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 2h88_1_B DATA FIRST_RESID 8 DATA SEQUENCE TSRIKKFSIY RWDPDKPGDK PRMQTYEVDL NKCGPMVLDA LIKIKNELDS DATA SEQUENCE TLTFRRSCRE GICGSCAMNI AGGNTLACTK KIDPDLSKTT KIYPLPHMYV DATA SEQUENCE VKDLVPDLSN FYAQYKSIEP YLKKKDESKQ GKEQYLQSIE DRQKLDGLYE DATA SEQUENCE CILCACCSTS CPSYWWNGDK YLGPAVLMQA YRWMIDSRDD YTEERLAQLQ DATA SEQUENCE DPFSLYRCHT IMNCTRTCPK GLNPGKAIAE IKKMMATYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.706 174.700 0.010 0.000 1.109 8 T CA 0.000 62.105 62.100 0.008 0.000 1.349 8 T CB 0.000 68.872 68.868 0.007 0.000 0.612 9 S N 1.813 117.519 115.700 0.011 0.000 2.661 9 S HA 0.835 5.299 4.470 -0.011 0.000 0.285 9 S C -1.332 173.276 174.600 0.013 0.000 1.138 9 S CA -1.055 57.153 58.200 0.014 0.000 0.855 9 S CB 2.111 65.322 63.200 0.017 0.000 1.136 9 S HN 0.791 nan 8.310 nan 0.000 0.484 10 R N 1.186 121.696 120.500 0.017 0.000 2.487 10 R HA 0.376 4.710 4.340 -0.011 0.000 0.288 10 R C -1.021 175.291 176.300 0.019 0.000 1.394 10 R CA -0.523 55.585 56.100 0.013 0.000 1.155 10 R CB 0.858 31.166 30.300 0.013 0.000 1.156 10 R HN 0.575 nan 8.270 nan 0.000 0.553 11 I N 3.018 123.598 120.570 0.015 0.000 2.436 11 I HA 0.118 4.282 4.170 -0.011 0.000 0.289 11 I C 0.409 176.525 176.117 -0.001 0.000 1.083 11 I CA -0.215 61.098 61.300 0.022 0.000 1.372 11 I CB 0.499 38.511 38.000 0.021 0.000 1.408 11 I HN 0.252 nan 8.210 nan 0.000 0.516 12 K N 7.090 127.494 120.400 0.006 0.000 2.207 12 K HA 0.465 4.779 4.320 -0.011 0.000 0.255 12 K C -0.771 175.757 176.600 -0.120 0.000 0.941 12 K CA -0.579 55.650 56.287 -0.096 0.000 0.825 12 K CB 1.429 33.858 32.500 -0.118 0.000 1.119 12 K HN 0.390 nan 8.250 nan 0.000 0.430 13 K N 3.148 123.408 120.400 -0.234 0.000 2.138 13 K HA 0.427 4.741 4.320 -0.011 0.000 0.263 13 K C -1.026 175.353 176.600 -0.369 0.000 0.965 13 K CA -0.611 55.585 56.287 -0.151 0.000 0.868 13 K CB 0.998 33.448 32.500 -0.083 0.000 1.083 13 K HN 0.376 nan 8.250 nan 0.000 0.443 14 F N 0.302 120.289 119.950 0.061 0.000 2.529 14 F HA 0.241 4.761 4.527 -0.011 0.000 0.320 14 F C 0.295 176.142 175.800 0.077 0.000 1.118 14 F CA -0.760 57.276 58.000 0.061 0.000 0.915 14 F CB 2.274 41.314 39.000 0.067 0.000 1.161 14 F HN 0.303 nan 8.300 nan 0.000 0.445 15 S N 4.851 120.653 115.700 0.170 0.000 2.474 15 S HA 0.779 5.243 4.470 -0.011 0.000 0.321 15 S C -0.877 173.753 174.600 0.051 0.000 1.080 15 S CA -0.380 57.865 58.200 0.075 0.000 1.106 15 S CB 0.068 63.268 63.200 0.001 0.000 0.984 15 S HN 0.504 nan 8.310 nan 0.000 0.464 16 I N 4.611 125.237 120.570 0.094 0.000 2.509 16 I HA 0.331 4.495 4.170 -0.011 0.000 0.293 16 I C -0.636 175.520 176.117 0.064 0.000 1.020 16 I CA -1.141 60.204 61.300 0.076 0.000 1.088 16 I CB 1.601 39.721 38.000 0.201 0.000 1.267 16 I HN 0.659 nan 8.210 nan 0.000 0.430 17 Y N 6.536 126.759 120.300 -0.128 0.000 2.632 17 Y HA 0.175 4.719 4.550 -0.011 0.000 0.329 17 Y C -0.189 175.763 175.900 0.087 0.000 1.174 17 Y CA 0.219 58.298 58.100 -0.034 0.000 1.469 17 Y CB 0.277 38.736 38.460 -0.001 0.000 1.242 17 Y HN 0.426 nan 8.280 nan 0.000 0.540 18 R N 5.687 126.065 120.500 -0.204 0.000 2.621 18 R HA 0.314 4.648 4.340 -0.011 0.000 0.292 18 R C -2.065 174.170 176.300 -0.108 0.000 0.969 18 R CA -0.958 55.109 56.100 -0.055 0.000 0.887 18 R CB 1.574 31.868 30.300 -0.010 0.000 1.180 18 R HN 0.908 nan 8.270 nan 0.000 0.450 19 W N 2.413 123.646 121.300 -0.111 0.000 3.615 19 W HA 0.232 4.886 4.660 -0.009 0.000 0.319 19 W C -1.602 174.926 176.519 0.015 0.000 1.172 19 W CA -0.525 56.777 57.345 -0.070 0.000 1.240 19 W CB 1.475 30.919 29.460 -0.025 0.000 1.313 19 W HN 0.427 nan 8.180 nan 0.000 0.487 20 D N 7.561 127.439 120.400 -0.870 0.000 2.414 20 D HA 0.381 5.015 4.640 -0.011 0.000 0.232 20 D C -1.219 174.339 176.300 -1.236 0.000 1.070 20 D CA -2.373 51.172 54.000 -0.759 0.000 0.839 20 D CB 2.660 43.217 40.800 -0.405 0.000 1.079 20 D HN 0.161 nan 8.370 nan 0.000 0.521 21 P HA -0.077 nan 4.420 nan 0.000 0.222 21 P C 0.335 177.403 177.300 -0.387 0.000 1.147 21 P CA 0.649 63.248 63.100 -0.836 0.000 0.790 21 P CB 0.589 32.133 31.700 -0.261 0.000 0.780 22 D N 0.135 120.347 120.400 -0.313 0.000 2.349 22 D HA 0.015 4.649 4.640 -0.011 0.000 0.224 22 D C 0.597 176.795 176.300 -0.171 0.000 1.029 22 D CA 0.758 54.650 54.000 -0.180 0.000 0.879 22 D CB 0.149 40.872 40.800 -0.129 0.000 0.906 22 D HN 0.343 nan 8.370 nan 0.000 0.528 23 K N 0.867 121.116 120.400 -0.253 0.000 3.253 23 K HA 0.142 4.455 4.320 -0.011 0.000 0.174 23 K C -1.903 174.580 176.600 -0.195 0.000 1.071 23 K CA -1.031 55.150 56.287 -0.177 0.000 0.836 23 K CB 2.099 34.500 32.500 -0.165 0.000 0.922 23 K HN -0.117 nan 8.250 nan 0.000 0.565 24 P HA -0.252 nan 4.420 nan 0.000 0.218 24 P C 1.292 178.747 177.300 0.259 0.000 1.152 24 P CA 1.720 64.883 63.100 0.106 0.000 0.857 24 P CB 0.236 32.035 31.700 0.164 0.000 0.787 25 G N -0.607 108.269 108.800 0.127 0.000 2.534 25 G HA2 -0.108 3.846 3.960 -0.011 0.000 0.217 25 G HA3 -0.108 3.846 3.960 -0.011 0.000 0.217 25 G C 0.300 175.274 174.900 0.123 0.000 1.128 25 G CA 0.121 45.294 45.100 0.122 0.000 0.784 25 G HN 0.232 nan 8.290 nan 0.000 0.542 26 D N 1.651 122.108 120.400 0.095 0.000 2.339 26 D HA 0.215 4.848 4.640 -0.011 0.000 0.256 26 D C 0.482 176.900 176.300 0.197 0.000 1.214 26 D CA 0.094 54.143 54.000 0.082 0.000 0.877 26 D CB 0.961 41.764 40.800 0.005 0.000 1.111 26 D HN -0.019 nan 8.370 nan 0.000 0.478 27 K N 2.757 123.252 120.400 0.159 0.000 2.380 27 K HA 0.163 4.476 4.320 -0.011 0.000 0.267 27 K C -2.176 174.527 176.600 0.172 0.000 0.990 27 K CA -1.347 55.042 56.287 0.169 0.000 0.946 27 K CB -0.329 32.216 32.500 0.076 0.000 0.937 27 K HN 0.164 nan 8.250 nan 0.000 0.491 28 P HA -0.008 nan 4.420 nan 0.000 0.264 28 P C -0.147 177.084 177.300 -0.115 0.000 1.183 28 P CA 0.435 63.493 63.100 -0.070 0.000 0.763 28 P CB 0.480 32.059 31.700 -0.202 0.000 0.807 29 R N 1.851 122.237 120.500 -0.189 0.000 2.831 29 R HA 0.749 5.083 4.340 -0.011 0.000 0.266 29 R C -1.137 175.090 176.300 -0.122 0.000 1.051 29 R CA -0.976 55.063 56.100 -0.101 0.000 0.943 29 R CB 0.976 31.243 30.300 -0.054 0.000 1.228 29 R HN 0.133 nan 8.270 nan 0.000 0.467 30 M N 1.400 120.965 119.600 -0.058 0.000 2.364 30 M HA 0.365 4.839 4.480 -0.011 0.000 0.334 30 M C -0.747 175.513 176.300 -0.066 0.000 1.107 30 M CA -0.479 54.789 55.300 -0.053 0.000 0.988 30 M CB 1.502 34.081 32.600 -0.035 0.000 1.673 30 M HN 0.699 nan 8.290 nan 0.000 0.441 31 Q N 0.976 120.732 119.800 -0.073 0.000 2.353 31 Q HA 0.552 4.886 4.340 -0.011 0.000 0.268 31 Q C -1.237 174.603 176.000 -0.267 0.000 1.045 31 Q CA -0.345 55.344 55.803 -0.190 0.000 0.811 31 Q CB 1.913 30.510 28.738 -0.235 0.000 1.305 31 Q HN 0.713 nan 8.270 nan 0.000 0.447 32 T N 3.472 117.831 114.554 -0.325 0.000 2.837 32 T HA 0.469 4.813 4.350 -0.011 0.000 0.285 32 T C -1.304 173.168 174.700 -0.380 0.000 0.984 32 T CA -0.098 61.870 62.100 -0.220 0.000 1.049 32 T CB 0.275 69.081 68.868 -0.104 0.000 0.947 32 T HN 0.364 nan 8.240 nan 0.000 0.472 33 Y N 0.767 121.117 120.300 0.084 0.000 2.462 33 Y HA 0.434 4.977 4.550 -0.011 0.000 0.346 33 Y C 0.521 176.499 175.900 0.130 0.000 0.976 33 Y CA -1.146 57.011 58.100 0.095 0.000 1.044 33 Y CB 1.682 40.198 38.460 0.093 0.000 1.230 33 Y HN 0.540 nan 8.280 nan 0.000 0.455 34 E N 2.265 122.614 120.200 0.248 0.000 2.133 34 E HA 0.581 4.925 4.350 -0.011 0.000 0.274 34 E C -1.377 175.333 176.600 0.183 0.000 0.930 34 E CA -0.721 55.783 56.400 0.174 0.000 0.770 34 E CB 2.246 32.002 29.700 0.095 0.000 1.104 34 E HN 0.278 nan 8.360 nan 0.000 0.403 35 V N 2.616 122.652 119.914 0.204 0.000 2.588 35 V HA 0.107 4.221 4.120 -0.011 0.000 0.304 35 V C -0.447 175.722 176.094 0.126 0.000 1.042 35 