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 2vs8_1_K DATA FIRST_RESID 6 DATA SEQUENCE NVSGISAYLL GLIIGDGGLY KLKYKGNRSE YRVVITQKSE NLIKQHIAPL DATA SEQUENCE MQFLIDELNV KSKIQIVKGD TRYELRVSSK KLYYYFANML ERIRLFNMRE DATA SEQUENCE QIAFIKGLYV AEGDKTLKRL RIWNKNKALL EIVSRWLNNL GVRNTIHLDD DATA SEQUENCE HRHGVYVLNI SLRDRIKFVH TILSSHL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.566 175.510 0.093 0.000 1.280 6 N CA 0.000 53.095 53.050 0.075 0.000 0.885 6 N CB 0.000 38.505 38.487 0.029 0.000 1.341 7 V N -0.075 119.938 119.914 0.165 0.000 1.641 7 V HA -0.394 3.862 4.120 0.227 0.000 0.051 7 V C 1.807 177.964 176.094 0.106 0.000 0.896 7 V CA 2.532 64.930 62.300 0.164 0.000 1.748 7 V CB -1.761 30.123 31.823 0.103 0.000 1.701 7 V HN 0.793 nan 8.190 nan 0.000 0.822 8 S N -0.872 114.861 115.700 0.056 0.000 2.497 8 S HA 0.212 4.819 4.470 0.227 0.000 0.221 8 S C 1.755 176.341 174.600 -0.022 0.000 1.037 8 S CA 1.071 59.267 58.200 -0.008 0.000 0.920 8 S CB 0.712 63.864 63.200 -0.081 0.000 0.800 8 S HN 0.942 nan 8.310 nan 0.000 0.505 9 G N 2.437 111.247 108.800 0.017 0.000 2.394 9 G HA2 0.057 4.153 3.960 0.227 0.000 0.214 9 G HA3 0.057 4.153 3.960 0.227 0.000 0.214 9 G C 1.376 176.352 174.900 0.127 0.000 1.176 9 G CA 0.765 45.885 45.100 0.034 0.000 0.786 9 G HN 0.506 nan 8.290 nan 0.000 0.533 10 I N 1.070 121.737 120.570 0.162 0.000 2.286 10 I HA -0.170 4.136 4.170 0.227 0.000 0.248 10 I C 2.967 179.290 176.117 0.343 0.000 1.115 10 I CA 0.968 62.416 61.300 0.246 0.000 1.392 10 I CB -0.165 38.001 38.000 0.278 0.000 1.065 10 I HN 0.093 nan 8.210 nan 0.000 0.418 11 S N 0.579 116.463 115.700 0.307 0.000 2.368 11 S HA -0.114 4.493 4.470 0.227 0.000 0.224 11 S C 2.271 177.141 174.600 0.450 0.000 1.029 11 S CA 1.293 59.738 58.200 0.408 0.000 0.988 11 S CB -0.255 63.105 63.200 0.267 0.000 0.838 11 S HN 0.538 nan 8.310 nan 0.000 0.462 12 A N 0.353 123.324 122.820 0.252 0.000 1.902 12 A HA -0.129 4.327 4.320 0.227 0.000 0.217 12 A C 1.950 179.768 177.584 0.390 0.000 1.181 12 A CA 1.619 53.834 52.037 0.297 0.000 0.623 12 A CB -0.970 18.051 19.000 0.035 0.000 0.818 12 A HN 0.609 nan 8.150 nan 0.000 0.443 13 Y N 0.481 120.895 120.300 0.190 0.000 2.181 13 Y HA -0.145 4.568 4.550 0.273 0.000 0.288 13 Y C 1.895 177.859 175.900 0.106 0.000 1.146 13 Y CA 1.916 60.089 58.100 0.120 0.000 1.164 13 Y CB -0.237 38.274 38.460 0.085 0.000 0.982 13 Y HN 0.213 nan 8.280 nan 0.000 0.515 14 L N -0.899 120.432 121.223 0.179 0.000 2.156 14 L HA -0.146 4.330 4.340 0.227 0.000 0.208 14 L C 2.315 179.107 176.870 -0.130 0.000 1.095 14 L CA 0.713 55.566 54.840 0.023 0.000 0.770 14 L CB -0.554 41.638 42.059 0.221 0.000 0.914 14 L HN 0.293 nan 8.230 nan 0.000 0.439 15 L N 0.248 121.519 121.223 0.081 0.000 2.056 15 L HA -0.057 4.420 4.340 0.227 0.000 0.207 15 L C 2.413 179.320 176.870 0.061 0.000 1.078 15 L CA 1.998 56.902 54.840 0.106 0.000 0.749 15 L CB -1.022 41.337 42.059 0.499 0.000 0.901 15 L HN 0.143 nan 8.230 nan 0.000 0.433 16 G N -0.199 108.523 108.800 -0.130 0.000 2.513 16 G HA2 -0.306 3.791 3.960 0.227 0.000 0.219 16 G HA3 -0.306 3.791 3.960 0.227 0.000 0.219 16 G C 1.591 176.249 174.900 -0.404 0.000 1.160 16 G CA 1.433 46.135 45.100 -0.664 0.000 0.767 16 G HN 0.449 nan 8.290 nan 0.000 0.571 17 L N -0.099 120.904 121.223 -0.367 0.000 2.141 17 L HA 0.065 4.541 4.340 0.227 0.000 0.209 17 L C 2.820 179.575 176.870 -0.191 0.000 1.094 17 L CA 0.391 55.063 54.840 -0.280 0.000 0.763 17 L CB -0.262 41.617 42.059 -0.300 0.000 0.908 17 L HN 0.221 nan 8.230 nan 0.000 0.437 18 I N -0.584 119.862 120.570 -0.207 0.000 2.233 18 I HA -0.258 4.048 4.170 0.227 0.000 0.243 18 I C 2.349 178.389 176.117 -0.130 0.000 1.093 18 I CA 0.911 62.096 61.300 -0.192 0.000 1.380 18 I CB -0.150 37.660 38.000 -0.317 0.000 1.067 18 I HN 0.128 nan 8.210 nan 0.000 0.413 19 I N 1.031 121.549 120.570 -0.086 0.000 2.179 19 I HA -0.181 4.125 4.170 0.227 0.000 0.242 19 I C 2.643 178.736 176.117 -0.040 0.000 1.088 19 I CA 1.823 63.107 61.300 -0.025 0.000 1.357 19 I CB -2.114 35.946 38.000 0.100 0.000 1.051 19 I HN 0.235 nan 8.210 nan 0.000 0.409 20 G N 0.661 109.413 108.800 -0.079 0.000 2.524 20 G HA2 -0.204 3.892 3.960 0.227 0.000 0.215 20 G HA3 -0.204 3.892 3.960 0.227 0.000 0.215 20 G C 1.001 175.872 174.900 -0.047 0.000 1.239 20 G CA 0.844 45.903 45.100 -0.069 0.000 0.798 20 G HN 0.316 nan 8.290 nan 0.000 0.557 21 D N 0.031 120.396 120.400 -0.058 0.000 2.402 21 D HA 0.358 5.134 4.640 0.227 0.000 0.216 21 D C 1.088 177.384 176.300 -0.006 0.000 1.128 21 D CA 0.543 54.525 54.000 -0.029 0.000 0.833 21 D CB 0.880 41.663 40.800 -0.029 0.000 0.971 21 D HN 0.340 nan 8.370 nan 0.000 0.503 22 G N -1.107 107.683 108.800 -0.018 0.000 3.265 22 G HA2 0.670 4.766 3.960 0.227 0.000 0.171 22 G HA3 0.670 4.766 3.960 0.227 0.000 0.171 22 G C -0.240 174.650 174.900 -0.016 0.000 1.110 22 G CA -0.037 45.073 45.100 0.016 0.000 0.855 22 G HN 0.241 nan 8.290 nan 0.000 0.658 23 G N -1.582 107.129 108.800 -0.147 0.000 2.356 23 G HA2 0.500 4.596 3.960 0.227 0.000 0.294 23 G HA3 0.500 4.596 3.960 0.227 0.000 0.294 23 G C -2.088 172.405 174.900 -0.678 0.000 1.423 23 G CA -0.784 44.029 45.100 -0.478 0.000 0.806 23 G HN 0.690 nan 8.290 nan 0.000 0.527 24 L N 0.762 121.550 121.223 -0.724 0.000 2.316 24 L HA 0.529 5.006 4.340 0.227 0.000 0.280 24 L C -1.318 175.377 176.870 -0.292 0.000 1.006 24 L CA -0.759 53.873 54.840 -0.347 0.000 0.836 24 L CB 1.457 43.364 42.059 -0.254 0.000 1.221 24 L HN 0.485 nan 8.230 nan 0.000 0.418 25 Y N 2.226 122.695 120.300 0.281 0.000 2.341 25 Y HA 0.390 5.093 4.550 0.255 0.000 0.338 25 Y C 0.050 175.861 175.900 -0.148 0.000 0.965 25 Y CA -0.972 57.184 58.100 0.093 0.000 1.108 25 Y CB 1.786 40.261 38.460 0.024 0.000 1.180 25 Y HN 0.362 nan 8.280 nan 0.000 0.458 26 K N 4.697 125.034 120.400 -0.106 0.000 2.334 26 K HA 0.442 4.898 4.320 0.227 0.000 0.265 26 K C -1.508 174.860 176.600 -0.388 0.000 1.039 26 K CA -0.465 55.523 56.287 -0.498 0.000 0.920 26 K CB 0.440 32.677 32.500 -0.439 0.000 1.160 26 K HN 0.542 nan 8.250 nan 0.000 0.451 27 L N 3.227 124.136 121.223 -0.524 0.000 2.343 27 L HA 0.468 4.944 4.340 0.227 0.000 0.275 27 L C -0.338 176.128 176.870 -0.674 0.000 1.056 27 L CA -0.665 53.859 