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_C 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 PPKE 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 0.000 176.019 176.300 -0.468 0.000 1.140 1 M CA 0.000 55.073 55.300 -0.379 0.000 0.988 1 M CB 0.000 32.253 32.600 -0.579 0.000 1.302 2 F N 2.509 122.449 119.950 -0.017 0.000 2.449 2 F HA 0.459 4.983 4.527 -0.006 0.000 0.342 2 F C 0.080 175.861 175.800 -0.032 0.000 1.127 2 F CA -0.800 57.186 58.000 -0.024 0.000 0.975 2 F CB 1.315 40.299 39.000 -0.027 0.000 1.146 2 F HN -0.187 nan 8.300 nan 0.000 0.444 3 K N 4.153 124.644 120.400 0.152 0.000 2.686 3 K HA 0.174 4.491 4.320 -0.005 0.000 0.244 3 K C 1.199 177.822 176.600 0.038 0.000 1.262 3 K CA 0.283 56.607 56.287 0.062 0.000 1.199 3 K CB -0.815 31.707 32.500 0.037 0.000 1.428 3 K HN 0.663 nan 8.250 nan 0.000 0.247 4 I N -0.393 120.202 120.570 0.041 0.000 2.252 4 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 4 I C 2.246 178.335 176.117 -0.047 0.000 1.102 4 I CA 1.421 62.715 61.300 -0.011 0.000 1.385 4 I CB -0.327 37.670 38.000 -0.006 0.000 1.064 4 I HN 0.612 nan 8.210 nan 0.000 0.414 5 G N -0.023 108.742 108.800 -0.059 0.000 2.446 5 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.217 5 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.217 5 G C 1.769 176.612 174.900 -0.095 0.000 1.168 5 G CA 1.173 46.202 45.100 -0.117 0.000 0.771 5 G HN 0.407 nan 8.290 nan 0.000 0.551 6 S N -0.211 115.456 115.700 -0.055 0.000 2.365 6 S HA -0.169 4.298 4.470 -0.005 0.000 0.225 6 S C 2.492 177.069 174.600 -0.038 0.000 1.039 6 S CA 1.964 60.142 58.200 -0.038 0.000 1.033 6 S CB -0.381 62.808 63.200 -0.018 0.000 0.887 6 S HN 0.157 nan 8.310 nan 0.000 0.447 7 V N 2.431 122.320 119.914 -0.041 0.000 2.295 7 V HA -0.116 4.000 4.120 -0.005 0.000 0.246 7 V C 2.563 178.625 176.094 -0.053 0.000 1.049 7 V CA 1.434 63.707 62.300 -0.044 0.000 1.024 7 V CB -0.767 31.024 31.823 -0.053 0.000 0.648 7 V HN 0.424 nan 8.190 nan 0.000 0.447 8 L N 0.230 121.409 121.223 -0.074 0.000 2.013 8 L HA -0.246 4.091 4.340 -0.005 0.000 0.212 8 L C 2.434 179.271 176.870 -0.056 0.000 1.073 8 L CA 2.300 57.087 54.840 -0.087 0.000 0.753 8 L CB -1.396 40.560 42.059 -0.172 0.000 0.890 8 L HN 0.427 nan 8.230 nan 0.000 0.432 9 K N -0.751 119.620 120.400 -0.048 0.000 2.009 9 K HA -0.232 4.084 4.320 -0.005 0.000 0.210 9 K C 2.188 178.787 176.600 -0.001 0.000 1.049 9 K CA 1.402 57.686 56.287 -0.005 0.000 0.929 9 K CB -0.121 32.376 32.500 -0.007 0.000 0.714 9 K HN 0.210 nan 8.250 nan 0.000 0.440 10 Q N 0.993 120.786 119.800 -0.012 0.000 2.045 10 Q HA -0.214 4.123 4.340 -0.005 0.000 0.206 10 Q C 2.059 178.056 176.000 -0.006 0.000 0.991 10 Q CA 2.128 57.927 55.803 -0.007 0.000 0.851 10 Q CB -0.250 28.481 28.738 -0.012 0.000 0.911 10 Q HN 0.480 nan 8.270 nan 0.000 0.418 11 I N 0.032 120.591 120.570 -0.019 0.000 2.252 11 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 11 I C 2.834 178.938 176.117 -0.021 0.000 1.102 11 I CA 1.233 62.518 61.300 -0.025 0.000 1.385 11 I CB -0.447 37.526 38.000 -0.046 0.000 1.064 11 I HN 0.211 nan 8.210 nan 0.000 0.414 12 R N 1.144 121.629 120.500 -0.025 0.000 2.080 12 R HA -0.226 4.110 4.340 -0.005 0.000 0.236 12 R C 2.315 178.647 176.300 0.053 0.000 1.137 12 R CA 1.857 57.956 56.100 -0.001 0.000 0.943 12 R CB -0.177 30.136 30.300 0.022 0.000 0.846 12 R HN 0.429 nan 8.270 nan 0.000 0.431 13 Q N -0.354 119.465 119.800 0.032 0.000 2.119 13 Q HA -0.148 4.189 4.340 -0.005 0.000 0.201 13 Q C 2.021 178.033 176.000 0.021 0.000 0.972 13 Q CA 0.962 56.779 55.803 0.023 0.000 0.847 13 Q CB -0.012 28.739 28.738 0.021 0.000 0.903 13 Q HN 0.351 nan 8.270 nan 0.000 0.433 14 E N 0.679 120.894 120.200 0.025 0.000 2.106 14 E HA -0.128 4.219 4.350 -0.005 0.000 0.192 14 E C 1.584 178.212 176.600 0.046 0.000 0.984 14 E CA 0.725 57.140 56.400 0.025 0.000 0.806 14 E CB 0.177 29.888 29.700 0.019 0.000 0.750 14 E HN 0.197 nan 8.360 nan 0.000 0.458 15 L N 1.557 122.833 121.223 0.088 0.000 2.610 15 L HA 0.025 4.362 4.340 -0.005 0.000 0.232 15 L C 0.426 177.405 176.870 0.181 0.000 1.149 15 L CA 0.654 55.604 54.840 0.183 0.000 0.872 15 L CB -0.659 41.563 42.059 0.272 0.000 0.992 15 L HN 0.120 nan 8.230 nan 0.000 0.447 16 N N -2.101 116.641 118.700 0.070 0.000 2.800 16 N HA -0.269 4.468 4.740 -0.005 0.000 0.250 16 N C -0.342 175.049 175.510 -0.198 0.000 1.078 16 N CA 0.615 53.618 53.050 -0.079 0.000 0.804 16 N CB -1.440 36.980 38.487 -0.112 0.000 1.135 16 N HN 0.254 nan 8.380 nan 0.000 0.565 17 Y N 0.670 120.855 120.300 -0.192 0.000 2.301 17 Y HA 0.275 4.822 4.550 -0.005 0.000 0.328 17 Y C 1.542 177.283 175.900 -0.264 0.000 1.242 17 Y CA 0.159 58.144 58.100 -0.192 0.000 1.323 17 Y CB 0.580 38.992 38.460 -0.080 0.000 1.266 17 Y HN 0.037 nan 8.280 nan 0.000 0.527 18 H N 1.662 120.795 119.070 0.104 0.000 2.479 18 H HA 0.156 4.709 4.556 -0.005 0.000 0.335 18 H C 0.618 175.953 175.328 0.011 0.000 1.142 18 H CA -0.357 55.718 56.048 0.046 0.000 1.234 18 H CB 1.581 31.347 29.762 0.006 0.000 1.503 18 H HN 0.789 nan 8.280 nan 0.000 0.510 19 Q N 1.108 120.996 119.800 0.148 0.000 2.156 19 Q HA -0.209 4.127 4.340 -0.005 0.000 0.211 19 Q C 1.863 177.780 176.000 -0.139 0.000 0.995 19 Q CA 1.799 57.604 55.803 0.004 0.000 0.877 19 Q CB -0.088 28.731 28.738 0.135 0.000 0.920 19 Q HN 0.499 nan 8.270 nan 0.000 0.416 20 I N 1.636 122.141 120.570 -0.108 0.000 2.315 20 I HA -0.270 3.897 4.170 -0.005 0.000 0.251 20 I C 1.356 177.179 176.117 -0.490 0.000 1.125 20 I CA 1.645 62.600 61.300 -0.575 0.000 1.392 20 I CB -0.257 37.611 38.000 -0.219 0.000 1.065 20 I HN 0.145 nan 8.210 nan 0.000 0.424 21 D N -0.181 120.118 120.400 -0.168 0.000 2.310 21 D HA -0.111 4.526 4.640 -0.005 0.000 0.212 21 D C 1.932 178.201 176.300 -0.051 0.000 0.965 21 D CA 0.829 54.809 54.000 -0.033 0.000 0.879 21 D CB 0.279 41.193 40.800 0.190 0.000 0.921 21 D HN 0.319 nan 8.370 nan 0.000 0.510 22 L N -0.334 120.785 121.223 -0.174 0.000 2.379 22 L HA -0.037 4.300 4.340 -0.005 0.000 0.190 22 L C 2.435 179.366 176.870 0.102 0.000 1.111 22 L CA 0.826 55.647 54.840 -0.032 0.000 0.820 22 L CB -1.674 40.277 42.059 -0.179 0.000 1.046 22 L HN 0.109 nan 8.230 nan 0.000 0.485 23 Y N 0.749 120.954 120.300 -0.158 0.000 2.439 23 Y HA 0.037 4.583 4.550 -0.006 0.000 0.292 23 Y C 1.632 177.584 175.900 0.086 0.000 1.130 23 Y CA -0.053 58.102 58.100 0.091 0.000 1.254 23 Y CB -1.302 37.127 38.460 -0.053 0.000 1.000 23 Y HN 0.181 nan 8.280 nan 0.000 0.554 24 S N 0.838 116.207 115.700 -0.551 0.000 2.571 24 S HA 0.384 4.850 4.470 -0.005 0.000 0.297 24 S C 1.249 175.813 174.600 -0.060 0.000 1.234 24 S CA 0.111 58.136 58.200 -0.293 0.000 1.120 24 S CB -0.013 62.969 63.200 -0.364 0.000 0.923 24 S HN 1.315 nan 8.310 nan 0.000 0.504 25 G N 3.263 112.076 108.800 0.021 0.000 2.254 25 G HA2 -0.239 3.717 3.960 -0.005 0.000 0.225 25 G HA3 -0.239 3.717 3.960 -0.005 0.000 0.225 25 G C 0.526 175.456 174.900 0.049 0.000 1.003 25 G CA 0.271 45.388 45.100 0.028 0.000 0.622 25 G HN 0.617 nan 8.290 nan 0.000 0.507 26 I N 0.727 121.353 120.570 0.093 0.000 2.681 26 I HA 0.418 4.585 4.170 -0.005 0.000 0.247 26 I C 1.631 177.839 176.117 0.151 0.000 1.091 26 I CA 2.054 63.408 61.300 0.090 0.000 1.442 26 I CB -0.951 37.098 38.000 0.081 0.000 1.219 26 I HN 0.591 nan 8.210 nan 0.000 0.451 27 M N -0.697 119.069 119.600 0.276 0.000 3.079 27 M HA 0.498 4.975 4.480 -0.005 0.000 0.277 27 M C -0.346 176.135 176.300 0.302 0.000 1.317 27 M CA -0.858 54.602 55.300 0.266 0.000 0.793 27 M CB 1.976 34.756 32.600 0.300 0.000 1.690 27 M HN -0.034 nan 8.290 nan 0.000 0.451 28 S N -0.177 115.628 115.700 0.174 0.000 2.565 28 S HA 0.275 4.742 4.470 -0.005 0.000 0.274 28 S C 0.540 175.037 174.600 -0.171 0.000 1.309 28 S CA -0.570 57.669 58.200 0.064 0.000 1.043 28 S CB 1.544 64.763 63.200 0.031 0.000 0.939 28 S HN 0.916 nan 8.310 nan 0.000 0.504 29 K N 1.769 121.831 120.400 -0.563 0.000 2.160 29 K HA -0.186 4.131 4.320 -0.005 0.000 0.206 29 K C 2.106 178.474 176.600 -0.387 0.000 1.047 29 K CA 1.832 57.469 56.287 -1.083 0.000 0.930 29 K CB -0.477 31.489 32.500 -0.890 0.000 0.720 29 K HN 0.821 nan 8.250 nan 0.000 0.450 30 S N -0.261 115.326 115.700 -0.188 0.000 2.357 30 S HA -0.106 4.361 4.470 -0.005 0.000 0.221 30 S C 2.017 176.593 174.600 -0.040 0.000 1.031 30 S CA 1.039 59.189 58.200 -0.084 0.000 0.982 30 S CB -0.482 62.689 63.200 -0.049 0.000 0.853 30 S HN 0.171 nan 8.310 nan 0.000 0.458 31 V N 0.649 120.555 119.914 -0.015 0.000 2.515 31 V HA -0.067 4.049 4.120 -0.005 0.000 0.250 31 V C 2.124 178.241 176.094 0.040 0.000 1.058 31 V CA 1.832 64.145 62.300 0.021 0.000 1.064 31 V CB -0.823 31.030 31.823 0.051 0.000 0.675 31 V HN 0.660 nan 8.190 nan 0.000 0.461 32 Y N 0.778 121.040 120.300 -0.063 0.000 2.200 32 Y HA -0.171 4.376 4.550 -0.005 0.000 0.290 32 Y C 2.126 177.982 175.900 -0.075 0.000 1.137 32 Y CA 2.204 60.281 58.100 -0.038 0.000 1.163 32 Y CB -0.197 38.233 38.460 -0.049 0.000 0.988 32 Y HN 0.292 nan 8.280 nan 0.000 0.518 33 I N 0.236 120.856 120.570 0.083 0.000 2.567 33 I HA -0.299 3.867 4.170 -0.005 0.000 0.257 33 I C 2.004 178.081 176.117 -0.067 0.000 1.184 33 I CA 1.449 62.762 61.300 0.022 0.000 1.451 33 I CB -0.364 37.649 38.000 0.022 0.000 1.089 33 I HN 0.233 nan 8.210 nan 0.000 0.441 34 K N 0.201 120.560 120.400 -0.067 0.000 2.167 34 K HA -0.043 4.273 4.320 -0.005 0.000 0.203 34 K C 2.064 178.604 176.600 -0.100 0.000 1.052 34 K CA 0.832 57.081 56.287 -0.063 0.000 0.956 34 K CB -0.022 32.458 32.500 -0.034 0.000 0.735 34 K HN 0.114 nan 8.250 nan 0.000 0.451 35 V N 1.577 121.390 119.914 -0.168 0.000 2.255 35 V HA -0.199 3.918 4.120 -0.005 0.000 0.243 35 V C 2.067 178.002 176.094 -0.266 0.000 1.038 35 V CA 1.661 63.837 62.300 -0.207 0.000 1.008 35 V CB -0.287 31.370 31.823 -0.276 0.000 0.645 35 V HN 0.337 nan 8.190 nan 0.000 0.449 36 E N -0.168 119.770 120.200 -0.436 0.000 2.455 36 E HA -0.144 4.203 4.350 -0.005 0.000 0.202 36 E C 1.711 178.218 176.600 -0.155 0.000 1.045 36 E CA 0.817 57.017 56.400 -0.333 0.000 0.872 36 E CB -0.058 29.429 29.700 -0.355 0.000 0.792 36 E HN 0.594 nan 8.360 nan 0.000 0.542 37 A N 0.337 123.083 122.820 -0.123 0.000 2.348 37 A HA 0.061 4.378 4.320 -0.005 0.000 0.224 37 A C 0.130 177.681 177.584 -0.056 0.000 1.227 37 A CA 0.193 52.189 52.037 -0.068 0.000 0.885 37 A CB 0.502 19.471 19.000 -0.051 0.000 0.933 