 0.789 170 S HN 0.549 nan 8.310 nan 0.000 0.490 171 I N 1.614 122.105 120.570 -0.133 0.000 2.500 171 I HA 0.049 4.217 4.170 -0.003 0.000 0.252 171 I C 2.330 178.286 176.117 -0.268 0.000 1.142 171 I CA 0.568 61.748 61.300 -0.200 0.000 1.451 171 I CB -1.167 36.700 38.000 -0.221 0.000 1.093 171 I HN 0.350 nan 8.210 nan 0.000 0.430 172 I N 0.550 121.025 120.570 -0.158 0.000 2.193 172 I HA -0.213 3.955 4.170 -0.003 0.000 0.240 172 I C 2.462 178.601 176.117 0.037 0.000 1.084 172 I CA 0.770 62.038 61.300 -0.052 0.000 1.365 172 I CB -0.394 37.666 38.000 0.099 0.000 1.064 172 I HN 0.049 nan 8.210 nan 0.000 0.410 173 K N 0.891 121.297 120.400 0.010 0.000 2.107 173 K HA -0.188 4.130 4.320 -0.003 0.000 0.211 173 K C -0.540 176.100 176.600 0.067 0.000 1.049 173 K CA 1.689 57.989 56.287 0.022 0.000 0.927 173 K CB -2.036 30.411 32.500 -0.088 0.000 0.714 173 K HN 0.361 nan 8.250 nan 0.000 0.452 174 P HA -0.000 nan 4.420 nan 0.000 0.242 174 P C 0.785 178.081 177.300 -0.007 0.000 1.197 174 P CA 0.850 63.971 63.100 0.035 0.000 0.765 174 P CB -0.020 31.718 31.700 0.064 0.000 0.936 175 M N -2.058 117.447 119.600 -0.159 0.000 2.428 175 M HA 0.153 4.631 4.480 -0.003 0.000 0.239 175 M C -0.313 175.891 176.300 -0.160 0.000 1.121 175 M CA 0.485 55.589 55.300 -0.327 0.000 1.019 175 M CB 0.150 32.297 32.600 -0.755 0.000 1.485 175 M HN -0.157 nan 8.290 nan 0.000 0.484 176 Y N -0.096 120.297 120.300 0.155 0.000 2.615 176 Y HA 0.488 5.036 4.550 -0.003 0.000 0.341 176 Y C -2.207 173.784 175.900 0.151 0.000 1.089 176 Y CA -2.582 55.632 58.100 0.190 0.000 1.049 176 Y CB 0.474 39.068 38.460 0.222 0.000 1.296 176 Y HN -0.085 nan 8.280 nan 0.000 0.470 177 P HA 0.301 nan 4.420 nan 0.000 0.274 177 P C -0.607 176.779 177.300 0.143 0.000 1.246 177 P CA -0.031 63.184 63.100 0.191 0.000 0.795 177 P CB 1.324 32.986 31.700 -0.063 0.000 1.006 178 I N 0.813 121.490 120.570 0.177 0.000 2.532 178 I HA 0.062 4.231 4.170 -0.003 0.000 0.292 178 I C 1.569 177.807 176.117 0.202 0.000 1.014 178 I CA -0.395 60.983 61.300 0.129 0.000 1.340 178 I CB 1.627 39.657 38.000 0.050 0.000 1.422 178 I HN 0.187 nan 8.210 nan 0.000 0.528 179 V N -0.581 119.421 119.914 0.147 0.000 3.548 179 V HA 0.428 4.546 4.120 -0.003 0.000 0.279 179 V C 0.156 176.249 176.094 -0.001 0.000 1.446 179 V CA 0.212 62.581 62.300 0.115 0.000 1.023 179 V CB 0.417 32.303 31.823 0.105 0.000 0.820 179 V HN 0.680 nan 8.190 nan 0.000 0.438 180 D N -0.138 120.215 120.400 -0.079 0.000 2.583 180 D HA 0.484 5.123 4.640 -0.003 0.000 0.248 180 D C -1.233 174.766 176.300 -0.502 0.000 1.209 180 D CA -0.017 53.780 54.000 -0.338 0.000 0.848 180 D CB 2.676 43.160 40.800 -0.528 0.000 1.431 180 D HN 0.169 nan 8.370 nan 0.000 0.436 181 S N 0.209 115.551 115.700 -0.598 0.000 2.525 181 S HA 0.584 5.052 4.470 -0.003 0.000 0.290 181 S C -0.741 173.350 174.600 -0.847 0.000 1.152 181 S CA -0.349 57.578 58.200 -0.455 0.000 1.072 181 S CB 0.285 63.360 63.200 -0.208 0.000 1.027 181 S HN 0.311 nan 8.310 nan 0.000 0.500 182 F N 2.657 122.438 119.950 -0.281 0.000 2.810 182 F HA 0.554 5.079 4.527 -0.003 0.000 0.353 182 F C 0.818 176.554 175.800 -0.107 0.000 1.227 182 F CA 0.196 58.004 58.000 -0.320 0.000 1.210 182 F CB 0.890 39.484 39.000 -0.678 0.000 1.039 182 F HN 0.944 nan 8.300 nan 0.000 0.509 183 G N 0.316 109.158 108.800 0.071 0.000 2.428 183 G HA2 -0.059 3.900 3.960 -0.003 0.000 0.681 183 G HA3 -0.059 3.900 3.960 -0.003 0.000 0.681 183 G C 0.356 175.306 174.900 0.083 0.000 1.340 183 G CA -0.996 44.135 45.100 0.052 0.000 0.915 183 G HN -0.130 nan 8.290 nan 0.000 0.645 184 K N 0.281 120.686 120.400 0.008 0.000 2.103 184 K HA -0.063 4.255 4.320 -0.003 0.000 0.207 184 K C 1.738 178.374 176.600 0.060 0.000 1.048 184 K CA 1.962 58.258 56.287 0.014 0.000 0.930 184 K CB -0.280 32.203 32.500 -0.027 0.000 0.716 184 K HN 0.621 nan 8.250 nan 0.000 0.444 185 D N 0.184 120.636 120.400 0.085 0.000 2.097 185 D HA -0.179 4.460 4.640 -0.003 0.000 0.195 185 D C 2.012 178.410 176.300 0.163 0.000 0.989 185 D CA 1.055 55.123 54.000 0.114 0.000 0.827 185 D CB -0.344 40.532 40.800 0.125 0.000 0.966 185 D HN 0.237 nan 8.370 nan 0.000 0.456 186 Y N 2.195 122.545 120.300 0.083 0.000 2.200 186 Y HA -0.178 4.371 4.550 -0.003 0.000 0.290 186 Y C 1.796 177.707 175.900 0.018 0.000 1.137 186 Y CA 1.581 59.735 58.100 0.091 0.000 1.163 186 Y CB -0.045 38.513 38.460 0.165 0.000 0.988 186 Y HN -0.169 nan 8.280 nan 0.000 0.518 187 D N 0.291 120.786 120.400 0.159 0.000 2.178 187 D HA -0.201 4.437 4.640 -0.003 0.000 0.201 187 D C 2.262 178.564 176.300 0.003 0.000 0.980 187 D CA 1.044 55.066 54.000 0.038 0.000 0.842 187 D CB -0.255 40.580 40.800 0.059 0.000 0.948 187 D HN 0.375 nan 8.370 nan 0.000 0.472 188 L N 1.272 122.517 121.223 0.038 0.000 2.044 188 L HA -0.108 4.230 4.340 -0.003 0.000 0.205 188 L C 2.405 179.349 176.870 0.124 0.000 1.075 188 L CA 1.787 56.678 54.840 0.085 0.000 0.747 188 L CB -0.897 41.193 42.059 0.052 0.000 0.903 188 L HN 0.117 nan 8.230 nan 0.000 0.435 189 T N -1.927 112.659 114.554 0.053 0.000 2.915 189 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 189 T C 1.871 176.583 174.700 0.020 