54.840 -0.526 0.000 0.804 27 L CB 1.188 42.888 42.059 -0.598 0.000 1.203 27 L HN 0.519 nan 8.230 nan 0.000 0.440 28 K N 2.176 122.260 120.400 -0.527 0.000 2.463 28 K HA 0.583 5.039 4.320 0.227 0.000 0.255 28 K C -1.138 175.298 176.600 -0.274 0.000 0.942 28 K CA -0.305 55.745 56.287 -0.396 0.000 0.814 28 K CB 1.635 34.019 32.500 -0.194 0.000 1.122 28 K HN 0.156 nan 8.250 nan 0.000 0.425 29 Y N 0.538 120.802 120.300 -0.061 0.000 2.631 29 Y HA 0.406 5.092 4.550 0.227 0.000 0.328 29 Y C 0.262 176.145 175.900 -0.030 0.000 1.118 29 Y CA -1.586 56.487 58.100 -0.044 0.000 1.206 29 Y CB 0.822 39.258 38.460 -0.041 0.000 1.337 29 Y HN 0.360 nan 8.280 nan 0.000 0.515 30 K N 0.643 121.141 120.400 0.162 0.000 2.322 30 K HA 0.661 5.117 4.320 0.227 0.000 0.283 30 K C -0.295 176.350 176.600 0.076 0.000 1.042 30 K CA -0.260 56.075 56.287 0.079 0.000 0.958 30 K CB 0.571 33.097 32.500 0.043 0.000 0.984 30 K HN 0.805 nan 8.250 nan 0.000 0.473 31 G N 2.008 110.841 108.800 0.056 0.000 2.659 31 G HA2 0.218 4.315 3.960 0.227 0.000 0.296 31 G HA3 0.218 4.315 3.960 0.227 0.000 0.296 31 G C -1.350 173.573 174.900 0.039 0.000 1.369 31 G CA -1.224 43.903 45.100 0.044 0.000 0.937 31 G HN 0.751 nan 8.290 nan 0.000 0.485 32 N N 0.910 119.629 118.700 0.031 0.000 3.188 32 N HA 0.189 5.065 4.740 0.227 0.000 0.279 32 N C 0.611 176.134 175.510 0.022 0.000 1.213 32 N CA -0.297 52.767 53.050 0.022 0.000 1.138 32 N CB 0.531 39.026 38.487 0.013 0.000 1.417 32 N HN 0.278 nan 8.380 nan 0.000 0.526 33 R N 0.505 121.036 120.500 0.052 0.000 2.637 33 R HA 0.402 4.878 4.340 0.227 0.000 0.269 33 R C 0.233 176.497 176.300 -0.059 0.000 1.089 33 R CA -0.185 55.957 56.100 0.069 0.000 1.177 33 R CB 0.809 31.224 30.300 0.192 0.000 1.091 33 R HN 0.382 nan 8.270 nan 0.000 0.540 34 S N -0.615 115.022 115.700 -0.105 0.000 2.625 34 S HA 0.500 5.106 4.470 0.227 0.000 0.271 34 S C -1.217 173.196 174.600 -0.312 0.000 1.161 34 S CA -0.988 56.998 58.200 -0.356 0.000 0.820 34 S CB 2.648 65.689 63.200 -0.265 0.000 1.137 34 S HN 0.696 nan 8.310 nan 0.000 0.470 35 E N -0.229 119.652 120.200 -0.532 0.000 2.390 35 E HA 0.513 4.999 4.350 0.227 0.000 0.280 35 E C -2.251 174.054 176.600 -0.492 0.000 0.992 35 E CA -0.701 55.546 56.400 -0.255 0.000 0.790 35 E CB 1.670 31.349 29.700 -0.035 0.000 1.248 35 E HN 0.707 nan 8.360 nan 0.000 0.447 36 Y N 1.563 121.786 120.300 -0.129 0.000 2.326 36 Y HA 0.480 5.163 4.550 0.222 0.000 0.331 36 Y C -0.092 175.796 175.900 -0.020 0.000 0.962 36 Y CA -0.854 57.094 58.100 -0.253 0.000 1.167 36 Y CB 1.693 39.942 38.460 -0.352 0.000 1.148 36 Y HN 0.209 nan 8.280 nan 0.000 0.463 37 R N 1.934 122.545 120.500 0.185 0.000 2.664 37 R HA 0.791 5.268 4.340 0.227 0.000 0.286 37 R C -1.375 175.101 176.300 0.293 0.000 0.967 37 R CA -1.173 55.088 56.100 0.267 0.000 0.933 37 R CB 2.266 32.736 30.300 0.283 0.000 1.146 37 R HN 0.343 nan 8.270 nan 0.000 0.468 38 V N 3.035 123.088 119.914 0.232 0.000 2.409 38 V HA 0.420 4.676 4.120 0.227 0.000 0.291 38 V C -0.530 175.627 176.094 0.106 0.000 1.020 38 V CA -0.713 61.670 62.300 0.138 0.000 0.848 38 V CB 1.826 33.752 31.823 0.171 0.000 0.990 38 V HN 0.441 nan 8.190 nan 0.000 0.430 39 V N 6.448 126.395 119.914 0.056 0.000 2.638 39 V HA 0.568 4.824 4.120 0.227 0.000 0.306 39 V C -0.544 175.565 176.094 0.026 0.000 1.052 39 V CA -0.407 61.954 62.300 0.102 0.000 0.885 39 V CB 2.158 34.139 31.823 0.264 0.000 0.999 39 V HN 0.724 nan 8.190 nan 0.000 0.424 40 I N 4.067 124.657 120.570 0.032 0.000 2.436 40 I HA 0.546 4.852 4.170 0.227 0.000 0.289 40 I C 0.189 176.338 176.117 0.054 0.000 1.010 40 I CA -0.327 60.981 61.300 0.014 0.000 1.098 40 I CB 2.432 40.425 38.000 -0.012 0.000 1.266 40 I HN 0.727 nan 8.210 nan 0.000 0.434 41 T N 2.238 116.823 114.554 0.052 0.000 2.895 41 T HA 0.785 5.272 4.350 0.227 0.000 0.283 41 T C -0.640 174.098 174.700 0.063 0.000 1.014 41 T CA -0.713 61.429 62.100 0.070 0.000 1.037 41 T CB 2.317 71.220 68.868 0.059 0.000 1.006 41 T HN 0.542 nan 8.240 nan 0.000 0.468 42 Q N 0.116 119.975 119.800 0.098 0.000 2.479 42 Q HA 0.356 4.832 4.340 0.227 0.000 0.276 42 Q C 0.512 176.603 176.000 0.151 0.000 0.989 42 Q CA -0.759 55.102 55.803 0.097 0.000 0.864 42 Q CB 2.169 30.959 28.738 0.086 0.000 1.444 42 Q HN 0.791 nan 8.270 nan 0.000 0.388 43 K N 0.454 120.924 120.400 0.118 0.000 2.002 43 K HA -0.014 4.442 4.320 0.227 0.000 0.209 43 K C 0.163 176.915 176.600 0.254 0.000 1.048 43 K CA 1.388 57.760 56.287 0.142 0.000 0.930 43 K CB -0.133 32.415 32.500 0.080 0.000 0.714 43 K HN 0.624 nan 8.250 nan 0.000 0.438 44 S N 0.765 116.563 115.700 0.163 0.000 2.474 44 S HA 0.045 4.652 4.470 0.227 0.000 0.276 44 S C 0.799 175.388 174.600 -0.018 0.000 1.227 44 S CA -0.582 57.684 58.200 0.111 0.000 1.050 44 S CB 1.575 64.817 63.200 0.070 0.000 0.939 44 S HN 0.341 nan 8.310 nan 0.000 0.490 45 E N 2.913 122.986 120.200 -0.211 0.000 2.171 45 E HA -0.299 4.188 4.350 0.227 0.000 0.197 45 E C 1.684 178.108 176.600 -0.293 0.000 0.997 45 E CA 1.253 57.267 56.400 -0.643 0.000 0.810 45 E CB -0.127 29.213 29.700 -0.599 0.000 0.738 45 E HN 0.883 nan 8.360 nan 0.000 0.467 46 N N 0.649 119.272 118.700 -0.129 0.000 2.207 46 N HA -0.140 4.736 4.740 0.227 0.000 0.182 46 N C 2.284 177.780 175.510 -0.022 0.000 1.020 46 N CA 0.537 53.543 53.050 -0.074 0.000 0.858 46 N CB -0.186 38.287 38.487 -0.023 0.000 0.991 46 N HN 0.213 nan 8.380 nan 0.000 0.427 47 L N 0.947 122.203 121.223 0.055 0.000 2.042 47 L HA -0.086 4.391 4.340 0.227 0.000 0.210 47 L C 2.469 179.397 176.870 0.096 0.000 1.076 47 L CA 0.972 55.905 54.840 0.155 0.000 0.749 47 L CB -0.189 41.947 42.059 0.129 0.000 0.893 47 L HN 0.196 nan 8.230 nan 0.000 0.432 48 I N -0.801 119.776 120.570 0.011 0.000 2.202 48 I HA -0.304 4.002 4.170 0.227 0.000 0.242 48 I C 2.406 178.505 176.117 -0.029 0.000 1.091 48 I CA 1.399 62.697 61.300 -0.004 0.000 1.368 48 I CB -0.073 37.905 38.000 -0.037 0.000 1.058 48 I HN 0.208 nan 8.210 nan 0.000 0.410 49 K N -0.194 120.150 120.400 -0.094 0.000 2.076 49 K HA -0.102 4.354 4.320 0.227 0.000 0.204 49 K C 2.060 178.608 176.600 -0.088 0.000 1.051 49 K CA 0.862 57.095 56.287 -0.090 0.000 0.949 49 K CB 0.087 32.511 32.500 -0.126 0.000 0.726 49 K HN 0.186 nan 8.250 nan 0.000 0.443 50 