37 A HN 0.281 nan 8.150 nan 0.000 0.506 38 D N -0.112 120.249 120.400 -0.065 0.000 2.800 38 D HA -0.152 4.485 4.640 -0.005 0.000 0.232 38 D C 1.040 177.319 176.300 -0.035 0.000 1.137 38 D CA 1.265 55.239 54.000 -0.043 0.000 0.718 38 D CB -1.452 39.330 40.800 -0.030 0.000 1.084 38 D HN 0.691 nan 8.370 nan 0.000 0.432 39 S N -1.644 114.033 115.700 -0.038 0.000 2.613 39 S HA 0.101 4.568 4.470 -0.005 0.000 0.235 39 S C 0.867 175.453 174.600 -0.024 0.000 1.073 39 S CA -0.293 57.890 58.200 -0.029 0.000 0.899 39 S CB 1.454 64.638 63.200 -0.028 0.000 0.818 39 S HN 0.226 nan 8.310 nan 0.000 0.484 40 R N 2.076 122.559 120.500 -0.028 0.000 2.445 40 R HA 0.554 4.891 4.340 -0.005 0.000 0.308 40 R C -3.100 173.195 176.300 -0.007 0.000 0.961 40 R CA -2.169 53.922 56.100 -0.015 0.000 0.862 40 R CB 1.113 31.405 30.300 -0.013 0.000 1.144 40 R HN 0.159 nan 8.270 nan 0.000 0.447 41 P HA 0.075 nan 4.420 nan 0.000 0.269 41 P C -0.796 176.524 177.300 0.033 0.000 1.215 41 P CA -0.032 63.079 63.100 0.018 0.000 0.780 41 P CB 0.599 32.310 31.700 0.019 0.000 0.898 42 I N 0.560 121.160 120.570 0.049 0.000 2.498 42 I HA 0.340 4.506 4.170 -0.005 0.000 0.290 42 I C -0.093 176.065 176.117 0.069 0.000 1.032 42 I CA -0.702 60.644 61.300 0.076 0.000 1.073 42 I CB 1.566 39.630 38.000 0.106 0.000 1.251 42 I HN 0.392 nan 8.210 nan 0.000 0.426 43 S N 5.568 121.302 115.700 0.057 0.000 2.603 43 S HA 0.136 4.603 4.470 -0.005 0.000 0.268 43 S C 1.336 175.972 174.600 0.059 0.000 1.317 43 S CA -0.151 58.075 58.200 0.044 0.000 1.012 43 S CB 1.717 64.928 63.200 0.018 0.000 0.926 43 S HN 0.834 nan 8.310 nan 0.000 0.539 44 V N -0.344 119.612 119.914 0.071 0.000 2.490 44 V HA -0.096 4.021 4.120 -0.005 0.000 0.250 44 V C 2.263 178.393 176.094 0.060 0.000 1.061 44 V CA 2.368 64.746 62.300 0.130 0.000 1.064 44 V CB -1.284 30.603 31.823 0.107 0.000 0.670 44 V HN 0.953 nan 8.190 nan 0.000 0.461 45 E N 1.194 121.385 120.200 -0.015 0.000 2.031 45 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 45 E C 2.124 178.656 176.600 -0.113 0.000 0.994 45 E CA 2.206 58.563 56.400 -0.071 0.000 0.800 45 E CB -0.485 29.176 29.700 -0.066 0.000 0.752 45 E HN 0.810 nan 8.360 nan 0.000 0.447 46 E N -0.181 119.943 120.200 -0.126 0.000 2.038 46 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 46 E C 2.131 178.493 176.600 -0.395 0.000 1.000 46 E CA 1.285 57.493 56.400 -0.320 0.000 0.803 46 E CB -0.347 29.254 29.700 -0.166 0.000 0.750 46 E HN 0.182 nan 8.360 nan 0.000 0.448 47 L N 1.095 122.310 121.223 -0.014 0.000 2.079 47 L HA -0.208 4.129 4.340 -0.005 0.000 0.210 47 L C 2.396 179.402 176.870 0.226 0.000 1.081 47 L CA 1.842 56.796 54.840 0.190 0.000 0.752 47 L CB -0.658 41.517 42.059 0.193 0.000 0.896 47 L HN 0.011 nan 8.230 nan 0.000 0.433 48 S N -0.941 114.863 115.700 0.174 0.000 2.370 48 S HA -0.237 4.230 4.470 -0.005 0.000 0.226 48 S C 2.061 176.661 174.600 0.001 0.000 1.033 48 S CA 1.711 59.947 58.200 0.059 0.000 1.011 48 S CB -0.166 62.929 63.200 -0.175 0.000 0.852 48 S HN 0.585 nan 8.310 nan 0.000 0.457 49 K N -0.403 119.927 120.400 -0.116 0.000 2.062 49 K HA 0.022 4.339 4.320 -0.005 0.000 0.205 49 K C 1.761 178.347 176.600 -0.023 0.000 1.051 49 K CA 1.309 57.517 56.287 -0.133 0.000 0.941 49 K CB -0.318 32.028 32.500 -0.258 0.000 0.719 49 K HN 0.350 nan 8.250 nan 0.000 0.440 50 F N 1.234 121.226 119.950 0.069 0.000 2.171 50 F HA -0.162 4.362 4.527 -0.005 0.000 0.300 50 F C 2.758 178.568 175.800 0.017 0.000 1.090 50 F CA 0.911 58.946 58.000 0.058 0.000 1.293 50 F CB -1.088 37.965 39.000 0.088 0.000 1.013 50 F HN 0.001 nan 8.300 nan 0.000 0.486 51 S N -0.366 115.468 115.700 0.222 0.000 2.368 51 S HA -0.255 4.212 4.470 -0.005 0.000 0.225 51 S C 2.155 176.805 174.600 0.084 0.000 1.030 51 S CA 1.670 59.955 58.200 0.142 0.000 0.999 51 S CB -0.371 62.964 63.200 0.224 0.000 0.844 51 S HN 0.525 nan 8.310 nan 0.000 0.459 52 E N 0.052 120.295 120.200 0.073 0.000 2.106 52 E HA -0.102 4.244 4.350 -0.005 0.000 0.192 52 E C 2.377 178.993 176.600 0.028 0.000 0.984 52 E CA 0.732 57.156 56.400 0.040 0.000 0.806 52 E CB -0.008 29.705 29.700 0.021 0.000 0.750 52 E HN 0.486 nan 8.360 nan 0.000 0.458 53 R N -0.076 120.447 120.500 0.038 0.000 2.073 53 R HA -0.039 4.297 4.340 -0.005 0.000 0.229 53 R C 2.508 178.709 176.300 -0.165 0.000 1.120 53 R CA 0.941 57.044 56.100 0.005 0.000 0.967 53 R CB -0.168 30.173 30.300 0.068 0.000 0.862 53 R HN 0.243 nan 8.270 nan 0.000 0.436 54 L N -0.663 120.445 121.223 -0.191 0.000 2.141 54 L HA -0.004 4.333 4.340 -0.005 0.000 0.209 54 L C 1.407 178.144 176.870 -0.221 0.000 1.094 54 L CA 1.140 55.763 54.840 -0.362 0.000 0.763 54 L CB -0.258 41.684 42.059 -0.194 0.000 0.908 54 L HN 0.557 nan 8.230 nan 0.000 0.437 55 G N -0.327 108.428 108.800 -0.075 0.000 2.141 55 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.242 55 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.242 55 G C 0.021 174.924 174.900 0.006 0.000 0.982 55 G CA 0.052 45.147 45.100 -0.009 0.000 0.662 55 G HN 0.126 nan 8.290 nan 0.000 0.527 56 V N 1.133 121.045 119.914 -0.002 0.000 2.581 56 V HA 0.468 4.584 4.120 -0.005 0.000 0.303 56 V C 0.842 176.963 176.094 0.045 0.000 1.041 56 V CA -1.204 61.104 62.300 0.014 0.000 0.907 56 V CB 1.804 33.621 31.823 -0.010 0.000 0.994 56 V HN 0.427 nan 8.190 nan 0.000 0.442 57 N N 2.127 120.867 118.700 0.066 0.000 2.357 57 N HA -0.099 4.638 4.740 -0.005 0.000 0.257 57 N C 0.844 176.425 175.510 0.118 0.000 1.250 57 N CA 0.385 53.508 53.050 0.122 0.000 0.862 57 N CB 0.410 38.981 38.487 0.141 0.000 1.066 57 N HN 0.694 nan 8.380 nan 0.000 0.468 58 F N 5.164 125.106 119.950 -0.013 0.000 2.043 58 F HA -0.207 4.317 4.527 -0.006 0.000 0.297 58 F C 1.443 177.135 175.800 -0.181 0.000 1.121 58 F CA 1.662 59.570 58.000 -0.153 0.000 1.199 58 F CB -0.403 38.403 39.000 -0.323 0.000 0.968 58 F HN 0.565 nan 8.300 nan 0.000 0.478 59 F N 0.783 120.804 119.950 0.118 0.000 2.216 59 F HA -0.142 4.382 4.527 -0.005 0.000 0.300 59 F C 2.555 178.299 175.800 -0.093 0.000 1.085 59 F CA 1.659 59.654 58.000 -0.008 0.000 1.326 59 F CB -0.930 38.133 39.000 0.107 0.000 1.027 59 F HN 0.159 nan 8.300 nan 0.000 0.497 60 E N 0.898 121.162 120.200 0.107 0.000 2.072 60 E HA -0.183 4.164 4.350 -0.005 0.000 0.191 60 E C 2.262 178.829 176.600 -0.055 0.000 0.985 60 E CA 1.245 57.663 56.400 0.031 0.000 0.801 60 E CB -0.192 29.532 29.700 0.039 0.000 0.750 60 E HN 0.412 nan 8.360 nan 0.000 0.452 61 I N 1.027 121.526 120.570 -0.118 0.000 2.127 61 I HA -0.325 3.842 4.170 -0.005 0.000 0.241 61 I C 2.509 178.496 176.117 -0.217 0.000 1.075 61 I CA 1.024 62.225 61.300 -0.166 0.000 1.334 61 I CB -0.347 37.525 38.000 -0.213 0.000 1.040 61 I HN 0.232 nan 8.210 nan 0.000 0.405 62 L N 0.384 121.408 121.223 -0.332 0.000 2.013 62 L HA -0.273 4.064 4.340 -0.005 0.000 0.212 62 L C 2.286 179.015 176.870 -0.236 0.000 1.073 62 L CA 1.844 56.483 54.840 -0.335 0.000 0.753 62 L CB -0.865 40.964 42.059 -0.384 0.000 0.890 62 L HN 0.312 nan 8.230 nan 0.000 0.432 63 N N 0.017 118.633 118.700 -0.140 0.000 2.043 63 N HA -0.178 4.559 4.740 -0.005 0.000 0.193 63 N C 1.847 177.304 175.510 -0.089 0.000 1.037 63 N CA 1.315 54.309 53.050 -0.094 0.000 0.851 63 N CB -0.168 38.300 38.487 -0.031 0.000 1.027 63 N HN 0.168 nan 8.380 nan 0.000 0.422 64 R N 0.089 120.544 120.500 -0.075 0.000 2.159 64 R HA -0.006 4.330 4.340 -0.005 0.000 0.237 64 R C 1.851 178.118 176.300 -0.055 0.000 1.131 64 R CA 1.117 57.185 56.100 -0.054 0.000 0.982 64 R CB -0.260 30.012 30.300 -0.048 0.000 0.868 64 R HN 0.222 nan 8.270 nan 0.000 0.453 65 A N -0.292 122.472 122.820 -0.093 0.000 2.168 65 A HA 0.103 4.420 4.320 -0.005 0.000 0.215 65 A C 1.546 179.115 177.584 -0.024 0.000 1.152 65 A CA 1.267 53.264 52.037 -0.068 0.000 0.716 65 A CB -0.030 18.898 19.000 -0.120 0.000 0.794 65 A HN 0.487 nan 8.150 nan 0.000 0.465 66 G N -2.340 106.417 108.800 -0.072 0.000 2.260 66 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.179 66 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.179 66 G C 0.629 175.464 174.900 -0.107 0.000 1.002 66 G CA 0.172 45.276 45.100 0.006 0.000 0.677 66 G HN 0.294 nan 8.290 nan 0.000 0.486 67 M N 1.894 121.274 119.600 -0.367 0.000 2.581 67 M HA 0.168 4.645 4.480 -0.005 0.000 0.224 67 M C 1.595 177.804 176.300 -0.152 0.000 1.171 67 M CA 0.509 55.570 55.300 -0.399 0.000 0.993 67 M CB -0.114 32.116 32.600 -0.616 0.000 1.685 67 M HN 0.384 nan 8.290 nan 0.000 0.479 68 N N 0.213 118.860 118.700 -0.089 0.000 2.322 68 N HA 0.001 4.737 4.740 -0.005 0.000 0.216 68 N C -0.409 175.096 175.510 -0.009 0.000 1.144 68 N CA 0.263 53.291 53.050 -0.037 0.000 0.830 68 N CB 0.359 38.829 38.487 -0.029 0.000 1.034 68 N HN 0.051 nan 8.380 nan 0.000 0.484 69 T N -0.138 114.417 114.554 0.002 0.000 3.483 69 T HA 0.130 4.477 4.350 -0.005 0.000 0.329 69 T C -0.910 173.816 174.700 0.042 0.000 1.014 69 T CA -0.671 61.444 62.100 0.025 0.000 1.056 69 T CB 0.671 69.559 68.868 0.035 0.000 1.090 69 T HN -0.115 nan 8.240 nan 0.000 0.460 70 K N 3.188 123.611 120.400 0.039 0.000 2.989 70 K HA 0.196 4.513 4.320 -0.005 0.000 0.264 70 K C 0.813 177.443 176.600 0.051 0.000 1.228 70 K CA 0.011 56.327 56.287 0.048 0.000 1.186 70 K CB -0.102 32.423 32.500 0.042 0.000 1.409 70 K HN 0.515 nan 8.250 nan 0.000 0.271 71 S N -0.339 115.399 115.700 0.064 0.000 3.009 71 S HA 0.000 4.467 4.470 -0.005 0.000 0.254 71 S C 1.189 175.837 174.600 0.080 0.000 1.004 71 S CA 0.014 58.251 58.200 0.061 0.000 1.119 71 S CB 0.087 63.318 63.200 0.052 0.000 1.075 71 S HN 0.181 nan 8.310 nan 0.000 0.618 72 V N 0.853 120.836 119.914 0.115 0.000 2.591 72 V HA 0.245 4.362 4.120 -0.005 0.000 0.249 72 V C 0.394 176.546 176.094 0.096 0.000 1.053 72 V CA 1.175 63.574 62.300 0.165 0.000 1.068 72 V CB -1.147 30.882 31.823 0.342 0.000 0.689 72 V HN 0.677 nan 8.190 nan 0.000 0.462 73 N N -1.133 117.615 118.700 0.079 0.000 2.577 73 N HA 0.360 5.097 4.740 -0.005 0.000 0.285 73 N C 0.543 176.073 175.510 0.033 0.000 1.309 73 N CA -0.257 52.822 53.050 0.049 0.000 0.798 73 N CB 1.239 39.757 38.487 0.052 0.000 1.463 73 N HN 0.055 nan 8.380 nan 0.000 0.518 74 E N 0.077 120.296 120.200 0.031 0.000 2.037 74 E HA -0.318 4.028 4.350 -0.005 0.000 0.214 74 E C 1.372 177.963 176.600 -0.014 0.000 1.041 74 E CA 3.497 59.918 56.400 0.035 0.000 0.872 74 E CB -1.132 28.615 29.700 0.079 0.000 0.785 74 E HN 0.806 nan 8.360 