V CA -0.940 61.464 62.300 0.173 0.000 0.877 35 V CB 2.028 33.999 31.823 0.248 0.000 0.996 35 V HN 0.628 nan 8.190 nan 0.000 0.425 36 D N 3.793 124.242 120.400 0.082 0.000 2.352 36 D HA 0.218 4.852 4.640 -0.011 0.000 0.245 36 D C 1.083 177.419 176.300 0.060 0.000 1.224 36 D CA -0.006 54.029 54.000 0.059 0.000 0.879 36 D CB 1.070 41.895 40.800 0.041 0.000 1.057 36 D HN 0.468 nan 8.370 nan 0.000 0.491 37 L N 3.209 124.470 121.223 0.063 0.000 2.353 37 L HA -0.135 4.199 4.340 -0.011 0.000 0.220 37 L C 1.560 178.453 176.870 0.038 0.000 1.133 37 L CA 0.463 55.339 54.840 0.060 0.000 0.798 37 L CB -0.315 41.778 42.059 0.056 0.000 0.922 37 L HN 0.367 nan 8.230 nan 0.000 0.445 38 N N 0.551 119.269 118.700 0.030 0.000 2.494 38 N HA -0.068 4.666 4.740 -0.011 0.000 0.182 38 N C 0.784 176.306 175.510 0.019 0.000 1.076 38 N CA 0.944 54.007 53.050 0.022 0.000 0.908 38 N CB 0.155 38.653 38.487 0.018 0.000 0.967 38 N HN 0.389 nan 8.380 nan 0.000 0.449 39 K N -0.392 120.022 120.400 0.023 0.000 2.896 39 K HA 0.243 4.557 4.320 -0.011 0.000 0.210 39 K C -0.850 175.759 176.600 0.015 0.000 1.116 39 K CA -0.168 56.130 56.287 0.017 0.000 1.050 39 K CB 0.766 33.277 32.500 0.017 0.000 0.812 39 K HN -0.040 nan 8.250 nan 0.000 0.462 40 C N -0.431 118.879 119.300 0.017 0.000 2.888 40 C HA 0.642 5.096 4.460 -0.011 0.000 0.308 40 C C 0.766 175.761 174.990 0.008 0.000 1.213 40 C CA -0.537 58.487 59.018 0.010 0.000 1.461 40 C CB 0.822 28.574 27.740 0.020 0.000 1.934 40 C HN 0.695 nan 8.230 nan 0.000 0.474 41 G N 3.678 112.477 108.800 -0.003 0.000 2.716 41 G HA2 0.357 4.311 3.960 -0.011 0.000 0.251 41 G HA3 0.357 4.311 3.960 -0.011 0.000 0.251 41 G C -1.202 173.701 174.900 0.005 0.000 1.224 41 G CA -0.182 44.917 45.100 -0.002 0.000 0.891 41 G HN 0.699 nan 8.290 nan 0.000 0.561 42 P HA 0.033 nan 4.420 nan 0.000 0.231 42 P C 0.384 177.693 177.300 0.016 0.000 1.168 42 P CA 0.783 63.892 63.100 0.016 0.000 0.779 42 P CB 0.315 32.023 31.700 0.012 0.000 0.844 43 M N -0.744 118.855 119.600 -0.002 0.000 2.444 43 M HA 0.127 4.601 4.480 -0.011 0.000 0.319 43 M C 1.677 177.952 176.300 -0.042 0.000 1.183 43 M CA -0.876 54.417 55.300 -0.013 0.000 1.032 43 M CB 1.243 33.829 32.600 -0.023 0.000 1.569 43 M HN -0.341 nan 8.290 nan 0.000 0.468 44 V N 1.765 121.653 119.914 -0.044 0.000 2.392 44 V HA -0.256 3.858 4.120 -0.011 0.000 0.249 44 V C 2.148 178.101 176.094 -0.235 0.000 1.059 44 V CA 1.524 63.756 62.300 -0.114 0.000 1.051 44 V CB -0.774 31.014 31.823 -0.059 0.000 0.658 44 V HN 0.780 nan 8.190 nan 0.000 0.455 45 L N 0.482 121.596 121.223 -0.183 0.000 2.079 45 L HA -0.192 4.142 4.340 -0.011 0.000 0.210 45 L C 2.129 178.878 176.870 -0.202 0.000 1.081 45 L CA 2.026 56.730 54.840 -0.225 0.000 0.752 45 L CB -0.929 41.061 42.059 -0.116 0.000 0.896 45 L HN 0.345 nan 8.230 nan 0.000 0.433 46 D N 0.001 120.321 120.400 -0.135 0.000 2.123 46 D HA -0.208 4.426 4.640 -0.011 0.000 0.196 46 D C 2.157 178.361 176.300 -0.161 0.000 0.992 46 D CA 1.636 55.574 54.000 -0.104 0.000 0.833 46 D CB -0.188 40.576 40.800 -0.060 0.000 0.954 46 D HN 0.529 nan 8.370 nan 0.000 0.455 47 A N 0.861 123.533 122.820 -0.248 0.000 1.933 47 A HA -0.106 4.207 4.320 -0.011 0.000 0.218 47 A C 2.454 179.765 177.584 -0.456 0.000 1.175 47 A CA 0.802 52.611 52.037 -0.380 0.000 0.628 47 A CB -0.720 17.856 19.000 -0.706 0.000 0.814 47 A HN 0.176 nan 8.150 nan 0.000 0.444 48 L N -0.717 120.193 121.223 -0.521 0.000 2.046 48 L HA -0.171 4.163 4.340 -0.011 0.000 0.208 48 L C 2.486 179.185 176.870 -0.285 0.000 1.077 48 L CA 1.311 55.786 54.840 -0.608 0.000 0.747 48 L CB -0.510 40.890 42.059 -1.098 0.000 0.896 48 L HN 0.366 nan 8.230 nan 0.000 0.432 49 I N -0.210 120.283 120.570 -0.128 0.000 2.252 49 I HA -0.301 3.863 4.170 -0.011 0.000 0.245 49 I C 2.704 178.821 176.117 -0.001 0.000 1.102 49 I CA 1.246 62.599 61.300 0.089 0.000 1.385 49 I CB -0.248 37.796 38.000 0.074 0.000 1.064 49 I HN 0.238 nan 8.210 nan 0.000 0.414 50 K N 1.495 121.853 120.400 -0.070 0.000 2.026 50 K HA -0.182 4.132 4.320 -0.011 0.000 0.208 50 K C 2.130 178.682 176.600 -0.079 0.000 1.048 50 K CA 1.534 57.784 56.287 -0.062 0.000 0.929 50 K CB -0.081 32.378 32.500 -0.069 0.000 0.713 50 K HN 0.226 nan 8.250 nan 0.000 0.439 51 I N 1.139 121.615 120.570 -0.157 0.000 2.163 51 I HA -0.309 3.854 4.170 -0.011 0.000 0.243 51 I C 2.624 178.662 176.117 -0.132 0.000 1.085 51 I CA 1.395 62.569 61.300 -0.211 0.000 1.347 51 I CB -0.284 37.428 38.000 -0.481 0.000 1.044 51 I HN 0.232 nan 8.210 nan 0.000 0.408 52 K N 0.795 121.160 120.400 -0.059 0.000 2.097 52 K HA -0.183 4.131 4.320 -0.011 0.000 0.206 52 K C 1.775 178.372 176.600 -0.005 0.000 1.049 52 K CA 1.488 57.777 56.287 0.004 0.000 0.933 52 K CB 0.010 32.571 32.500 0.102 0.000 0.717 52 K HN 0.274 nan 8.250 nan 0.000 0.442 53 N N 0.663 119.361 118.700 -0.003 0.000 2.354 53 N HA -0.073 4.660 4.740 -0.011 0.000 0.179 53 N C 0.737 176.245 175.510 -0.003 0.000 1.021 53 N CA 1.028 54.076 53.050 -0.004 0.000 0.887 53 N CB 0.323 38.809 38.487 -0.001 0.000 0.974 53 N HN 0.377 nan 8.380 nan 0.000 0.437 54 E N -0.932 119.265 120.200 -0.005 0.000 2.421 54 E HA 0.254 4.598 4.350 -0.011 0.000 0.209 54 E C 1.278 177.891 176.600 0.020 0.000 0.871 54 E CA 0.069 56.473 56.400 0.006 0.000 1.064 54 E CB 0.726 30.430 29.700 0.007 0.000 1.075 54 E HN 0.132 nan 8.360 nan 0.000 0.513 55 L N -0.086 121.150 121.223 0.022 0.000 2.547 55 L HA 0.285 4.619 4.340 -0.011 0.000 0.218 55 L C 0.144 177.068 176.870 0.090 0.000 1.048 55 L CA 0.154 55.035 54.840 0.069 0.000 0.859 55 L CB 0.813 42.944 42.059 0.120 0.000 1.128 55 L HN -0.058 nan 8.230 nan 0.000 0.483 56 D N -0.447 119.983 120.400 0.050 0.000 2.318 56 D HA 0.074 4.707 4.640 -0.011 0.000 0.233 56 D C 0.511 176.825 176.300 0.025 0.000 1.348 56 D CA -0.026 54.020 54.000 0.076 0.000 0.983 56 D CB 1.158 42.078 40.800 0.199 0.000 1.416 56 D HN 0.006 nan 8.370 nan 0.000 0.558 57 S N 0.960 116.669 115.700 0.015 0.000 2.607 57 S HA -0.083 4.380 4.470 -0.011 0.000 0.224 57 S C 1.567 176.160 174.600 -0.012 0.000 0.969 57 S CA 0.911 59.107 58.200 -0.006 0.000 0.927 57 S CB -0.390 62.802 63.200 -0.013 0.000 0.772 57 S HN 0.480 nan 8.310 nan 0.000 0.533 58 T N -0.671 113.889 114.554 0.010 0.000 3.081 58 T HA 0.247 4.591 4.350 -0.011 0.000 0.255 58 T C 0.494 175.206 174.700 0.020 0.000 1.113 58 T CA -0.424 61.678 62.100 0.004 0.000 1.082 58 T CB -0.550 68.324 68.868 0.010 0.000 0.939 58 T HN 0.305 nan 8.240 nan 0.000 0.506 59 L N 3.536 124.787 121.223 0.047 0.000 2.534 59 L HA 0.347 4.681 4.340 -0.011 0.000 0.271 59 L C -0.535 176.388 176.870 0.089 0.000 1.178 59 L CA 0.681 55.581 54.840 0.101 0.000 0.907 59 L CB -0.013 42.091 42.059 0.074 0.000 1.164 59 L HN 0.132 nan 8.230 nan 0.000 0.482 60 T N 6.966 121.587 114.554 0.112 0.000 2.807 60 T HA 0.751 5.095 4.350 -0.011 0.000 0.279 60 T C -0.807 173.971 174.700 0.129 0.000 0.993 60 T CA -0.088 62.001 62.100 -0.018 0.000 0.970 60 T CB 0.712 69.575 68.868 -0.008 0.000 0.950 60 T HN 0.453 nan 8.240 nan 0.000 0.441 61 F N -0.678 119.277 119.950 0.008 0.000 2.713 61 F HA 0.671 5.191 4.527 -0.011 0.000 0.311 61 F C -0.781 175.023 175.800 0.006 0.000 1.141 61 F CA -1.646 56.360 58.000 0.010 0.000 0.939 61 F CB 1.183 40.176 39.000 -0.011 0.000 1.325 61 F HN 0.223 nan 8.300 nan 0.000 0.453 62 R N 1.859 122.475 120.500 0.193 0.000 2.404 62 R HA 0.770 5.104 4.340 -0.011 0.000 0.291 62 R C -0.597 175.815 176.300 0.187 0.000 1.025 62 R CA -0.981 55.181 56.100 0.104 0.000 0.991 62 R CB 1.446 31.799 30.300 0.089 0.000 1.053 62 R HN 0.850 nan 8.270 nan 0.000 0.479 63 R N 0.158 120.726 120.500 0.114 0.000 2.687 63 R HA 0.322 4.656 4.340 -0.011 0.000 0.265 63 R C -1.228 175.111 176.300 0.064 0.000 