Q N -0.683 119.031 119.800 -0.144 0.000 2.354 50 Q HA 0.009 4.485 4.340 0.227 0.000 0.203 50 Q C 1.544 177.320 176.000 -0.374 0.000 0.933 50 Q CA 1.158 56.798 55.803 -0.272 0.000 0.901 50 Q CB 0.416 28.930 28.738 -0.374 0.000 1.007 50 Q HN 0.460 nan 8.270 nan 0.000 0.495 51 H N -1.102 117.981 119.070 0.021 0.000 2.426 51 H HA 0.266 4.957 4.556 0.226 0.000 0.286 51 H C 2.036 177.409 175.328 0.074 0.000 0.990 51 H CA 0.243 56.316 56.048 0.040 0.000 1.237 51 H CB 0.670 30.462 29.762 0.049 0.000 1.466 51 H HN 0.061 nan 8.280 nan 0.000 0.525 52 I N 0.870 121.559 120.570 0.198 0.000 2.296 52 I HA -0.067 4.240 4.170 0.227 0.000 0.242 52 I C 2.780 178.979 176.117 0.136 0.000 1.087 52 I CA 0.883 62.291 61.300 0.179 0.000 1.393 52 I CB -0.311 37.775 38.000 0.142 0.000 1.093 52 I HN 0.063 nan 8.210 nan 0.000 0.421 53 A N 1.730 124.604 122.820 0.089 0.000 1.892 53 A HA -0.150 4.306 4.320 0.227 0.000 0.218 53 A C 0.046 177.683 177.584 0.088 0.000 1.188 53 A CA 1.994 54.077 52.037 0.077 0.000 0.631 53 A CB -2.030 16.994 19.000 0.041 0.000 0.822 53 A HN 0.278 nan 8.150 nan 0.000 0.447 54 P HA -0.132 nan 4.420 nan 0.000 0.216 54 P C 1.430 178.810 177.300 0.134 0.000 1.150 54 P CA 0.872 64.020 63.100 0.080 0.000 0.837 54 P CB -0.142 31.583 31.700 0.040 0.000 0.786 55 L N -2.217 119.098 121.223 0.154 0.000 2.027 55 L HA -0.132 4.344 4.340 0.227 0.000 0.206 55 L C 2.490 179.520 176.870 0.266 0.000 1.074 55 L CA 1.345 56.314 54.840 0.215 0.000 0.745 55 L CB -0.828 41.365 42.059 0.223 0.000 0.898 55 L HN -0.001 nan 8.230 nan 0.000 0.433 56 M N -0.056 119.674 119.600 0.216 0.000 2.159 56 M HA -0.236 4.380 4.480 0.227 0.000 0.263 56 M C 2.193 178.585 176.300 0.153 0.000 1.063 56 M CA 1.726 57.144 55.300 0.197 0.000 1.110 56 M CB -0.248 32.452 32.600 0.168 0.000 1.374 56 M HN 0.066 nan 8.290 nan 0.000 0.411 57 Q N -0.635 119.251 119.800 0.143 0.000 2.084 57 Q HA -0.173 4.303 4.340 0.227 0.000 0.202 57 Q C 1.878 177.955 176.000 0.128 0.000 0.978 57 Q CA 2.052 57.923 55.803 0.113 0.000 0.844 57 Q CB -0.759 28.039 28.738 0.101 0.000 0.898 57 Q HN 0.597 nan 8.270 nan 0.000 0.426 58 F N 0.087 120.056 119.950 0.032 0.000 2.091 58 F HA -0.240 4.420 4.527 0.222 0.000 0.299 58 F C 1.733 177.535 175.800 0.003 0.000 1.103 58 F CA 1.615 59.626 58.000 0.018 0.000 1.228 58 F CB -0.663 38.352 39.000 0.025 0.000 0.984 58 F HN 0.282 nan 8.300 nan 0.000 0.477 59 L N 0.342 121.476 121.223 -0.149 0.000 2.056 59 L HA -0.108 4.368 4.340 0.227 0.000 0.207 59 L C 2.246 178.954 176.870 -0.271 0.000 1.078 59 L CA 1.626 56.291 54.840 -0.290 0.000 0.749 59 L CB -0.759 41.266 42.059 -0.057 0.000 0.901 59 L HN 0.252 nan 8.230 nan 0.000 0.433 60 I N -0.298 120.196 120.570 -0.127 0.000 2.163 60 I HA -0.333 3.973 4.170 0.227 0.000 0.243 60 I C 2.058 178.094 176.117 -0.135 0.000 1.085 60 I CA 1.488 62.727 61.300 -0.102 0.000 1.347 60 I CB -0.606 37.384 38.000 -0.016 0.000 1.044 60 I HN 0.296 nan 8.210 nan 0.000 0.408 61 D N 0.636 120.955 120.400 -0.135 0.000 2.087 61 D HA -0.186 4.590 4.640 0.227 0.000 0.192 61 D C 2.151 178.328 176.300 -0.205 0.000 0.993 61 D CA 1.093 55.016 54.000 -0.129 0.000 0.828 61 D CB -0.403 40.353 40.800 -0.073 0.000 0.968 61 D HN 0.221 nan 8.370 nan 0.000 0.448 62 E N 0.330 120.307 120.200 -0.372 0.000 2.086 62 E HA -0.144 4.342 4.350 0.227 0.000 0.200 62 E C 2.206 178.640 176.600 -0.276 0.000 1.012 62 E CA 0.673 56.835 56.400 -0.397 0.000 0.812 62 E CB -0.303 29.019 29.700 -0.630 0.000 0.743 62 E HN 0.361 nan 8.360 nan 0.000 0.453 63 L N -0.161 120.885 121.223 -0.294 0.000 2.591 63 L HA 0.072 4.548 4.340 0.227 0.000 0.228 63 L C -0.101 176.668 176.870 -0.169 0.000 1.133 63 L CA -0.028 54.656 54.840 -0.259 0.000 0.880 63 L CB -0.447 41.385 42.059 -0.378 0.000 1.033 63 L HN 0.128 nan 8.230 nan 0.000 0.450 64 N N -0.425 118.192 118.700 -0.138 0.000 2.727 64 N HA -0.155 4.721 4.740 0.227 0.000 0.251 64 N C -0.535 174.933 175.510 -0.070 0.000 1.040 64 N CA -0.096 52.902 53.050 -0.087 0.000 0.712 64 N CB -0.837 37.609 38.487 -0.068 0.000 0.912 64 N HN -0.004 nan 8.380 nan 0.000 0.545 65 V N 0.848 120.718 119.914 -0.073 0.000 2.498 65 V HA 0.115 4.371 4.120 0.227 0.000 0.279 65 V C 1.350 177.436 176.094 -0.014 0.000 1.048 65 V CA -0.184 62.092 62.300 -0.041 0.000 0.967 65 V CB 1.705 33.503 31.823 -0.042 0.000 0.988 65 V HN 0.203 nan 8.190 nan 0.000 0.473 66 K N 1.863 122.264 120.400 0.002 0.000 2.365 66 K HA 0.128 4.584 4.320 0.227 0.000 0.197 66 K C 0.867 177.482 176.600 0.025 0.000 1.042 66 K CA 0.241 56.535 56.287 0.012 0.000 0.987 66 K CB -0.003 32.506 32.500 0.014 0.000 0.779 66 K HN 0.585 nan 8.250 nan 0.000 0.484 67 S N 2.095 117.817 115.700 0.036 0.000 2.592 67 S HA 0.119 4.725 4.470 0.227 0.000 0.271 67 S C 0.356 174.986 174.600 0.050 0.000 1.326 67 S CA -0.514 57.717 58.200 0.052 0.000 1.024 67 S CB 0.902 64.145 63.200 0.072 0.000 0.921 67 S HN 0.226 nan 8.310 nan 0.000 0.527 68 K N 0.992 121.425 120.400 0.054 0.000 2.095 68 K HA 0.502 4.958 4.320 0.227 0.000 0.252 68 K C -0.794 175.844 176.600 0.064 0.000 0.977 68 K CA -0.705 55.613 56.287 0.052 0.000 0.900 68 K CB 0.601 33.128 32.500 0.045 0.000 1.060 68 K HN 0.458 nan 8.250 nan 0.000 0.449 69 I N 2.495 123.102 120.570 0.062 0.000 2.452 69 I HA -0.004 4.302 4.170 0.227 0.000 0.287 69 I C 0.089 176.245 176.117 0.065 0.000 1.079 69 I CA -0.108 61.233 61.300 0.069 0.000 1.387 69 I CB 0.726 38.767 38.000 0.068 0.000 1.404 69 I HN 0.495 nan 8.210 nan 0.000 0.522 70 Q N 6.311 126.155 119.800 0.074 0.000 2.271 70 Q HA 0.543 5.020 4.340 0.227 0.000 0.258 70 Q C -1.067 174.981 176.000 0.080 0.000 0.936 70 Q CA -0.768 55.078 55.803 0.072 0.000 0.909 70 Q CB 2.610 31.392 28.738 0.073 0.000 1.253 70 Q HN 0.493 nan 8.270 nan 0.000 0.440 71 I N 2.477 123.097 120.570 0.082 0.000 2.354 71 I HA 0.214 4.520 4.170 0.227 0.000 0.286 71 I C -0.811 175.388 176.117 0.137 0.000 1.007 71 I CA -0.465 60.903 61.300 0.113 0.000 1.167 71 I CB 1.612 39.668 38.000 0.092 0.000 1.320 71 I HN 0.269 nan 8.210 nan 0.000 0.458 72 V N 6.319 126.315 119.914 0.136 0.000 2.370 72 V HA 0.348 4.605 4.120 0.227 0.000 0.283 72 V C 0.168 176.309 176.094 0.078 0.000 1.023 72 V CA -0.982 61.373 62.300 0.093 0.000 0.857 72 V CB 1.451 33.306 