0.000 1.071 189 T CA 1.227 63.376 62.100 0.081 0.000 1.132 189 T CB -0.763 68.178 68.868 0.121 0.000 0.878 189 T HN 0.566 nan 8.240 nan 0.000 0.479 190 I N -0.930 119.504 120.570 -0.227 0.000 2.676 190 I HA -0.011 4.158 4.170 -0.003 0.000 0.259 190 I C 2.317 178.480 176.117 0.077 0.000 1.194 190 I CA 0.911 62.013 61.300 -0.330 0.000 1.473 190 I CB -0.597 36.972 38.000 -0.717 0.000 1.096 190 I HN 0.173 nan 8.210 nan 0.000 0.443 191 Q N 1.051 120.929 119.800 0.130 0.000 2.250 191 Q HA -0.022 4.316 4.340 -0.003 0.000 0.200 191 Q C 2.134 178.156 176.000 0.036 0.000 0.941 191 Q CA 1.546 57.489 55.803 0.232 0.000 0.872 191 Q CB 0.091 29.088 28.738 0.431 0.000 0.965 191 Q HN 0.515 nan 8.270 nan 0.000 0.480 192 T N 0.793 115.381 114.554 0.056 0.000 2.746 192 T HA -0.126 4.223 4.350 -0.003 0.000 0.267 192 T C 2.058 176.696 174.700 -0.104 0.000 1.039 192 T CA 1.239 63.267 62.100 -0.120 0.000 1.142 192 T CB -0.267 68.641 68.868 0.067 0.000 0.866 192 T HN 0.026 nan 8.240 nan 0.000 0.444 193 V N 1.624 121.568 119.914 0.050 0.000 2.255 193 V HA -0.173 3.946 4.120 -0.003 0.000 0.247 193 V C 2.536 178.557 176.094 -0.123 0.000 1.051 193 V CA 1.620 63.951 62.300 0.053 0.000 1.018 193 V CB -0.739 31.262 31.823 0.297 0.000 0.641 193 V HN 0.432 nan 8.190 nan 0.000 0.445 194 L N -0.400 120.766 121.223 -0.096 0.000 2.012 194 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 194 L C 2.720 179.382 176.870 -0.346 0.000 1.073 194 L CA 1.749 56.448 54.840 -0.235 0.000 0.748 194 L CB -0.647 41.389 42.059 -0.038 0.000 0.891 194 L HN 0.283 nan 8.230 nan 0.000 0.431 195 K N 0.191 120.372 120.400 -0.364 0.000 2.057 195 K HA -0.151 4.168 4.320 -0.003 0.000 0.206 195 K C 1.800 178.184 176.600 -0.361 0.000 1.050 195 K CA 1.346 57.365 56.287 -0.447 0.000 0.935 195 K CB -0.088 31.999 32.500 -0.689 0.000 0.715 195 K HN 0.328 nan 8.250 nan 0.000 0.439 196 N N 0.693 119.205 118.700 -0.314 0.000 2.216 196 N HA -0.082 4.656 4.740 -0.003 0.000 0.183 196 N C 1.641 176.994 175.510 -0.260 0.000 1.017 196 N CA 1.189 54.099 53.050 -0.233 0.000 0.861 196 N CB -0.267 38.129 38.487 -0.152 0.000 0.986 196 N HN 0.208 nan 8.380 nan 0.000 0.428 197 A N 0.803 123.384 122.820 -0.398 0.000 1.929 197 A HA -0.024 4.294 4.320 -0.003 0.000 0.216 197 A C 2.156 179.367 177.584 -0.621 0.000 1.176 197 A CA 0.735 52.412 52.037 -0.599 0.000 0.628 197 A CB -0.540 17.753 19.000 -1.177 0.000 0.816 197 A HN 0.219 nan 8.150 nan 0.000 0.444 198 L N -0.312 120.601 121.223 -0.516 0.000 2.093 198 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 198 L C 2.329 179.098 176.870 -0.169 0.000 1.085 198 L CA 2.669 57.370 54.840 -0.233 0.000 0.755 198 L CB -0.992 40.954 42.059 -0.188 0.000 0.904 198 L HN 0.326 nan 8.230 nan 0.000 0.435 199 T N 0.116 114.556 114.554 -0.190 0.000 2.737 199 T HA -0.096 4.253 4.350 -0.003 0.000 0.265 199 T C 1.950 176.577 174.700 -0.122 0.000 1.038 199 T CA 1.598 63.622 62.100 -0.127 0.000 1.144 199 T CB -0.163 68.629 68.868 -0.126 0.000 0.866 199 T HN 0.180 nan 8.240 nan 0.000 0.434 200 I N 1.642 122.115 120.570 -0.162 0.000 2.226 200 I HA -0.117 4.051 4.170 -0.003 0.000 0.245 200 I C 2.618 178.606 176.117 -0.215 0.000 1.100 200 I CA 1.197 62.398 61.300 -0.164 0.000 1.374 200 I CB -1.543 36.356 38.000 -0.169 0.000 1.057 200 I HN 0.181 nan 8.210 nan 0.000 0.413 201 S N 1.097 116.640 115.700 -0.261 0.000 2.351 201 S HA -0.124 4.344 4.470 -0.003 0.000 0.220 201 S C 2.067 176.614 174.600 -0.088 0.000 1.035 201 S CA 1.094 59.171 58.200 -0.204 0.000 1.031 201 S CB -0.205 62.953 63.200 -0.070 0.000 0.928 201 S HN 0.257 nan 8.310 nan 0.000 0.433 202 I N 1.135 121.676 120.570 -0.049 0.000 2.208 202 I HA -0.142 4.026 4.170 -0.003 0.000 0.245 202 I C 2.289 178.391 176.117 -0.025 0.000 1.097 202 I CA 1.397 62.690 61.300 -0.012 0.000 1.363 202 I CB -1.033 36.960 38.000 -0.012 0.000 1.051 202 I HN 0.320 nan 8.210 nan 0.000 0.413 203 M N 0.598 120.173 119.600 -0.042 0.000 2.374 203 M HA -0.146 4.333 4.480 -0.003 0.000 0.264 203 M C 1.331 177.616 176.300 -0.026 0.000 1.067 203 M CA 1.669 56.951 55.300 -0.029 0.000 1.103 203 M CB -0.781 31.799 32.600 -0.032 0.000 1.402 203 M HN 0.228 nan 8.290 nan 0.000 0.444 204 N N -1.109 117.566 118.700 -0.042 0.000 2.230 204 N HA 0.157 4.896 4.740 -0.003 0.000 0.202 204 N C 0.100 175.597 175.510 -0.022 0.000 1.119 204 N CA -0.163 52.868 53.050 -0.031 0.000 0.851 204 N CB 0.251 38.709 38.487 -0.049 0.000 0.990 204 N HN 0.233 nan 8.380 nan 0.000 0.497 205 R N 0.828 121.317 120.500 -0.018 0.000 4.000 205 R HA -0.184 4.154 4.340 -0.003 0.000 0.348 205 R C -0.403 175.895 176.300 -0.003 0.000 1.204 205 R CA 0.312 56.405 56.100 -0.011 0.000 0.987 205 R CB -1.525 28.766 30.300 -0.016 0.000 1.446 205 R HN 0.262 nan 8.270 nan 0.000 0.555 206 N N 1.646 120.339 118.700 -0.011 0.000 2.605 206 N HA -0.016 4.722 4.740 -0.003 0.000 0.282 206 N C 1.169 176.697 175.510 0.030 0.000 1.206 206 N CA 0.235 53.283 53.050 -0.004 0.000 1.074 206 N CB 0.151 38.614 38.487 -0.039 0.000 1.434 206 N HN 0.375 nan 8.380 nan 0.000 0.506 207 L N 1.600 122.862 121.223 0.065 0.000 2.201 207 L HA -0.098 4.240 4.340 -0.003 