nan 0.000 0.476 75 T N -2.236 112.252 114.554 -0.111 0.000 2.714 75 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 75 T C 2.000 176.659 174.700 -0.069 0.000 1.036 75 T CA 1.852 63.827 62.100 -0.209 0.000 1.148 75 T CB -1.489 67.224 68.868 -0.259 0.000 0.856 75 T HN 0.342 nan 8.240 nan 0.000 0.462 76 G N 2.064 110.854 108.800 -0.016 0.000 2.459 76 G HA2 -0.212 3.744 3.960 -0.005 0.000 0.217 76 G HA3 -0.212 3.744 3.960 -0.005 0.000 0.217 76 G C 1.657 176.574 174.900 0.028 0.000 1.183 76 G CA 0.918 46.029 45.100 0.017 0.000 0.776 76 G HN 0.592 nan 8.290 nan 0.000 0.552 77 K N 0.336 120.757 120.400 0.034 0.000 2.063 77 K HA -0.083 4.234 4.320 -0.005 0.000 0.208 77 K C 2.398 179.034 176.600 0.061 0.000 1.048 77 K CA 1.261 57.577 56.287 0.047 0.000 0.928 77 K CB -0.130 32.400 32.500 0.051 0.000 0.713 77 K HN 0.220 nan 8.250 nan 0.000 0.442 78 E N 1.270 121.509 120.200 0.066 0.000 2.118 78 E HA -0.176 4.171 4.350 -0.005 0.000 0.195 78 E C 1.830 178.496 176.600 0.111 0.000 0.992 78 E CA 1.276 57.744 56.400 0.114 0.000 0.804 78 E CB -0.028 29.740 29.700 0.114 0.000 0.741 78 E HN 0.347 nan 8.360 nan 0.000 0.458 79 K N 0.363 120.803 120.400 0.066 0.000 2.155 79 K HA 0.005 4.322 4.320 -0.005 0.000 0.203 79 K C 2.346 178.973 176.600 0.045 0.000 1.052 79 K CA 0.509 56.831 56.287 0.059 0.000 0.948 79 K CB -0.064 32.464 32.500 0.046 0.000 0.728 79 K HN 0.073 nan 8.250 nan 0.000 0.448 80 L N 0.747 121.996 121.223 0.043 0.000 2.141 80 L HA -0.141 4.196 4.340 -0.005 0.000 0.209 80 L C 2.258 179.150 176.870 0.037 0.000 1.094 80 L CA 0.306 55.167 54.840 0.035 0.000 0.763 80 L CB -0.277 41.803 42.059 0.035 0.000 0.908 80 L HN 0.152 nan 8.230 nan 0.000 0.437 81 L N -0.223 121.029 121.223 0.049 0.000 2.201 81 L HA -0.151 4.186 4.340 -0.005 0.000 0.212 81 L C 2.336 179.210 176.870 0.008 0.000 1.105 81 L CA 1.512 56.382 54.840 0.050 0.000 0.775 81 L CB -0.406 41.709 42.059 0.095 0.000 0.913 81 L HN 0.066 nan 8.230 nan 0.000 0.440 82 I N -0.475 120.081 120.570 -0.023 0.000 2.151 82 I HA -0.314 3.852 4.170 -0.005 0.000 0.243 82 I C 2.441 178.585 176.117 0.044 0.000 1.080 82 I CA 1.600 62.845 61.300 -0.091 0.000 1.339 82 I CB -1.506 36.469 38.000 -0.041 0.000 1.039 82 I HN 0.298 nan 8.210 nan 0.000 0.409 83 S N 0.414 116.147 115.700 0.054 0.000 2.370 83 S HA -0.231 4.236 4.470 -0.005 0.000 0.226 83 S C 1.997 176.652 174.600 0.093 0.000 1.033 83 S CA 1.459 59.699 58.200 0.067 0.000 1.011 83 S CB -0.264 62.944 63.200 0.014 0.000 0.852 83 S HN 0.422 nan 8.310 nan 0.000 0.457 84 K N 0.976 121.410 120.400 0.058 0.000 2.002 84 K HA -0.061 4.256 4.320 -0.005 0.000 0.209 84 K C 1.780 178.415 176.600 0.058 0.000 1.048 84 K CA 1.303 57.621 56.287 0.052 0.000 0.930 84 K CB -0.203 32.322 32.500 0.041 0.000 0.714 84 K HN 0.200 nan 8.250 nan 0.000 0.438 85 I N 0.771 121.362 120.570 0.036 0.000 2.700 85 I HA -0.199 3.968 4.170 -0.005 0.000 0.261 85 I C 1.940 178.064 176.117 0.010 0.000 1.219 85 I CA 1.180 62.487 61.300 0.013 0.000 1.463 85 I CB -0.985 36.983 38.000 -0.052 0.000 1.092 85 I HN 0.179 nan 8.210 nan 0.000 0.452 86 F N 1.671 121.607 119.950 -0.024 0.000 2.512 86 F HA -0.135 4.389 4.527 -0.006 0.000 0.296 86 F C 2.375 178.221 175.800 0.077 0.000 1.110 86 F CA 1.314 59.329 58.000 0.025 0.000 1.446 86 F CB 0.253 39.218 39.000 -0.059 0.000 1.092 86 F HN 0.116 nan 8.300 nan 0.000 0.554 87 T N -4.106 110.586 114.554 0.231 0.000 3.023 87 T HA 0.182 4.528 4.350 -0.005 0.000 0.253 87 T C 0.404 175.129 174.700 0.041 0.000 1.038 87 T CA -0.148 62.043 62.100 0.152 0.000 0.962 87 T CB -0.072 68.855 68.868 0.099 0.000 1.018 87 T HN -0.034 nan 8.240 nan 0.000 0.521 88 N N 2.369 121.065 118.700 -0.007 0.000 2.723 88 N HA 0.228 4.964 4.740 -0.005 0.000 0.290 88 N C -2.400 173.039 175.510 -0.118 0.000 1.882 88 N CA -1.145 51.872 53.050 -0.055 0.000 0.851 88 N CB 1.706 40.189 38.487 -0.007 0.000 1.234 88 N HN 0.253 nan 8.380 nan 0.000 0.491 89 P HA -0.086 nan 4.420 nan 0.000 0.234 89 P C 0.319 177.511 177.300 -0.179 0.000 1.162 89 P CA 0.874 63.723 63.100 -0.419 0.000 0.759 89 P CB 0.559 31.564 31.700 -1.159 0.000 0.813 90 D N -0.212 120.127 120.400 -0.102 0.000 2.249 90 D HA 0.035 4.672 4.640 -0.005 0.000 0.205 90 D C 1.823 178.150 176.300 0.045 0.000 0.962 90 D CA 0.653 54.638 54.000 -0.026 0.000 0.860 90 D CB -0.087 40.696 40.800 -0.028 0.000 0.955 90 D HN 0.295 nan 8.370 nan 0.000 0.505 91 L N 0.216 121.472 121.223 0.054 0.000 2.599 91 L HA 0.058 4.395 4.340 -0.005 0.000 0.230 91 L C 1.878 178.839 176.870 0.151 0.000 1.141 91 L CA -0.269 54.621 54.840 0.085 0.000 0.877 91 L CB -0.276 41.823 42.059 0.067 0.000 1.009 91 L HN -0.104 nan 8.230 nan 0.000 0.447 92 F N 1.484 121.450 119.950 0.025 0.000 2.010 92 F HA -0.259 4.265 4.527 -0.006 0.000 0.296 92 F C 2.221 178.124 175.800 0.171 0.000 1.146 92 F CA 1.847 59.901 58.000 0.090 0.000 1.181 92 F CB -0.158 38.828 39.000 -0.024 0.000 0.965 92 F HN 0.143 nan 8.300 nan 0.000 0.480 93 D N 0.775 121.286 120.400 0.185 0.000 2.380 93 D HA -0.288 4.349 4.640 -0.005 0.000 0.198 93 D C 2.185 178.490 176.300 0.009 0.000 1.027 93 D CA 2.388 56.446 54.000 0.096 0.000 0.880 93 D CB -0.621 40.269 40.800 0.150 0.000 1.064 93 D HN 0.334 nan 8.370 nan 0.000 0.465 94 K N 0.354 120.772 120.400 0.029 0.000 2.144 94 K HA -0.198 4.119 4.320 -0.005 0.000 0.209 94 K C 1.977 178.560 176.600 -0.030 0.000 1.047 94 K CA 1.346 57.635 56.287 0.003 0.000 0.927 94 K CB -0.312 32.199 32.500 0.019 0.000 0.716 94 K HN 0.261 nan 8.250 nan 0.000 0.454 95 N N -0.249 118.444 118.700 -0.010 0.000 2.135 95 N HA -0.112 4.625 4.740 -0.005 0.000 0.186 95 N C 1.685 177.055 175.510 -0.234 0.000 1.027 95 N CA 0.517 53.559 53.050 -0.014 0.000 0.849 95 N CB -0.124 38.480 38.487 0.196 0.000 1.002 95 N HN 0.048 nan 8.380 nan 0.000 0.425 96 F N 2.388 122.020 119.950 -0.530 0.000 2.269 96 F HA -0.121 4.403 4.527 -0.006 0.000 0.301 96 F C 2.175 177.723 175.800 -0.421 0.000 1.082 96 F CA 1.179 58.722 58.000 -0.763 0.000 1.360 96 F CB -0.076 38.308 39.000 -1.026 0.000 1.041 96 F HN 0.020 nan 8.300 nan 0.000 0.512 97 Q N 0.045 119.663 119.800 -0.304 0.000 2.224 97 Q HA -0.178 4.158 4.340 -0.005 0.000 0.203 97 Q C 2.304 178.127 176.000 -0.296 0.000 0.970 97 Q CA 1.320 56.962 55.803 -0.268 0.000 0.865 97 Q CB -0.575 28.093 28.738 -0.116 0.000 0.922 97 Q HN 0.494 nan 8.270 nan 0.000 0.445 98 R N -0.307 120.023 120.500 -0.282 0.000 2.140 98 R HA 0.030 4.367 4.340 -0.005 0.000 0.213 98 R C 1.719 177.847 176.300 -0.287 0.000 1.059 98 R CA 0.249 56.211 56.100 -0.230 0.000 1.000 98 R CB 0.237 30.454 30.300 -0.138 0.000 0.910 98 R HN 0.076 nan 8.270 nan 0.000 0.455 99 I N 1.214 121.544 120.570 -0.399 0.000 2.339 99 I HA -0.140 4.026 4.170 -0.005 0.000 0.245 99 I C 2.400 178.285 176.117 -0.387 0.000 1.096 99 I CA 1.001 62.094 61.300 -0.346 0.000 1.408 99 I CB -0.525 37.208 38.000 -0.445 0.000 1.092 99 I HN 0.141 nan 8.210 nan 0.000 0.423 100 E N 1.242 121.067 120.200 -0.624 0.000 2.113 100 E HA -0.256 4.090 4.350 -0.005 0.000 0.210 100 E C -0.468 175.867 176.600 -0.441 0.000 1.040 100 E CA 2.335 58.360 56.400 -0.625 0.000 0.847 100 E CB -1.425 27.729 29.700 -0.909 0.000 0.755 100 E HN 0.257 nan 8.360 nan 0.000 0.459 101 P HA -0.086 nan 4.420 nan 0.000 0.220 101 P C 0.516 177.656 177.300 -0.266 0.000 1.148 101 P CA 1.625 64.562 63.100 -0.272 0.000 0.803 101 P CB -0.033 31.529 31.700 -0.231 0.000 0.782 102 K N -0.383 119.825 120.400 -0.319 0.000 2.397 102 K HA 0.141 4.458 4.320 -0.005 0.000 0.202 102 K C 1.703 178.168 176.600 -0.225 0.000 1.022 102 K CA -0.178 55.888 56.287 -0.369 0.000 1.141 102 K CB 0.042 32.106 32.500 -0.727 0.000 0.857 102 K HN 0.168 nan 8.250 nan 0.000 0.514 103 R N 0.802 121.203 120.500 -0.165 0.000 2.200 103 R HA -0.095 4.241 4.340 -0.005 0.000 0.234 103 R C 1.111 177.547 176.300 0.226 0.000 1.127 103 R CA 1.220 57.330 56.100 0.016 0.000 0.989 103 R CB -0.401 29.648 30.300 -0.418 0.000 0.869 103 R HN 0.179 nan 8.270 nan 0.000 0.459 104 L N 0.870 122.133 121.223 0.067 0.000 2.769 104 L HA 0.216 4.553 4.340 -0.005 0.000 0.240 104 L C 0.968 177.876 176.870 0.063 0.000 1.163 104 L CA -0.135 54.750 54.840 0.075 0.000 0.962 104 L CB 0.615 42.695 42.059 0.034 0.000 1.258 104 L HN 0.101 nan 8.230 nan 0.000 0.513 105 T N -0.166 114.419 114.554 0.052 0.000 2.915 105 T HA -0.049 4.298 4.350 -0.005 0.000 0.269 105 T C 0.818 175.593 174.700 0.126 0.000 1.071 105 T CA 1.259 63.386 62.100 0.045 0.000 1.132 105 T CB -0.064 68.771 68.868 -0.055 0.000 0.878 105 T HN 0.542 nan 8.240 nan 0.000 0.479 106 S N -1.241 114.577 115.700 0.196 0.000 2.614 106 S HA 0.336 4.803 4.470 -0.005 0.000 0.280 106 S C 0.398 175.124 174.600 0.209 0.000 1.111 106 S CA -0.912 57.389 58.200 0.168 0.000 0.847 106 S CB 0.336 63.645 63.200 0.182 0.000 1.079 106 S HN 0.035 nan 8.310 nan 0.000 0.452 107 L N 1.071 122.386 121.223 0.154 0.000 2.129 107 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 107 L C 2.777 179.810 176.870 0.271 0.000 1.087 107 L CA 1.439 56.408 54.840 0.216 0.000 0.757 107 L CB -0.671 41.502 42.059 0.191 0.000 0.896 107 L HN 0.689 nan 8.230 nan 0.000 0.434 108 Q N -0.445 119.466 119.800 0.185 0.000 2.002 108 Q HA -0.223 4.114 4.340 -0.005 0.000 0.204 108 Q C 2.195 178.266 176.000 0.118 0.000 0.988 108 Q CA 2.001 57.866 55.803 0.104 0.000 0.843 108 Q CB -0.688 28.036 28.738 -0.023 0.000 0.908 108 Q HN 0.546 nan 8.270 nan 0.000 0.420 109 Y N -0.658 119.751 120.300 0.180 0.000 2.333 109 Y HA -0.210 4.337 4.550 -0.006 0.000 0.290 109 Y C 2.085 178.142 175.900 0.262 0.000 1.144 109 Y CA 0.779 58.987 58.100 0.180 0.000 1.228 109 Y CB -0.147 38.386 38.460 0.122 0.000 0.985 109 Y HN 0.083 nan 8.280 nan 0.000 0.542 110 F N -0.581 119.557 119.950 0.312 0.000 2.206 110 F HA -0.174 4.349 4.527 -0.006 0.000 0.298 110 F C 2.612 178.626 175.800 0.357 0.000 1.090 110 F CA 1.420 59.620 58.000 0.333 0.000 1.323 110 F CB -0.648 38.504 39.000 0.253 0.000 1.028 110 F HN -0.116 nan 8.300 nan 0.000 0.492 111 S N 0.356 116.237 115.700 0.301 0.000 2.368 111 S HA -0.159 4.308 4.470 -0.005 0.000 0.225 111 S C 2.177 176.859 174.600 0.137 0.000 1.030 111 S CA 1.645 59.955 58.200 0.184 0.000 0.999 111 S CB -0.530 62.794 63.200 0.207 0.000 0.844 111 S HN 0.418 nan 8.310 nan 0.000 0.459 112 I N 0.301 120.991 120.570 0.200 0.000 2.286 112 I HA -0.147 4.019 4.170 -0.005 0.000 0.248 112 