1.048 63 R CA -0.647 55.528 56.100 0.126 0.000 0.884 63 R CB 1.289 31.724 30.300 0.224 0.000 1.258 63 R HN 0.666 nan 8.270 nan 0.000 0.469 64 S N -0.097 115.635 115.700 0.053 0.000 5.084 64 S HA -0.012 4.452 4.470 -0.011 0.000 0.156 64 S C 1.394 176.011 174.600 0.028 0.000 1.073 64 S CA 0.578 58.798 58.200 0.033 0.000 1.336 64 S CB -0.769 62.447 63.200 0.026 0.000 1.919 64 S HN 0.870 nan 8.310 nan 0.000 0.624 65 C N 4.503 123.818 119.300 0.025 0.000 2.472 65 C HA 0.344 4.797 4.460 -0.011 0.000 0.278 65 C C 1.724 176.724 174.990 0.017 0.000 1.447 65 C CA 1.113 60.143 59.018 0.019 0.000 1.773 65 C CB -1.762 25.988 27.740 0.016 0.000 1.793 65 C HN 0.950 nan 8.230 nan 0.000 0.544 66 R N 1.940 122.452 120.500 0.021 0.000 3.891 66 R HA -0.293 4.041 4.340 -0.011 0.000 0.297 66 R C 0.124 176.427 176.300 0.006 0.000 1.226 66 R CA 2.286 58.394 56.100 0.014 0.000 0.848 66 R CB -3.253 27.056 30.300 0.014 0.000 1.224 66 R HN 0.852 nan 8.270 nan 0.000 0.530 67 E N -2.031 118.172 120.200 0.006 0.000 2.758 67 E HA 0.349 4.693 4.350 -0.011 0.000 0.215 67 E C 0.931 177.530 176.600 -0.000 0.000 0.985 67 E CA -0.402 55.999 56.400 0.003 0.000 1.102 67 E CB 0.558 30.260 29.700 0.004 0.000 1.042 67 E HN 0.514 nan 8.360 nan 0.000 0.480 68 G N 1.536 110.335 108.800 -0.001 0.000 2.147 68 G HA2 -0.296 3.658 3.960 -0.011 0.000 0.244 68 G HA3 -0.296 3.658 3.960 -0.011 0.000 0.244 68 G C 0.530 175.426 174.900 -0.006 0.000 1.005 68 G CA 0.602 45.699 45.100 -0.005 0.000 0.713 68 G HN 0.400 nan 8.290 nan 0.000 0.515 69 I N -0.114 120.456 120.570 -0.000 0.000 4.032 69 I HA 0.192 4.356 4.170 -0.011 0.000 0.313 69 I C 2.523 178.644 176.117 0.007 0.000 1.272 69 I CA 1.214 62.514 61.300 0.000 0.000 1.307 69 I CB -0.000 38.003 38.000 0.005 0.000 1.155 69 I HN 0.640 nan 8.210 nan 0.000 0.431 70 C N 0.208 119.516 119.300 0.013 0.000 2.485 70 C HA 0.534 4.988 4.460 -0.011 0.000 0.277 70 C C 2.080 177.085 174.990 0.024 0.000 1.376 70 C CA 0.309 59.339 59.018 0.020 0.000 1.759 70 C CB -0.838 26.916 27.740 0.024 0.000 1.970 70 C HN 0.736 nan 8.230 nan 0.000 0.509 71 G N 0.689 109.499 108.800 0.017 0.000 2.176 71 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.253 71 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.253 71 G C 0.971 175.884 174.900 0.022 0.000 0.979 71 G CA 0.742 45.850 45.100 0.014 0.000 0.641 71 G HN 0.602 nan 8.290 nan 0.000 0.530 72 S N -0.438 115.283 115.700 0.036 0.000 2.368 72 S HA -0.128 4.336 4.470 -0.011 0.000 0.224 72 S C 2.385 177.016 174.600 0.051 0.000 1.029 72 S CA 1.658 59.888 58.200 0.051 0.000 0.988 72 S CB -0.391 62.845 63.200 0.059 0.000 0.838 72 S HN 1.536 nan 8.310 nan 0.000 0.462 73 C N 2.304 121.631 119.300 0.044 0.000 2.454 73 C HA 0.763 5.216 4.460 -0.011 0.000 0.321 73 C C 1.008 176.005 174.990 0.012 0.000 1.299 73 C CA -1.671 57.376 59.018 0.049 0.000 1.683 73 C CB -2.315 25.449 27.740 0.039 0.000 1.772 73 C HN 0.389 nan 8.230 nan 0.000 0.596 74 A N 2.117 124.934 122.820 -0.005 0.000 2.511 74 A HA 0.614 4.927 4.320 -0.011 0.000 0.242 74 A C 0.049 177.621 177.584 -0.020 0.000 1.069 74 A CA 0.734 52.754 52.037 -0.029 0.000 0.763 74 A CB -0.036 18.923 19.000 -0.068 0.000 1.001 74 A HN 1.045 nan 8.150 nan 0.000 0.498 75 M N 1.091 120.681 119.600 -0.017 0.000 3.147 75 M HA 0.407 4.881 4.480 -0.011 0.000 0.276 75 M C -1.198 175.109 176.300 0.012 0.000 1.211 75 M CA -0.869 54.429 55.300 -0.003 0.000 0.820 75 M CB 1.526 34.127 32.600 0.002 0.000 1.621 75 M HN 0.501 nan 8.290 nan 0.000 0.507 76 N N 1.319 120.043 118.700 0.041 0.000 2.457 76 N HA 0.563 5.297 4.740 -0.011 0.000 0.250 76 N C -2.014 173.558 175.510 0.103 0.000 0.982 76 N CA -0.209 52.883 53.050 0.070 0.000 0.941 76 N CB 0.854 39.389 38.487 0.080 0.000 1.120 76 N HN 0.653 nan 8.380 nan 0.000 0.505 77 I N 2.594 123.211 120.570 0.078 0.000 2.389 77 I HA 0.275 4.438 4.170 -0.011 0.000 0.288 77 I C 0.779 176.949 176.117 0.087 0.000 0.999 77 I CA -0.625 60.725 61.300 0.084 0.000 1.129 77 I CB 1.712 39.746 38.000 0.057 0.000 1.288 77 I HN 0.645 nan 8.210 nan 0.000 0.444 78 A N 4.802 127.685 122.820 0.104 0.000 2.745 78 A HA -0.099 4.215 4.320 -0.011 0.000 0.296 78 A C 1.460 179.094 177.584 0.082 0.000 1.500 78 A CA 0.986 53.075 52.037 0.085 0.000 0.766 78 A CB -1.899 17.135 19.000 0.057 0.000 1.030 78 A HN 1.842 nan 8.150 nan 0.000 0.489 79 G N -2.996 105.868 108.800 0.106 0.000 2.205 79 G HA2 0.152 4.106 3.960 -0.011 0.000 0.261 79 G HA3 0.152 4.106 3.960 -0.011 0.000 0.261 79 G C 1.415 176.355 174.900 0.066 0.000 0.980 79 G CA 1.089 46.237 45.100 0.081 0.000 0.632 79 G HN 2.680 nan 8.290 nan 0.000 0.533 80 G N -0.409 108.427 108.800 0.060 0.000 2.448 80 G HA2 0.559 4.513 3.960 -0.011 0.000 0.324 80 G HA3 0.559 4.513 3.960 -0.011 0.000 0.324 80 G C -0.562 174.362 174.900 0.039 0.000 1.203 80 G CA -0.616 44.512 45.100 0.046 0.000 0.954 80 G HN 0.209 nan 8.290 nan 0.000 0.480 81 N N 0.540 119.257 118.700 0.030 0.000 2.497 81 N HA 0.546 5.279 4.740 -0.011 0.000 0.271 81 N C 0.161 175.670 175.510 -0.002 0.000 1.142 81 N CA 0.186 53.244 53.050 0.012 0.000 0.965 81 N CB 1.678 40.167 38.487 0.002 0.000 1.077 81 N HN 0.544 nan 8.380 nan 0.000 0.462 82 T N 0.334 114.883 114.554 -0.007 0.000 2.693 82 T HA 0.415 4.759 4.350 -0.011 0.000 0.304 82 T C -1.523 173.167 174.700 -0.018 0.000 1.471 82 T CA -0.685 61.407 62.100 -0.013 0.000 0.993 82 T CB 0.287 69.153 68.868 -0.003 0.000 1.554 82 T HN 0.219 nan 8.240 nan 0.000 0.496 83 L N 2.562 123.773 121.223 -0.019 0.000 2.265 83 L HA 0.527 4.860 4.340 -0.011 0.000 0.288 83 L C 1.803 178.659 176.870 -0.024 0.000 1.058 83 L CA -0.555 54.273 54.840 -0.020 0.000 0.809 83 L CB 1.234 43.283 42.059 -0.017 0.000 1.179 83 L HN 0.934 nan 8.230 nan 0.000 0.429 84 A N 2.576 125.373 122.820 -0.037 0.000 1.978 84 A HA -0.205 4.108 4.320 -0.011 0.000 0.220 84 A C 2.153 179.704 177.584 -0.056 0.000 1.170 84 A CA 1.914 53.912 52.037 -0.064 0.000 0.636 84 A CB -0.815 18.107 19.000 -0.131 0.000 0.810 84 A HN 1.006 nan 8.150 nan 0.000 0.448 85 C N -1.899 117.379 119.300 -0.037 0.000 2.472 85 C HA 0.119 4.573 4.460 -0.011 0.000 0.278 85 C C 2.099 177.078 174.990 -0.018 0.000 1.447 85 C CA 1.177 60.179 59.018 -0.027 0.000 1.773 85 C CB -1.677 26.057 27.740 -0.010 0.000 1.793 85 C HN 0.678 nan 8.230 nan 0.000 0.544 86 T N -3.818 110.727 114.554 -0.016 0.000 3.091 86 T HA 0.222 4.566 4.350 -0.011 0.000 0.277 86 T C 0.033 174.729 174.700 -0.006 0.000 0.996 86 T CA -0.090 62.004 62.100 -0.010 0.000 0.897 86 T CB -0.113 68.750 68.868 -0.009 0.000 1.109 86 T HN 0.320 nan 8.240 nan 0.000 0.534 87 K N 3.080 123.476 120.400 -0.007 0.000 2.267 87 K HA 0.321 4.635 4.320 -0.011 0.000 0.282 87 K C -0.133 176.474 176.600 0.012 0.000 1.078 87 K CA -0.530 55.759 56.287 0.003 0.000 0.903 87 K CB 0.438 32.941 32.500 0.004 0.000 1.111 87 K HN -0.040 nan 8.250 nan 0.000 0.475 88 K N 4.415 124.825 120.400 0.017 0.000 2.401 88 K HA 0.105 4.419 4.320 -0.011 0.000 0.278 88 K C 0.297 176.925 176.600 0.048 0.000 1.018 88 K CA -0.143 56.159 56.287 0.026 0.000 0.981 88 K CB 0.437 32.949 32.500 0.020 0.000 0.933 88 K HN 0.660 nan 8.250 nan 0.000 0.477 89 I N 2.027 122.639 120.570 0.070 0.000 2.648 89 I HA -0.128 4.035 4.170 -0.011 0.000 0.284 89 I C 0.972 177.126 176.117 0.060 0.000 1.153 89 I CA 0.087 61.459 61.300 0.120 0.000 1.426 89 I CB 0.270 38.377 38.000 0.177 0.000 1.381 89 I HN 0.424 nan 8.210 nan 0.000 0.571 90 D N 9.263 129.683 120.400 0.033 0.000 2.336 90 D HA 0.104 4.738 4.640 -0.011 0.000 0.249 90 D C -1.520 174.767 176.300 -0.022 0.000 1.213 90 D CA -2.136 51.862 54.000 -0.003 0.000 0.870 90 D CB 1.165 41.952 40.800 -0.021 0.000 1.076 90 D HN 0.266 nan 8.370 nan 0.000 0.483 91 P HA -0.016 nan 