31.823 0.054 0.000 0.985 72 V HN 0.595 nan 8.190 nan 0.000 0.443 73 K N 3.794 124.211 120.400 0.028 0.000 2.284 73 K HA 0.570 5.026 4.320 0.227 0.000 0.287 73 K C 0.399 176.899 176.600 -0.167 0.000 1.081 73 K CA -0.115 56.070 56.287 -0.170 0.000 0.910 73 K CB 0.663 33.076 32.500 -0.146 0.000 1.088 73 K HN 0.900 nan 8.250 nan 0.000 0.478 74 G N 2.542 111.219 108.800 -0.205 0.000 2.552 74 G HA2 0.063 4.160 3.960 0.227 0.000 0.318 74 G HA3 0.063 4.160 3.960 0.227 0.000 0.318 74 G C 0.242 175.038 174.900 -0.173 0.000 1.240 74 G CA -0.528 44.486 45.100 -0.144 0.000 1.002 74 G HN 0.799 nan 8.290 nan 0.000 0.493 75 D N -0.770 119.560 120.400 -0.115 0.000 2.160 75 D HA -0.236 4.540 4.640 0.227 0.000 0.189 75 D C 1.935 178.168 176.300 -0.111 0.000 1.003 75 D CA 2.763 56.703 54.000 -0.100 0.000 0.846 75 D CB -0.842 39.917 40.800 -0.068 0.000 0.949 75 D HN 0.509 nan 8.370 nan 0.000 0.446 76 T N -4.301 110.193 114.554 -0.100 0.000 3.040 76 T HA 0.268 4.754 4.350 0.227 0.000 0.266 76 T C 0.716 175.371 174.700 -0.075 0.000 1.005 76 T CA -0.568 61.485 62.100 -0.077 0.000 0.906 76 T CB 0.507 69.343 68.868 -0.053 0.000 1.082 76 T HN 0.428 nan 8.240 nan 0.000 0.531 77 R N -0.136 120.296 120.500 -0.115 0.000 2.712 77 R HA 0.345 4.821 4.340 0.227 0.000 0.272 77 R C -2.283 173.926 176.300 -0.151 0.000 1.032 77 R CA -1.076 54.984 56.100 -0.067 0.000 0.874 77 R CB -0.026 30.275 30.300 0.002 0.000 1.256 77 R HN 0.171 nan 8.270 nan 0.000 0.468 78 Y N 0.399 120.707 120.300 0.013 0.000 2.310 78 Y HA 0.405 5.089 4.550 0.224 0.000 0.326 78 Y C 0.720 176.634 175.900 0.023 0.000 1.151 78 Y CA -0.139 57.971 58.100 0.018 0.000 1.195 78 Y CB 1.359 39.832 38.460 0.022 0.000 1.210 78 Y HN 0.587 nan 8.280 nan 0.000 0.483 79 E N 4.239 124.544 120.200 0.175 0.000 2.129 79 E HA 0.306 4.793 4.350 0.227 0.000 0.268 79 E C -1.618 175.061 176.600 0.132 0.000 0.900 79 E CA -0.759 55.718 56.400 0.127 0.000 0.755 79 E CB 0.997 30.748 29.700 0.085 0.000 1.117 79 E HN 0.688 nan 8.360 nan 0.000 0.410 80 L N 5.520 126.811 121.223 0.114 0.000 2.290 80 L HA 0.422 4.898 4.340 0.227 0.000 0.284 80 L C -0.563 176.367 176.870 0.099 0.000 1.078 80 L CA -0.309 54.590 54.840 0.097 0.000 0.815 80 L CB 0.417 42.525 42.059 0.080 0.000 1.162 80 L HN 0.535 nan 8.230 nan 0.000 0.435 81 R N 4.644 125.206 120.500 0.103 0.000 2.538 81 R HA 0.575 5.051 4.340 0.227 0.000 0.292 81 R C -2.145 174.225 176.300 0.117 0.000 1.008 81 R CA -0.631 55.539 56.100 0.117 0.000 0.896 81 R CB 2.015 32.386 30.300 0.118 0.000 1.187 81 R HN 0.505 nan 8.270 nan 0.000 0.440 82 V N 2.905 122.900 119.914 0.134 0.000 2.384 82 V HA 0.260 4.517 4.120 0.227 0.000 0.287 82 V C 0.124 176.313 176.094 0.158 0.000 1.020 82 V CA -0.623 61.760 62.300 0.138 0.000 0.850 82 V CB 1.562 33.474 31.823 0.149 0.000 0.987 82 V HN 0.771 nan 8.190 nan 0.000 0.436 83 S N 3.843 119.627 115.700 0.141 0.000 2.485 83 S HA 0.460 5.066 4.470 0.227 0.000 0.312 83 S C -0.033 174.660 174.600 0.155 0.000 1.102 83 S CA -0.046 58.245 58.200 0.152 0.000 1.066 83 S CB -0.012 63.266 63.200 0.129 0.000 1.102 83 S HN 0.899 nan 8.310 nan 0.000 0.519 84 S N 4.146 119.959 115.700 0.189 0.000 2.599 84 S HA 0.260 4.867 4.470 0.227 0.000 0.269 84 S C 0.480 175.178 174.600 0.163 0.000 1.135 84 S CA -0.782 57.512 58.200 0.157 0.000 1.027 84 S CB 0.916 64.199 63.200 0.139 0.000 1.129 84 S HN 0.800 nan 8.310 nan 0.000 0.458 85 K N 4.098 124.523 120.400 0.040 0.000 2.063 85 K HA -0.139 4.317 4.320 0.227 0.000 0.208 85 K C 1.902 178.519 176.600 0.028 0.000 1.048 85 K CA 1.860 57.981 56.287 -0.276 0.000 0.928 85 K CB -0.189 31.965 32.500 -0.576 0.000 0.713 85 K HN 0.618 nan 8.250 nan 0.000 0.442 86 K N 0.319 120.760 120.400 0.070 0.000 2.057 86 K HA -0.162 4.295 4.320 0.227 0.000 0.207 86 K C 2.096 178.796 176.600 0.166 0.000 1.049 86 K CA 1.327 57.683 56.287 0.115 0.000 0.931 86 K CB -0.093 32.432 32.500 0.043 0.000 0.714 86 K HN 0.174 nan 8.250 nan 0.000 0.440 87 L N 0.420 121.743 121.223 0.166 0.000 2.270 87 L HA -0.034 4.443 4.340 0.227 0.000 0.210 87 L C 2.064 179.141 176.870 0.345 0.000 1.104 87 L CA 1.086 56.050 54.840 0.208 0.000 0.804 87 L CB -0.488 41.694 42.059 0.205 0.000 0.937 87 L HN 0.267 nan 8.230 nan 0.000 0.450 88 Y N -1.071 119.331 120.300 0.169 0.000 2.097 88 Y HA -0.355 4.341 4.550 0.244 0.000 0.282 88 Y C 2.129 178.068 175.900 0.065 0.000 1.152 88 Y CA 2.142 60.305 58.100 0.104 0.000 1.136 88 Y CB -0.495 37.962 38.460 -0.004 0.000 0.975 88 Y HN 0.208 nan 8.280 nan 0.000 0.498 89 Y N -1.156 119.259 120.300 0.192 0.000 2.314 89 Y HA -0.199 4.490 4.550 0.232 0.000 0.293 89 Y C 2.374 178.277 175.900 0.005 0.000 1.129 89 Y CA 1.386 59.518 58.100 0.054 0.000 1.201 89 Y CB -1.176 37.354 38.460 0.117 0.000 0.999 89 Y HN 0.369 nan 8.280 nan 0.000 0.541 90 Y N -0.634 119.707 120.300 0.069 0.000 2.081 90 Y HA -0.339 4.349 4.550 0.229 0.000 0.280 90 Y C 1.881 177.700 175.900 -0.135 0.000 1.163 90 Y CA 1.781 59.828 58.100 -0.088 0.000 1.135 90 Y CB -0.832 37.497 38.460 -0.220 0.000 0.970 90 Y HN 0.050 nan 8.280 nan 0.000 0.498 91 F N -0.525 119.400 119.950 -0.041 0.000 2.234 91 F HA 0.049 4.739 4.527 0.273 0.000 0.296 91 F C 2.541 178.231 175.800 -0.183 0.000 1.089 91 F CA 0.966 58.892 58.000 -0.124 0.000 1.343 91 F CB -1.152 37.844 39.000 -0.006 0.000 1.040 91 F HN 0.139 nan 8.300 nan 0.000 0.498 92 A N 0.263 123.022 122.820 -0.102 0.000 1.902 92 A HA -0.191 4.265 4.320 0.227 0.000 0.217 92 A C 2.113 179.661 177.584 -0.061 0.000 1.181 92 A CA 1.950 53.868 52.037 -0.198 0.000 0.623 92 A CB -0.721 17.992 19.000 -0.477 0.000 0.818 92 A HN 0.331 nan 8.150 nan 0.000 0.443 93 N N -0.910 117.775 118.700 -0.026 0.000 2.270 93 N HA -0.085 4.792 4.740 0.227 0.000 0.181 93 N C 1.709 177.190 175.510 -0.048 0.000 1.016 93 N CA 1.441 54.482 53.050 -0.015 0.000 0.870 93 N CB -0.369 38.119 38.487 0.002 0.000 0.979 93 N HN 0.670 nan 8.380 nan 0.000 0.431 94 M N 0.271 119.814 119.600 -0.095 0.000 2.132 94 M HA -0.112 4.504 4.480 0.227 0.000 0.263 94 M C 1.895 178.236 176.300 0.068 0.000 1.065 94 M CA 1.146 56.440 55.300 -0.010 0.000 1.122 94 M CB -0.015 32.528 32.600 -0.096 0.000 1.365 94 M HN 0.018 nan 8.290 nan 0.000 0.411 95 L N 1.123 122.362 121.223 0.027 0.000 