0.000 0.212 207 L C 2.277 179.238 176.870 0.151 0.000 1.105 207 L CA 0.755 55.697 54.840 0.170 0.000 0.775 207 L CB -0.238 41.922 42.059 0.167 0.000 0.913 207 L HN 0.435 nan 8.230 nan 0.000 0.440 208 K N 0.233 120.676 120.400 0.072 0.000 2.097 208 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 208 K C 2.048 178.647 176.600 -0.002 0.000 1.049 208 K CA 1.096 57.405 56.287 0.038 0.000 0.933 208 K CB 0.236 32.744 32.500 0.013 0.000 0.717 208 K HN 0.205 nan 8.250 nan 0.000 0.442 209 E N 0.217 120.409 120.200 -0.014 0.000 2.033 209 E HA -0.099 4.249 4.350 -0.003 0.000 0.189 209 E C 2.007 178.581 176.600 -0.042 0.000 0.979 209 E CA 1.036 57.395 56.400 -0.069 0.000 0.802 209 E CB -0.347 29.350 29.700 -0.004 0.000 0.763 209 E HN 0.363 nan 8.360 nan 0.000 0.449 210 A N 1.518 124.360 122.820 0.035 0.000 1.927 210 A HA -0.309 4.010 4.320 -0.003 0.000 0.220 210 A C 2.217 179.695 177.584 -0.178 0.000 1.185 210 A CA 2.338 54.388 52.037 0.021 0.000 0.639 210 A CB -0.659 18.366 19.000 0.043 0.000 0.820 210 A HN 0.206 nan 8.150 nan 0.000 0.451 211 Q N -1.463 118.183 119.800 -0.257 0.000 2.096 211 Q HA -0.224 4.114 4.340 -0.003 0.000 0.204 211 Q C 1.831 177.709 176.000 -0.204 0.000 0.982 211 Q CA 2.416 57.999 55.803 -0.367 0.000 0.850 211 Q CB -0.648 27.990 28.738 -0.167 0.000 0.901 211 Q HN 0.755 nan 8.270 nan 0.000 0.422 212 Y N -0.468 119.666 120.300 -0.276 0.000 2.114 212 Y HA -0.275 4.273 4.550 -0.003 0.000 0.284 212 Y C 1.537 177.256 175.900 -0.301 0.000 1.143 212 Y CA 1.996 59.905 58.100 -0.319 0.000 1.135 212 Y CB -0.572 37.608 38.460 -0.465 0.000 0.980 212 Y HN 0.199 nan 8.280 nan 0.000 0.499 213 Y N 0.088 120.273 120.300 -0.192 0.000 2.224 213 Y HA -0.234 4.315 4.550 -0.003 0.000 0.289 213 Y C 2.509 178.264 175.900 -0.241 0.000 1.146 213 Y CA 1.543 59.470 58.100 -0.288 0.000 1.182 213 Y CB -0.836 37.533 38.460 -0.151 0.000 0.983 213 Y HN 0.167 nan 8.280 nan 0.000 0.524 214 I N 0.132 120.653 120.570 -0.082 0.000 2.179 214 I HA -0.362 3.806 4.170 -0.003 0.000 0.242 214 I C 1.833 177.928 176.117 -0.036 0.000 1.088 214 I CA 1.769 63.029 61.300 -0.067 0.000 1.357 214 I CB -0.528 37.364 38.000 -0.180 0.000 1.051 214 I HN 0.336 nan 8.210 nan 0.000 0.409 215 N N 0.121 118.738 118.700 -0.137 0.000 2.120 215 N HA -0.215 4.524 4.740 -0.003 0.000 0.188 215 N C 1.860 177.313 175.510 -0.095 0.000 1.024 215 N CA 0.825 53.807 53.050 -0.112 0.000 0.852 215 N CB -0.049 38.344 38.487 -0.157 0.000 1.003 215 N HN 0.344 nan 8.380 nan 0.000 0.424 216 Q N 0.480 120.143 119.800 -0.229 0.000 2.096 216 Q HA -0.146 4.192 4.340 -0.003 0.000 0.204 216 Q C 1.857 177.915 176.000 0.097 0.000 0.982 216 Q CA 1.187 56.912 55.803 -0.130 0.000 0.850 216 Q CB -0.539 27.990 28.738 -0.348 0.000 0.901 216 Q HN 0.422 nan 8.270 nan 0.000 0.422 217 F N 1.844 121.764 119.950 -0.050 0.000 2.113 217 F HA -0.161 4.365 4.527 -0.003 0.000 0.297 217 F C 2.185 177.992 175.800 0.012 0.000 1.103 217 F CA 1.468 59.467 58.000 -0.001 0.000 1.248 217 F CB -0.025 38.961 39.000 -0.023 0.000 0.999 217 F HN 0.014 nan 8.300 nan 0.000 0.475 218 E N -0.485 119.746 120.200 0.051 0.000 2.118 218 E HA -0.285 4.063 4.350 -0.003 0.000 0.195 218 E C 2.075 178.620 176.600 -0.092 0.000 0.992 218 E CA 1.695 58.066 56.400 -0.047 0.000 0.804 218 E CB -0.528 29.190 29.700 0.030 0.000 0.741 218 E HN 0.630 nan 8.360 nan 0.000 0.458 219 H N -0.772 118.234 119.070 -0.107 0.000 2.387 219 H HA -0.081 4.473 4.556 -0.003 0.000 0.299 219 H C 1.573 176.831 175.328 -0.117 0.000 1.090 219 H CA 1.307 57.303 56.048 -0.087 0.000 1.332 219 H CB -0.201 29.533 29.762 -0.046 0.000 1.386 219 H HN 0.110 nan 8.280 nan 0.000 0.516 220 L N 0.994 122.060 121.223 -0.261 0.000 2.127 220 L HA -0.165 4.173 4.340 -0.003 0.000 0.211 220 L C 2.108 178.765 176.870 -0.354 0.000 1.089 220 L CA 1.704 56.355 54.840 -0.316 0.000 0.757 220 L CB -0.623 41.264 42.059 -0.288 0.000 0.899 220 L HN 0.297 nan 8.230 nan 0.000 0.434 221 K N -1.534 118.646 120.400 -0.367 0.000 2.360 221 K HA -0.090 4.229 4.320 -0.003 0.000 0.201 221 K C 1.868 178.331 176.600 -0.227 0.000 1.046 221 K CA 1.235 57.356 56.287 -0.277 0.000 0.945 221 K CB -0.206 32.148 32.500 -0.244 0.000 0.750 221 K HN 0.312 nan 8.250 nan 0.000 0.464 222 T N 1.325 115.707 114.554 -0.288 0.000 2.942 222 T HA 0.053 4.401 4.350 -0.003 0.000 0.265 222 T C 0.848 175.407 174.700 -0.235 0.000 1.062 222 T CA 0.407 62.356 62.100 -0.252 0.000 1.139 222 T CB 0.002 68.681 68.868 -0.315 0.000 0.883 222 T HN 0.066 nan 8.240 nan 0.000 0.468 223 I N 2.544 122.938 120.570 -0.294 0.000 2.598 223 I HA 0.059 4.227 4.170 -0.003 0.000 0.284 223 I C 0.608 176.633 176.117 -0.154 0.000 1.140 223 I CA -0.189 60.984 61.300 -0.212 0.000 1.420 223 I CB 0.461 38.335 38.000 -0.209 0.000 1.387 223 I HN 0.015 nan 8.210 nan 0.000 0.553 224 K N 6.183 126.509 120.400 -0.124 0.000 2.401 224 K HA 0.028 4.346 4.320 -0.003 0.000 0.278 224 K C 0.321 176.858 176.600 -0.106 0.000 1.018 224 K CA 0.108 56.335 56.287 -0.101 0.000 0.981 224 K CB 0.240 32.691 32.500 -0.082 0.000 0.933 224 K HN 0.701 nan 8.250 nan 0.000 0.477 225 N N 1.272 119.919 118.700 -0.089 0.000 2.800 