4.420 nan 0.000 0.247 91 P C 0.059 177.343 177.300 -0.028 0.000 1.225 91 P CA -0.112 62.980 63.100 -0.013 0.000 0.768 91 P CB 0.209 31.910 31.700 0.001 0.000 1.020 92 D N 1.028 121.406 120.400 -0.035 0.000 2.346 92 D HA 0.022 4.655 4.640 -0.011 0.000 0.267 92 D C 1.351 177.617 176.300 -0.057 0.000 1.320 92 D CA -0.014 53.963 54.000 -0.037 0.000 0.951 92 D CB 0.371 41.151 40.800 -0.034 0.000 1.079 92 D HN 0.067 nan 8.370 nan 0.000 0.509 93 L N 2.810 124.004 121.223 -0.047 0.000 2.465 93 L HA -0.117 4.217 4.340 -0.011 0.000 0.224 93 L C 2.214 179.050 176.870 -0.056 0.000 1.145 93 L CA 0.566 55.373 54.840 -0.056 0.000 0.834 93 L CB -0.400 41.637 42.059 -0.036 0.000 0.944 93 L HN 0.340 nan 8.230 nan 0.000 0.451 94 S N -1.372 114.301 115.700 -0.045 0.000 2.528 94 S HA 0.043 4.507 4.470 -0.011 0.000 0.219 94 S C 0.749 175.320 174.600 -0.048 0.000 0.985 94 S CA -0.156 58.020 58.200 -0.039 0.000 0.914 94 S CB -0.023 63.161 63.200 -0.027 0.000 0.776 94 S HN 0.309 nan 8.310 nan 0.000 0.526 95 K N 1.602 121.963 120.400 -0.064 0.000 2.159 95 K HA 0.448 4.762 4.320 -0.011 0.000 0.266 95 K C -0.967 175.565 176.600 -0.113 0.000 0.975 95 K CA -0.338 55.908 56.287 -0.069 0.000 0.865 95 K CB 1.561 34.025 32.500 -0.059 0.000 1.087 95 K HN -0.030 nan 8.250 nan 0.000 0.446 96 T N 2.026 116.521 114.554 -0.097 0.000 2.767 96 T HA 0.148 4.492 4.350 -0.011 0.000 0.288 96 T C -0.186 174.445 174.700 -0.115 0.000 0.963 96 T CA -0.333 61.689 62.100 -0.130 0.000 1.019 96 T CB 0.876 69.701 68.868 -0.072 0.000 0.923 96 T HN 0.386 nan 8.240 nan 0.000 0.468 97 T N 5.398 119.834 114.554 -0.197 0.000 2.780 97 T HA 0.246 4.590 4.350 -0.011 0.000 0.294 97 T C 0.323 175.042 174.700 0.031 0.000 0.949 97 T CA -0.470 61.581 62.100 -0.082 0.000 1.074 97 T CB 0.381 69.183 68.868 -0.110 0.000 0.910 97 T HN 0.362 nan 8.240 nan 0.000 0.501 98 K N 3.487 123.920 120.400 0.055 0.000 2.201 98 K HA 0.546 4.860 4.320 -0.011 0.000 0.278 98 K C -0.476 176.153 176.600 0.049 0.000 1.027 98 K CA -0.487 55.823 56.287 0.038 0.000 0.909 98 K CB 1.347 33.904 32.500 0.095 0.000 1.062 98 K HN 0.515 nan 8.250 nan 0.000 0.465 99 I N 3.529 124.061 120.570 -0.062 0.000 2.447 99 I HA 0.331 4.495 4.170 -0.011 0.000 0.287 99 I C -0.998 175.030 176.117 -0.147 0.000 1.023 99 I CA -0.878 60.409 61.300 -0.021 0.000 1.083 99 I CB 0.948 38.955 38.000 0.011 0.000 1.245 99 I HN 0.525 nan 8.210 nan 0.000 0.434 100 Y N 5.801 126.116 120.300 0.026 0.000 2.633 100 Y HA 0.527 5.071 4.550 -0.009 0.000 0.339 100 Y C -2.364 173.465 175.900 -0.118 0.000 1.045 100 Y CA -2.277 55.790 58.100 -0.056 0.000 1.098 100 Y CB 1.715 40.110 38.460 -0.108 0.000 1.296 100 Y HN 0.335 nan 8.280 nan 0.000 0.494 101 P HA 0.122 nan 4.420 nan 0.000 0.275 101 P C -0.676 176.578 177.300 -0.076 0.000 1.266 101 P CA -0.396 62.654 63.100 -0.083 0.000 0.793 101 P CB 0.594 32.182 31.700 -0.186 0.000 1.074 102 L N 1.763 122.948 121.223 -0.063 0.000 2.525 102 L HA 0.058 4.391 4.340 -0.011 0.000 0.278 102 L C -1.857 174.955 176.870 -0.096 0.000 1.218 102 L CA -1.316 53.489 54.840 -0.058 0.000 0.878 102 L CB -0.591 41.428 42.059 -0.067 0.000 1.127 102 L HN 0.244 nan 8.230 nan 0.000 0.492 103 P HA -0.052 nan 4.420 nan 0.000 0.268 103 P C -0.008 177.153 177.300 -0.230 0.000 1.205 103 P CA 0.144 63.111 63.100 -0.221 0.000 0.771 103 P CB 0.255 31.833 31.700 -0.204 0.000 0.858 104 H N 0.908 119.666 119.070 -0.520 0.000 2.770 104 H HA -0.154 4.396 4.556 -0.011 0.000 0.309 104 H C -0.989 174.147 175.328 -0.320 0.000 1.206 104 H CA 0.666 56.417 56.048 -0.496 0.000 1.147 104 H CB -0.879 28.448 29.762 -0.724 0.000 1.422 104 H HN 0.284 nan 8.280 nan 0.000 0.420 105 M N 0.589 120.022 119.600 -0.279 0.000 2.591 105 M HA 0.207 4.681 4.480 -0.011 0.000 0.306 105 M C -0.047 176.075 176.300 -0.297 0.000 1.190 105 M CA -0.885 54.294 55.300 -0.203 0.000 0.889 105 M CB 1.057 33.615 32.600 -0.070 0.000 1.728 105 M HN 0.014 nan 8.290 nan 0.000 0.458 106 Y N 0.884 121.139 120.300 -0.075 0.000 2.569 106 Y HA 0.190 4.734 4.550 -0.011 0.000 0.332 106 Y C 0.553 176.427 175.900 -0.043 0.000 1.120 106 Y CA 0.076 58.129 58.100 -0.080 0.000 1.416 106 Y CB 0.153 38.588 38.460 -0.042 0.000 1.210 106 Y HN 0.253 nan 8.280 nan 0.000 0.528 107 V N 6.050 126.013 119.914 0.081 0.000 2.408 107 V HA -0.003 4.111 4.120 -0.011 0.000 0.267 107 V C 0.805 177.050 176.094 0.252 0.000 1.047 107 V CA -0.182 62.196 62.300 0.131 0.000 0.937 107 V CB 0.836 32.745 31.823 0.143 0.000 0.999 107 V HN 0.815 nan 8.190 nan 0.000 0.472 108 V N 4.063 124.128 119.914 0.252 0.000 2.323 108 V HA 0.034 4.148 4.120 -0.011 0.000 0.244 108 V C 0.751 177.066 176.094 0.369 0.000 1.041 108 V CA 1.524 63.989 62.300 0.276 0.000 1.025 108 V CB -0.331 31.599 31.823 0.179 0.000 0.656 108 V HN 0.922 nan 8.190 nan 0.000 0.451 109 K N -1.138 119.464 120.400 0.337 0.000 2.600 109 K HA 0.228 4.542 4.320 -0.011 0.000 0.262 109 K C -0.667 176.117 176.600 0.307 0.000 0.935 109 K CA -0.254 56.221 56.287 0.312 0.000 0.866 109 K CB 1.423 33.999 32.500 0.128 0.000 1.354 109 K HN 0.045 nan 8.250 nan 0.000 0.419 110 D N 1.364 121.979 120.400 0.359 0.000 4.078 110 D HA -0.311 4.323 4.640 -0.011 0.000 0.196 110 D C 0.856 177.384 176.300 0.380 0.000 0.717 110 D CA 2.424 56.647 54.000 0.372 0.000 0.950 110 D CB -0.489 40.460 40.800 0.248 0.000 0.423 110 D HN 0.595 nan 8.370 nan 0.000 0.373 111 L N 0.573 121.959 121.223 0.271 0.000 2.653 111 L HA 0.211 4.545 4.340 -0.011 0.000 0.232 111 L C 0.086 177.044 176.870 0.147 0.000 1.169 111 L CA -0.186 54.769 54.840 0.191 0.000 0.951 111 L CB 0.383 42.552 42.059 0.184 0.000 1.181 111 L HN -0.049 nan 8.230 nan 0.000 0.460 112 V N 2.227 122.235 119.914 0.157 0.000 2.328 112 V HA 0.345 4.458 4.120 -0.011 0.000 0.278 112 V C -2.038 174.121 176.094 0.108 0.000 1.021 112 V CA -1.377 60.997 62.300 0.123 0.000 0.838 112 V CB 1.238 33.133 31.823 0.121 0.000 0.999 112 V HN 0.031 nan 8.190 nan 0.000 0.447 113 P HA 0.300 nan 4.420 nan 0.000 0.285 113 P C -1.080 176.259 177.300 0.065 0.000 1.269 113 P CA -0.570 62.560 63.100 0.049 0.000 0.844 113 P CB 1.445 33.139 31.700 -0.009 0.000 1.094 114 D N 1.507 121.963 120.400 0.093 0.000 2.339 114 D HA 0.129 4.763 4.640 -0.011 0.000 0.241 114 D C 0.484 176.815 176.300 0.053 0.000 1.183 114 D CA -0.094 53.966 54.000 0.101 0.000 0.859 114 D CB -0.033 40.851 40.800 0.140 0.000 1.067 114 D HN 0.216 nan 8.370 nan 0.000 0.484 115 L N 2.939 124.152 121.223 -0.017 0.000 2.653 115 L HA 0.031 4.364 4.340 -0.011 0.000 0.231 115 L C 2.092 178.835 176.870 -0.211 0.000 1.153 115 L CA -0.085 54.627 54.840 -0.212 0.000 0.933 115 L CB -0.053 41.678 42.059 -0.547 0.000 1.175 115 L HN 0.340 nan 8.230 nan 0.000 0.473 116 S N -0.792 114.935 115.700 0.045 0.000 2.402 116 S HA -0.193 4.270 4.470 -0.011 0.000 0.229 116 S C 1.715 176.405 174.600 0.149 0.000 1.021 116 S CA 1.469 59.767 58.200 0.164 0.000 0.974 116 S CB -0.340 62.966 63.200 0.178 0.000 0.800 116 S HN 0.498 nan 8.310 nan 0.000 0.484 117 N N 1.215 119.992 118.700 0.129 0.000 2.142 117 N HA -0.059 4.675 4.740 -0.011 0.000 0.186 117 N C 1.363 176.973 175.510 0.166 0.000 1.023 117 N CA 1.278 54.413 53.050 0.141 0.000 0.852 117 N CB -0.652 37.920 38.487 0.142 0.000 0.998 117 N HN 0.443 nan 8.380 nan 0.000 0.424 118 F N 0.169 120.120 119.950 0.001 0.000 2.095 118 F HA -0.201 4.320 4.527 -0.011 0.000 0.298 118 F C 1.462 177.283 175.800 0.035 0.000 1.104 118 F CA 1.520 59.505 58.000 -0.025 0.000 1.232 118 F CB -0.541 38.337 39.000 -0.203 0.000 0.987 118 F HN 0.075 nan 8.300 nan 0.000 0.475 119 Y N 0.334 120.755 120.300 0.200 0.000 2.242 119 Y HA -0.016 4.528 4.550 -0.010 0.000 0.291 119 Y C 2.590 178.547 175.900 0.094 0.000 1.137 119 Y CA 0.597 58.772 