2.012 95 L HA -0.206 4.271 4.340 0.227 0.000 0.210 95 L C 2.592 179.392 176.870 -0.117 0.000 1.073 95 L CA 2.661 57.468 54.840 -0.055 0.000 0.748 95 L CB -1.138 40.899 42.059 -0.036 0.000 0.891 95 L HN 0.596 nan 8.230 nan 0.000 0.431 96 E N -0.843 119.315 120.200 -0.070 0.000 2.204 96 E HA -0.199 4.288 4.350 0.227 0.000 0.195 96 E C 1.945 178.495 176.600 -0.083 0.000 0.990 96 E CA 1.207 57.566 56.400 -0.069 0.000 0.821 96 E CB -0.928 28.753 29.700 -0.030 0.000 0.750 96 E HN 0.720 nan 8.360 nan 0.000 0.477 97 R N -0.421 120.038 120.500 -0.069 0.000 2.480 97 R HA 0.455 4.931 4.340 0.227 0.000 0.277 97 R C 2.045 178.249 176.300 -0.161 0.000 1.008 97 R CA 0.298 56.367 56.100 -0.051 0.000 1.090 97 R CB -0.464 29.855 30.300 0.032 0.000 1.234 97 R HN 0.359 nan 8.270 nan 0.000 0.549 98 I N 1.066 121.394 120.570 -0.403 0.000 2.264 98 I HA -0.316 3.990 4.170 0.227 0.000 0.248 98 I C 1.688 177.471 176.117 -0.556 0.000 1.111 98 I CA 1.546 62.266 61.300 -0.968 0.000 1.382 98 I CB 0.134 37.621 38.000 -0.855 0.000 1.060 98 I HN 0.171 nan 8.210 nan 0.000 0.418 99 R N 0.072 120.446 120.500 -0.209 0.000 2.285 99 R HA -0.037 4.439 4.340 0.227 0.000 0.213 99 R C 1.499 177.867 176.300 0.113 0.000 1.068 99 R CA 0.786 56.895 56.100 0.014 0.000 1.004 99 R CB -0.086 30.193 30.300 -0.034 0.000 0.873 99 R HN 0.401 nan 8.270 nan 0.000 0.467 100 L N 0.049 121.316 121.223 0.072 0.000 2.667 100 L HA 0.204 4.680 4.340 0.227 0.000 0.232 100 L C -0.267 176.730 176.870 0.211 0.000 1.138 100 L CA -0.599 54.311 54.840 0.118 0.000 0.921 100 L CB 0.142 42.250 42.059 0.082 0.000 1.180 100 L HN -0.047 nan 8.230 nan 0.000 0.487 101 F N 2.314 122.240 119.950 -0.040 0.000 2.623 101 F HA -0.044 4.596 4.527 0.189 0.000 0.383 101 F C 1.205 176.857 175.800 -0.246 0.000 1.077 101 F CA -0.802 57.096 58.000 -0.170 0.000 1.268 101 F CB -0.341 38.471 39.000 -0.313 0.000 1.053 101 F HN 0.273 nan 8.300 nan 0.000 0.571 102 N N 3.000 121.661 118.700 -0.064 0.000 2.322 102 N HA 0.098 4.974 4.740 0.227 0.000 0.270 102 N C 0.919 176.309 175.510 -0.199 0.000 1.286 102 N CA -0.466 52.513 53.050 -0.118 0.000 0.948 102 N CB 0.182 38.616 38.487 -0.088 0.000 1.164 102 N HN 0.685 nan 8.380 nan 0.000 0.551 103 M N -1.051 118.453 119.600 -0.160 0.000 2.200 103 M HA -0.018 4.599 4.480 0.227 0.000 0.265 103 M C 2.224 178.436 176.300 -0.146 0.000 1.066 103 M CA 1.160 56.359 55.300 -0.168 0.000 1.127 103 M CB -0.054 32.484 32.600 -0.104 0.000 1.379 103 M HN 0.651 nan 8.290 nan 0.000 0.420 104 R N 0.437 120.866 120.500 -0.118 0.000 2.094 104 R HA -0.216 4.260 4.340 0.227 0.000 0.239 104 R C 1.753 177.986 176.300 -0.112 0.000 1.137 104 R CA 2.447 58.489 56.100 -0.097 0.000 0.943 104 R CB -0.349 29.901 30.300 -0.083 0.000 0.850 104 R HN 0.490 nan 8.270 nan 0.000 0.433 105 E N 0.029 120.113 120.200 -0.194 0.000 2.077 105 E HA -0.244 4.242 4.350 0.227 0.000 0.193 105 E C 2.264 178.793 176.600 -0.118 0.000 0.989 105 E CA 1.626 57.850 56.400 -0.294 0.000 0.800 105 E CB -0.049 29.218 29.700 -0.720 0.000 0.746 105 E HN 0.543 nan 8.360 nan 0.000 0.452 106 Q N 0.538 120.195 119.800 -0.238 0.000 2.020 106 Q HA -0.156 4.320 4.340 0.227 0.000 0.202 106 Q C 2.353 178.406 176.000 0.087 0.000 0.982 106 Q CA 1.226 56.816 55.803 -0.354 0.000 0.838 106 Q CB -0.207 28.022 28.738 -0.849 0.000 0.899 106 Q HN 0.318 nan 8.270 nan 0.000 0.423 107 I N 0.905 121.485 120.570 0.017 0.000 2.127 107 I HA -0.335 3.971 4.170 0.227 0.000 0.241 107 I C 2.489 178.682 176.117 0.127 0.000 1.075 107 I CA 1.191 62.530 61.300 0.065 0.000 1.334 107 I CB -0.477 37.511 38.000 -0.020 0.000 1.040 107 I HN 0.215 nan 8.210 nan 0.000 0.405 108 A N 0.427 123.322 122.820 0.125 0.000 1.902 108 A HA -0.269 4.188 4.320 0.227 0.000 0.217 108 A C 2.248 180.020 177.584 0.314 0.000 1.181 108 A CA 1.553 53.716 52.037 0.209 0.000 0.623 108 A CB -1.044 18.057 19.000 0.169 0.000 0.818 108 A HN 0.465 nan 8.150 nan 0.000 0.443 109 F N 0.647 120.740 119.950 0.239 0.000 2.126 109 F HA -0.174 4.328 4.527 -0.041 0.000 0.299 109 F C 1.936 177.918 175.800 0.302 0.000 1.096 109 F CA 1.862 60.063 58.000 0.336 0.000 1.255 109 F CB -0.208 39.147 39.000 0.592 0.000 0.997 109 F HN 0.187 nan 8.300 nan 0.000 0.479 110 I N 0.239 121.040 120.570 0.384 0.000 2.252 110 I HA -0.285 4.021 4.170 0.227 0.000 0.245 110 I C 2.508 178.740 176.117 0.193 0.000 1.102 110 I CA 1.495 62.976 61.300 0.301 0.000 1.385 110 I CB -0.586 37.671 38.000 0.428 0.000 1.064 110 I HN 0.113 nan 8.210 nan 0.000 0.414 111 K N 1.294 121.798 120.400 0.173 0.000 2.063 111 K HA -0.178 4.279 4.320 0.227 0.000 0.208 111 K C 2.124 178.819 176.600 0.159 0.000 1.048 111 K CA 1.770 58.163 56.287 0.176 0.000 0.928 111 K CB -0.417 32.185 32.500 0.171 0.000 0.713 111 K HN 0.364 nan 8.250 nan 0.000 0.442 112 G N 1.453 110.232 108.800 -0.035 0.000 2.421 112 G HA2 -0.249 3.847 3.960 0.227 0.000 0.216 112 G HA3 -0.249 3.847 3.960 0.227 0.000 0.216 112 G C 1.400 176.125 174.900 -0.292 0.000 1.171 112 G CA 0.768 45.603 45.100 -0.441 0.000 0.775 112 G HN 0.302 nan 8.290 nan 0.000 0.543 113 L N -0.761 120.274 121.223 -0.314 0.000 2.083 113 L HA 0.025 4.502 4.340 0.227 0.000 0.209 113 L C 2.453 179.285 176.870 -0.063 0.000 1.083 113 L CA 1.542 56.231 54.840 -0.252 0.000 0.752 113 L CB -0.647 41.228 42.059 -0.306 0.000 0.899 113 L HN 0.342 nan 8.230 nan 0.000 0.433 114 Y N -1.267 119.016 120.300 -0.029 0.000 2.133 114 Y HA -0.214 4.469 4.550 0.222 0.000 0.287 114 Y C 2.420 178.350 175.900 0.049 0.000 1.134 114 Y CA 2.024 60.160 58.100 0.061 0.000 1.133 114 Y CB -0.229 38.330 38.460 0.165 0.000 0.987 114 Y HN -0.025 nan 8.280 nan 0.000 0.502 115 V N 0.345 120.378 119.914 0.199 0.000 2.250 115 V HA -0.453 3.803 4.120 0.227 0.000 0.250 115 V C 2.558 178.653 176.094 0.002 0.000 1.060 115 V CA 2.081 64.442 62.300 0.101 0.000 1.030 115 V CB -1.662 30.206 31.823 0.076 0.000 0.643 115 V HN 0.570 nan 8.190 nan 0.000 0.445 116 A N 0.439 123.224 122.820 -0.059 0.000 1.851 116 A HA -0.202 4.255 4.320 0.227 0.000 0.216 116 A C 1.764 179.317 177.584 -0.052 0.000 1.195 116 A CA 1.990 53.987 52.037 -0.067 0.000 0.622 116 A CB -0.275 18.664 19.000 -0.102 0.000 0.831 116 A HN 0.788 nan 8.150 nan 0.000 0.444 117 E N -1.036 119.120 120.200 -0.074 0.000 3.254 117 E HA 0.364 4.850 4.350 0.227 0.000 0.184 117 E C 0.385 176.953 176.600 -0.053 0.000 0.967 117 E CA -0.004 56.385 56.400 -0.019 0.000 1.311 117 E CB -0.168 29.558 29.700 0.044 0.000 1.071 117 E HN 0.382 nan 8.360 nan 0.000 0.456 118 G N 0.574 109.118 108.800 -0.426 0.000 2.522 118 G HA2 0.108 4.204 3.960 0.227 0.000 0.304 118 G HA3 0.108 4.204 3.960 0.227 0.000 0.304 118 G C -0.547 174.128 174.900 -0.375 0.000 1.210 118 G CA -0.458 44.042 45.100 -1.000 0.000 0.960 118 G HN 0.107 nan 8.290 nan 0.000 0.497 119 D N -0.433 119.831 120.400 -0.225 0.000 2.346 119 D HA 0.106 4.882 4.640 0.227 0.000 0.260 119 D C 0.701 177.148 176.300 0.245 0.000 1.252 119 D CA 0.101 54.214 54.000 0.188 0.000 0.895 119 D CB 0.961 41.869 40.800 0.181 0.000 1.097 119 D HN 0.278 nan 8.370 nan 0.000 0.489 120 K N 1.395 121.915 120.400 0.200 0.000 2.374 120 K HA 0.004 4.460 4.320 0.227 0.000 0.196 120 K C 1.762 178.461 176.600 0.165 0.000 1.023 120 K CA 0.175 56.587 56.287 0.209 0.000 1.103 120 K CB 0.504 33.093 32.500 0.147 0.000 0.848 120 K HN 0.449 nan 8.250 nan 0.000 0.528 121 T N -1.204 113.443 114.554 0.155 0.000 3.023 121 T HA -0.000 4.486 4.350 0.227 0.000 0.266 121 T C 1.187 175.964 174.700 0.128 0.000 1.093 121 T CA 0.310 62.483 62.100 0.122 0.000 1.129 121 T CB -0.375 68.558 68.868 0.107 0.000 0.899 121 T HN 0.258 nan 8.240 nan 0.000 0.491 122 L N -1.013 120.312 121.223 0.171 0.000 4.914 122 L HA -0.329 4.148 4.340 0.227 0.000 0.443 122 L C 1.761 178.699 176.870 0.113 0.000 1.095 122 L CA 1.433 56.369 54.840 0.160 0.000 0.975 122 L CB -1.710 40.429 42.059 0.134 0.000 1.914 122 L HN 0.303 nan 8.230 nan 0.000 0.837 123 K N 0.041 120.502 120.400 0.101 0.000 2.147 123 K HA -0.014 4.442 4.320 0.227 0.000 0.205 123 K C 0.865 177.510 176.600 0.075 0.000 1.049 123 K CA 1.287 57.621 56.287 0.079 0.000 0.936 123 K CB 0.090 32.633 32.500 0.073 0.000 0.722 123 K HN 0.404 nan 8.250 nan 0.000 0.446 124 R N -0.334 120.220 120.500 0.089 0.000 2.888 124 R HA 0.476 4.952 4.340 0.227 0.000 0.266 124 R C -1.086 175.261 176.300 0.078 0.000 1.020 124 R CA -0.770 55.368 56.100 0.063 0.000 0.963 124 R CB 1.474 31.806 30.300 0.054 0.000 1.197 124 R HN -0.116 nan 8.270 nan 0.000 0.481 125 L N 2.113 123.344 121.223 0.015 0.000 2.318 125 L HA 0.589 5.065 4.340 0.227 0.000 0.277 125 L C -0.403 176.402 176.870 -0.109 0.000 1.008 125 L CA -0.422 54.428 54.840 0.017 0.000 0.846 125 L CB 1.061 43.042 42.059 -0.130 0.000 1.220 125 L HN 0.394 nan 8.230 nan 0.000 0.423 126 R N 3.909 124.321 120.500 -0.145 0.000 2.698 126 R HA 0.753 5.229 4.340 0.227 0.000 0.275 126 R C -1.329 174.562 176.300 -0.683 0.000 1.001 126 R CA -0.825 54.955 56.100 -0.533 0.000 0.896 126 R CB 2.996 32.748 30.300 -0.914 0.000 1.218 126 R HN 0.416 nan 8.270 nan 0.000 0.462 127 I N 1.361 121.547 120.570 -0.640 0.000 2.466 127 I HA 0.407 4.714 4.170 0.227 0.000 0.289 127 I C -0.594 175.255 176.117 -0.446 0.000 1.026 127 I CA -0.578 60.451 61.300 -0.452 0.000 1.078 127 I CB 1.653 39.545 38.000 -0.180 0.000 1.249 127 I HN 0.290 nan 8.210 nan 0.000 0.429 128 W N 5.116 126.352 121.300 -0.107 0.000 2.496 128 W HA 0.485 5.274 4.660 0.215 0.000 0.327 128 W C -0.120 176.368 176.519 -0.053 0.000 1.086 128 W CA -0.469 56.831 57.345 -0.076 0.000 1.222 128 W CB 1.820 31.229 29.460 -0.085 0.000 1.304 128 W HN 0.460 nan 8.180 nan 0.000 0.547 129 N N 1.217 120.031 118.700 0.190 0.000 2.710 129 N HA 0.033 4.910 4.740 0.227 0.000 0.257 129 N C 0.372 175.979 175.510 0.162 0.000 1.140 129 N CA -0.377 52.750 53.050 0.129 0.000 0.953 129 N CB 1.865 40.391 38.487 0.066 0.000 1.664 129 N HN 0.297 nan 8.380 nan 0.000 0.497 130 K N 0.164 120.644 120.400 0.134 0.000 2.148 130 K HA -0.017 4.439 4.320 0.227 0.000 0.204 130 K C 0.568 177.249 176.600 0.135 0.000 1.050 130 K CA 0.556 56.946 56.287 0.172 0.000 0.942 130 K CB -0.043 32.524 32.500 0.111 0.000 0.724 130 K HN 0.306 nan 8.250 nan 0.000 0.446 131 N N 2.577 121.307 118.700 0.049 0.000 2.498 131 N HA -0.058 4.818 4.740 0.227 0.000 0.277 131 N C 0.605 176.043 175.510 -0.119 0.000 1.208 131 N CA 0.400 53.432 53.050 -0.030 0.000 1.029 131 N CB 0.590 39.062 38.487 -0.026 0.000 1.403 131 N HN 0.138 nan 8.380 nan 0.000 0.500 132 K N 2.630 122.867 120.400 -0.272 0.000 2.063 132 K HA -0.154 4.303 4.320 0.227 0.000 0.208 132 K C 1.519 177.926 176.600 -0.321 0.000 1.048 132 K CA 1.413 57.392 56.287 -0.513 0.000 0.928 132 K CB 0.051 31.966 32.500 -0.975 0.000 0.713 132 K HN 0.484 nan 8.250 nan 0.000 0.442 133 A N 1.201 123.875 122.820 -0.243 0.000 1.930 133 A HA -0.135 4.322 4.320 0.227 0.000 0.217 133 A C 2.025 179.483 177.584 -0.210 0.000 1.175 133 A CA 1.213 53.127 52.037 -0.204 0.000 0.627 133 A CB -0.525 18.377 19.000 -0.163 0.000 0.815 133 A HN 0.402 nan 8.150 nan 0.000 0.443 134 L N -0.159 120.956 121.223 -0.181 0.000 2.017 134 L HA -0.126 4.350 4.340 0.227 0.000 0.208 134 L C 2.260 179.018 176.870 -0.188 0.000 1.073 134 L CA 1.754 56.490 54.840 -0.174 0.000 0.745 134 L CB -0.390 41.624 42.059 -0.075 0.000 0.894 134 L HN 0.408 nan 8.230 nan 0.000 0.432 135 L N -0.894 120.233 121.223 -0.159 0.000 2.093 135 L HA -0.182 4.294 4.340 0.227 0.000 0.208 135 L C 2.489 179.247 176.870 -0.186 0.000 1.085 135 L CA 1.303 56.055 54.840 -0.147 0.000 0.755 135 L CB -0.718 41.268 42.059 -0.122 0.000 0.904 135 L HN 0.333 nan 8.230 nan 0.000 0.435 136 E N 0.521 120.595 120.200 -0.210 0.000 2.085 136 E HA -0.240 4.247 4.350 0.227 0.000 0.194 136 E C 2.264 178.703 176.600 -0.268 0.000 0.994 136 E CA 1.374 57.651 56.400 -0.204 0.000 0.801 136 E CB -0.157 29.429 29.700 -0.191 0.000 0.743 136 E HN 0.492 nan 8.360 nan 0.000 0.453 137 I N 0.487 120.828 120.570 -0.383 0.000 2.179 137 I HA -0.256 4.050 4.170 0.227 0.000 0.242 137 I C 2.354 177.917 176.117 -0.924 0.000 1.088 137 I CA 0.801 61.703 61.300 -0.663 0.000 1.357 137 I CB -0.244 37.273 38.000 -0.804 0.000 1.051 137 I HN -0.009 nan 8.210 nan 0.000 0.409 138 V N -0.019 119.517 119.914 -0.630 0.000 2.343 138 V HA -0.300 3.956 4.120 0.227 0.000 0.247 138 V C 2.623 178.656 176.094 -0.102 0.000 1.051 138 V CA 2.200 64.316 62.300 -0.307 0.000 1.036 138 V CB -0.629 31.163 31.823 -0.051 0.000 0.654 138 V HN 0.487 nan 8.190 nan 0.000 