225 N HA -0.227 4.511 4.740 -0.003 0.000 0.250 225 N C -0.657 174.800 175.510 -0.088 0.000 1.078 225 N CA 0.794 53.794 53.050 -0.084 0.000 0.804 225 N CB -1.108 37.327 38.487 -0.087 0.000 1.135 225 N HN 0.583 nan 8.380 nan 0.000 0.565 226 I N 0.782 121.296 120.570 -0.093 0.000 2.325 226 I HA 0.181 4.350 4.170 -0.003 0.000 0.291 226 I C -0.275 175.803 176.117 -0.066 0.000 1.019 226 I CA -0.319 60.933 61.300 -0.080 0.000 1.302 226 I CB 0.666 38.605 38.000 -0.102 0.000 1.401 226 I HN 0.001 nan 8.210 nan 0.000 0.485 227 S N 8.670 124.345 115.700 -0.042 0.000 2.411 227 S HA 0.359 4.827 4.470 -0.003 0.000 0.304 227 S C 0.041 174.630 174.600 -0.018 0.000 1.098 227 S CA -0.555 57.625 58.200 -0.033 0.000 1.068 227 S CB -0.130 63.053 63.200 -0.028 0.000 1.032 227 S HN 0.347 nan 8.310 nan 0.000 0.511 228 I N 4.099 124.654 120.570 -0.026 0.000 2.436 228 I HA 0.081 4.249 4.170 -0.003 0.000 0.289 228 I C 0.979 177.128 176.117 0.053 0.000 1.083 228 I CA -0.241 61.066 61.300 0.012 0.000 1.372 228 I CB -0.110 37.866 38.000 -0.041 0.000 1.408 228 I HN 0.574 nan 8.210 nan 0.000 0.516 229 N N 5.011 123.765 118.700 0.090 0.000 2.447 229 N HA -0.010 4.728 4.740 -0.003 0.000 0.263 229 N C 1.212 176.758 175.510 0.060 0.000 1.226 229 N CA 0.479 53.530 53.050 0.001 0.000 0.906 229 N CB 1.422 39.804 38.487 -0.175 0.000 1.060 229 N HN 0.798 nan 8.380 nan 0.000 0.468 230 G N 3.579 112.387 108.800 0.014 0.000 2.587 230 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.217 230 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.217 230 G C 1.739 176.694 174.900 0.091 0.000 1.240 230 G CA 0.973 46.100 45.100 0.046 0.000 0.794 230 G HN 0.757 nan 8.290 nan 0.000 0.580 231 C N -0.451 118.887 119.300 0.063 0.000 2.367 231 C HA -0.161 4.297 4.460 -0.003 0.000 0.276 231 C C 2.497 177.655 174.990 0.279 0.000 1.195 231 C CA 1.011 60.134 59.018 0.175 0.000 1.756 231 C CB -1.448 26.348 27.740 0.094 0.000 2.046 231 C HN 0.550 nan 8.230 nan 0.000 0.453 232 Y N 0.299 120.637 120.300 0.065 0.000 2.102 232 Y HA -0.322 4.226 4.550 -0.003 0.000 0.280 232 Y C 2.433 178.321 175.900 -0.020 0.000 1.178 232 Y CA 1.485 59.581 58.100 -0.005 0.000 1.146 232 Y CB -0.517 37.949 38.460 0.010 0.000 0.968 232 Y HN 0.402 nan 8.280 nan 0.000 0.504 233 D N 0.314 120.900 120.400 0.308 0.000 2.221 233 D HA -0.176 4.462 4.640 -0.003 0.000 0.204 233 D C 1.826 178.239 176.300 0.188 0.000 0.982 233 D CA 0.716 54.904 54.000 0.314 0.000 0.857 233 D CB -0.129 40.879 40.800 0.347 0.000 0.934 233 D HN 0.181 nan 8.370 nan 0.000 0.475 234 L N 0.277 121.614 121.223 0.189 0.000 2.127 234 L HA 0.122 4.460 4.340 -0.003 0.000 0.203 234 L C 2.100 179.131 176.870 0.268 0.000 1.080 234 L CA 1.446 56.392 54.840 0.178 0.000 0.768 234 L CB -0.518 41.608 42.059 0.113 0.000 0.924 234 L HN 0.014 nan 8.230 nan 0.000 0.444 235 E N -0.412 119.967 120.200 0.299 0.000 2.072 235 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 235 E C 2.280 178.954 176.600 0.124 0.000 0.985 235 E CA 1.285 57.796 56.400 0.185 0.000 0.801 235 E CB -0.093 29.617 29.700 0.016 0.000 0.750 235 E HN 0.553 nan 8.360 nan 0.000 0.452 236 I N 1.355 121.899 120.570 -0.044 0.000 2.315 236 I HA -0.251 3.918 4.170 -0.003 0.000 0.248 236 I C 2.443 178.528 176.117 -0.053 0.000 1.117 236 I CA 0.602 61.785 61.300 -0.195 0.000 1.404 236 I CB -0.278 37.316 38.000 -0.677 0.000 1.071 236 I HN 0.187 nan 8.210 nan 0.000 0.419 237 N N 0.324 119.048 118.700 0.040 0.000 2.223 237 N HA -0.241 4.498 4.740 -0.003 0.000 0.185 237 N C 1.899 177.469 175.510 0.100 0.000 1.016 237 N CA 1.321 54.422 53.050 0.084 0.000 0.863 237 N CB -0.011 38.542 38.487 0.111 0.000 0.983 237 N HN 0.459 nan 8.380 nan 0.000 0.429 238 Y N 1.175 121.485 120.300 0.016 0.000 2.220 238 Y HA 0.003 4.551 4.550 -0.003 0.000 0.291 238 Y C 2.159 178.047 175.900 -0.019 0.000 1.129 238 Y CA 1.115 59.219 58.100 0.008 0.000 1.161 238 Y CB -0.554 37.932 38.460 0.044 0.000 0.997 238 Y HN -0.068 nan 8.280 nan 0.000 0.522 239 L N 0.512 121.668 121.223 -0.112 0.000 2.131 239 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 239 L C 2.452 179.241 176.870 -0.134 0.000 1.092 239 L CA 1.497 56.203 54.840 -0.224 0.000 0.759 239 L CB -0.502 41.524 42.059 -0.055 0.000 0.903 239 L HN 0.194 nan 8.230 nan 0.000 0.435 240 K N -0.571 119.793 120.400 -0.061 0.000 2.026 240 K HA -0.189 4.130 4.320 -0.003 0.000 0.208 240 K C 2.268 178.900 176.600 0.053 0.000 1.048 240 K CA 1.114 57.414 56.287 0.021 0.000 0.929 240 K CB -0.073 32.444 32.500 0.029 0.000 0.713 240 K HN 0.261 nan 8.250 nan 0.000 0.439 241 Q N 0.780 120.550 119.800 -0.051 0.000 2.002 241 Q HA -0.148 4.191 4.340 -0.003 0.000 0.204 241 Q C 2.226 178.170 176.000 -0.093 0.000 0.988 241 Q CA 1.471 57.232 55.803 -0.069 0.000 0.843 241 Q CB -0.445 28.216 28.738 -0.127 0.000 0.908 241 Q HN 0.390 nan 8.270 nan 0.000 0.420 242 I N 0.246 120.661 120.570 -0.258 0.000 2.423 242 I HA -0.306 3.863 4.170 -0.003 0.000 0.254 242 I C 2.313 178.420 176.117 -0.017 0.000 1.151 242 I CA 1.140 62.326 61.300 -0.190 0.000 1.421 242 I CB -0.288 37.487 38.000 -0.375 0.000 1.079 242 I HN 0.195 nan 8.210 nan 0.000 