I C 2.284 178.618 176.117 0.362 0.000 1.115 112 I CA 1.518 62.974 61.300 0.261 0.000 1.392 112 I CB -0.552 37.613 38.000 0.275 0.000 1.065 112 I HN 0.405 nan 8.210 nan 0.000 0.418 113 Y N 2.096 122.485 120.300 0.148 0.000 2.097 113 Y HA -0.234 4.312 4.550 -0.006 0.000 0.282 113 Y C 2.294 178.237 175.900 0.072 0.000 1.152 113 Y CA 1.581 59.738 58.100 0.095 0.000 1.136 113 Y CB -0.601 37.829 38.460 -0.049 0.000 0.975 113 Y HN -0.006 nan 8.280 nan 0.000 0.498 114 L N -0.103 120.903 121.223 -0.362 0.000 2.127 114 L HA -0.190 4.146 4.340 -0.005 0.000 0.211 114 L C 2.696 179.434 176.870 -0.221 0.000 1.089 114 L CA 1.169 55.748 54.840 -0.435 0.000 0.757 114 L CB -1.365 40.530 42.059 -0.274 0.000 0.899 114 L HN 0.464 nan 8.230 nan 0.000 0.434 115 G N -0.639 108.141 108.800 -0.032 0.000 2.459 115 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.217 115 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.217 115 G C 1.301 176.193 174.900 -0.013 0.000 1.183 115 G CA 0.725 45.837 45.100 0.020 0.000 0.776 115 G HN 0.248 nan 8.290 nan 0.000 0.552 116 Y N 0.585 120.875 120.300 -0.017 0.000 2.181 116 Y HA -0.044 4.502 4.550 -0.006 0.000 0.288 116 Y C 2.888 178.714 175.900 -0.124 0.000 1.146 116 Y CA 0.578 58.712 58.100 0.056 0.000 1.164 116 Y CB -0.156 38.452 38.460 0.247 0.000 0.982 116 Y HN 0.058 nan 8.280 nan 0.000 0.515 117 I N -0.796 119.647 120.570 -0.211 0.000 2.315 117 I HA -0.331 3.836 4.170 -0.005 0.000 0.251 117 I C 2.261 178.003 176.117 -0.624 0.000 1.125 117 I CA 1.441 62.382 61.300 -0.598 0.000 1.392 117 I CB -1.365 36.006 38.000 -1.049 0.000 1.065 117 I HN 0.165 nan 8.210 nan 0.000 0.424 118 S N 0.936 116.398 115.700 -0.396 0.000 2.345 118 S HA -0.075 4.392 4.470 -0.005 0.000 0.220 118 S C 2.080 176.521 174.600 -0.265 0.000 1.031 118 S CA 1.049 59.098 58.200 -0.253 0.000 0.996 118 S CB -0.225 62.955 63.200 -0.034 0.000 0.882 118 S HN 0.360 nan 8.310 nan 0.000 0.445 119 I N 1.963 122.268 120.570 -0.441 0.000 2.194 119 I HA -0.280 3.886 4.170 -0.005 0.000 0.246 119 I C 2.686 178.505 176.117 -0.497 0.000 1.093 119 I CA 1.172 61.975 61.300 -0.829 0.000 1.355 119 I CB -0.638 36.910 38.000 -0.753 0.000 1.046 119 I HN 0.259 nan 8.210 nan 0.000 0.413 120 A N 0.395 122.905 122.820 -0.517 0.000 1.851 120 A HA -0.263 4.053 4.320 -0.005 0.000 0.216 120 A C 2.173 179.631 177.584 -0.211 0.000 1.195 120 A CA 1.867 53.562 52.037 -0.569 0.000 0.622 120 A CB -1.341 17.328 19.000 -0.552 0.000 0.831 120 A HN 0.474 nan 8.150 nan 0.000 0.444 121 H N -2.282 116.632 119.070 -0.261 0.000 2.353 121 H HA -0.206 4.346 4.556 -0.006 0.000 0.298 121 H C 2.255 177.492 175.328 -0.152 0.000 1.103 121 H CA 1.223 57.167 56.048 -0.174 0.000 1.293 121 H CB -0.161 29.515 29.762 -0.144 0.000 1.372 121 H HN 0.690 nan 8.280 nan 0.000 0.501 122 H N 0.694 119.680 119.070 -0.139 0.000 2.290 122 H HA -0.179 4.373 4.556 -0.006 0.000 0.298 122 H C 0.835 175.951 175.328 -0.354 0.000 1.087 122 H CA 1.570 57.458 56.048 -0.267 0.000 1.291 122 H CB -0.299 29.241 29.762 -0.370 0.000 1.369 122 H HN 0.365 nan 8.280 nan 0.000 0.492 123 Y N 1.307 121.624 120.300 0.028 0.000 2.496 123 Y HA 0.125 4.672 4.550 -0.005 0.000 0.313 123 Y C 0.551 176.374 175.900 -0.130 0.000 1.184 123 Y CA 0.037 58.107 58.100 -0.050 0.000 1.275 123 Y CB -0.926 37.449 38.460 -0.143 0.000 1.103 123 Y HN 0.322 nan 8.280 nan 0.000 0.513 124 N N 0.752 119.431 118.700 -0.036 0.000 2.707 124 N HA -0.232 4.505 4.740 -0.005 0.000 0.253 124 N C -0.782 174.690 175.510 -0.063 0.000 0.998 124 N CA 0.071 53.088 53.050 -0.056 0.000 0.751 124 N CB -1.100 37.357 38.487 -0.050 0.000 0.920 124 N HN 0.345 nan 8.380 nan 0.000 0.539 125 I N 0.664 121.162 120.570 -0.121 0.000 2.396 125 I HA 0.133 4.300 4.170 -0.005 0.000 0.292 125 I C 0.788 176.841 176.117 -0.107 0.000 0.999 125 I CA -0.579 60.610 61.300 -0.185 0.000 1.310 125 I CB 1.007 38.714 38.000 -0.488 0.000 1.404 125 I HN -0.006 nan 8.210 nan 0.000 0.496 126 E N 5.631 125.809 120.200 -0.036 0.000 2.299 126 E HA 0.148 4.495 4.350 -0.005 0.000 0.272 126 E C -0.466 176.180 176.600 0.076 0.000 1.043 126 E CA -0.018 56.403 56.400 0.034 0.000 0.895 126 E CB 1.340 31.072 29.700 0.053 0.000 1.011 126 E HN 0.423 nan 8.360 nan 0.000 0.432 127 V N 1.784 121.770 119.914 0.121 0.000 2.384 127 V HA 0.246 4.363 4.120 -0.005 0.000 0.257 127 V C -2.263 174.006 176.094 0.292 0.000 0.969 127 V CA -1.572 60.844 62.300 0.194 0.000 0.910 127 V CB 1.182 33.055 31.823 0.083 0.000 1.150 127 V HN 0.297 nan 8.190 nan 0.000 0.481 128 P HA -0.096 nan 4.420 nan 0.000 0.218 128 P C 1.976 179.422 177.300 0.243 0.000 1.149 128 P CA 2.203 65.433 63.100 0.217 0.000 0.817 128 P CB 0.098 31.892 31.700 0.157 0.000 0.785 129 T N -3.876 110.851 114.554 0.289 0.000 2.929 129 T HA -0.176 4.171 4.350 -0.005 0.000 0.271 129 T C 1.581 176.492 174.700 0.352 0.000 1.085 129 T CA 0.566 62.830 62.100 0.274 0.000 1.125 129 T CB -1.158 67.875 68.868 0.275 0.000 0.874 129 T HN -0.050 nan 8.240 nan 0.000 0.494 130 F N 3.309 123.433 119.950 0.290 0.000 2.009 130 F HA 0.075 4.599 4.527 -0.005 0.000 0.293 130 F C 2.161 178.096 175.800 0.226 0.000 1.156 130 F CA 1.308 59.492 58.000 0.307 0.000 1.168 130 F CB -0.776 38.370 39.000 0.243 0.000 0.981 130 F HN 0.020 nan 8.300 nan 0.000 0.475 131 N N 0.775 119.537 118.700 0.102 0.000 2.322 131 N HA -0.203 4.534 4.740 -0.005 0.000 0.189 131 N C 1.628 177.114 175.510 -0.040 0.000 1.012 131 N CA 1.462 54.484 53.050 -0.047 0.000 0.880 131 N CB -0.317 38.248 38.487 0.130 0.000 0.967 131 N HN 0.498 nan 8.380 nan 0.000 0.439 132 K N -0.414 120.006 120.400 0.032 0.000 2.262 132 K HA 0.025 4.342 4.320 -0.005 0.000 0.200 132 K C 1.662 178.270 176.600 0.013 0.000 1.049 132 K CA 1.175 57.480 56.287 0.031 0.000 0.979 132 K CB 0.328 32.867 32.500 0.064 0.000 0.773 132 K HN 0.287 nan 8.250 nan 0.000 0.474 133 T N -2.310 112.255 114.554 0.018 0.000 3.004 133 T HA 0.178 4.525 4.350 -0.005 0.000 0.266 133 T C 1.589 176.307 174.700 0.030 0.000 0.986 133 T CA -0.404 61.712 62.100 0.027 0.000 0.902 133 T CB -0.025 68.876 68.868 0.055 0.000 1.118 133 T HN 0.050 nan 8.240 nan 0.000 0.522 134 I N 2.249 122.785 120.570 -0.057 0.000 2.163 134 I HA -0.215 3.952 4.170 -0.005 0.000 0.243 134 I C 2.205 178.347 176.117 0.042 0.000 1.085 134 I CA 1.595 62.889 61.300 -0.011 0.000 1.347 134 I CB -0.336 37.435 38.000 -0.382 0.000 1.044 134 I HN 0.212 nan 8.210 nan 0.000 0.408 135 T N -0.064 114.480 114.554 -0.016 0.000 2.759 135 T HA -0.217 4.130 4.350 -0.005 0.000 0.269 135 T C 2.037 176.760 174.700 0.039 0.000 1.042 135 T CA 1.772 63.883 62.100 0.018 0.000 1.140 135 T CB -0.358 68.509 68.868 -0.001 0.000 0.864 135 T HN 0.509 nan 8.240 nan 0.000 0.455 136 S N 1.030 116.748 115.700 0.029 0.000 2.345 136 S HA -0.167 4.300 4.470 -0.005 0.000 0.220 136 S C 1.792 176.420 174.600 0.047 0.000 1.031 136 S CA 1.417 59.634 58.200 0.028 0.000 0.996 136 S CB -0.568 62.636 63.200 0.006 0.000 0.882 136 S HN 0.405 nan 8.310 nan 0.000 0.445 137 D N 1.564 122.001 120.400 0.062 0.000 2.106 137 D HA -0.124 4.512 4.640 -0.005 0.000 0.191 137 D C 2.082 178.375 176.300 -0.013 0.000 0.997 137 D CA 1.450 55.479 54.000 0.048 0.000 0.834 137 D CB -0.595 40.302 40.800 0.163 0.000 0.956 137 D HN 0.408 nan 8.370 nan 0.000 0.448 138 L N 0.393 121.652 121.223 0.059 0.000 2.042 138 L HA -0.212 4.124 4.340 -0.005 0.000 0.210 138 L C 2.525 179.444 176.870 0.082 0.000 1.076 138 L CA 1.108 56.007 54.840 0.098 0.000 0.749 138 L CB -0.412 41.762 42.059 0.190 0.000 0.893 138 L HN -0.027 nan 8.230 nan 0.000 0.432 139 K N -0.240 120.206 120.400 0.077 0.000 2.044 139 K HA -0.280 4.037 4.320 -0.005 0.000 0.210 139 K C 2.211 178.843 176.600 0.054 0.000 1.049 139 K CA 1.760 58.090 56.287 0.071 0.000 0.927 139 K CB -0.306 32.230 32.500 0.060 0.000 0.713 139 K HN 0.276 nan 8.250 nan 0.000 0.443 140 H N -0.266 118.766 119.070 -0.063 0.000 2.353 140 H HA -0.014 4.539 4.556 -0.006 0.000 0.300 140 H C 1.647 176.877 175.328 -0.164 0.000 1.090 140 H CA 2.107 58.094 56.048 -0.100 0.000 1.327 140 H CB -0.052 29.643 29.762 -0.112 0.000 1.383 140 H HN 0.171 nan 8.280 nan 0.000 0.508 141 L N -1.168 119.826 121.223 -0.381 0.000 2.068 141 L HA -0.058 4.278 4.340 -0.005 0.000 0.204 141 L C 0.314 176.815 176.870 -0.616 0.000 1.076 141 L CA 0.547 55.001 54.840 -0.644 0.000 0.753 141 L CB -0.055 41.488 42.059 -0.859 0.000 0.910 141 L HN 0.218 nan 8.230 nan 0.000 0.439 142 Y N -0.320 119.941 120.300 -0.064 0.000 2.854 142 Y HA 0.218 4.765 4.550 -0.005 0.000 0.330 142 Y C 0.129 176.035 175.900 0.009 0.000 1.037 142 Y CA -0.554 57.554 58.100 0.014 0.000 1.263 142 Y CB 0.556 39.057 38.460 0.069 0.000 1.120 142 Y HN -0.048 nan 8.280 nan 0.000 0.532 143 D N -0.158 120.292 120.400 0.082 0.000 2.412 143 D HA 0.083 4.720 4.640 -0.005 0.000 0.298 143 D C 0.788 177.110 176.300 0.035 0.000 1.136 143 D CA 0.486 54.519 54.000 0.056 0.000 0.988 143 D CB 0.815 41.626 40.800 0.018 0.000 1.712 143 D HN 0.069 nan 8.370 nan 0.000 0.503 144 K N 1.376 121.775 120.400 -0.002 0.000 2.681 144 K HA 0.279 4.595 4.320 -0.005 0.000 0.211 144 K C -0.084 176.496 176.600 -0.033 0.000 1.075 144 K CA -0.256 56.022 56.287 -0.015 0.000 1.141 144 K CB 1.114 33.594 32.500 -0.032 0.000 0.896 144 K HN -0.048 nan 8.250 nan 0.000 0.470 145 R N 0.826 121.320 120.500 -0.011 0.000 2.349 145 R HA 0.202 4.539 4.340 -0.005 0.000 0.299 145 R C 1.220 177.410 176.300 -0.184 0.000 1.027 145 R CA -0.009 56.027 56.100 -0.107 0.000 0.958 145 R CB 0.903 31.203 30.300 -0.001 0.000 1.047 145 R HN 0.241 nan 8.270 nan 0.000 0.468 146 T N -3.093 111.260 114.554 -0.335 0.000 3.028 146 T HA 0.078 4.424 4.350 -0.005 0.000 0.250 146 T C 0.687 175.110 174.700 -0.463 0.000 0.979 146 T CA 0.062 62.001 62.100 -0.268 0.000 1.004 146 T CB 0.354 69.139 68.868 -0.137 0.000 1.120 146 T HN 0.542 nan 8.240 nan 0.000 0.482 147 T N 0.562 114.701 114.554 -0.692 0.000 2.908 147 T HA 0.761 5.108 4.350 -0.005 0.000 0.290 147 T C -1.301 172.657 174.700 -1.236 0.000 1.034 147 T CA -0.822 60.849 62.100 -0.714 0.000 1.010 147 T CB 1.709 70.314 68.868 -0.438 0.000 1.068 147 T HN 0.155 nan 8.240 nan 0.000 0.481 148 F N 0.544 120.275 119.950 -0.364 0.000 2.551 148 F HA 0.715 5.238 4.527 -0.007 0.000 0.316 148 F C -0.433 175.215 175.800 -0.254 0.000 1.089 148 F CA -1.383 56.403 58.000 -0.357 0.000 0.915 148 F CB 1.391 40.250 39.000 -0.234 0.000 1.186 148 F HN 0.532 nan 8.300 nan 0.000 0.456 149 F N -0.218 120.002 119.950 0.450 0.000 2.461 149 F HA 0.563 5.088 4.527 -0.003 0.000 0.337 149 F C 1.613 177.765 175.800 0.588 0.000 1.079 149 F CA -0.599 57.668 58.000 0.444 0.000 1.032 149 F CB 0.210 39.347 39.000 0.227 0.000 1.327 149 F HN 0.595 nan 8.300 nan 0.000 0.491 150 G N 0.258 109.512 108.800 0.757 0.000 2.491 150 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.218 150 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.218 150 G C 1.498 176.666 174.900 0.446 0.000 1.180 150 G CA 1.240 46.673 45.100 0.554 0.000 0.774 150 G HN 0.545 nan 8.290 nan 0.000 0.562 151 I N 1.139 121.949 120.570 0.401 0.000 2.423 151 I HA -0.092 4.074 4.170 -0.005 0.000 0.254 151 I C 1.929 178.263 176.117 0.361 0.000 1.151 151 I CA 1.092 62.590 61.300 0.330 0.000 1.421 151 I CB -0.195 37.971 38.000 0.277 0.000 1.079 151 I HN 0.044 nan 8.210 nan 0.000 0.431 152 D N -0.360 120.289 120.400 0.415 0.000 2.097 152 D HA -0.222 4.415 4.640 -0.005 0.000 0.195 152 D C 2.104 178.472 176.300 0.115 0.000 0.989 152 D CA 1.717 55.922 54.000 0.342 0.000 0.827 152 D CB -0.385 40.620 40.800 0.341 0.000 0.966 152 D HN 0.414 nan 8.370 nan 0.000 0.456 153 Y N 1.227 121.622 120.300 0.159 0.000 2.293 153 Y HA -0.070 4.476 4.550 -0.006 0.000 0.291 153 Y C 2.464 178.429 175.900 0.108 0.000 1.137 153 Y CA 0.849 58.992 58.100 0.072 0.000 1.202 153 Y CB -0.147 38.305 38.460 -0.014 0.000 0.990 153 Y HN 0.028 nan 8.280 nan 0.000 0.537 154 E N 0.537 120.907 120.200 0.282 0.000 2.051 154 E HA -0.196 4.151 4.350 -0.005 0.000 0.192 154 E C 2.099 178.821 176.600 0.204 0.000 0.991 154 E CA 1.343 57.875 56.400 0.219 0.000 0.799 154 E CB -0.252 29.576 29.700 0.213 0.000 0.748 154 E HN 0.440 nan 8.360 nan 0.000 0.449 155 I N 0.513 121.237 120.570 0.256 0.000 2.118 155 I HA -0.302 3.864 4.170 -0.005 0.000 0.241 155 I C 2.422 178.681 176.117 0.237 0.000 1.070 155 I CA 1.000 62.484 61.300 0.306 0.000 1.327 155 I CB -0.289 38.011 38.000 0.499 0.000 1.034 155 I HN 0.070 nan 8.210 nan 0.000 0.405 156 V N 0.215 120.227 119.914 0.163 0.000 2.490 156 V HA -0.259 3.858 4.120 -0.005 0.000 0.250 156 V C 2.487 178.633 176.094 0.088 0.000 1.061 156 V CA 1.974 64.323 62.300 0.082 0.000 1.064 156 V CB -0.486 31.306 31.823 -0.051 0.000 0.670 156 V HN 0.382 nan 8.190 nan 0.000 0.461 157 S N 0.427 116.189 115.700 0.103 0.000 2.355 157 S HA -0.193 4.274 4.470 -0.005 0.000 0.222 157 S C 1.739 176.375 174.600 0.059 0.000 1.031 157 S CA 1.926 60.170 58.200 0.073 0.000 0.993 157 S CB -0.490 62.762 63.200 0.086 0.000 0.859 157 S HN 0.755 nan 8.310 nan 0.000 0.453 158 N N 0.855 119.600 118.700 0.076 0.000 2.331 158 N HA 0.016 4.753 4.740 -0.005 0.000 0.180 158 N C 1.556 177.097 175.510 0.052 0.000 1.019 158 N CA 0.389 53.468 53.050 0.050 0.000 0.881 158 N CB -0.127 38.385 38.487 0.043 0.000 0.972 158 N HN 0.125 nan 8.380 nan 0.000 0.435 159 L N 1.269 122.551 121.223 0.099 0.000 2.093 159 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 159 L C 1.700 178.643 176.870 0.121 0.000 1.085 159 L CA 1.298 56.222 54.840 0.140 0.000 0.755 159 L CB -0.365 41.808 42.059 0.190 0.000 0.904 159 L HN 0.210 nan 8.230 nan 0.000 0.435 160 L N -0.547 120.730 121.223 0.089 0.000 2.362 160 L HA -0.164 4.173 4.340 -0.005 0.000 0.219 160 L C 1.822 178.742 176.870 0.083 0.000 1.134 160 L CA 1.026 55.920 54.840 0.089 0.000 0.807 160 L CB -0.476 41.619 42.059 0.059 0.000 0.927 160 L HN 0.421 nan 8.230 nan 0.000 0.447 161 N N -0.496 118.243 118.700 0.065 0.000 2.392 161 N HA -0.069 4.668 4.740 -0.005 0.000 0.177 161 N C 0.972 176.529 175.510 0.079 0.000 1.066 161 N CA 0.635 53.718 53.050 0.054 0.000 0.895 161 N CB 0.617 39.120 38.487 0.027 0.000 0.988 161 N HN 0.150 nan 8.380 nan 0.000 0.457 162 V N -2.296 117.674 119.914 0.093 0.000 3.166 162 V HA 0.513 4.629 4.120 -0.005 0.000 0.332 162 V C -0.560 175.730 176.094 0.325 0.000 1.434 162 V CA -0.516 61.862 62.300 0.130 0.000 1.121 162 V CB 0.150 31.829 31.823 -0.240 0.000 1.062 162 V HN -0.022 nan 8.190 nan 0.000 0.489 163 L N 2.413 123.791 121.223 0.260 0.000 2.482 163 L HA 0.768 5.105 4.340 -0.005 0.000 0.263 163 L C -2.671 174.301 176.870 0.170 0.000 0.957 163 L CA -1.757 53.236 54.840 0.254 0.000 0.836 163 L CB 2.772 44.975 42.059 0.240 0.000 1.324 163 L HN -0.013 nan 8.230 nan 0.000 0.406 164 P HA -0.064 nan 4.420 nan 0.000 0.264 164 P C 0.410 177.783 177.300 0.122 0.000 1.193 164 P CA 0.141 63.316 63.100 0.126 0.000 0.763 164 P CB 0.322 32.080 31.700 0.096 0.000 0.810 165 Y N 3.757 124.086 120.300 0.049 0.000 2.133 165 Y HA -0.328 4.217 4.550 -0.008 0.000 0.279 165 Y C 2.210 178.137 175.900 0.045 0.000 1.209 165 Y CA 2.505 60.631 58.100 0.043 0.000 1.152 165 Y CB -0.517 37.966 38.460 0.038 0.000 0.961 165 Y HN 0.337 nan 8.280 nan 0.000 0.512 166 E N 0.396 120.569 120.200 -0.046 0.000 2.209 166 E HA -0.186 4.161 4.350 -0.005 0.000 0.196 166 E C 1.967 178.474 176.600 -0.155 0.000 0.993 166 E CA 1.713 58.039 56.400 -0.123 0.000 0.819 166 E CB -0.170 29.540 29.700 0.017 0.000 0.745 166 E HN 0.713 nan 8.360 nan 0.000 0.477 167 E N -1.015 119.128 120.200 -0.095 0.000 2.158 167 E HA -0.059 4.288 4.350 -0.005 0.000 0.191 167 E C 1.820 178.365 176.600 -0.092 0.000 0.982 167 E CA 0.900 57.264 56.400 -0.060 0.000 0.823 167 E CB 0.307 30.007 29.700 0.001 0.000 0.766 167 E HN 0.133 nan 8.360 nan 0.000 0.468 168 V N 0.659 120.484 119.914 -0.148 0.000 2.788 168 V HA -0.154 3.962 4.120 -0.005 0.000 0.251 168 V C 2.305 178.251 176.094 -0.247 0.000 1.068 168 V CA 1.101 63.314 62.300 -0.145 0.000 1.090 168 V CB -0.032 31.741 31.823 -0.083 0.000 0.710 168 V HN 0.205 nan 8.190 nan 0.000 0.467 169 S N 1.932 117.351 115.700 -0.469 0.000 2.389 169 S HA -0.329 4.138 4.470 -0.005 0.000 0.229 169 S C 2.389 176.870 174.600 -0.198 0.000 1.048 169 S CA 2.824 60.752 58.200 -0.453 0.000 1.117 169 S CB -0.585 62.304 63.200 -0.519 0.000 1.020 169 S HN 0.831 nan 8.310 nan 0.000 0.430 170 S N 1.369 116.974 115.700 -0.157 0.000 2.419 170 S HA -0.072 4.394 4.470 -0.005 0.000 0.235 170 S C 1.808 176.350 174.600 -0.097 0.000 1.019 170 S CA 1.334 59.473 58.200 -0.100 0.000 0.982 170 S CB -0.720 62.438 63.200 -0.069 0.000 0.789 170 S HN 0.550 nan 8.310 nan 0.000 0.490 171 I N 1.625 122.120 120.570 -0.125 0.000 2.500 171 I HA 0.041 4.208 4.170 -0.005 0.000 0.252 171 I C 2.337 178.296 176.117 -0.262 0.000 1.142 171 I CA 0.579 61.764 61.300 -0.191 0.000 1.451 171 I CB -1.163 36.710 38.000 -0.212 0.000 1.093 171 I HN 0.350 nan 8.210 nan 0.000 0.430 172 I N 0.598 121.078 120.570 -0.150 0.000 2.193 172 I HA -0.221 3.946 4.170 -0.005 0.000 0.240 172 I C 2.472 178.620 176.117 0.053 0.000 1.084 172 I CA 0.811 62.087 61.300 -0.040 0.000 1.365 172 I CB -0.421 37.650 38.000 0.119 0.000 1.064 172 I HN 0.052 nan 8.210 nan 0.000 0.410 173 K N 0.850 121.270 120.400 0.033 0.000 2.127 173 K HA -0.191 4.125 4.320 -0.005 0.000 0.212 173 K C -0.567 176.082 176.600 0.082 0.000 1.050 173 K CA 1.698 58.012 56.287 0.044 0.000 0.929 173 K CB -2.072 30.383 32.500 -0.075 0.000 0.715 173 K HN 0.365 nan 8.250 nan 0.000 0.457 174 P HA 0.010 nan 4.420 nan 0.000 0.242 174 P C 0.786 178.089 177.300 0.005 0.000 1.197 174 P CA 0.827 63.956 63.100 0.047 0.000 0.765 174 P CB -0.015 31.734 31.700 0.081 0.000 0.936 175 M N -2.109 117.401 119.600 -0.150 0.000 2.428 175 M HA 0.149 4.625 4.480 -0.005 0.000 0.239 175 M C -0.269 175.949 176.300 -0.137 0.000 1.121 175 M CA 0.507 55.612 55.300 -0.325 0.000 1.019 175 M CB 0.195 32.347 32.600 -0.746 0.000 1.485 175 M HN -0.156 nan 8.290 nan 0.000 0.484 176 Y N 0.057 120.451 120.300 0.156 0.000 2.581 176 Y HA 0.489 5.035 4.550 -0.007 0.000 0.345 176 Y C -2.200 173.792 175.900 0.153 0.000 1.036 176 Y CA -2.539 55.674 58.100 0.188 0.000 1.042 176 Y CB 0.561 39.150 38.460 0.214 0.000 1.289 176 Y HN -0.085 nan 8.280 nan 0.000 0.471 177 P HA 0.325 nan 4.420 nan 0.000 0.274 177 P C -0.639 176.755 177.300 0.158 0.000 1.237 177 P CA -0.085 63.136 63.100 0.201 0.000 0.793 177 P CB 1.371 33.037 31.700 -0.057 0.000 0.977 178 I N 0.961 121.647 120.570 0.194 0.000 2.532 178 I HA 0.057 4.224 4.170 -0.005 0.000 0.292 178 I C 1.601 177.842 176.117 0.207 0.000 1.014 178 I CA -0.370 61.014 61.300 0.139 0.000 1.340 178 I CB 1.589 39.623 38.000 0.056 0.000 1.422 178 I HN 0.189 nan 8.210 nan 0.000 0.528 179 V N -0.443 119.558 119.914 0.144 0.000 3.612 179 V HA 0.422 4.539 4.120 -0.005 0.000 0.268 179 V C 0.190 176.276 176.094 -0.014 0.000 1.365 179 V CA 0.263 62.629 62.300 0.109 0.000 1.044 179 V CB 0.420 32.304 31.823 0.102 0.000 0.820 179 V HN 0.682 nan 8.190 nan 0.000 0.444 180 D N -0.151 120.188 120.400 -0.101 0.000 2.583 180 D HA 0.480 5.117 4.640 -0.005 0.000 0.248 180 D C -1.238 174.740 176.300 -0.537 0.000 1.209 180 D CA -0.030 53.751 54.000 -0.366 0.000 0.848 180 D CB 2.673 43.135 40.800 -0.564 0.000 1.431 180 D HN 0.167 nan 8.370 nan 0.000 0.436 181 S N 0.220 115.553 115.700 -0.611 0.000 2.525 181 S HA 0.579 5.046 4.470 -0.005 0.000 0.290 181 S C -0.739 173.364 174.600 -0.828 0.000 1.152 181 S CA -0.349 57.575 58.200 -0.459 0.000 1.072 181 S CB 0.261 63.337 63.200 -0.207 0.000 1.027 181 S HN 0.307 nan 8.310 nan 0.000 0.500 182 F N 2.676 122.444 119.950 -0.303 0.000 2.777 182 F HA 0.550 5.073 4.527 -0.007 0.000 0.361 182 F C 0.803 176.537 175.800 -0.111 0.000 1.254 182 F CA 0.175 57.977 58.000 -0.330 0.000 1.181 182 F CB 0.872 39.463 39.000 -0.681 0.000 1.082 182 F HN 0.936 nan 8.300 nan 0.000 0.510 183 G N 0.354 109.200 108.800 0.076 0.000 2.428 183 G HA2 -0.071 3.886 3.960 -0.005 0.000 0.681 183 G HA3 -0.071 3.886 3.960 -0.005 0.000 0.681 183 G C 0.379 175.330 174.900 0.085 0.000 1.340 183 G CA -1.005 44.126 45.100 0.051 0.000 0.915 183 G HN -0.117 nan 8.290 nan 0.000 0.645 184 K N 0.304 120.709 120.400 0.009 0.000 2.103 184 K HA -0.068 4.248 4.320 -0.005 0.000 0.207 184 K C 1.751 178.389 176.600 0.062 0.000 1.048 184 K CA 1.985 58.282 56.287 0.016 0.000 0.930 184 K CB -0.287 32.197 32.500 -0.026 0.000 0.716 184 K HN 0.627 nan 8.250 nan 0.000 0.444 185 D N 0.137 120.589 120.400 0.087 0.000 2.097 185 D HA -0.177 4.460 4.640 -0.005 0.000 0.195 185 D C 2.010 178.409 176.300 0.165 0.000 0.989 185 D CA 1.039 55.108 54.000 0.115 0.000 0.827 185 D CB -0.333 40.542 40.800 0.125 0.000 0.966 185 D HN 0.237 nan 8.370 nan 0.000 