58.100 0.124 0.000 1.181 119 Y CB -1.656 36.915 38.460 0.184 0.000 0.989 119 Y HN 0.170 nan 8.280 nan 0.000 0.527 120 A N -0.084 122.866 122.820 0.217 0.000 1.930 120 A HA -0.215 4.099 4.320 -0.011 0.000 0.217 120 A C 2.151 179.780 177.584 0.075 0.000 1.175 120 A CA 1.509 53.625 52.037 0.132 0.000 0.627 120 A CB -0.637 18.427 19.000 0.107 0.000 0.815 120 A HN 0.507 nan 8.150 nan 0.000 0.443 121 Q N -1.922 117.910 119.800 0.052 0.000 2.084 121 Q HA -0.213 4.121 4.340 -0.011 0.000 0.202 121 Q C 2.022 178.025 176.000 0.004 0.000 0.978 121 Q CA 1.816 57.624 55.803 0.009 0.000 0.844 121 Q CB -0.373 28.358 28.738 -0.012 0.000 0.898 121 Q HN 0.818 nan 8.270 nan 0.000 0.426 122 Y N 1.791 121.995 120.300 -0.160 0.000 2.181 122 Y HA -0.263 4.280 4.550 -0.011 0.000 0.288 122 Y C 2.233 178.099 175.900 -0.057 0.000 1.146 122 Y CA 1.813 59.830 58.100 -0.139 0.000 1.164 122 Y CB -0.119 38.250 38.460 -0.150 0.000 0.982 122 Y HN -0.083 nan 8.280 nan 0.000 0.515 123 K N -0.081 120.282 120.400 -0.063 0.000 2.147 123 K HA -0.160 4.154 4.320 -0.011 0.000 0.205 123 K C 2.248 178.762 176.600 -0.144 0.000 1.049 123 K CA 1.534 57.734 56.287 -0.145 0.000 0.936 123 K CB -0.373 32.119 32.500 -0.014 0.000 0.722 123 K HN 0.448 nan 8.250 nan 0.000 0.446 124 S N 0.932 116.580 115.700 -0.087 0.000 2.447 124 S HA -0.129 4.335 4.470 -0.011 0.000 0.233 124 S C 1.701 176.226 174.600 -0.126 0.000 1.006 124 S CA 0.966 59.120 58.200 -0.077 0.000 0.957 124 S CB -0.653 62.528 63.200 -0.032 0.000 0.773 124 S HN 0.493 nan 8.310 nan 0.000 0.507 125 I N -0.983 119.481 120.570 -0.176 0.000 3.812 125 I HA 0.356 4.519 4.170 -0.011 0.000 0.320 125 I C -0.101 175.793 176.117 -0.370 0.000 1.276 125 I CA -0.350 60.831 61.300 -0.197 0.000 1.164 125 I CB -1.080 36.855 38.000 -0.109 0.000 1.009 125 I HN 0.090 nan 8.210 nan 0.000 0.431 126 E N 1.624 121.524 120.200 -0.500 0.000 2.393 126 E HA -0.147 4.197 4.350 -0.011 0.000 0.169 126 E C -2.046 173.764 176.600 -1.316 0.000 1.591 126 E CA 0.246 56.047 56.400 -0.998 0.000 0.661 126 E CB -0.985 28.115 29.700 -0.999 0.000 1.097 126 E HN 0.464 nan 8.360 nan 0.000 0.356 127 P HA 0.049 nan 4.420 nan 0.000 0.225 127 P C -1.147 175.552 177.300 -1.002 0.000 1.813 127 P CA 0.393 62.938 63.100 -0.925 0.000 1.013 127 P CB -0.665 30.700 31.700 -0.559 0.000 1.961 128 Y N -1.131 118.254 120.300 -1.526 0.000 2.624 128 Y HA 0.493 5.037 4.550 -0.010 0.000 0.334 128 Y C -0.928 174.185 175.900 -1.313 0.000 1.155 128 Y CA -2.206 55.143 58.100 -1.252 0.000 1.046 128 Y CB 0.302 38.423 38.460 -0.564 0.000 1.316 128 Y HN -0.172 nan 8.280 nan 0.000 0.457 129 L N 2.847 123.755 121.223 -0.524 0.000 2.462 129 L HA 0.374 4.708 4.340 -0.011 0.000 0.272 129 L C -0.785 176.078 176.870 -0.012 0.000 1.166 129 L CA 0.055 54.849 54.840 -0.077 0.000 0.880 129 L CB 0.202 42.404 42.059 0.239 0.000 1.142 129 L HN 0.698 nan 8.230 nan 0.000 0.473 130 K N 5.663 126.049 120.400 -0.023 0.000 2.376 130 K HA 0.500 4.814 4.320 -0.011 0.000 0.257 130 K C -0.940 175.741 176.600 0.134 0.000 0.939 130 K CA -0.775 55.474 56.287 -0.064 0.000 0.809 130 K CB 1.907 34.147 32.500 -0.433 0.000 1.121 130 K HN 0.489 nan 8.250 nan 0.000 0.425 131 K N 1.641 122.130 120.400 0.147 0.000 2.267 131 K HA 0.317 4.631 4.320 -0.011 0.000 0.246 131 K C 0.515 177.264 176.600 0.249 0.000 0.954 131 K CA -0.944 55.438 56.287 0.159 0.000 0.824 131 K CB 1.534 34.047 32.500 0.022 0.000 1.167 131 K HN 0.212 nan 8.250 nan 0.000 0.431 132 K N 0.687 121.180 120.400 0.156 0.000 2.097 132 K HA -0.100 4.213 4.320 -0.011 0.000 0.206 132 K C 0.162 176.815 176.600 0.089 0.000 1.049 132 K CA 1.420 57.772 56.287 0.108 0.000 0.933 132 K CB 0.047 32.536 32.500 -0.017 0.000 0.717 132 K HN 0.555 nan 8.250 nan 0.000 0.442 133 D N 0.569 121.004 120.400 0.059 0.000 2.469 133 D HA 0.104 4.737 4.640 -0.011 0.000 0.251 133 D C -0.303 176.035 176.300 0.062 0.000 1.173 133 D CA -0.016 54.015 54.000 0.052 0.000 0.882 133 D CB 0.952 41.772 40.800 0.033 0.000 1.129 133 D HN -0.022 nan 8.370 nan 0.000 0.549 134 E N 0.956 121.197 120.200 0.069 0.000 2.474 134 E HA -0.026 4.318 4.350 -0.011 0.000 0.195 134 E C 1.612 178.255 176.600 0.072 0.000 1.039 134 E CA 0.053 56.503 56.400 0.083 0.000 0.881 134 E CB 0.459 30.196 29.700 0.062 0.000 0.970 134 E HN 0.415 nan 8.360 nan 0.000 0.486 135 S N 1.054 116.787 115.700 0.056 0.000 2.474 135 S HA -0.061 4.403 4.470 -0.011 0.000 0.235 135 S C 1.631 176.261 174.600 0.050 0.000 0.997 135 S CA 0.608 58.833 58.200 0.042 0.000 0.949 135 S CB 0.014 63.232 63.200 0.031 0.000 0.766 135 S HN 0.026 nan 8.310 nan 0.000 0.517 136 K N 2.148 122.594 120.400 0.077 0.000 2.417 136 K HA 0.106 4.419 4.320 -0.011 0.000 0.196 136 K C 0.685 177.338 176.600 0.089 0.000 1.023 136 K CA -0.056 56.281 56.287 0.083 0.000 1.122 136 K CB -0.263 32.303 32.500 0.110 0.000 0.850 136 K HN 0.869 nan 8.250 nan 0.000 0.521 137 Q N 0.119 119.974 119.800 0.092 0.000 2.304 137 Q HA 0.100 4.434 4.340 -0.011 0.000 0.301 137 Q C 0.621 176.605 176.000 -0.026 0.000 1.063 137 Q CA 1.117 56.949 55.803 0.047 0.000 0.947 137 Q CB 0.188 28.957 28.738 0.052 0.000 1.201 137 Q HN 0.283 nan 8.270 nan 0.000 0.389 138 G N 2.699 111.439 108.800 -0.099 0.000 2.199 138 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.254 138 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.254 138 G C 0.681 175.535 174.900 -0.076 0.000 0.982 138 G CA 0.483 45.530 45.100 -0.089 0.000 0.632 138 G HN 0.650 nan 8.290 nan 0.000 0.529 139 K N -0.109 120.252 120.400 -0.065 0.000 2.099 139 K HA 0.244 4.557 4.320 -0.011 0.000 0.203 139 K C 0.836 177.408 176.600 -0.047 0.000 1.047 139 K CA 0.928 57.193 56.287 -0.037 0.000 0.963 139 K CB 0.283 32.780 32.500 -0.004 0.000 0.759 139 K HN 0.508 nan 8.250 nan 0.000 0.451 140 E N 0.459 120.618 120.200 -0.070 0.000 2.413 140 E HA 0.156 4.499 4.350 -0.011 0.000 0.277 140 E C -1.343 175.177 176.600 -0.133 0.000 0.958 140 E CA -0.560 55.802 56.400 -0.063 0.000 0.779 140 E CB 2.158 31.857 29.700 -0.002 0.000 1.278 140 E HN 0.059 nan 8.360 nan 0.000 0.456 141 Q N 0.996 120.739 119.800 -0.096 0.000 2.361 141 Q HA 0.070 4.404 4.340 -0.011 0.000 0.276 141 Q C -0.837 175.160 176.000 -0.004 0.000 1.022 141 Q CA 0.336 56.073 55.803 -0.110 0.000 0.898 141 Q CB 0.199 28.914 28.738 -0.038 0.000 1.246 141 Q HN 0.311 nan 8.270 nan 0.000 0.410 142 Y N 1.267 121.572 120.300 0.009 0.000 2.309 142 Y HA 0.189 4.733 4.550 -0.010 0.000 0.327 142 Y C 0.329 176.232 175.900 0.004 0.000 1.172 142 Y CA -0.753 57.354 58.100 0.011 0.000 1.280 142 Y CB 0.336 38.808 38.460 0.021 0.000 1.234 142 Y HN 0.429 nan 8.280 nan 0.000 0.512 143 L N 3.213 124.539 121.223 0.171 0.000 2.350 143 L HA 0.462 4.795 4.340 -0.011 0.000 0.275 143 L C -0.128 176.779 176.870 0.062 0.000 1.099 143 L CA -0.493 54.398 54.840 0.085 0.000 0.808 143 L CB 1.077 43.169 42.059 0.054 0.000 1.149 143 L HN 0.570 nan 8.230 nan 0.000 0.442 144 Q N 1.833 121.655 119.800 0.036 0.000 2.263 144 Q HA 0.299 4.632 4.340 -0.011 0.000 0.262 144 Q C -0.879 175.121 176.000 0.001 0.000 0.984 144 Q CA -0.554 55.258 55.803 0.015 0.000 0.813 144 Q CB 2.145 30.889 28.738 0.010 0.000 1.299 144 Q HN 0.787 nan 8.270 nan 0.000 0.428 145 S N 2.875 118.572 115.700 -0.004 0.000 2.593 145 S HA 0.222 4.685 4.470 -0.011 0.000 0.269 145 S C 1.320 175.912 174.600 -0.014 0.000 1.334 145 S CA -0.516 57.679 58.200 -0.007 0.000 1.015 145 S CB 0.538 63.735 63.200 -0.006 0.000 0.912 145 S HN 0.754 nan 8.310 nan 0.000 0.541 146 I N 0.941 121.503 120.570 -0.012 0.000 2.194 146 I HA -0.226 3.937 4.170 -0.011 0.000 0.246 146 I C 2.854 178.961 176.117 -0.016 0.000 1.093 146 I CA 2.111 63.401 61.300 -0.015 0.000 1.355 146 I CB -0.417 37.577 38.000 -0.010 0.000 