0.431 243 Y N 1.799 122.041 120.300 -0.097 0.000 2.133 243 Y HA -0.295 4.253 4.550 -0.002 0.000 0.287 243 Y C 2.546 178.433 175.900 -0.023 0.000 1.134 243 Y CA 1.672 59.739 58.100 -0.055 0.000 1.133 243 Y CB -0.445 37.981 38.460 -0.055 0.000 0.987 243 Y HN 0.165 nan 8.280 nan 0.000 0.502 244 Q N -0.995 118.739 119.800 -0.110 0.000 2.170 244 Q HA -0.185 4.153 4.340 -0.003 0.000 0.203 244 Q C 2.065 177.989 176.000 -0.126 0.000 0.976 244 Q CA 1.722 57.433 55.803 -0.152 0.000 0.858 244 Q CB -0.438 28.321 28.738 0.034 0.000 0.907 244 Q HN 0.592 nan 8.270 nan 0.000 0.433 245 F N 0.991 120.829 119.950 -0.188 0.000 2.128 245 F HA -0.102 4.423 4.527 -0.003 0.000 0.295 245 F C 1.639 177.323 175.800 -0.194 0.000 1.100 245 F CA 1.098 59.009 58.000 -0.150 0.000 1.260 245 F CB -0.096 38.844 39.000 -0.100 0.000 1.009 245 F HN -0.060 nan 8.300 nan 0.000 0.476 246 L N -0.589 120.438 121.223 -0.326 0.000 2.201 246 L HA -0.182 4.156 4.340 -0.003 0.000 0.212 246 L C 2.208 178.833 176.870 -0.410 0.000 1.105 246 L CA 1.463 56.059 54.840 -0.407 0.000 0.775 246 L CB -1.142 40.777 42.059 -0.233 0.000 0.913 246 L HN 0.190 nan 8.230 nan 0.000 0.440 247 T N -0.960 113.323 114.554 -0.453 0.000 2.684 247 T HA -0.097 4.252 4.350 -0.003 0.000 0.253 247 T C 1.016 175.554 174.700 -0.269 0.000 1.057 247 T CA 1.136 63.005 62.100 -0.385 0.000 1.162 247 T CB -0.042 68.529 68.868 -0.494 0.000 0.868 247 T HN 0.292 nan 8.240 nan 0.000 0.409 248 D N 0.831 121.089 120.400 -0.237 0.000 2.463 248 D HA 0.134 4.773 4.640 -0.003 0.000 0.224 248 D C 0.241 176.434 176.300 -0.177 0.000 1.174 248 D CA -0.063 53.839 54.000 -0.163 0.000 0.829 248 D CB 0.292 41.037 40.800 -0.093 0.000 0.993 248 D HN 0.109 nan 8.370 nan 0.000 0.497 249 K N 1.537 121.735 120.400 -0.337 0.000 2.938 249 K HA -0.196 4.123 4.320 -0.003 0.000 0.250 249 K C 0.188 176.725 176.600 -0.104 0.000 0.939 249 K CA 0.255 56.278 56.287 -0.441 0.000 0.694 249 K CB -1.583 30.737 32.500 -0.299 0.000 1.267 249 K HN 0.339 nan 8.250 nan 0.000 0.483 250 N N 1.223 119.935 118.700 0.019 0.000 2.497 250 N HA 0.024 4.762 4.740 -0.003 0.000 0.268 250 N C 1.112 176.798 175.510 0.293 0.000 1.171 250 N CA 0.100 53.226 53.050 0.126 0.000 0.948 250 N CB 0.625 39.163 38.487 0.084 0.000 1.069 250 N HN 0.266 nan 8.380 nan 0.000 0.460 251 I N 2.791 123.487 120.570 0.211 0.000 2.406 251 I HA -0.185 3.983 4.170 -0.003 0.000 0.249 251 I C 1.129 177.329 176.117 0.139 0.000 1.122 251 I CA 0.848 62.261 61.300 0.188 0.000 1.431 251 I CB 0.065 38.139 38.000 0.123 0.000 1.087 251 I HN 0.509 nan 8.210 nan 0.000 0.424 252 D N 0.672 121.138 120.400 0.110 0.000 2.106 252 D HA -0.195 4.443 4.640 -0.003 0.000 0.191 252 D C 2.371 178.720 176.300 0.081 0.000 0.997 252 D CA 1.692 55.741 54.000 0.082 0.000 0.834 252 D CB -0.084 40.755 40.800 0.064 0.000 0.956 252 D HN 0.261 nan 8.370 nan 0.000 0.448 253 S N -0.770 114.987 115.700 0.095 0.000 2.374 253 S HA -0.223 4.245 4.470 -0.003 0.000 0.227 253 S C 1.840 176.441 174.600 0.001 0.000 1.037 253 S CA 0.974 59.213 58.200 0.066 0.000 1.024 253 S CB -0.492 62.772 63.200 0.106 0.000 0.861 253 S HN 0.380 nan 8.310 nan 0.000 0.456 254 Y N 2.125 122.325 120.300 -0.166 0.000 2.181 254 Y HA -0.078 4.471 4.550 -0.002 0.000 0.288 254 Y C 1.911 177.683 175.900 -0.214 0.000 1.146 254 Y CA 1.174 59.021 58.100 -0.422 0.000 1.164 254 Y CB -0.418 37.535 38.460 -0.846 0.000 0.982 254 Y HN 0.150 nan 8.280 nan 0.000 0.515 255 L N -0.059 121.247 121.223 0.138 0.000 1.994 255 L HA -0.293 4.045 4.340 -0.003 0.000 0.208 255 L C 2.139 179.032 176.870 0.037 0.000 1.071 255 L CA 2.023 56.931 54.840 0.114 0.000 0.745 255 L CB -0.865 41.252 42.059 0.097 0.000 0.892 255 L HN 0.320 nan 8.230 nan 0.000 0.431 256 N N -0.071 118.641 118.700 0.020 0.000 2.061 256 N HA -0.241 4.497 4.740 -0.003 0.000 0.193 256 N C 1.907 177.424 175.510 0.011 0.000 1.030 256 N CA 1.194 54.255 53.050 0.017 0.000 0.856 256 N CB -0.204 38.293 38.487 0.017 0.000 1.023 256 N HN 0.356 nan 8.380 nan 0.000 0.424 257 A N 0.869 123.648 122.820 -0.068 0.000 1.908 257 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 257 A C 2.425 180.059 177.584 0.083 0.000 1.181 257 A CA 1.349 53.355 52.037 -0.052 0.000 0.627 257 A CB -0.770 17.996 19.000 -0.390 0.000 0.818 257 A HN 0.127 nan 8.150 nan 0.000 0.445 258 V N 0.496 120.383 119.914 -0.045 0.000 2.427 258 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 258 V C 2.316 178.461 176.094 0.085 0.000 1.051 258 V CA 2.123 64.439 62.300 0.026 0.000 1.048 258 V CB -1.118 30.733 31.823 0.047 0.000 0.666 258 V HN 0.766 nan 8.190 nan 0.000 0.456 259 N N -0.001 118.742 118.700 0.071 0.000 2.120 259 N HA -0.171 4.568 4.740 -0.003 0.000 0.188 259 N C 1.884 177.431 175.510 0.062 0.000 1.024 259 N CA 1.227 54.317 53.050 0.067 0.000 0.852 259 N CB 0.016 38.532 38.487 0.048 0.000 1.003 259 N HN 0.296 nan 8.380 nan 0.000 0.424 260 I N 1.731 122.350 120.570 0.081 0.000 2.127 260 I HA -0.274 3.894 4.170 -0.003 0.000 0.241 260 I C 2.276 178.454 176.117 0.102 0.000 1.075 260 I CA 1.205 62.545 61.300 0.067 0.000 1.334 260 I CB -1.184 36.925 38.000 0.181 0.000 1.040 260 I