0.456 186 Y N 2.199 122.551 120.300 0.086 0.000 2.200 186 Y HA -0.176 4.371 4.550 -0.006 0.000 0.290 186 Y C 1.792 177.707 175.900 0.025 0.000 1.137 186 Y CA 1.577 59.734 58.100 0.096 0.000 1.163 186 Y CB -0.048 38.514 38.460 0.169 0.000 0.988 186 Y HN -0.169 nan 8.280 nan 0.000 0.518 187 D N 0.276 120.777 120.400 0.169 0.000 2.178 187 D HA -0.196 4.441 4.640 -0.005 0.000 0.201 187 D C 2.258 178.566 176.300 0.013 0.000 0.980 187 D CA 0.997 55.027 54.000 0.050 0.000 0.842 187 D CB -0.222 40.618 40.800 0.067 0.000 0.948 187 D HN 0.377 nan 8.370 nan 0.000 0.472 188 L N 1.262 122.512 121.223 0.044 0.000 2.068 188 L HA -0.108 4.229 4.340 -0.005 0.000 0.204 188 L C 2.425 179.372 176.870 0.130 0.000 1.076 188 L CA 1.759 56.652 54.840 0.089 0.000 0.753 188 L CB -0.862 41.231 42.059 0.057 0.000 0.910 188 L HN 0.115 nan 8.230 nan 0.000 0.439 189 T N -1.896 112.693 114.554 0.058 0.000 2.904 189 T HA -0.153 4.193 4.350 -0.005 0.000 0.267 189 T C 1.880 176.594 174.700 0.024 0.000 1.059 189 T CA 1.234 63.384 62.100 0.084 0.000 1.137 189 T CB -0.778 68.163 68.868 0.121 0.000 0.879 189 T HN 0.558 nan 8.240 nan 0.000 0.467 190 I N -0.836 119.597 120.570 -0.229 0.000 2.614 190 I HA -0.030 4.136 4.170 -0.005 0.000 0.258 190 I C 2.343 178.504 176.117 0.073 0.000 1.189 190 I CA 0.990 62.085 61.300 -0.342 0.000 1.462 190 I CB -0.615 36.951 38.000 -0.723 0.000 1.092 190 I HN 0.176 nan 8.210 nan 0.000 0.442 191 Q N 1.016 120.894 119.800 0.131 0.000 2.250 191 Q HA -0.026 4.310 4.340 -0.005 0.000 0.200 191 Q C 2.137 178.161 176.000 0.039 0.000 0.941 191 Q CA 1.566 57.510 55.803 0.235 0.000 0.872 191 Q CB 0.108 29.106 28.738 0.435 0.000 0.965 191 Q HN 0.523 nan 8.270 nan 0.000 0.480 192 T N 0.690 115.278 114.554 0.057 0.000 2.746 192 T HA -0.113 4.234 4.350 -0.005 0.000 0.267 192 T C 2.042 176.680 174.700 -0.104 0.000 1.039 192 T CA 1.135 63.163 62.100 -0.121 0.000 1.142 192 T CB -0.210 68.698 68.868 0.066 0.000 0.866 192 T HN 0.026 nan 8.240 nan 0.000 0.444 193 V N 1.563 121.506 119.914 0.048 0.000 2.287 193 V HA -0.151 3.966 4.120 -0.005 0.000 0.248 193 V C 2.515 178.539 176.094 -0.118 0.000 1.053 193 V CA 1.557 63.891 62.300 0.056 0.000 1.027 193 V CB -0.688 31.318 31.823 0.305 0.000 0.646 193 V HN 0.431 nan 8.190 nan 0.000 0.447 194 L N -0.383 120.785 121.223 -0.092 0.000 2.046 194 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 194 L C 2.713 179.376 176.870 -0.344 0.000 1.077 194 L CA 1.667 56.367 54.840 -0.233 0.000 0.747 194 L CB -0.623 41.414 42.059 -0.036 0.000 0.896 194 L HN 0.270 nan 8.230 nan 0.000 0.432 195 K N 0.208 120.393 120.400 -0.358 0.000 2.097 195 K HA -0.147 4.169 4.320 -0.005 0.000 0.205 195 K C 1.771 178.157 176.600 -0.356 0.000 1.050 195 K CA 1.311 57.334 56.287 -0.440 0.000 0.938 195 K CB -0.076 32.016 32.500 -0.681 0.000 0.718 195 K HN 0.326 nan 8.250 nan 0.000 0.442 196 N N 0.647 119.161 118.700 -0.311 0.000 2.250 196 N HA -0.071 4.666 4.740 -0.005 0.000 0.181 196 N C 1.632 176.986 175.510 -0.259 0.000 1.017 196 N CA 1.146 54.057 53.050 -0.231 0.000 0.866 196 N CB -0.226 38.170 38.487 -0.151 0.000 0.985 196 N HN 0.205 nan 8.380 nan 0.000 0.429 197 A N 0.815 123.394 122.820 -0.401 0.000 1.929 197 A HA -0.022 4.295 4.320 -0.005 0.000 0.216 197 A C 2.156 179.352 177.584 -0.646 0.000 1.176 197 A CA 0.728 52.393 52.037 -0.620 0.000 0.628 197 A CB -0.529 17.742 19.000 -1.215 0.000 0.816 197 A HN 0.214 nan 8.150 nan 0.000 0.444 198 L N -0.275 120.633 121.223 -0.526 0.000 2.093 198 L HA -0.069 4.268 4.340 -0.005 0.000 0.208 198 L C 2.340 179.111 176.870 -0.165 0.000 1.085 198 L CA 2.688 57.391 54.840 -0.227 0.000 0.755 198 L CB -1.013 40.937 42.059 -0.181 0.000 0.904 198 L HN 0.330 nan 8.230 nan 0.000 0.435 199 T N 0.165 114.607 114.554 -0.186 0.000 2.708 199 T HA -0.105 4.242 4.350 -0.005 0.000 0.266 199 T C 1.957 176.585 174.700 -0.120 0.000 1.037 199 T CA 1.627 63.653 62.100 -0.124 0.000 1.146 199 T CB -0.177 68.618 68.868 -0.122 0.000 0.865 199 T HN 0.182 nan 8.240 nan 0.000 0.435 200 I N 1.651 122.124 120.570 -0.160 0.000 2.226 200 I HA -0.116 4.051 4.170 -0.005 0.000 0.245 200 I C 2.624 178.612 176.117 -0.215 0.000 1.100 200 I CA 1.193 62.395 61.300 -0.164 0.000 1.374 200 I CB -1.540 36.360 38.000 -0.168 0.000 1.057 200 I HN 0.182 nan 8.210 nan 0.000 0.413 201 S N 1.092 116.635 115.700 -0.261 0.000 2.353 201 S HA -0.127 4.340 4.470 -0.005 0.000 0.222 201 S C 2.066 176.615 174.600 -0.087 0.000 1.035 201 S CA 1.099 59.178 58.200 -0.202 0.000 1.025 201 S CB -0.196 62.966 63.200 -0.063 0.000 0.902 201 S HN 0.257 nan 8.310 nan 0.000 0.440 202 I N 1.135 121.676 120.570 -0.048 0.000 2.208 202 I HA -0.134 4.033 4.170 -0.005 0.000 0.245 202 I C 2.306 178.409 176.117 -0.023 0.000 1.097 202 I CA 1.393 62.687 61.300 -0.010 0.000 1.363 202 I CB -1.039 36.956 38.000 -0.009 0.000 1.051 202 I HN 0.321 nan 8.210 nan 0.000 0.413 203 M N 0.647 120.223 119.600 -0.040 0.000 2.358 203 M HA -0.157 4.319 4.480 -0.005 0.000 0.264 203 M C 1.344 177.629 176.300 -0.026 0.000 1.064 203 M CA 1.698 56.981 55.300 -0.028 0.000 1.093 203 M CB -0.791 31.789 32.600 -0.034 0.000 1.401 203 M HN 0.230 nan 8.290 nan 0.000 0.440 204 N N -1.130 117.546 118.700 -0.042 0.000 2.230 204 N HA 0.154 4.891 4.740 -0.005 0.000 0.202 204 N C 0.096 175.594 175.510 -0.021 0.000 1.119 204 N CA -0.155 52.876 53.050 -0.031 0.000 0.851 204 N CB 0.248 38.706 38.487 -0.049 0.000 0.990 204 N HN 0.237 nan 8.380 nan 0.000 0.497 205 R N 0.876 121.366 120.500 -0.017 0.000 4.000 205 R HA -0.181 4.156 4.340 -0.005 0.000 0.348 205 R C -0.465 175.834 176.300 -0.001 0.000 1.204 205 R CA 0.283 56.377 56.100 -0.009 0.000 0.987 205 R CB -1.564 28.727 30.300 -0.014 0.000 1.446 205 R HN 0.251 nan 8.270 nan 0.000 0.555 206 N N 1.594 120.287 118.700 -0.011 0.000 2.671 206 N HA -0.004 4.733 4.740 -0.005 0.000 0.274 206 N C 1.177 176.705 175.510 0.030 0.000 1.188 206 N CA 0.195 53.243 53.050 -0.003 0.000 1.065 206 N CB 0.188 38.651 38.487 -0.040 0.000 1.415 206 N HN 0.371 nan 8.380 nan 0.000 0.511 207 L N 1.689 122.952 121.223 0.066 0.000 2.201 207 L HA -0.099 4.238 4.340 -0.005 0.000 0.212 207 L C 2.288 179.248 176.870 0.149 0.000 1.105 207 L CA 0.779 55.722 54.840 0.171 0.000 0.775 207 L CB -0.240 41.921 42.059 0.171 0.000 0.913 207 L HN 0.440 nan 8.230 nan 0.000 0.440 208 K N 0.199 120.642 120.400 0.071 0.000 2.097 208 K HA -0.174 4.142 4.320 -0.005 0.000 0.206 208 K C 2.042 178.639 176.600 -0.005 0.000 1.049 208 K CA 1.113 57.422 56.287 0.036 0.000 0.933 208 K CB 0.231 32.738 32.500 0.012 0.000 0.717 208 K HN 0.216 nan 8.250 nan 0.000 0.442 209 E N 0.183 120.374 120.200 -0.015 0.000 2.033 209 E HA -0.095 4.252 4.350 -0.005 0.000 0.189 209 E C 2.007 178.579 176.600 -0.047 0.000 0.979 209 E CA 1.012 57.370 56.400 -0.071 0.000 0.802 209 E CB -0.338 29.360 29.700 -0.004 0.000 0.763 209 E HN 0.359 nan 8.360 nan 0.000 0.449 210 A N 1.546 124.386 122.820 0.034 0.000 1.927 210 A HA -0.313 4.004 4.320 -0.005 0.000 0.220 210 A C 2.218 179.695 177.584 -0.179 0.000 1.185 210 A CA 2.357 54.407 52.037 0.021 0.000 0.639 210 A CB -0.665 18.360 19.000 0.042 0.000 0.820 210 A HN 0.206 nan 8.150 nan 0.000 0.451 211 Q N -1.414 118.230 119.800 -0.260 0.000 2.096 211 Q HA -0.229 4.107 4.340 -0.005 0.000 0.204 211 Q C 1.851 177.729 176.000 -0.202 0.000 0.982 211 Q CA 2.460 58.044 55.803 -0.366 0.000 0.850 211 Q CB -0.672 27.969 28.738 -0.161 0.000 0.901 211 Q HN 0.744 nan 8.270 nan 0.000 0.422 212 Y N -0.380 119.753 120.300 -0.279 0.000 2.097 212 Y HA -0.296 4.255 4.550 0.003 0.000 0.282 212 Y C 1.609 177.323 175.900 -0.310 0.000 1.152 212 Y CA 2.102 60.007 58.100 -0.324 0.000 1.136 212 Y CB -0.637 37.541 38.460 -0.471 0.000 0.975 212 Y HN 0.220 nan 8.280 nan 0.000 0.498 213 Y N 0.022 120.201 120.300 -0.201 0.000 2.224 213 Y HA -0.232 4.317 4.550 -0.001 0.000 0.289 213 Y C 2.513 178.266 175.900 -0.245 0.000 1.146 213 Y CA 1.494 59.413 58.100 -0.302 0.000 1.182 213 Y CB -0.803 37.560 38.460 -0.162 0.000 0.983 213 Y HN 0.178 nan 8.280 nan 0.000 0.524 214 I N 0.070 120.590 120.570 -0.083 0.000 2.179 214 I HA -0.352 3.815 4.170 -0.005 0.000 0.242 214 I C 1.856 177.954 176.117 -0.032 0.000 1.088 214 I CA 1.702 62.964 61.300 -0.065 0.000 1.357 214 I CB -0.526 37.365 38.000 -0.183 0.000 1.051 214 I HN 0.330 nan 8.210 nan 0.000 0.409 215 N N 0.157 118.778 118.700 -0.132 0.000 2.104 215 N HA -0.220 4.517 4.740 -0.005 0.000 0.190 215 N C 1.865 177.319 175.510 -0.093 0.000 1.024 215 N CA 0.865 53.850 53.050 -0.109 0.000 0.853 215 N CB -0.046 38.350 38.487 -0.151 0.000 1.008 215 N HN 0.344 nan 8.380 nan 0.000 0.424 216 Q N 0.480 120.144 119.800 -0.226 0.000 2.084 216 Q HA -0.139 4.198 4.340 -0.005 0.000 0.202 216 Q C 1.856 177.908 176.000 0.086 0.000 0.978 216 Q CA 1.181 56.899 55.803 -0.142 0.000 0.844 216 Q CB -0.556 27.950 28.738 -0.387 0.000 0.898 216 Q HN 0.414 nan 8.270 nan 0.000 0.426 217 F N 1.828 121.745 119.950 -0.056 0.000 2.113 217 F HA -0.163 4.360 4.527 -0.007 0.000 0.297 217 F C 2.182 177.989 175.800 0.012 0.000 1.103 217 F CA 1.503 59.501 58.000 -0.004 0.000 1.248 217 F CB -0.053 38.934 39.000 -0.023 0.000 0.999 217 F HN 0.020 nan 8.300 nan 0.000 0.475 218 E N -0.539 119.683 120.200 0.037 0.000 2.160 218 E HA -0.282 4.065 4.350 -0.005 0.000 0.195 218 E C 2.060 178.602 176.600 -0.096 0.000 0.991 218 E CA 1.649 58.014 56.400 -0.059 0.000 0.810 218 E CB -0.514 29.203 29.700 0.027 0.000 0.742 218 E HN 0.637 nan 8.360 nan 0.000 0.466 219 H N -0.802 118.201 119.070 -0.112 0.000 2.387 219 H HA -0.070 4.484 4.556 -0.003 0.000 0.299 219 H C 1.575 176.833 175.328 -0.117 0.000 1.090 219 H CA 1.271 57.266 56.048 -0.088 0.000 1.332 219 H CB -0.194 29.540 29.762 -0.047 0.000 1.386 219 H HN 0.109 nan 8.280 nan 0.000 0.516 220 L N 1.009 122.081 121.223 -0.253 0.000 2.081 220 L HA -0.172 4.164 4.340 -0.005 0.000 0.212 220 L C 2.108 178.771 176.870 -0.346 0.000 1.080 220 L CA 1.736 56.391 54.840 -0.308 0.000 0.754 220 L CB -0.607 41.283 42.059 -0.282 0.000 0.893 220 L HN 0.299 nan 8.230 nan 0.000 0.433 221 K N -1.589 118.593 120.400 -0.364 0.000 2.362 221 K HA -0.089 4.228 4.320 -0.005 0.000 0.200 221 K C 1.885 178.351 176.600 -0.223 0.000 1.046 221 K CA 1.239 57.362 56.287 -0.274 0.000 0.952 221 K CB -0.216 32.137 32.500 -0.245 0.000 0.753 221 K HN 0.309 nan 8.250 nan 0.000 0.466 222 T N 1.367 