1.046 146 I HN 0.936 nan 8.210 nan 0.000 0.413 147 E N 0.940 121.133 120.200 -0.011 0.000 2.077 147 E HA -0.274 4.070 4.350 -0.011 0.000 0.193 147 E C 1.627 178.217 176.600 -0.017 0.000 0.989 147 E CA 1.660 58.054 56.400 -0.010 0.000 0.800 147 E CB 0.041 29.738 29.700 -0.006 0.000 0.746 147 E HN 0.407 nan 8.360 nan 0.000 0.452 148 D N -0.052 120.335 120.400 -0.021 0.000 2.144 148 D HA -0.141 4.493 4.640 -0.011 0.000 0.200 148 D C 2.070 178.342 176.300 -0.046 0.000 0.978 148 D CA 0.781 54.762 54.000 -0.032 0.000 0.833 148 D CB -0.211 40.571 40.800 -0.030 0.000 0.961 148 D HN 0.062 nan 8.370 nan 0.000 0.470 149 R N 1.270 121.742 120.500 -0.046 0.000 2.120 149 R HA -0.091 4.242 4.340 -0.011 0.000 0.234 149 R C 1.937 178.202 176.300 -0.058 0.000 1.123 149 R CA 1.384 57.442 56.100 -0.069 0.000 0.975 149 R CB -0.630 29.628 30.300 -0.069 0.000 0.866 149 R HN 0.163 nan 8.270 nan 0.000 0.446 150 Q N 0.151 119.932 119.800 -0.032 0.000 2.291 150 Q HA -0.105 4.229 4.340 -0.011 0.000 0.205 150 Q C 1.292 177.290 176.000 -0.003 0.000 0.970 150 Q CA 1.405 57.202 55.803 -0.010 0.000 0.876 150 Q CB 0.104 28.841 28.738 -0.002 0.000 0.935 150 Q HN 0.359 nan 8.270 nan 0.000 0.455 151 K N -0.099 120.287 120.400 -0.023 0.000 2.283 151 K HA -0.093 4.221 4.320 -0.011 0.000 0.202 151 K C 1.667 178.246 176.600 -0.036 0.000 1.048 151 K CA 0.721 56.991 56.287 -0.028 0.000 0.948 151 K CB 0.089 32.554 32.500 -0.058 0.000 0.742 151 K HN 0.308 nan 8.250 nan 0.000 0.458 152 L N 0.841 122.040 121.223 -0.039 0.000 2.492 152 L HA 0.001 4.334 4.340 -0.011 0.000 0.223 152 L C 0.136 177.099 176.870 0.155 0.000 1.132 152 L CA 0.052 54.888 54.840 -0.008 0.000 0.850 152 L CB -0.245 41.766 42.059 -0.081 0.000 0.966 152 L HN 0.048 nan 8.230 nan 0.000 0.454 153 D N 0.867 121.351 120.400 0.141 0.000 2.455 153 D HA 0.228 4.862 4.640 -0.011 0.000 0.241 153 D C 1.243 177.592 176.300 0.082 0.000 1.138 153 D CA 1.345 55.456 54.000 0.184 0.000 0.877 153 D CB 1.233 42.105 40.800 0.120 0.000 1.187 153 D HN 0.249 nan 8.370 nan 0.000 0.451 154 G N 1.371 110.175 108.800 0.007 0.000 2.199 154 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.254 154 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.254 154 G C 0.874 175.752 174.900 -0.037 0.000 0.982 154 G CA 0.467 45.549 45.100 -0.031 0.000 0.632 154 G HN 0.485 nan 8.290 nan 0.000 0.529 155 L N -1.383 119.829 121.223 -0.018 0.000 2.586 155 L HA 0.231 4.564 4.340 -0.011 0.000 0.204 155 L C 2.359 179.197 176.870 -0.054 0.000 1.053 155 L CA 0.765 55.599 54.840 -0.009 0.000 0.856 155 L CB -0.617 41.453 42.059 0.017 0.000 1.192 155 L HN 0.323 nan 8.230 nan 0.000 0.484 156 Y N 0.882 121.132 120.300 -0.084 0.000 2.509 156 Y HA -0.007 4.537 4.550 -0.011 0.000 0.293 156 Y C 1.706 177.585 175.900 -0.035 0.000 1.133 156 Y CA 0.609 58.660 58.100 -0.082 0.000 1.283 156 Y CB -0.716 37.680 38.460 -0.107 0.000 1.001 156 Y HN 0.117 nan 8.280 nan 0.000 0.555 157 E N 0.398 120.119 120.200 -0.798 0.000 2.478 157 E HA -0.015 4.329 4.350 -0.011 0.000 0.198 157 E C 0.694 177.146 176.600 -0.247 0.000 1.046 157 E CA 0.358 56.401 56.400 -0.596 0.000 0.870 157 E CB -0.320 29.056 29.700 -0.540 0.000 0.818 157 E HN 0.456 nan 8.360 nan 0.000 0.527 158 C N 1.536 120.740 119.300 -0.160 0.000 2.596 158 C HA 0.011 4.465 4.460 -0.011 0.000 0.414 158 C C 1.660 176.619 174.990 -0.052 0.000 1.396 158 C CA -0.335 58.634 59.018 -0.082 0.000 1.698 158 C CB -0.748 26.963 27.740 -0.048 0.000 2.572 158 C HN 0.600 nan 8.230 nan 0.000 0.604 159 I N 4.335 124.883 120.570 -0.036 0.000 3.904 159 I HA 0.264 4.428 4.170 -0.011 0.000 0.333 159 I C 0.721 176.847 176.117 0.015 0.000 1.361 159 I CA -0.096 61.196 61.300 -0.012 0.000 1.116 159 I CB -0.447 37.545 38.000 -0.012 0.000 1.028 159 I HN 0.775 nan 8.210 nan 0.000 0.398 160 L N 1.449 122.686 121.223 0.024 0.000 3.678 160 L HA -0.275 4.058 4.340 -0.011 0.000 0.425 160 L C 1.727 178.672 176.870 0.124 0.000 1.240 160 L CA 0.374 55.291 54.840 0.128 0.000 0.876 160 L CB -1.970 40.144 42.059 0.091 0.000 1.766 160 L HN 0.830 nan 8.230 nan 0.000 0.917 161 C N -2.219 117.080 119.300 -0.001 0.000 2.514 161 C HA 0.559 5.013 4.460 -0.011 0.000 0.271 161 C C 2.106 176.924 174.990 -0.286 0.000 1.399 161 C CA 0.353 59.316 59.018 -0.091 0.000 1.765 161 C CB 0.010 27.712 27.740 -0.063 0.000 1.893 161 C HN 1.494 nan 8.230 nan 0.000 0.531 162 A N -1.139 121.440 122.820 -0.401 0.000 3.021 162 A HA -0.275 4.039 4.320 -0.011 0.000 0.257 162 A C 1.408 178.787 177.584 -0.342 0.000 1.277 162 A CA 1.046 52.668 52.037 -0.692 0.000 1.012 162 A CB -2.652 15.512 19.000 -1.394 0.000 1.147 162 A HN 0.812 nan 8.150 nan 0.000 0.861 163 C N -0.722 118.460 119.300 -0.196 0.000 2.425 163 C HA -0.202 4.251 4.460 -0.011 0.000 0.277 163 C C 2.970 177.897 174.990 -0.105 0.000 1.280 163 C CA 1.643 60.589 59.018 -0.120 0.000 1.744 163 C CB -1.720 25.974 27.740 -0.077 0.000 1.989 163 C HN 1.239 nan 8.230 nan 0.000 0.491 164 C N -0.535 118.697 119.300 -0.112 0.000 2.476 164 C HA -0.007 4.447 4.460 -0.011 0.000 0.278 164 C C 2.826 177.719 174.990 -0.162 0.000 1.274 164 C CA 1.167 60.119 59.018 -0.111 0.000 1.713 164 C CB -1.490 26.195 27.740 -0.091 0.000 2.039 164 C HN 0.524 nan 8.230 nan 0.000 0.484 165 S N 1.807 117.371 115.700 -0.227 0.000 2.382 165 S HA -0.136 4.328 4.470 -0.011 0.000 0.228 165 S C 1.974 176.398 174.600 -0.293 0.000 1.027 165 S CA 2.121 60.058 58.200 -0.439 0.000 0.991 165 S CB -0.830 61.939 63.200 -0.718 0.000 0.823 165 S HN 0.922 nan 8.310 nan 0.000 0.469 166 T N 0.230 114.710 114.554 -0.123 0.000 3.160 166 T HA 0.082 4.426 4.350 -0.011 0.000 0.257 166 T C 1.386 176.248 174.700 0.269 0.000 1.147 166 T CA 0.840 63.035 62.100 0.158 0.000 1.064 166 T CB -0.270 68.650 68.868 0.088 0.000 0.949 166 T HN 0.391 nan 8.240 nan 0.000 0.526 167 S N -0.819 114.893 115.700 0.020 0.000 2.540 167 S HA 0.225 4.688 4.470 -0.011 0.000 0.218 167 S C 0.750 175.092 174.600 -0.430 0.000 0.977 167 S CA -0.573 57.606 58.200 -0.035 0.000 0.918 167 S CB -0.652 62.515 63.200 -0.055 0.000 0.806 167 S HN 0.568 nan 8.310 nan 0.000 0.496 168 C N 3.788 122.782 119.300 -0.511 0.000 2.303 168 C HA 0.587 5.041 4.460 -0.011 0.000 0.341 168 C C -1.397 172.922 174.990 -1.119 0.000 1.244 168 C CA -1.863 56.795 59.018 -0.600 0.000 1.765 168 C CB 0.610 28.218 27.740 -0.220 0.000 2.379 168 C HN 0.305 nan 8.230 nan 0.000 0.530 169 P HA -0.092 nan 4.420 nan 0.000 0.218 169 P C 1.728 178.482 177.300 -0.909 0.000 1.148 169 P CA 1.431 63.722 63.100 -1.349 0.000 0.822 169 P CB 0.152 31.469 31.700 -0.638 0.000 0.784 170 S N -1.818 113.636 115.700 -0.410 0.000 2.382 170 S HA -0.192 4.272 4.470 -0.011 0.000 0.228 170 S C 1.777 176.368 174.600 -0.015 0.000 1.027 170 S CA 0.952 59.043 58.200 -0.182 0.000 0.991 170 S CB -1.100 61.888 63.200 -0.352 0.000 0.823 170 S HN 0.188 nan 8.310 nan 0.000 0.469 171 Y N 0.746 121.005 120.300 -0.067 0.000 2.314 171 Y HA -0.115 4.429 4.550 -0.010 0.000 0.293 171 Y C 1.783 177.638 175.900 -0.075 0.000 1.129 171 Y CA 1.059 59.205 58.100 0.076 0.000 1.201 171 Y CB -0.215 38.258 38.460 0.021 0.000 0.999 171 Y HN 0.258 nan 8.280 nan 0.000 0.541 172 W N -0.680 120.314 121.300 -0.510 0.000 2.355 172 W HA -0.203 4.450 4.660 -0.012 0.000 0.309 172 W C 2.016 177.965 176.519 -0.951 0.000 1.206 172 W CA 1.011 57.708 57.345 -1.080 0.000 1.284 172 W CB -1.660 26.886 29.460 -1.523 0.000 1.145 172 W HN 0.237 nan 8.180 nan 0.000 0.502 173 W N -0.825 120.454 121.300 -0.035 0.000 2.576 173 W HA -0.010 4.647 4.660 -0.006 0.000 0.270 173 W C 1.148 177.671 176.519 0.007 0.000 1.255 173 W CA 0.355 57.694 57.345 -0.010 0.000 1.314 173 W CB -0.458 29.039 29.460 0.062 0.000 1.101 173 W HN -0.247 nan 8.180 nan 