HN 0.269 nan 8.210 nan 0.000 0.405 261 I N 1.126 121.787 120.570 0.152 0.000 2.236 261 I HA -0.371 3.797 4.170 -0.003 0.000 0.249 261 I C 2.357 178.618 176.117 0.241 0.000 1.102 261 I CA 1.795 63.183 61.300 0.146 0.000 1.365 261 I CB -0.540 37.457 38.000 -0.005 0.000 1.051 261 I HN 0.376 nan 8.210 nan 0.000 0.420 262 N N 1.387 120.185 118.700 0.164 0.000 2.080 262 N HA -0.183 4.556 4.740 -0.003 0.000 0.189 262 N C 1.797 177.347 175.510 0.068 0.000 1.036 262 N CA 1.438 54.574 53.050 0.143 0.000 0.846 262 N CB -0.076 38.477 38.487 0.109 0.000 1.015 262 N HN 0.082 nan 8.380 nan 0.000 0.423 263 I N 0.342 120.906 120.570 -0.010 0.000 2.248 263 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 263 I C 1.580 177.612 176.117 -0.142 0.000 1.107 263 I CA 1.126 62.354 61.300 -0.120 0.000 1.373 263 I CB -1.338 36.521 38.000 -0.235 0.000 1.055 263 I HN 0.134 nan 8.210 nan 0.000 0.418 264 F N 1.075 121.020 119.950 -0.008 0.000 2.269 264 F HA -0.199 4.326 4.527 -0.003 0.000 0.301 264 F C 2.522 178.288 175.800 -0.057 0.000 1.082 264 F CA 1.497 59.483 58.000 -0.023 0.000 1.360 264 F CB -0.550 38.438 39.000 -0.021 0.000 1.041 264 F HN 0.103 nan 8.300 nan 0.000 0.512 265 K N 0.390 120.819 120.400 0.048 0.000 2.044 265 K HA -0.113 4.206 4.320 -0.003 0.000 0.204 265 K C 2.053 178.594 176.600 -0.097 0.000 1.049 265 K CA 1.072 57.239 56.287 -0.200 0.000 0.945 265 K CB -0.089 32.106 32.500 -0.508 0.000 0.724 265 K HN 0.058 nan 8.250 nan 0.000 0.440 266 I N 2.601 123.136 120.570 -0.059 0.000 2.264 266 I HA -0.265 3.904 4.170 -0.003 0.000 0.248 266 I C 2.331 178.426 176.117 -0.037 0.000 1.111 266 I CA 1.409 62.684 61.300 -0.042 0.000 1.382 266 I CB -0.902 37.076 38.000 -0.037 0.000 1.060 266 I HN 0.368 nan 8.210 nan 0.000 0.418 267 I N -1.933 118.614 120.570 -0.038 0.000 3.684 267 I HA 0.343 4.512 4.170 -0.003 0.000 0.304 267 I C 1.424 177.538 176.117 -0.005 0.000 1.278 267 I CA 0.779 62.062 61.300 -0.029 0.000 1.272 267 I CB -0.169 37.801 38.000 -0.050 0.000 1.029 267 I HN 0.293 nan 8.210 nan 0.000 0.458 268 G N 1.722 110.521 108.800 -0.001 0.000 2.176 268 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.232 268 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.232 268 G C 0.101 175.015 174.900 0.023 0.000 0.986 268 G CA -0.267 44.834 45.100 0.002 0.000 0.643 268 G HN 0.315 nan 8.290 nan 0.000 0.522 269 K N 1.646 122.091 120.400 0.075 0.000 2.081 269 K HA 0.223 4.542 4.320 -0.003 0.000 0.230 269 K C 1.440 178.060 176.600 0.033 0.000 1.199 269 K CA -0.122 56.217 56.287 0.086 0.000 1.130 269 K CB 0.485 33.132 32.500 0.244 0.000 1.386 269 K HN 0.420 nan 8.250 nan 0.000 0.280 270 E N 1.664 121.864 120.200 -0.000 0.000 2.035 270 E HA -0.222 4.127 4.350 -0.003 0.000 0.204 270 E C 0.972 177.539 176.600 -0.056 0.000 1.025 270 E CA 1.570 57.965 56.400 -0.008 0.000 0.835 270 E CB 0.132 29.831 29.700 -0.001 0.000 0.764 270 E HN 0.470 nan 8.360 nan 0.000 0.457 271 D N 0.572 120.915 120.400 -0.096 0.000 2.123 271 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 271 D C 2.054 178.210 176.300 -0.240 0.000 0.992 271 D CA 0.645 54.548 54.000 -0.162 0.000 0.833 271 D CB -0.204 40.510 40.800 -0.144 0.000 0.954 271 D HN 0.133 nan 8.370 nan 0.000 0.455 272 I N 1.084 121.497 120.570 -0.262 0.000 2.264 272 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 272 I C 2.374 178.202 176.117 -0.482 0.000 1.111 272 I CA 1.212 62.231 61.300 -0.469 0.000 1.382 272 I CB -1.280 36.269 38.000 -0.752 0.000 1.060 272 I HN 0.216 nan 8.210 nan 0.000 0.418 273 H N 1.910 120.756 119.070 -0.373 0.000 2.276 273 H HA -0.178 4.376 4.556 -0.003 0.000 0.301 273 H C 2.461 177.539 175.328 -0.416 0.000 1.073 273 H CA 2.041 57.905 56.048 -0.307 0.000 1.311 273 H CB -0.008 29.645 29.762 -0.182 0.000 1.379 273 H HN 0.182 nan 8.280 nan 0.000 0.494 274 R N 0.345 120.542 120.500 -0.506 0.000 2.113 274 R HA -0.166 4.172 4.340 -0.003 0.000 0.244 274 R C 2.706 178.652 176.300 -0.590 0.000 1.142 274 R CA 1.908 57.452 56.100 -0.926 0.000 0.953 274 R CB -0.471 29.343 30.300 -0.810 0.000 0.860 274 R HN 0.238 nan 8.270 nan 0.000 0.438 275 S N 0.404 115.844 115.700 -0.433 0.000 2.351 275 S HA -0.106 4.363 4.470 -0.003 0.000 0.220 275 S C 2.012 176.416 174.600 -0.326 0.000 1.035 275 S CA 1.504 59.504 58.200 -0.333 0.000 1.031 275 S CB -0.272 62.738 63.200 -0.317 0.000 0.928 275 S HN 0.426 nan 8.310 nan 0.000 0.433 276 L N 1.128 122.088 121.223 -0.439 0.000 2.265 276 L HA -0.036 4.302 4.340 -0.003 0.000 0.215 276 L C 2.324 179.010 176.870 -0.307 0.000 1.117 276 L CA 0.478 55.040 54.840 -0.463 0.000 0.782 276 L CB -0.496 41.110 42.059 -0.756 0.000 0.914 276 L HN 0.263 nan 8.230 nan 0.000 0.441 277 V N -0.039 119.678 119.914 -0.328 0.000 2.302 277 V HA -0.208 3.911 4.120 -0.003 0.000 0.243 277 V C 2.237 178.355 176.094 0.040 0.000 1.036 277 V CA 1.584 63.793 62.300 -0.152 0.000 1.020 277 V CB -0.342 31.387 31.823 -0.157 0.000 0.657 277 V HN 0.446 nan 8.190 nan 0.000 0.453 278 E N -0.228 120.008 120.200 0.060 0.000 2.267 278 E HA -0.270 4.078 4.350 -0.003 0.000 0.197 278 E C 2.076 178.743 176.600 0.113 0.000 0.998 278 E CA 1.248 57.796 