115.752 114.554 -0.282 0.000 2.896 222 T HA 0.051 4.398 4.350 -0.005 0.000 0.263 222 T C 0.853 175.412 174.700 -0.235 0.000 1.050 222 T CA 0.390 62.341 62.100 -0.248 0.000 1.140 222 T CB -0.012 68.673 68.868 -0.306 0.000 0.877 222 T HN 0.067 nan 8.240 nan 0.000 0.457 223 I N 2.587 122.979 120.570 -0.297 0.000 2.683 223 I HA 0.036 4.203 4.170 -0.005 0.000 0.286 223 I C 0.630 176.654 176.117 -0.154 0.000 1.175 223 I CA -0.104 61.068 61.300 -0.214 0.000 1.429 223 I CB 0.406 38.279 38.000 -0.212 0.000 1.371 223 I HN 0.037 nan 8.210 nan 0.000 0.569 224 K N 6.146 126.472 120.400 -0.124 0.000 2.350 224 K HA 0.037 4.354 4.320 -0.005 0.000 0.279 224 K C 0.346 176.883 176.600 -0.104 0.000 1.027 224 K CA 0.031 56.258 56.287 -0.100 0.000 0.969 224 K CB 0.291 32.743 32.500 -0.081 0.000 0.954 224 K HN 0.695 nan 8.250 nan 0.000 0.474 225 N N 1.148 119.796 118.700 -0.086 0.000 2.800 225 N HA -0.231 4.505 4.740 -0.005 0.000 0.250 225 N C -0.639 174.821 175.510 -0.084 0.000 1.078 225 N CA 0.820 53.822 53.050 -0.080 0.000 0.804 225 N CB -1.128 37.310 38.487 -0.082 0.000 1.135 225 N HN 0.580 nan 8.380 nan 0.000 0.565 226 I N 0.721 121.237 120.570 -0.090 0.000 2.342 226 I HA 0.173 4.340 4.170 -0.005 0.000 0.291 226 I C -0.270 175.810 176.117 -0.062 0.000 1.010 226 I CA -0.318 60.937 61.300 -0.076 0.000 1.308 226 I CB 0.663 38.604 38.000 -0.098 0.000 1.400 226 I HN -0.001 nan 8.210 nan 0.000 0.488 227 S N 8.663 124.341 115.700 -0.037 0.000 2.411 227 S HA 0.359 4.826 4.470 -0.005 0.000 0.304 227 S C 0.039 174.632 174.600 -0.013 0.000 1.098 227 S CA -0.559 57.624 58.200 -0.029 0.000 1.068 227 S CB -0.125 63.061 63.200 -0.024 0.000 1.032 227 S HN 0.344 nan 8.310 nan 0.000 0.511 228 I N 4.121 124.679 120.570 -0.020 0.000 2.436 228 I HA 0.078 4.245 4.170 -0.005 0.000 0.289 228 I C 0.977 177.129 176.117 0.058 0.000 1.083 228 I CA -0.239 61.073 61.300 0.019 0.000 1.372 228 I CB -0.136 37.844 38.000 -0.033 0.000 1.408 228 I HN 0.570 nan 8.210 nan 0.000 0.516 229 N N 5.039 123.795 118.700 0.094 0.000 2.447 229 N HA -0.010 4.726 4.740 -0.005 0.000 0.263 229 N C 1.209 176.756 175.510 0.062 0.000 1.226 229 N CA 0.506 53.557 53.050 0.002 0.000 0.906 229 N CB 1.429 39.804 38.487 -0.186 0.000 1.060 229 N HN 0.796 nan 8.380 nan 0.000 0.468 230 G N 3.595 112.406 108.800 0.018 0.000 2.587 230 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.217 230 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.217 230 G C 1.738 176.696 174.900 0.097 0.000 1.240 230 G CA 1.036 46.165 45.100 0.050 0.000 0.794 230 G HN 0.761 nan 8.290 nan 0.000 0.580 231 C N -0.447 118.898 119.300 0.075 0.000 2.349 231 C HA -0.165 4.292 4.460 -0.005 0.000 0.274 231 C C 2.511 177.676 174.990 0.292 0.000 1.178 231 C CA 1.018 60.151 59.018 0.192 0.000 1.769 231 C CB -1.470 26.342 27.740 0.119 0.000 2.047 231 C HN 0.548 nan 8.230 nan 0.000 0.448 232 Y N 0.305 120.649 120.300 0.075 0.000 2.114 232 Y HA -0.309 4.238 4.550 -0.004 0.000 0.282 232 Y C 2.429 178.315 175.900 -0.023 0.000 1.165 232 Y CA 1.449 59.549 58.100 0.000 0.000 1.148 232 Y CB -0.499 37.966 38.460 0.009 0.000 0.972 232 Y HN 0.401 nan 8.280 nan 0.000 0.504 233 D N 0.315 120.899 120.400 0.307 0.000 2.221 233 D HA -0.174 4.463 4.640 -0.005 0.000 0.204 233 D C 1.832 178.246 176.300 0.191 0.000 0.982 233 D CA 0.696 54.886 54.000 0.317 0.000 0.857 233 D CB -0.117 40.898 40.800 0.359 0.000 0.934 233 D HN 0.174 nan 8.370 nan 0.000 0.475 234 L N 0.305 121.643 121.223 0.193 0.000 2.127 234 L HA 0.123 4.459 4.340 -0.005 0.000 0.203 234 L C 2.103 179.139 176.870 0.276 0.000 1.080 234 L CA 1.460 56.408 54.840 0.180 0.000 0.768 234 L CB -0.539 41.584 42.059 0.106 0.000 0.924 234 L HN 0.016 nan 8.230 nan 0.000 0.444 235 E N -0.426 119.961 120.200 0.313 0.000 2.072 235 E HA -0.202 4.145 4.350 -0.005 0.000 0.191 235 E C 2.271 178.951 176.600 0.133 0.000 0.985 235 E CA 1.302 57.822 56.400 0.200 0.000 0.801 235 E CB -0.088 29.633 29.700 0.034 0.000 0.750 235 E HN 0.550 nan 8.360 nan 0.000 0.452 236 I N 1.292 121.841 120.570 -0.035 0.000 2.315 236 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 236 I C 2.437 178.526 176.117 -0.047 0.000 1.117 236 I CA 0.558 61.746 61.300 -0.186 0.000 1.404 236 I CB -0.281 37.326 38.000 -0.655 0.000 1.071 236 I HN 0.182 nan 8.210 nan 0.000 0.419 237 N N 0.411 119.139 118.700 0.046 0.000 2.244 237 N HA -0.238 4.498 4.740 -0.005 0.000 0.183 237 N C 1.922 177.493 175.510 0.102 0.000 1.016 237 N CA 1.312 54.415 53.050 0.088 0.000 0.866 237 N CB -0.023 38.533 38.487 0.115 0.000 0.980 237 N HN 0.445 nan 8.380 nan 0.000 0.430 238 Y N 1.328 121.641 120.300 0.022 0.000 2.163 238 Y HA -0.031 4.516 4.550 -0.005 0.000 0.288 238 Y C 2.180 178.072 175.900 -0.014 0.000 1.136 238 Y CA 1.215 59.323 58.100 0.013 0.000 1.147 238 Y CB -0.588 37.903 38.460 0.052 0.000 0.987 238 Y HN -0.058 nan 8.280 nan 0.000 0.509 239 L N 0.506 121.670 121.223 -0.098 0.000 2.131 239 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 239 L C 2.471 179.266 176.870 -0.125 0.000 1.092 239 L CA 1.514 56.229 54.840 -0.208 0.000 0.759 239 L CB -0.510 41.523 42.059 -0.044 0.000 0.903 239 L HN 0.215 nan 8.230 nan 0.000 0.435 240 K N -0.608 119.759 120.400 -0.054 0.000 2.057 240 K HA -0.184 4.133 4.320 -0.005 0.000 0.207 240 K C 2.265 178.900 176.600 0.058 0.000 1.049 240 K CA 1.078 57.380 56.287 0.026 0.000 0.931 240 K CB -0.051 32.469 32.500 0.033 0.000 0.714 240 K HN 0.261 nan 8.250 nan 0.000 0.440 241 Q N 0.794 120.564 119.800 -0.049 0.000 2.002 241 Q HA -0.139 4.198 4.340 -0.005 0.000 0.204 241 Q C 2.220 178.164 176.000 -0.093 0.000 0.988 241 Q CA 1.446 57.206 55.803 -0.071 0.000 0.843 241 Q CB -0.450 28.208 28.738 -0.134 0.000 0.908 241 Q HN 0.381 nan 8.270 nan 0.000 0.420 242 I N 0.263 120.680 120.570 -0.255 0.000 2.399 242 I HA -0.311 3.856 4.170 -0.005 0.000 0.254 242 I C 2.309 178.416 176.117 -0.017 0.000 1.146 242 I CA 1.162 62.347 61.300 -0.192 0.000 1.412 242 I CB -0.287 37.490 38.000 -0.373 0.000 1.076 242 I HN 0.197 nan 8.210 nan 0.000 0.432 243 Y N 1.778 122.020 120.300 -0.097 0.000 2.145 243 Y HA -0.297 4.248 4.550 -0.007 0.000 0.286 243 Y C 2.541 178.428 175.900 -0.022 0.000 1.145 243 Y CA 1.691 59.758 58.100 -0.054 0.000 1.148 243 Y CB -0.442 37.986 38.460 -0.053 0.000 0.981 243 Y HN 0.173 nan 8.280 nan 0.000 0.507 244 Q N -1.056 118.676 119.800 -0.113 0.000 2.226 244 Q HA -0.177 4.160 4.340 -0.005 0.000 0.204 244 Q C 2.058 177.984 176.000 -0.123 0.000 0.975 244 Q CA 1.645 57.354 55.803 -0.157 0.000 0.866 244 Q CB -0.420 28.336 28.738 0.031 0.000 0.915 244 Q HN 0.586 nan 8.270 nan 0.000 0.440 245 F N 1.004 120.839 119.950 -0.192 0.000 2.128 245 F HA -0.103 4.421 4.527 -0.005 0.000 0.295 245 F C 1.630 177.313 175.800 -0.195 0.000 1.100 245 F CA 1.110 59.018 58.000 -0.153 0.000 1.260 245 F CB -0.103 38.830 39.000 -0.111 0.000 1.009 245 F HN -0.060 nan 8.300 nan 0.000 0.476 246 L N -0.621 120.406 121.223 -0.326 0.000 2.201 246 L HA -0.178 4.159 4.340 -0.005 0.000 0.212 246 L C 2.211 178.838 176.870 -0.405 0.000 1.105 246 L CA 1.451 56.046 54.840 -0.408 0.000 0.775 246 L CB -1.144 40.776 42.059 -0.233 0.000 0.913 246 L HN 0.181 nan 8.230 nan 0.000 0.440 247 T N -0.942 113.344 114.554 -0.447 0.000 2.668 247 T HA -0.098 4.249 4.350 -0.005 0.000 0.258 247 T C 1.019 175.560 174.700 -0.266 0.000 1.051 247 T CA 1.159 63.029 62.100 -0.384 0.000 1.155 247 T CB -0.044 68.525 68.868 -0.498 0.000 0.864 247 T HN 0.294 nan 8.240 nan 0.000 0.413 248 D N 0.767 121.027 120.400 -0.233 0.000 2.463 248 D HA 0.136 4.773 4.640 -0.005 0.000 0.224 248 D C 0.246 176.447 176.300 -0.166 0.000 1.174 248 D CA -0.065 53.841 54.000 -0.157 0.000 0.829 248 D CB 0.306 41.052 40.800 -0.090 0.000 0.993 248 D HN 0.105 nan 8.370 nan 0.000 0.497 249 K N 1.532 121.743 120.400 -0.316 0.000 2.948 249 K HA -0.195 4.122 4.320 -0.005 0.000 0.253 249 K C 0.179 176.736 176.600 -0.072 0.000 0.970 249 K CA 0.254 56.296 56.287 -0.409 0.000 0.716 249 K CB -1.608 30.723 32.500 -0.283 0.000 1.249 249 K HN 0.338 nan 8.250 nan 0.000 0.483 250 N N 1.247 119.972 118.700 0.042 0.000 2.497 250 N HA 0.023 4.760 4.740 -0.005 0.000 0.268 250 N C 1.126 176.810 175.510 0.291 0.000 1.171 250 N CA 0.099 53.230 53.050 0.135 0.000 0.948 250 N CB 0.613 39.152 38.487 0.087 0.000 1.069 250 N HN 0.266 nan 8.380 nan 0.000 0.460 251 I N 2.855 123.550 120.570 0.208 0.000 2.353 251 I HA -0.197 3.970 4.170 -0.005 0.000 0.248 251 I C 1.124 177.317 176.117 0.127 0.000 1.119 251 I CA 0.914 62.321 61.300 0.179 0.000 1.417 251 I CB 0.071 38.142 38.000 0.117 0.000 1.078 251 I HN 0.510 nan 8.210 nan 0.000 0.421 252 D N 0.651 121.112 120.400 0.101 0.000 2.106 252 D HA -0.190 4.446 4.640 -0.005 0.000 0.191 252 D C 2.376 178.717 176.300 0.069 0.000 0.997 252 D CA 1.667 55.711 54.000 0.073 0.000 0.834 252 D CB -0.076 40.759 40.800 0.058 0.000 0.956 252 D HN 0.267 nan 8.370 nan 0.000 0.448 253 S N -0.721 115.029 115.700 0.083 0.000 2.370 253 S HA -0.219 4.247 4.470 -0.005 0.000 0.226 253 S C 1.835 176.423 174.600 -0.020 0.000 1.033 253 S CA 0.923 59.154 58.200 0.051 0.000 1.011 253 S CB -0.483 62.772 63.200 0.092 0.000 0.852 253 S HN 0.376 nan 8.310 nan 0.000 0.457 254 Y N 2.183 122.369 120.300 -0.189 0.000 2.181 254 Y HA -0.090 4.457 4.550 -0.006 0.000 0.288 254 Y C 1.912 177.674 175.900 -0.230 0.000 1.146 254 Y CA 1.183 59.018 58.100 -0.442 0.000 1.164 254 Y CB -0.446 37.502 38.460 -0.853 0.000 0.982 254 Y HN 0.149 nan 8.280 nan 0.000 0.515 255 L N -0.048 121.246 121.223 0.118 0.000 1.994 255 L HA -0.297 4.040 4.340 -0.005 0.000 0.208 255 L C 2.140 179.024 176.870 0.023 0.000 1.071 255 L CA 2.042 56.941 54.840 0.098 0.000 0.745 255 L CB -0.851 41.257 42.059 0.082 0.000 0.892 255 L HN 0.324 nan 8.230 nan 0.000 0.431 256 N N -0.107 118.597 118.700 0.008 0.000 2.061 256 N HA -0.229 4.508 4.740 -0.005 0.000 0.193 256 N C 1.917 177.428 175.510 0.003 0.000 1.030 256 N CA 1.148 54.202 53.050 0.007 0.000 0.856 256 N CB -0.196 38.297 38.487 0.009 0.000 1.023 256 N HN 0.350 nan 8.380 nan 0.000 0.424 257 A N 0.896 123.671 122.820 -0.075 0.000 1.908 257 A HA -0.124 4.192 4.320 -0.005 0.000 0.218 257 A C 2.422 180.052 177.584 0.075 0.000 1.181 257 A CA 1.349 53.350 52.037 -0.059 0.000 0.627 257 A CB -0.795 17.968 19.000 -0.396 0.000 0.818 257 A HN 0.124 nan 8.150 nan 0.000 0.445 258 V N 0.524 120.404 119.914 -0.055 0.000 2.427 258 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 258 V C 2.314 178.445 176.094 0.061 0.000 1.051 258 V CA 2.139 64.443 62.300 0.006 0.000 1.048 258 V CB -1.125 30.713 31.823 0.024 0.000 0.666 258 V HN 0.761 nan 8.190 nan 0.000 0.456 259 N N -0.027 118.704 118.700 0.052 0.000 2.120 259 N HA -0.166 4.571 4.740 -0.005 0.000 0.188 259 N C 1.885 177.426 175.510 0.050 0.000 1.024 259 N CA 1.204 54.282 53.050 0.047 0.000 0.852 259 N CB 0.020 38.527 38.487 0.032 0.000 1.003 259 N HN 0.291 nan 8.380 nan 0.000 0.424 260 I N 1.788 122.404 120.570 0.076 0.000 2.127 260 I HA -0.277 3.890 4.170 -0.005 0.000 0.241 260 I C 2.284 178.470 176.117 0.114 0.000 1.075 260 I CA 1.210 62.552 61.300 0.070 0.000 1.334 260 I CB -1.207 36.906 38.000 0.187 0.000 1.040 260 I HN 0.267 nan 8.210 nan 0.000 0.405 261 I N 1.106 121.775 120.570 0.166 0.000 2.236 261 I HA -0.376 3.791 4.170 -0.005 0.000 0.249 261 I C 2.364 178.644 176.117 0.272 0.000 1.102 261 I CA 1.855 63.258 61.300 0.172 0.000 1.365 261 I CB -0.560 37.443 38.000 0.005 0.000 1.051 261 I HN 0.375 nan 8.210 nan 0.000 0.420 262 N N 1.404 120.205 118.700 0.168 0.000 2.084 262 N HA -0.189 4.548 4.740 -0.005 0.000 0.190 262 N C 1.794 177.349 175.510 0.076 0.000 1.030 262 N CA 1.469 54.602 53.050 0.139 0.000 0.849 262 N CB -0.083 38.449 38.487 0.074 0.000 1.012 262 N HN 0.092 nan 8.380 nan 0.000 0.423 263 I N 0.306 120.873 120.570 -0.004 0.000 2.248 263 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 263 I C 1.585 177.629 176.117 -0.121 0.000 1.107 263 I CA 1.131 62.364 61.300 -0.112 0.000 1.373 263 I CB -1.338 36.524 38.000 -0.230 0.000 1.055 263 I HN 0.134 nan 8.210 nan 0.000 0.418 264 F N 1.070 121.029 119.950 0.015 0.000 2.269 264 F HA -0.197 4.326 4.527 -0.006 0.000 0.301 264 F C 2.523 178.310 175.800 -0.020 0.000 1.082 264 F CA 1.484 59.490 58.000 0.010 0.000 1.360 264 F CB -0.542 38.474 39.000 0.025 0.000 1.041 264 F HN 0.103 nan 8.300 nan 0.000 0.512 265 K N 0.323 120.781 120.400 0.096 0.000 2.076 265 K HA -0.105 4.212 4.320 -0.005 0.000 0.204 265 K C 2.034 178.583 176.600 -0.085 0.000 1.051 265 K CA 0.990 57.183 56.287 -0.156 0.000 0.949 265 K CB -0.049 32.187 32.500 -0.439 0.000 0.726 265 K HN 0.070 nan 8.250 nan 0.000 0.443 266 I N 2.554 123.091 120.570 -0.054 0.000 2.286 266 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 266 I C 2.314 178.407 176.117 -0.040 0.000 1.115 266 I CA 1.360 62.630 61.300 -0.049 0.000 1.392 266 I CB -0.845 37.127 38.000 -0.047 0.000 1.065 266 I HN 0.348 nan 8.210 nan 0.000 0.418 267 I N -1.899 118.651 120.570 -0.034 0.000 3.684 267 I HA 0.340 4.506 4.170 -0.005 0.000 0.304 267 I C 1.412 177.530 176.117 0.001 0.000 1.278 267 I CA 0.784 62.069 61.300 -0.025 0.000 1.272 267 I CB -0.173 37.801 38.000 -0.043 0.000 1.029 267 I HN 0.295 nan 8.210 nan 0.000 0.458 268 G N 1.725 110.528 108.800 0.005 0.000 2.176 268 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.232 268 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.232 268 G C 0.109 175.029 174.900 0.034 0.000 0.986 268 G CA -0.268 44.836 45.100 0.007 0.000 0.643 268 G HN 0.315 nan 8.290 nan 0.000 0.522 269 K N 1.665 122.122 120.400 0.095 0.000 2.081 269 K HA 0.224 4.541 4.320 -0.005 0.000 0.230 269 K C 1.441 178.083 176.600 0.070 0.000 1.199 269 K CA -0.123 56.232 56.287 0.113 0.000 1.130 269 K CB 0.471 33.137 32.500 0.275 0.000 1.386 269 K HN 0.421 nan 8.250 nan 0.000 0.280 270 E N 1.637 121.853 120.200 0.027 0.000 2.035 270 E HA -0.224 4.123 4.350 -0.005 0.000 0.204 270 E C 0.968 177.579 176.600 0.019 0.000 1.025 270 E CA 1.578 57.990 56.400 0.020 0.000 0.835 270 E CB 0.137 29.837 29.700 0.000 0.000 0.764 270 E HN 0.470 nan 8.360 nan 0.000 0.457 271 D N 0.561 120.946 120.400 -0.025 0.000 2.123 271 D HA -0.139 4.498 4.640 -0.005 0.000 0.196 271 D C 2.061 178.288 176.300 -0.122 0.000 0.992 271 D CA 0.640 54.602 54.000 -0.063 0.000 0.833 271 D CB -0.203 40.550 40.800 -0.079 0.000 0.954 271 D HN 0.136 nan 8.370 nan 0.000 0.455 272 I N 1.100 121.564 120.570 -0.177 0.000 2.264 272 I HA -0.241 3.925 4.170 -0.005 0.000 0.248 272 I C 2.380 178.270 176.117 -0.380 0.000 1.111 272 I CA 1.215 62.280 61.300 -0.392 0.000 1.382 272 I CB -1.284 36.298 38.000 -0.696 0.000 1.060 272 I HN 0.217 nan 8.210 nan 0.000 0.418 273 H N 1.909 120.830 119.070 -0.248 0.000 2.276 273 H HA -0.179 4.374 4.556 -0.005 0.000 0.301 273 H C 2.467 177.711 175.328 -0.140 0.000 1.073 273 H CA 2.046 58.008 56.048 -0.143 0.000 1.311 273 H CB 0.003 29.749 29.762 -0.026 0.000 1.379 273 H HN 0.185 nan 8.280 nan 0.000 0.494 274 R N 0.338 120.804 120.500 -0.058 0.000 2.113 274 R HA -0.163 4.173 4.340 -0.005 0.000 0.244 274 R C 2.716 178.912 176.300 -0.174 0.000 1.142 274 R CA 1.880 57.923 56.100 -0.094 0.000 0.953 274 R CB -0.464 29.819 30.300 -0.029 0.000 0.860 274 R HN 0.236 nan 8.270 nan 0.000 0.438 275 S N 0.398 115.984 115.700 -0.190 0.000 2.351 275 S HA -0.110 4.357 4.470 -0.005 0.000 0.220 275 S C 2.016 176.469 174.600 -0.246 0.000 1.035 275 S CA 1.500 59.578 58.200 -0.203 0.000 1.031 275 S CB -0.270 62.795 63.200 -0.224 0.000 0.928 275 S HN 0.424 nan 8.310 nan 0.000 0.433 276 L N 1.106 122.111 121.223 -0.363 0.000 2.265 276 L HA -0.039 4.297 4.340 -0.005 0.000 0.215 276 L C 2.368 179.061 176.870 -0.294 0.000 1.117 276 L CA 0.539 55.123 54.840 -0.427 0.000 0.782 276 L CB -0.519 41.110 42.059 -0.717 0.000 0.914 276 L HN 0.263 nan 8.230 nan 0.000 0.441 277 V N 0.029 119.754 119.914 -0.316 0.000 2.255 277 V HA -0.228 3.889 4.120 -0.005 0.000 0.243 277 V C 2.258 178.277 176.094 -0.125 0.000 1.038 277 V CA 1.684 63.840 62.300 -0.239 0.000 1.008 277 V CB -0.390 31.248 31.823 -0.309 0.000 0.645 277 V HN 0.454 nan 8.190 nan 0.000 0.449 278 E N -0.272 119.857 120.200 -0.119 0.000 2.267 278 E HA -0.272 4.075 4.350 -0.005 0.000 0.197 278 E C 2.104 178.674 176.600 -0.050 0.000 0.998 278 E CA 1.263 57.621 56.400 -0.070 0.000 0.830 278 E CB -0.022 29.635 29.700 -0.072 0.000 0.751 278 E HN 0.684 nan 8.360 nan 0.000 0.491 279 E N 0.569 120.733 120.200 -0.060 0.000 2.060 279 E HA -0.130 4.216 4.350 -0.005 0.000 0.189 279 E C 2.023 178.637 176.600 0.024 0.000 0.974 279 E CA 0.226 56.617 56.400 -0.016 0.000 0.808 279 E CB 0.096 29.790 29.700 -0.009 0.000 0.768 279 E HN 0.100 nan 8.360 nan 0.000 0.453 280 L N 1.002 122.246 121.223 0.035 0.000 2.191 280 L HA -0.115 4.222 4.340 -0.005 0.000 0.212 280 L C 2.088 178.978 176.870 0.033 0.000 1.103 280 L CA 1.736 56.592 54.840 0.027 0.000 0.769 280 L CB -0.609 41.452 42.059 0.003 0.000 0.908 280 L HN 0.112 nan 8.230 nan 0.000 0.438 281 T N -0.275 114.294 114.554 0.026 0.000 2.643 281 T HA -0.203 4.143 4.350 -0.005 0.000 0.264 281 T C 1.848 176.581 174.700 0.054 0.000 1.045 281 T CA 1.923 64.050 62.100 0.045 0.000 1.155 281 T CB -0.123 68.756 68.868 0.019 0.000 0.863 281 T HN 0.344 nan 8.240 nan 0.000 0.420 282 K N 0.728 121.147 120.400 0.031 0.000 2.020 282 K HA -0.054 4.263 4.320 -0.005 0.000 0.212 282 K C 2.267 178.895 176.600 0.047 0.000 1.050 282 K CA 1.180 57.486 56.287 0.031 0.000 0.929 282 K CB -0.388 32.119 32.500 0.012 0.000 0.714 282 K HN 0.200 nan 8.250 nan 0.000 0.443 283 I N 1.275 121.872 120.570 0.046 0.000 2.361 283 I HA -0.245 3.922 4.170 -0.005 0.000 0.251 283 I C 1.613 177.792 176.117 0.104 0.000 1.133 283 I CA 1.670 63.003 61.300 0.055 0.000 1.413 283 I CB -0.369 37.651 38.000 0.033 0.000 1.073 283 I HN 0.062 nan 8.210 nan 0.000 0.424 284 S N 1.131 116.911 115.700 0.134 0.000 2.387 284 S HA -0.020 4.447 4.470 -0.005 0.000 0.226 284 S C 2.189 176.915 174.600 0.210 0.000 1.026 284 S CA 1.089 59.422 58.200 0.222 0.000 0.972 284 S CB -0.243 63.117 63.200 0.267 0.000 0.814 284 S HN 0.661 nan 8.310 nan 0.000 0.477 285 A N 2.268 125.172 122.820 0.140 0.000 1.851 285 A HA -0.167 4.149 4.320 -0.005 0.000 0.216 285 A C 1.892 179.538 177.584 0.104 0.000 1.195 285 A CA 1.602 53.705 52.037 0.110 0.000 0.622 285 A CB -0.614 18.428 19.000 0.070 0.000 0.831 285 A HN 0.467 nan 8.150 nan 0.000 0.444 286 K N -0.399 120.050 120.400 0.081 0.000 2.520 286 K HA -0.110 4.207 4.320 -0.005 0.000 0.197 286 K C 0.807 177.454 176.600 0.079 0.000 1.043 286 K CA 1.088 57.412 56.287 0.063 0.000 0.944 286 K CB 0.022 32.547 32.500 0.042 0.000 0.770 286 K HN 0.383 nan 8.250 nan 0.000 0.480 287 E N 0.245 120.522 120.200 0.129 0.000 2.498 287 E HA 0.043 4.390 4.350 -0.005 0.000 0.203 287 E C -0.451 176.324 176.600 0.291 0.000 1.013 287 E CA 0.052 56.549 56.400 0.161 0.000 0.927 287 E CB 0.648 30.433 29.700 0.142 0.000 1.012 287 E HN 0.049 nan 8.360 nan 0.000 0.482 288 K N -0.009 120.532 120.400 0.235 0.000 3.181 288 K HA -0.178 4.138 4.320 -0.005 0.000 0.269 288 K C -0.558 176.189 176.600 0.246 0.000 1.097 288 K CA 0.547 56.947 56.287 0.188 0.000 0.783 288 K CB -2.052 30.523 32.500 0.125 0.000 1.267 288 K HN 0.052 nan 8.250 nan 0.000 0.484 289 F N -0.684 119.300 119.950 0.057 0.000 2.620 289 F HA 0.412 4.936 4.527 -0.005 0.000 0.320 289 F C 0.462 176.282 175.800 0.033 0.000 1.069 289 F CA -0.593 57.434 58.000 0.045 0.000 0.953 289 F CB 2.061 41.113 39.000 0.088 0.000 1.322 289 F HN -0.137 nan 8.300 nan 0.000 0.479 290 T N 3.588 118.226 114.554 0.140 0.000 2.963 290 T HA 0.336 4.683 4.350 -0.005 0.000 0.328 290 T C -2.556 172.211 174.700 0.112 0.000 1.048 290 T CA -1.104 61.051 62.100 0.092 0.000 1.033 290 T CB 0.874 69.746 68.868 0.007 0.000 1.010 290 T HN 0.235 nan 8.240 nan 0.000 0.469 291 P HA 0.148 nan 4.420 nan 0.000 0.269 291 P C -2.538 174.831 177.300 0.115 0.000 1.205 291 P CA -0.885 62.332 63.100 0.194 0.000 0.780 291 P CB -0.319 31.499 31.700 0.197 0.000 0.858 292 P HA -0.085 nan 4.420 nan 0.000 0.270 292 P C 1.026 178.362 177.300 0.061 0.000 1.216 292 P CA 0.161 63.307 63.100 0.078 0.000 0.788 292 P CB 0.184 31.940 31.700 0.094 0.000 0.883 293 K N -0.376 120.051 120.400 0.044 0.000 2.589 293 K HA -0.146 4.171 4.320 -0.005 0.000 0.195 293 K C 0.156 176.781 176.600 0.042 0.000 1.042 293 K CA 1.125 57.434 56.287 0.036 0.000 0.940 293 K CB -0.231 32.284 32.500 0.026 0.000 0.776 293 K HN 0.316 nan 8.250 nan 0.000 0.487 294 E N 0.000 120.232 120.200 0.054 0.000 2.725 294 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 294 E CA 0.000 56.435 56.400 0.059 0.000 0.976 294 E CB 0.000 29.745 29.700 0.075 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440