0.451 139 S N -0.317 115.304 115.700 -0.131 0.000 2.383 139 S HA -0.230 4.377 4.470 0.227 0.000 0.229 139 S C 2.180 176.770 174.600 -0.017 0.000 1.030 139 S CA 1.669 59.834 58.200 -0.060 0.000 1.002 139 S CB -0.225 62.926 63.200 -0.082 0.000 0.829 139 S HN 0.588 nan 8.310 nan 0.000 0.467 140 R N -0.729 119.732 120.500 -0.066 0.000 2.075 140 R HA -0.044 4.433 4.340 0.227 0.000 0.232 140 R C 2.165 178.586 176.300 0.201 0.000 1.126 140 R CA 1.520 57.635 56.100 0.026 0.000 0.963 140 R CB -0.361 29.928 30.300 -0.018 0.000 0.858 140 R HN 0.485 nan 8.270 nan 0.000 0.435 141 W N 1.202 122.524 121.300 0.036 0.000 2.355 141 W HA -0.076 4.703 4.660 0.198 0.000 0.309 141 W C 1.995 178.557 176.519 0.072 0.000 1.206 141 W CA 0.582 57.964 57.345 0.061 0.000 1.284 141 W CB -0.990 28.525 29.460 0.091 0.000 1.145 141 W HN 0.071 nan 8.180 nan 0.000 0.502 142 L N 0.268 121.685 121.223 0.323 0.000 2.083 142 L HA -0.238 4.238 4.340 0.227 0.000 0.209 142 L C 2.266 179.225 176.870 0.149 0.000 1.083 142 L CA 1.175 56.146 54.840 0.218 0.000 0.752 142 L CB -0.867 41.289 42.059 0.161 0.000 0.899 142 L HN -0.009 nan 8.230 nan 0.000 0.433 143 N N 0.383 119.155 118.700 0.121 0.000 2.120 143 N HA -0.220 4.657 4.740 0.227 0.000 0.188 143 N C 1.640 177.206 175.510 0.094 0.000 1.024 143 N CA 1.523 54.625 53.050 0.087 0.000 0.852 143 N CB -0.502 38.024 38.487 0.064 0.000 1.003 143 N HN 0.325 nan 8.380 nan 0.000 0.424 144 N N 0.923 119.695 118.700 0.121 0.000 2.289 144 N HA -0.091 4.785 4.740 0.227 0.000 0.184 144 N C 0.930 176.489 175.510 0.083 0.000 1.016 144 N CA 0.753 53.863 53.050 0.101 0.000 0.872 144 N CB -0.104 38.454 38.487 0.119 0.000 0.973 144 N HN 0.199 nan 8.380 nan 0.000 0.433 145 L N -0.944 120.338 121.223 0.098 0.000 2.685 145 L HA 0.408 4.885 4.340 0.227 0.000 0.233 145 L C 1.099 178.019 176.870 0.083 0.000 1.173 145 L CA 0.102 54.992 54.840 0.083 0.000 0.961 145 L CB -0.239 41.876 42.059 0.093 0.000 1.217 145 L HN 0.167 nan 8.230 nan 0.000 0.478 146 G N 0.662 109.508 108.800 0.077 0.000 2.305 146 G HA2 -0.241 3.856 3.960 0.227 0.000 0.287 146 G HA3 -0.241 3.856 3.960 0.227 0.000 0.287 146 G C 0.004 174.948 174.900 0.074 0.000 1.036 146 G CA 0.205 45.344 45.100 0.065 0.000 0.887 146 G HN 0.171 nan 8.290 nan 0.000 0.505 147 V N 0.324 120.292 119.914 0.091 0.000 2.370 147 V HA 0.499 4.755 4.120 0.227 0.000 0.279 147 V C 0.902 177.024 176.094 0.047 0.000 1.029 147 V CA -0.699 61.652 62.300 0.086 0.000 0.870 147 V CB 1.409 33.317 31.823 0.142 0.000 0.984 147 V HN 0.447 nan 8.190 nan 0.000 0.451 148 R N 3.778 124.292 120.500 0.022 0.000 2.457 148 R HA 0.628 5.105 4.340 0.227 0.000 0.284 148 R C -0.288 176.000 176.300 -0.021 0.000 1.024 148 R CA -0.379 55.725 56.100 0.007 0.000 1.025 148 R CB 1.213 31.518 30.300 0.008 0.000 1.063 148 R HN 1.025 nan 8.270 nan 0.000 0.493 149 N N -1.445 117.241 118.700 -0.022 0.000 3.046 149 N HA 0.373 5.250 4.740 0.227 0.000 0.243 149 N C -1.802 173.694 175.510 -0.024 0.000 1.452 149 N CA -0.956 52.068 53.050 -0.044 0.000 0.882 149 N CB 1.954 40.401 38.487 -0.066 0.000 1.425 149 N HN 0.508 nan 8.380 nan 0.000 0.517 150 T N -1.887 112.653 114.554 -0.022 0.000 2.916 150 T HA 0.629 5.115 4.350 0.227 0.000 0.305 150 T C -0.957 173.753 174.700 0.016 0.000 1.119 150 T CA -0.728 61.378 62.100 0.010 0.000 1.008 150 T CB 0.731 69.621 68.868 0.037 0.000 1.129 150 T HN 0.525 nan 8.240 nan 0.000 0.480 151 I N 3.438 124.027 120.570 0.032 0.000 2.377 151 I HA 0.604 4.910 4.170 0.227 0.000 0.293 151 I C -0.033 176.177 176.117 0.155 0.000 0.987 151 I CA -0.719 60.602 61.300 0.036 0.000 1.185 151 I CB 1.254 39.247 38.000 -0.010 0.000 1.341 151 I HN 0.995 nan 8.210 nan 0.000 0.455 152 H N 4.149 123.272 119.070 0.088 0.000 2.977 152 H HA 0.569 5.264 4.556 0.231 0.000 0.350 152 H C -1.310 174.069 175.328 0.086 0.000 1.238 152 H CA -1.229 54.887 56.048 0.114 0.000 1.124 152 H CB 1.188 30.981 29.762 0.051 0.000 1.866 152 H HN 0.403 nan 8.280 nan 0.000 0.550 153 L N 1.937 123.132 121.223 -0.046 0.000 2.433 153 L HA 0.154 4.630 4.340 0.227 0.000 0.275 153 L C 0.297 177.001 176.870 -0.277 0.000 1.128 153 L CA 0.596 55.124 54.840 -0.521 0.000 0.875 153 L CB 0.084 41.722 42.059 -0.701 0.000 1.171 153 L HN 0.899 nan 8.230 nan 0.000 0.463 154 D N 1.787 121.995 120.400 -0.321 0.000 2.338 154 D HA -0.005 4.771 4.640 0.227 0.000 0.224 154 D C -0.345 175.969 176.300 0.023 0.000 0.967 154 D CA 0.569 54.517 54.000 -0.085 0.000 0.896 154 D CB 0.436 41.229 40.800 -0.012 0.000 1.028 154 D HN 0.606 nan 8.370 nan 0.000 0.493 155 D N -1.169 119.191 120.400 -0.067 0.000 2.462 155 D HA 0.151 4.928 4.640 0.227 0.000 0.245 155 D C 0.039 176.299 176.300 -0.066 0.000 1.122 155 D CA -0.408 53.601 54.000 0.015 0.000 0.864 155 D CB 0.535 41.367 40.800 0.054 0.000 1.098 155 D HN 0.033 nan 8.370 nan 0.000 0.541 156 H N 2.008 121.053 119.070 -0.042 0.000 2.491 156 H HA 0.078 4.772 4.556 0.230 0.000 0.290 156 H C 1.522 176.798 175.328 -0.088 0.000 1.050 156 H CA 1.112 57.120 56.048 -0.066 0.000 1.309 156 H CB 0.368 30.099 29.762 -0.051 0.000 1.392 156 H HN 0.323 nan 8.280 nan 0.000 0.554 157 R N -0.454 120.043 120.500 -0.005 0.000 2.148 157 R HA -0.040 4.436 4.340 0.227 0.000 0.227 157 R C 0.584 176.613 176.300 -0.450 0.000 1.103 157 R CA 1.159 57.125 56.100 -0.224 0.000 0.983 157 R CB 0.146 30.296 30.300 -0.251 0.000 0.874 157 R HN 0.530 nan 8.270 nan 0.000 0.451 158 H N -2.054 116.998 119.070 -0.029 0.000 3.540 158 H HA 0.184 4.877 4.556 0.229 0.000 0.259 158 H C 0.746 176.046 175.328 -0.046 0.000 1.197 158 H CA 0.496 56.524 56.048 -0.033 0.000 1.136 158 H CB 1.559 31.299 29.762 -0.036 0.000 1.605 158 H HN 0.371 nan 8.280 nan 0.000 0.657 159 G N 1.931 110.721 108.800 -0.017 0.000 2.198 159 G HA2 -0.282 3.815 3.960 0.227 0.000 0.260 159 G HA3 -0.282 3.815 3.960 0.227 0.000 0.260 159 G C 0.160 174.999 174.900 -0.103 0.000 1.025 159 G CA 0.503 45.546 45.100 -0.095 0.000 0.769 159 G HN 0.184 nan 8.290 nan 0.000 0.507 160 V N 0.750 120.609 119.914 -0.092 0.000 2.406 160 V HA 0.472 4.728 4.120 0.227 0.000 0.272 160 V C 0.547 176.576 176.094 -0.108 0.000 1.043 160 V CA -0.782 61.517 62.300 -0.002 0.000 0.915 160 V CB 0.361 32.220 31.823 0.060 0.000 0.988 160 V HN 0.270 