56.400 0.246 0.000 0.830 278 E CB -0.003 29.762 29.700 0.109 0.000 0.751 278 E HN 0.681 nan 8.360 nan 0.000 0.491 279 E N 0.577 120.784 120.200 0.012 0.000 2.042 279 E HA -0.125 4.223 4.350 -0.003 0.000 0.189 279 E C 2.016 178.637 176.600 0.036 0.000 0.974 279 E CA 0.197 56.607 56.400 0.017 0.000 0.806 279 E CB 0.089 29.791 29.700 0.002 0.000 0.769 279 E HN 0.100 nan 8.360 nan 0.000 0.451 280 L N 1.053 122.304 121.223 0.048 0.000 2.191 280 L HA -0.122 4.216 4.340 -0.003 0.000 0.212 280 L C 2.081 178.951 176.870 -0.000 0.000 1.103 280 L CA 1.738 56.593 54.840 0.025 0.000 0.769 280 L CB -0.602 41.464 42.059 0.012 0.000 0.908 280 L HN 0.120 nan 8.230 nan 0.000 0.438 281 T N -0.350 114.182 114.554 -0.037 0.000 2.643 281 T HA -0.191 4.158 4.350 -0.003 0.000 0.264 281 T C 1.848 176.478 174.700 -0.116 0.000 1.045 281 T CA 1.856 63.861 62.100 -0.159 0.000 1.155 281 T CB -0.100 68.458 68.868 -0.515 0.000 0.863 281 T HN 0.342 nan 8.240 nan 0.000 0.420 282 K N 0.763 121.115 120.400 -0.080 0.000 2.020 282 K HA -0.060 4.258 4.320 -0.003 0.000 0.212 282 K C 2.257 178.861 176.600 0.006 0.000 1.050 282 K CA 1.204 57.474 56.287 -0.028 0.000 0.929 282 K CB -0.385 32.120 32.500 0.008 0.000 0.714 282 K HN 0.203 nan 8.250 nan 0.000 0.443 283 I N 1.236 121.817 120.570 0.017 0.000 2.361 283 I HA -0.240 3.928 4.170 -0.003 0.000 0.251 283 I C 1.604 177.768 176.117 0.077 0.000 1.133 283 I CA 1.671 62.992 61.300 0.036 0.000 1.413 283 I CB -0.360 37.653 38.000 0.022 0.000 1.073 283 I HN 0.060 nan 8.210 nan 0.000 0.424 284 S N 1.121 116.877 115.700 0.093 0.000 2.387 284 S HA -0.012 4.456 4.470 -0.003 0.000 0.226 284 S C 2.176 176.876 174.600 0.165 0.000 1.026 284 S CA 1.055 59.363 58.200 0.179 0.000 0.972 284 S CB -0.217 63.114 63.200 0.219 0.000 0.814 284 S HN 0.662 nan 8.310 nan 0.000 0.477 285 A N 2.309 125.177 122.820 0.081 0.000 1.841 285 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 285 A C 1.881 179.509 177.584 0.074 0.000 1.199 285 A CA 1.571 53.644 52.037 0.059 0.000 0.621 285 A CB -0.623 18.383 19.000 0.009 0.000 0.835 285 A HN 0.463 nan 8.150 nan 0.000 0.445 286 K N -0.347 120.087 120.400 0.056 0.000 2.520 286 K HA -0.115 4.204 4.320 -0.003 0.000 0.197 286 K C 0.748 177.388 176.600 0.067 0.000 1.044 286 K CA 1.102 57.419 56.287 0.049 0.000 0.938 286 K CB 0.017 32.537 32.500 0.032 0.000 0.767 286 K HN 0.385 nan 8.250 nan 0.000 0.481 287 E N 0.244 120.513 120.200 0.115 0.000 2.538 287 E HA 0.045 4.393 4.350 -0.003 0.000 0.207 287 E C -0.474 176.295 176.600 0.282 0.000 1.002 287 E CA 0.036 56.528 56.400 0.154 0.000 0.952 287 E CB 0.663 30.447 29.700 0.139 0.000 1.031 287 E HN 0.051 nan 8.360 nan 0.000 0.476 288 K N -0.005 120.525 120.400 0.218 0.000 3.162 288 K HA -0.181 4.137 4.320 -0.003 0.000 0.268 288 K C -0.535 176.200 176.600 0.225 0.000 1.062 288 K CA 0.568 56.958 56.287 0.172 0.000 0.769 288 K CB -2.054 30.514 32.500 0.113 0.000 1.274 288 K HN 0.057 nan 8.250 nan 0.000 0.478 289 F N -0.672 119.297 119.950 0.033 0.000 2.620 289 F HA 0.412 4.938 4.527 -0.002 0.000 0.320 289 F C 0.480 176.280 175.800 0.001 0.000 1.069 289 F CA -0.591 57.420 58.000 0.019 0.000 0.953 289 F CB 2.055 41.088 39.000 0.055 0.000 1.322 289 F HN -0.141 nan 8.300 nan 0.000 0.479 290 T N 3.655 118.279 114.554 0.116 0.000 2.963 290 T HA 0.332 4.680 4.350 -0.003 0.000 0.328 290 T C -2.599 172.158 174.700 0.095 0.000 1.048 290 T CA -1.135 61.005 62.100 0.065 0.000 1.033 290 T CB 0.939 69.801 68.868 -0.011 0.000 1.010 290 T HN 0.218 nan 8.240 nan 0.000 0.469 291 P HA 0.141 nan 4.420 nan 0.000 0.269 291 P C -2.639 174.737 177.300 0.128 0.000 1.211 291 P CA -0.962 62.255 63.100 0.194 0.000 0.781 291 P CB -0.315 31.501 31.700 0.192 0.000 0.877 292 P HA -0.111 nan 4.420 nan 0.000 0.270 292 P C 1.211 178.559 177.300 0.080 0.000 1.216 292 P CA 0.285 63.447 63.100 0.102 0.000 0.788 292 P CB 0.249 32.028 31.700 0.131 0.000 0.883 293 K N 1.481 121.908 120.400 0.046 0.000 2.152 293 K HA -0.234 4.084 4.320 -0.003 0.000 0.206 293 K C 1.770 178.369 176.600 -0.002 0.000 1.048 293 K CA 1.672 57.969 56.287 0.018 0.000 0.933 293 K CB -0.398 32.101 32.500 -0.002 0.000 0.721 293 K HN 0.455 nan 8.250 nan 0.000 0.447 294 E N 1.636 121.843 120.200 0.012 0.000 2.007 294 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 294 E C 2.040 178.687 176.600 0.078 0.000 0.999 294 E CA 1.690 58.069 56.400 -0.034 0.000 0.811 294 E CB -0.066 29.691 29.700 0.095 0.000 0.762 294 E HN 0.175 nan 8.360 nan 0.000 0.450 295 V N 1.254 121.313 119.914 0.242 0.000 2.231 295 V HA -0.317 3.801 4.120 -0.003 0.000 0.248 295 V C 2.578 178.834 176.094 0.271 0.000 1.054 295 V CA 2.433 64.926 62.300 0.322 0.000 1.015 295 V CB -1.126 30.828 31.823 0.217 0.000 0.638 295 V HN 0.432 nan 8.190 nan 0.000 0.444 296 T N -0.117 114.534 114.554 0.163 0.000 2.665 296 T HA -0.276 4.072 4.350 -0.003 0.000 0.268 296 T C 1.879 176.674 174.700 0.158 0.000 1.035 296 T CA 2.194 64.378 62.100 0.141 0.000 1.151 296 T CB -0.341 68.572 68.868 0.075 0.000 0.862 296 T HN 0.331 nan 8.240 nan 0.000 0.438 297 M N -0.495 119.135 119.600 0.049 0.000 2.086 297 M HA -0.084 4.394 4.480 -0.003 0.000 0.261 297 M C 2.130 178.420 176.300 -0.017 0.000 1.067 297 M CA 1.824 57.100 55.300 -0.040 0.000 1.116 297 M CB -0.572 31.918 32.600 -0.184 0.000 1.348 297 M HN 0.313 nan 8.290 nan 0.000 0.407 298 Y N -1.191 119.162 120.300 0.087 0.000 2.128 298 Y HA -0.343 4.205 4.550 -0.003 0.000 0.284 298 Y C 2.444 178.424 175.900 0.134 0.000 1.154 298 Y CA 1.723 59.842 58.100 0.030 0.000 1.149 298 Y CB -0.623 38.023 38.460 0.310 0.000 0.976 298 Y HN 0.162 nan 8.280 nan 0.000 0.505 299 Y N 1.475 121.980 120.300 0.342 0.000 2.006 299 Y HA -0.353 4.196 4.550 -0.003 0.000 0.266 299 Y C 2.450 178.457 175.900 0.179 0.000 1.133 299 Y CA 2.059 60.325 58.100 0.277 0.000 1.098 299 Y CB -0.561 37.999 38.460 0.166 0.000 0.969 299 Y HN 0.048 nan 8.280 nan 0.000 0.482 300 E N 0.130 120.469 120.200 0.232 0.000 2.208 300 E HA -0.311 4.038 4.350 -0.003 0.000 0.202 300 E C 1.871 178.458 176.600 -0.022 0.000 1.014 300 E CA 1.727 58.177 56.400 0.085 0.000 0.819 300 E CB -0.721 29.052 29.700 0.122 0.000 0.735 300 E HN 0.568 nan 8.360 nan 0.000 0.469 301 N N -0.335 118.340 118.700 -0.042 0.000 2.207 301 N HA -0.137 4.601 4.740 -0.003 0.000 0.182 301 N C 1.660 177.110 175.510 -0.100 0.000 1.020 301 N CA 0.929 53.916 53.050 -0.106 0.000 0.858 301 N CB -0.183 38.192 38.487 -0.187 0.000 0.991 301 N HN 0.053 nan 8.380 nan 0.000 0.427 302 Y N 0.677 120.958 120.300 -0.030 0.000 2.070 302 Y HA 0.007 4.556 4.550 -0.003 0.000 0.279 302 Y C 0.963 176.775 175.900 -0.147 0.000 1.134 302 Y CA 0.786 58.843 58.100 -0.071 0.000 1.113 302 Y CB -0.897 37.516 38.460 -0.078 0.000 0.981 302 Y HN -0.165 nan 8.280 nan 0.000 0.487 303 V N 0.798 120.644 119.914 -0.112 0.000 2.304 303 V HA 0.233 4.352 4.120 -0.003 0.000 0.239 303 V C 0.565 176.595 176.094 -0.106 0.000 1.201 303 V CA 1.025 63.209 62.300 -0.194 0.000 1.254 303 V CB -1.409 30.151 31.823 -0.438 0.000 1.335 303 V HN 0.538 nan 8.190 nan 0.000 0.491 304 A N 4.101 126.895 122.820 -0.043 0.000 1.595 304 A HA 0.178 4.497 4.320 -0.003 0.000 0.199 304 A C 0.994 178.576 177.584 -0.004 0.000 1.987 304 A CA 0.396 52.419 52.037 -0.024 0.000 1.632 304 A CB -0.124 18.862 19.000 -0.024 0.000 1.535 304 A HN 0.664 nan 8.150 nan 0.000 0.299 305 I N -2.386 118.192 120.570 0.012 0.000 3.874 305 I HA 0.503 4.672 4.170 -0.003 0.000 0.331 305 I C 0.629 176.770 176.117 0.040 0.000 1.489 305 I CA 0.846 62.162 61.300 0.028 0.000 1.187 305 I CB 0.629 38.650 38.000 0.035 0.000 1.150 305 I HN 0.484 nan 8.210 nan 0.000 0.412 306 E N 0.896 121.110 120.200 0.023 0.000 3.863 306 E HA 0.019 4.367 4.350 -0.003 0.000 0.197 306 E C 0.440 177.038 176.600 -0.004 0.000 1.299 306 E CA 0.489 56.899 56.400 0.016 0.000 1.522 306 E CB 0.544 30.247 29.700 0.006 0.000 1.732 306 E HN 0.389 nan 8.360 nan 0.000 0.560 307 N N 0.376 119.057 118.700 -0.031 0.000 3.371 307 N HA -0.186 4.553 4.740 -0.003 0.000 0.225 307 N C -0.313 175.154 175.510 -0.072 0.000 0.158 307 N CA 1.989 55.012 53.050 -0.045 0.000 3.732 307 N CB -1.442 37.029 38.487 -0.027 0.000 1.091 307 N HN 0.279 nan 8.380 nan 0.000 0.250 308 N N 2.331 120.988 118.700 -0.072 0.000 2.716 308 N HA 0.337 5.075 4.740 -0.003 0.000 0.253 308 N C -2.716 172.794 175.510 0.001 0.000 1.170 308 N CA -0.601 52.357 53.050 -0.153 0.000 0.807 308 N CB 2.220 40.501 38.487 -0.344 0.000 1.183 308 N HN 0.325 nan 8.380 nan 0.000 0.524 309 P HA 0.257 nan 4.420 nan 0.000 0.274 309 P C -0.064 177.332 177.300 0.161 0.000 1.231 309 P CA -0.417 62.720 63.100 0.061 0.000 0.790 309 P CB 1.459 33.135 31.700 -0.040 0.000 0.951 310 I N 3.643 124.215 120.570 0.004 0.000 2.452 310 I HA 0.122 4.290 4.170 -0.003 0.000 0.287 310 I C -1.506 174.463 176.117 -0.246 0.000 1.079 310 I CA -2.483 58.685 61.300 -0.219 0.000 1.387 310 I CB -0.234 37.526 38.000 -0.401 0.000 1.404 310 I HN 0.243 nan 8.210 nan 0.000 0.522 311 P HA 0.035 nan 4.420 nan 0.000 0.262 311 P C -0.154 176.987 177.300 -0.264 0.000 1.199 311 P CA -0.288 62.700 63.100 -0.186 0.000 0.763 311 P CB 0.179 31.815 31.700 -0.107 0.000 0.790 312 E N 4.031 124.111 120.200 -0.200 0.000 2.765 312 E HA 0.001 4.350 4.350 -0.003 0.000 0.256 312 E C -0.713 175.787 176.600 -0.167 0.000 0.935 312 E CA 0.229 56.520 56.400 -0.182 0.000 0.954 312 E CB -0.100 29.518 29.700 -0.135 0.000 0.908 312 E HN 0.389 nan 8.360 nan 0.000 0.500 313 I N 3.091 123.552 120.570 -0.182 0.000 2.378 313 I HA 0.258 4.427 4.170 -0.003 0.000 0.291 313 I C 0.022 176.095 176.117 -0.074 0.000 0.992 313 I CA -1.184 60.033 61.300 -0.137 0.000 1.154 313 I CB 1.595 39.478 38.000 -0.196 0.000 1.315 313 I HN 0.495 nan 8.210 nan 0.000 0.448 314 K N 5.471 125.858 120.400 -0.023 0.000 2.156 314 K HA 0.471 4.789 4.320 -0.003 0.000 0.271 314 K C -0.672 175.928 176.600 0.001 0.000 0.995 314 K CA -0.221 56.061 56.287 -0.008 0.000 0.890 314 K CB 1.136 33.656 32.500 0.033 0.000 1.073 314 K HN 0.493 nan 8.250 nan 0.000 0.454 315 E N 0.000 120.195 120.200 -0.008 0.000 2.725 315 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 315 E CA 0.000 56.403 56.400 0.005 0.000 0.976 315 E CB 0.000 29.700 29.700 0.000 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440