nan 8.190 nan 0.000 0.466 161 Y N 3.223 123.512 120.300 -0.018 0.000 2.316 161 Y HA 0.564 5.250 4.550 0.226 0.000 0.324 161 Y C 0.352 176.191 175.900 -0.101 0.000 1.267 161 Y CA -0.211 57.833 58.100 -0.093 0.000 1.311 161 Y CB 1.652 40.055 38.460 -0.095 0.000 1.267 161 Y HN 0.408 nan 8.280 nan 0.000 0.516 162 V N 4.191 124.027 119.914 -0.129 0.000 2.656 162 V HA 0.461 4.717 4.120 0.227 0.000 0.307 162 V C -1.346 174.587 176.094 -0.268 0.000 1.051 162 V CA -1.061 61.039 62.300 -0.333 0.000 0.893 162 V CB 1.791 33.311 31.823 -0.505 0.000 0.999 162 V HN 0.671 nan 8.190 nan 0.000 0.426 163 L N 6.877 127.935 121.223 -0.274 0.000 2.272 163 L HA 0.568 5.044 4.340 0.227 0.000 0.289 163 L C -0.113 176.605 176.870 -0.255 0.000 1.032 163 L CA -0.122 54.599 54.840 -0.198 0.000 0.810 163 L CB 0.855 42.822 42.059 -0.153 0.000 1.205 163 L HN 0.765 nan 8.230 nan 0.000 0.422 164 N N 5.596 124.189 118.700 -0.178 0.000 2.424 164 N HA 0.329 5.205 4.740 0.227 0.000 0.271 164 N C -0.980 174.438 175.510 -0.154 0.000 0.985 164 N CA -0.574 52.373 53.050 -0.172 0.000 0.921 164 N CB 1.360 39.798 38.487 -0.082 0.000 1.149 164 N HN 0.508 nan 8.380 nan 0.000 0.492 165 I N 1.828 122.269 120.570 -0.214 0.000 2.395 165 I HA 0.028 4.335 4.170 0.227 0.000 0.289 165 I C 1.149 177.184 176.117 -0.136 0.000 1.023 165 I CA -0.120 61.039 61.300 -0.235 0.000 1.350 165 I CB 1.268 38.969 38.000 -0.499 0.000 1.409 165 I HN 0.420 nan 8.210 nan 0.000 0.507 166 S N 5.638 121.288 115.700 -0.083 0.000 2.546 166 S HA 0.104 4.711 4.470 0.227 0.000 0.290 166 S C 1.224 175.807 174.600 -0.028 0.000 1.290 166 S CA -0.303 57.873 58.200 -0.040 0.000 1.069 166 S CB 0.267 63.455 63.200 -0.019 0.000 0.846 166 S HN 0.568 nan 8.310 nan 0.000 0.495 167 L N 4.942 126.158 121.223 -0.011 0.000 2.465 167 L HA 0.028 4.505 4.340 0.227 0.000 0.224 167 L C 2.552 179.432 176.870 0.017 0.000 1.145 167 L CA 0.612 55.457 54.840 0.007 0.000 0.834 167 L CB -0.357 41.710 42.059 0.013 0.000 0.944 167 L HN 0.679 nan 8.230 nan 0.000 0.451 168 R N 0.096 120.604 120.500 0.013 0.000 2.193 168 R HA -0.110 4.366 4.340 0.227 0.000 0.229 168 R C 0.351 176.667 176.300 0.027 0.000 1.110 168 R CA 0.916 57.026 56.100 0.018 0.000 0.988 168 R CB -0.063 30.245 30.300 0.014 0.000 0.871 168 R HN 0.316 nan 8.270 nan 0.000 0.458 169 D N -0.684 119.736 120.400 0.033 0.000 2.593 169 D HA 0.033 4.809 4.640 0.227 0.000 0.241 169 D C 0.941 177.295 176.300 0.091 0.000 1.257 169 D CA -0.053 53.981 54.000 0.056 0.000 0.828 169 D CB 0.419 41.252 40.800 0.054 0.000 1.049 169 D HN 0.153 nan 8.370 nan 0.000 0.490 170 R N 0.745 121.291 120.500 0.077 0.000 2.073 170 R HA -0.069 4.407 4.340 0.227 0.000 0.234 170 R C 1.862 178.236 176.300 0.124 0.000 1.134 170 R CA 0.962 57.127 56.100 0.107 0.000 0.952 170 R CB -0.076 30.266 30.300 0.070 0.000 0.850 170 R HN 0.090 nan 8.270 nan 0.000 0.433 171 I N 1.011 121.630 120.570 0.080 0.000 2.142 171 I HA -0.292 4.015 4.170 0.227 0.000 0.240 171 I C 2.674 178.842 176.117 0.086 0.000 1.078 171 I CA 1.540 62.877 61.300 0.062 0.000 1.343 171 I CB -0.441 37.576 38.000 0.029 0.000 1.046 171 I HN 0.318 nan 8.210 nan 0.000 0.405 172 K N 0.593 121.052 120.400 0.098 0.000 2.032 172 K HA -0.262 4.195 4.320 0.227 0.000 0.209 172 K C 2.248 178.918 176.600 0.116 0.000 1.048 172 K CA 1.868 58.226 56.287 0.118 0.000 0.927 172 K CB -0.274 32.291 32.500 0.108 0.000 0.712 172 K HN 0.125 nan 8.250 nan 0.000 0.441 173 F N 1.078 121.031 119.950 0.005 0.000 2.102 173 F HA -0.211 4.446 4.527 0.217 0.000 0.298 173 F C 1.787 177.543 175.800 -0.073 0.000 1.105 173 F CA 1.325 59.304 58.000 -0.036 0.000 1.239 173 F CB -0.412 38.554 39.000 -0.057 0.000 0.991 173 F HN -0.205 nan 8.300 nan 0.000 0.474 174 V N 0.003 119.790 119.914 -0.211 0.000 2.358 174 V HA -0.308 3.948 4.120 0.227 0.000 0.246 174 V C 2.362 178.310 176.094 -0.243 0.000 1.047 174 V CA 2.363 64.482 62.300 -0.302 0.000 1.035 174 V CB -1.123 30.654 31.823 -0.077 0.000 0.658 174 V HN 0.529 nan 8.190 nan 0.000 0.452 175 H N 0.673 119.632 119.070 -0.184 0.000 2.299 175 H HA -0.124 4.570 4.556 0.230 0.000 0.302 175 H C 2.327 177.551 175.328 -0.173 0.000 1.078 175 H CA 2.391 58.348 56.048 -0.150 0.000 1.323 175 H CB -0.395 29.318 29.762 -0.082 0.000 1.381 175 H HN 0.361 nan 8.280 nan 0.000 0.498 176 T N 1.147 115.528 114.554 -0.289 0.000 2.674 176 T HA -0.091 4.396 4.350 0.227 0.000 0.265 176 T C 1.894 176.395 174.700 -0.331 0.000 1.039 176 T CA 1.604 63.525 62.100 -0.299 0.000 1.150 176 T CB 0.001 68.812 68.868 -0.095 0.000 0.864 176 T HN 0.212 nan 8.240 nan 0.000 0.427 177 I N -0.317 120.005 120.570 -0.414 0.000 2.681 177 I HA 0.169 4.475 4.170 0.227 0.000 0.247 177 I C 2.060 177.910 176.117 -0.445 0.000 1.091 177 I CA 0.624 61.669 61.300 -0.424 0.000 1.442 177 I CB -0.897 36.736 38.000 -0.613 0.000 1.219 177 I HN 0.163 nan 8.210 nan 0.000 0.451 178 L N 0.877 121.734 121.223 -0.610 0.000 2.179 178 L HA -0.000 4.476 4.340 0.227 0.000 0.208 178 L C 1.783 178.466 176.870 -0.311 0.000 1.096 178 L CA 1.321 55.889 54.840 -0.453 0.000 0.779 178 L CB -0.589 41.155 42.059 -0.524 0.000 0.922 178 L HN 0.219 nan 8.230 nan 0.000 0.443 179 S N -1.814 113.684 115.700 -0.337 0.000 2.519 179 S HA 0.239 4.845 4.470 0.227 0.000 0.245 179 S C 0.491 174.802 174.600 -0.482 0.000 1.152 179 S CA -0.443 57.549 58.200 -0.348 0.000 1.175 179 S CB -0.646 62.403 63.200 -0.253 0.000 0.829 179 S HN 0.298 nan 8.310 nan 0.000 0.472 180 S N 1.740 117.195 115.700 -0.409 0.000 2.565 180 S HA 0.282 4.888 4.470 0.227 0.000 0.276 180 S C -0.312 174.062 174.600 -0.378 0.000 1.326 180 S CA -0.598 57.382 58.200 -0.367 0.000 1.045 180 S CB 0.135 63.196 63.200 -0.231 0.000 0.918 180 S HN 0.526 nan 8.310 nan 0.000 0.505 181 H N 2.775 121.759 119.070 -0.143 0.000 2.652 181 H HA 0.409 5.102 4.556 0.228 0.000 0.298 181 H C 0.827 176.084 175.328 -0.119 0.000 1.076 181 H CA -0.286 55.687 56.048 -0.125 0.000 1.360 181 H CB 0.280 29.982 29.762 -0.100 0.000 1.421 181 H HN 0.669 nan 8.280 nan 0.000 0.464 182 L N 0.000 121.201 121.223 -0.037 0.000 2.949 182 L HA 0.000 4.476 4.340 0.227 0.000 0.249 182 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 182 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502