0.000 0.595 174 N N -0.185 118.616 118.700 0.168 0.000 2.536 174 N HA 0.083 4.817 4.740 -0.011 0.000 0.286 174 N C 1.208 176.736 175.510 0.029 0.000 1.577 174 N CA 0.241 53.382 53.050 0.153 0.000 0.883 174 N CB 0.764 39.435 38.487 0.306 0.000 1.390 174 N HN 0.091 nan 8.380 nan 0.000 0.491 175 G N 1.085 109.746 108.800 -0.231 0.000 2.535 175 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.218 175 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.218 175 G C 1.270 176.013 174.900 -0.261 0.000 1.122 175 G CA 0.713 45.438 45.100 -0.626 0.000 0.769 175 G HN 0.363 nan 8.290 nan 0.000 0.549 176 D N 0.549 120.885 120.400 -0.106 0.000 2.224 176 D HA -0.046 4.587 4.640 -0.011 0.000 0.205 176 D C 1.820 178.091 176.300 -0.048 0.000 0.965 176 D CA 0.916 54.883 54.000 -0.054 0.000 0.852 176 D CB -0.145 40.631 40.800 -0.040 0.000 0.947 176 D HN 0.364 nan 8.370 nan 0.000 0.494 177 K N -1.658 118.718 120.400 -0.040 0.000 2.511 177 K HA 0.028 4.341 4.320 -0.011 0.000 0.209 177 K C -0.168 176.561 176.600 0.215 0.000 1.301 177 K CA -0.490 55.791 56.287 -0.009 0.000 0.967 177 K CB 0.896 33.202 32.500 -0.323 0.000 1.109 177 K HN 0.036 nan 8.250 nan 0.000 0.561 178 Y N 2.307 122.685 120.300 0.130 0.000 2.336 178 Y HA 0.126 4.671 4.550 -0.008 0.000 0.335 178 Y C 0.972 177.000 175.900 0.213 0.000 1.046 178 Y CA -0.840 57.374 58.100 0.190 0.000 1.198 178 Y CB 0.514 39.088 38.460 0.190 0.000 1.182 178 Y HN -0.086 nan 8.280 nan 0.000 0.502 179 L N 5.259 126.394 121.223 -0.146 0.000 2.291 179 L HA 0.127 4.461 4.340 -0.011 0.000 0.214 179 L C 1.240 177.874 176.870 -0.393 0.000 1.120 179 L CA 0.876 55.605 54.840 -0.184 0.000 0.799 179 L CB -0.922 41.065 42.059 -0.120 0.000 0.925 179 L HN 1.023 nan 8.230 nan 0.000 0.446 180 G N -0.651 107.485 108.800 -1.106 0.000 2.690 180 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.686 180 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.686 180 G C -2.183 172.409 174.900 -0.513 0.000 1.277 180 G CA -0.389 44.167 45.100 -0.907 0.000 0.799 180 G HN -0.050 nan 8.290 nan 0.000 0.613 181 P HA -0.111 nan 4.420 nan 0.000 0.215 181 P C 2.065 179.292 177.300 -0.123 0.000 1.153 181 P CA 2.730 65.735 63.100 -0.160 0.000 0.853 181 P CB -0.093 31.541 31.700 -0.111 0.000 0.788 182 A N -0.046 122.706 122.820 -0.114 0.000 1.877 182 A HA -0.116 4.198 4.320 -0.011 0.000 0.216 182 A C 2.520 180.056 177.584 -0.080 0.000 1.186 182 A CA 1.973 53.982 52.037 -0.046 0.000 0.620 182 A CB -1.631 17.440 19.000 0.117 0.000 0.822 182 A HN 0.071 nan 8.150 nan 0.000 0.443 183 V N -0.039 119.783 119.914 -0.153 0.000 2.379 183 V HA -0.201 3.912 4.120 -0.011 0.000 0.245 183 V C 2.546 178.633 176.094 -0.011 0.000 1.044 183 V CA 1.760 64.016 62.300 -0.074 0.000 1.036 183 V CB -0.684 31.051 31.823 -0.146 0.000 0.664 183 V HN 0.546 nan 8.190 nan 0.000 0.453 184 L N -0.964 120.219 121.223 -0.067 0.000 2.083 184 L HA -0.219 4.114 4.340 -0.011 0.000 0.209 184 L C 2.474 179.363 176.870 0.033 0.000 1.083 184 L CA 1.941 56.764 54.840 -0.027 0.000 0.752 184 L CB -0.457 41.563 42.059 -0.066 0.000 0.899 184 L HN 0.348 nan 8.230 nan 0.000 0.433 185 M N -0.988 118.624 119.600 0.020 0.000 2.213 185 M HA -0.212 4.262 4.480 -0.011 0.000 0.263 185 M C 2.267 178.642 176.300 0.125 0.000 1.062 185 M CA 1.490 56.833 55.300 0.072 0.000 1.105 185 M CB 0.043 32.661 32.600 0.029 0.000 1.385 185 M HN 0.187 nan 8.290 nan 0.000 0.417 186 Q N 0.095 119.970 119.800 0.125 0.000 2.123 186 Q HA -0.016 4.318 4.340 -0.011 0.000 0.199 186 Q C 2.187 178.331 176.000 0.241 0.000 0.966 186 Q CA 1.659 57.579 55.803 0.196 0.000 0.845 186 Q CB -0.667 28.293 28.738 0.371 0.000 0.907 186 Q HN 0.682 nan 8.270 nan 0.000 0.439 187 A N 0.128 123.067 122.820 0.198 0.000 1.908 187 A HA -0.237 4.077 4.320 -0.011 0.000 0.218 187 A C 2.002 179.699 177.584 0.189 0.000 1.181 187 A CA 1.567 53.712 52.037 0.179 0.000 0.627 187 A CB -0.925 18.131 19.000 0.095 0.000 0.818 187 A HN 0.403 nan 8.150 nan 0.000 0.445 188 Y N 0.529 120.843 120.300 0.024 0.000 2.181 188 Y HA -0.201 4.343 4.550 -0.010 0.000 0.288 188 Y C 2.527 178.406 175.900 -0.035 0.000 1.146 188 Y CA 1.998 60.094 58.100 -0.006 0.000 1.164 188 Y CB -0.305 38.142 38.460 -0.021 0.000 0.982 188 Y HN 0.312 nan 8.280 nan 0.000 0.515 189 R N -0.466 119.957 120.500 -0.129 0.000 2.127 189 R HA -0.223 4.111 4.340 -0.011 0.000 0.238 189 R C 1.783 177.780 176.300 -0.505 0.000 1.134 189 R CA 2.125 58.016 56.100 -0.349 0.000 0.975 189 R CB -1.047 29.063 30.300 -0.316 0.000 0.865 189 R HN 0.527 nan 8.270 nan 0.000 0.447 190 W N 0.197 121.449 121.300 -0.079 0.000 2.523 190 W HA 0.111 4.764 4.660 -0.011 0.000 0.278 190 W C 2.392 178.846 176.519 -0.107 0.000 1.236 190 W CA 0.250 57.545 57.345 -0.084 0.000 1.306 190 W CB -0.194 29.211 29.460 -0.093 0.000 1.101 190 W HN -0.024 nan 8.180 nan 0.000 0.577 191 M N 0.128 119.747 119.600 0.032 0.000 2.149 191 M HA -0.171 4.303 4.480 -0.011 0.000 0.261 191 M C 1.656 177.875 176.300 -0.134 0.000 1.064 191 M CA 1.664 56.944 55.300 -0.034 0.000 1.102 191 M CB -0.596 31.989 32.600 -0.024 0.000 1.369 191 M HN 0.029 nan 8.290 nan 0.000 0.408 192 I N -2.835 117.549 120.570 -0.310 0.000 3.883 192 I HA 0.178 4.342 4.170 -0.011 0.000 0.326 192 I C 0.327 176.326 176.117 -0.196 0.000 1.283 192 I CA -0.347 60.778 61.300 -0.292 0.000 1.161 192 I CB -0.782 36.929 38.000 -0.482 0.000 1.012 192 I HN -0.080 nan 8.210 nan 0.000 0.421 193 D N 1.726 122.027 120.400 -0.164 0.000 2.371 193 D HA 0.024 4.658 4.640 -0.011 0.000 0.256 193 D C 1.422 177.697 176.300 -0.042 0.000 1.193 193 D CA 0.731 54.660 54.000 -0.118 0.000 0.881 193 D CB 1.409 42.141 40.800 -0.115 0.000 1.143 193 D HN 0.368 nan 8.370 nan 0.000 0.473 194 S N 4.016 119.690 115.700 -0.045 0.000 2.469 194 S HA -0.140 4.324 4.470 -0.011 0.000 0.238 194 S C 1.495 176.084 174.600 -0.017 0.000 0.998 194 S CA 0.595 58.779 58.200 -0.028 0.000 0.957 194 S CB 0.004 63.187 63.200 -0.030 0.000 0.764 194 S HN 0.532 nan 8.310 nan 0.000 0.514 195 R N 1.088 121.590 120.500 0.005 0.000 2.276 195 R HA 0.252 4.586 4.340 -0.011 0.000 0.196 195 R C 0.347 176.654 176.300 0.013 0.000 0.961 195 R CA 0.410 56.502 56.100 -0.013 0.000 1.024 195 R CB -0.038 30.295 30.300 0.055 0.000 0.940 195 R HN 0.516 nan 8.270 nan 0.000 0.480 196 D N 0.582 121.030 120.400 0.081 0.000 2.210 196 D HA 0.010 4.644 4.640 -0.011 0.000 0.249 196 D C -0.434 175.927 176.300 0.102 0.000 1.078 196 D CA -0.118 53.966 54.000 0.139 0.000 0.875 196 D CB 1.241 42.181 40.800 0.233 0.000 1.175 196 D HN -0.027 nan 8.370 nan 0.000 0.440 197 D N 2.898 123.391 120.400 0.155 0.000 2.402 197 D HA -0.003 4.630 4.640 -0.011 0.000 0.216 197 D C -0.045 176.242 176.300 -0.022 0.000 1.128 197 D CA 0.085 54.117 54.000 0.053 0.000 0.833 197 D CB 0.243 41.042 40.800 -0.003 0.000 0.971 197 D HN 0.455 nan 8.370 nan 0.000 0.503 198 Y N 0.471 120.760 120.300 -0.019 0.000 2.751 198 Y HA 0.120 4.664 4.550 -0.011 0.000 0.289 198 Y C 1.866 177.742 175.900 -0.040 0.000 1.110 198 Y CA -0.181 57.901 58.100 -0.031 0.000 1.251 198 Y CB 0.247 38.679 38.460 -0.047 0.000 1.178 198 Y HN -0.174 nan 8.280 nan 0.000 0.540 199 T N -1.294 113.286 114.554 0.042 0.000 2.665 199 T HA -0.279 4.065 4.350 -0.011 0.000 0.268 199 T C 2.039 176.695 174.700 -0.074 0.000 1.035 199 T CA 1.923 64.019 62.100 -0.006 0.000 1.151 199 T CB -0.119 68.736 68.868 -0.021 0.000 0.862 199 T HN 0.410 nan 8.240 nan 0.000 0.438 200 E N 1.099 121.250 120.200 -0.081 0.000 2.085 200 E HA -0.190 4.154 4.350 -0.011 0.000 0.194 200 E C 2.133 178.677 176.600 -0.093 0.000 0.994 200 E CA 1.556 57.886 56.400 -0.118 0.000 0.801 200 E CB -0.414 29.285 29.700 -0.002 0.000 0.743 200 E HN 0.743 nan 8.360 nan 0.000 0.453 201 E N -0.230 119.966 120.200 -0.007 0.000 2.150 201 E HA 0.004 4.348 4.350 -0.011 0.000 0.193 201 E C 2.346 178.953 176.600 0.012 0.000 0.985 201 E CA 1.079 57.508 56.400 0.048 0.000 0.814 201 E CB -0.217 29.585 29.700 0.170 0.000 0.752 201 E HN 0.332 nan 8.360 nan 0.000 0.466 202 R N 0.036 120.533 120.500 -0.005 0.000 2.075 202 R HA -0.034 4.300 4.340 -0.011 0.000 0.232 202 R C 2.260 178.521 176.300 -0.064 0.000 1.126 202 R CA 0.975 57.058 56.100 -0.028 0.000 0.963 202 R CB -0.343 29.954 30.300 -0.006 0.000 0.858 202 R HN 0.182 nan 8.270 nan 0.000 0.435 203 L N 0.075 121.204 121.223 -0.156 0.000 2.056 203 L HA -0.106 4.227 4.340 -0.011 0.000 0.207 203 L C 2.666 179.458 176.870 -0.129 0.000 1.078 203 L CA 1.128 55.822 54.840 -0.243 0.000 0.749 203 L CB -0.552 41.113 42.059 -0.657 0.000 0.901 203 L HN 0.224 nan 8.230 nan 0.000 0.433 204 A N -0.395 122.375 122.820 -0.083 0.000 1.978 204 A HA -0.307 4.007 4.320 -0.011 0.000 0.220 204 A C 2.263 179.894 177.584 0.077 0.000 1.170 204 A CA 1.924 54.012 52.037 0.084 0.000 0.636 204 A CB -0.638 18.427 19.000 0.109 0.000 0.810 204 A HN 0.543 nan 8.150 nan 0.000 0.448 205 Q N -0.367 119.454 119.800 0.035 0.000 2.291 205 Q HA -0.071 4.263 4.340 -0.011 0.000 0.206 205 Q C 1.191 177.226 176.000 0.058 0.000 0.976 205 Q CA 1.173 56.999 55.803 0.039 0.000 0.875 205 Q CB -0.215 28.527 28.738 0.007 0.000 0.927 205 Q HN 0.697 nan 8.270 nan 0.000 0.450 206 L N 0.806 122.062 121.223 0.056 0.000 2.653 206 L HA 0.136 4.470 4.340 -0.011 0.000 0.231 206 L C 0.386 177.347 176.870 0.152 0.000 1.153 206 L CA -0.222 54.657 54.840 0.066 0.000 0.933 206 L CB 0.227 42.278 42.059 -0.012 0.000 1.175 206 L HN 0.067 nan 8.230 nan 0.000 0.473 207 Q N 2.496 122.403 119.800 0.178 0.000 3.026 207 Q HA 0.132 4.466 4.340 -0.011 0.000 0.258 207 Q C -0.833 175.284 176.000 0.193 0.000 1.388 207 Q CA 0.264 56.202 55.803 0.224 0.000 1.000 207 Q CB 0.049 28.904 28.738 0.195 0.000 1.634 207 Q HN 0.553 nan 8.270 nan 0.000 0.571 208 D N -2.228 118.312 120.400 0.234 0.000 2.639 208 D HA 0.304 4.937 4.640 -0.011 0.000 0.271 208 D C -2.394 174.049 176.300 0.237 0.000 1.254 208 D CA -1.472 52.654 54.000 0.210 0.000 0.810 208 D CB 0.849 41.779 40.800 0.215 0.000 1.351 208 D HN -0.210 nan 8.370 nan 0.000 0.427 209 P HA 0.156 nan 4.420 nan 0.000 0.233 209 P C 0.099 177.311 177.300 -0.147 0.000 1.167 209 P CA 0.666 63.742 63.100 -0.041 0.000 0.770 209 P CB 0.053 31.595 31.700 -0.262 0.000 0.837 210 F N -1.491 118.560 119.950 0.167 0.000 2.557 210 F HA 0.088 4.609 4.527 -0.010 0.000 0.278 210 F C 2.379 178.308 175.800 0.215 0.000 1.051 210 F CA 0.349 58.446 58.000 0.160 0.000 1.357 210 F CB -0.874 38.210 39.000 0.140 0.000 1.104 210 F HN -0.303 nan 8.300 nan 0.000 0.654 211 S N 0.953 116.873 115.700 0.366 0.000 2.368 211 S HA -0.241 4.222 4.470 -0.011 0.000 0.226 211 S C 1.800 176.552 174.600 0.252 0.000 1.044 211 S CA 2.252 60.607 58.200 0.258 0.000 1.062 211 S CB -0.517 62.772 63.200 0.149 0.000 0.931 211 S HN 0.342 nan 8.310 nan 0.000 0.440 212 L N -1.222 120.065 121.223 0.107 0.000 2.526 212 L HA 0.384 4.718 4.340 -0.011 0.000 0.210 212 L C 1.232 178.026 176.870 -0.127 0.000 1.048 212 L CA 0.813 55.626 54.840 -0.045 0.000 0.852 212 L CB -0.409 41.410 42.059 -0.399 0.000 1.128 212 L HN 0.146 nan 8.230 nan 0.000 0.482 213 Y N 0.198 120.522 120.300 0.040 0.000 2.632 213 Y HA 0.082 4.627 4.550 -0.009 0.000 0.301 213 Y C 1.839 177.586 175.900 -0.255 0.000 1.172 213 Y CA 0.215 58.265 58.100 -0.083 0.000 1.328 213 Y CB -0.437 37.986 38.460 -0.062 0.000 1.016 213 Y HN 0.103 nan 8.280 nan 0.000 0.529 214 R N -0.651 119.654 120.500 -0.324 0.000 2.299 214 R HA 0.011 4.344 4.340 -0.011 0.000 0.197 214 R C 0.475 176.106 176.300 -1.114 0.000 0.971 214 R CA -0.066 55.629 56.100 -0.676 0.000 1.030 214 R CB -0.977 28.886 30.300 -0.728 0.000 0.932 214 R HN 0.251 nan 8.270 nan 0.000 0.477 215 C N 2.700 121.516 119.300 -0.808 0.000 2.627 215 C HA 0.099 4.552 4.460 -0.011 0.000 0.404 215 C C 0.935 175.633 174.990 -0.486 0.000 1.340 215 C CA -0.368 58.328 59.018 -0.535 0.000 1.758 215 C CB -0.511 27.148 27.740 -0.135 0.000 2.501 215 C HN 0.439 nan 8.230 nan 0.000 0.588 216 H N 3.438 122.450 119.070 -0.097 0.000 2.486 216 H HA 0.165 4.716 4.556 -0.008 0.000 0.284 216 H C 1.068 176.371 175.328 -0.041 0.000 1.103 216 H CA 0.632 56.647 56.048 -0.055 0.000 1.089 216 H CB -0.346 29.384 29.762 -0.053 0.000 1.603 216 H HN 0.928 nan 8.280 nan 0.000 0.557 217 T N 0.699 115.264 114.554 0.019 0.000 4.039 217 T HA -0.174 4.170 4.350 -0.011 0.000 0.352 217 T C 1.498 176.200 174.700 0.002 0.000 0.756 217 T CA 0.623 62.726 62.100 0.005 0.000 1.923 217 T CB -2.087 66.790 68.868 0.014 0.000 1.848 217 T HN 0.433 nan 8.240 nan 0.000 0.835 218 I N -0.300 120.262 120.570 -0.012 0.000 2.439 218 I HA -0.074 4.089 4.170 -0.011 0.000 0.251 218 I C 1.731 177.824 176.117 -0.041 0.000 1.139 218 I CA 0.951 62.235 61.300 -0.027 0.000 1.438 218 I CB -0.129 37.834 38.000 -0.062 0.000 1.085 218 I HN 0.444 nan 8.210 nan 0.000 0.427 219 M N -0.467 119.103 119.600 -0.049 0.000 2.939 219 M HA -0.250 4.224 4.480 -0.011 0.000 0.202 219 M C 0.734 177.000 176.300 -0.057 0.000 0.592 219 M CA 0.442 55.714 55.300 -0.048 0.000 0.749 219 M CB -2.465 30.115 32.600 -0.033 0.000 2.692 219 M HN 0.287 nan 8.290 nan 0.000 0.382 220 N N 0.404 119.055 118.700 -0.082 0.000 2.244 220 N HA -0.048 4.685 4.740 -0.011 0.000 0.183 220 N C 1.693 177.155 175.510 -0.079 0.000 1.016 220 N CA 1.889 54.886 53.050 -0.088 0.000 0.866 220 N CB -0.304 38.097 38.487 -0.143 0.000 0.980 220 N HN 0.847 nan 8.380 nan 0.000 0.430 221 C N -1.276 117.971 119.300 -0.087 0.000 2.413 221 C HA -0.034 4.420 4.460 -0.011 0.000 0.276 221 C C 2.513 177.467 174.990 -0.060 0.000 1.236 221 C CA 0.887 59.857 59.018 -0.079 0.000 1.735 221 C CB -1.324 26.367 27.740 -0.081 0.000 2.031 221 C HN 0.279 nan 8.230 nan 0.000 0.474 222 T N 0.572 115.095 114.554 -0.052 0.000 2.821 222 T HA -0.130 4.214 4.350 -0.011 0.000 0.267 222 T C 2.114 176.793 174.700 -0.036 0.000 1.046 222 T CA 1.668 63.743 62.100 -0.042 0.000 1.139 222 T CB -0.480 68.366 68.868 -0.037 0.000 0.871 222 T HN 0.696 nan 8.240 nan 0.000 0.454 223 R N 0.438 120.917 120.500 -0.035 0.000 2.096 223 R HA -0.083 4.250 4.340 -0.011 0.000 0.235 223 R C 2.312 178.598 176.300 -0.025 0.000 1.127 223 R CA 1.653 57.737 56.100 -0.027 0.000 0.968 223 R CB -0.379 29.906 30.300 -0.024 0.000 0.861 223 R HN 0.210 nan 8.270 nan 0.000 0.440 224 T N -0.596 113.939 114.554 -0.031 0.000 3.065 224 T HA 0.050 4.394 4.350 -0.011 0.000 0.252 224 T C 0.336 175.017 174.700 -0.031 0.000 1.099 224 T CA 0.072 62.156 62.100 -0.027 0.000 1.063 224 T CB -0.367 68.485 68.868 -0.028 0.000 0.948 224 T HN 0.389 nan 8.240 nan 0.000 0.506 225 C N 5.120 124.398 119.300 -0.037 0.000 2.601 225 C HA 0.184 4.638 4.460 -0.011 0.000 0.405 225 C C -0.377 174.593 174.990 -0.035 0.000 1.441 225 C CA -1.613 57.381 59.018 -0.040 0.000 1.555 225 C CB 0.486 28.200 27.740 -0.043 0.000 2.450 225 C HN 0.400 nan 8.230 nan 0.000 0.614 226 P HA -0.058 nan 4.420 nan 0.000 0.230 226 P C 0.774 178.054 177.300 -0.032 0.000 1.158 226 P CA 1.268 64.351 63.100 -0.029 0.000 0.769 226 P CB 0.034 31.718 31.700 -0.028 0.000 0.807 227 K N -0.839 119.537 120.400 -0.041 0.000 2.374 227 K HA 0.206 4.520 4.320 -0.011 0.000 0.196 227 K C 1.239 177.810 176.600 -0.048 0.000 1.023 227 K CA 0.442 56.699 56.287 -0.049 0.000 1.103 227 K CB -0.334 32.127 32.500 -0.065 0.000 0.848 227 K HN 0.186 nan 8.250 nan 0.000 0.528 228 G N 2.122 110.898 108.800 -0.039 0.000 2.198 228 G HA2 -0.264 3.690 3.960 -0.011 0.000 0.260 228 G HA3 -0.264 3.690 3.960 -0.011 0.000 0.260 228 G C 0.151 175.028 174.900 -0.038 0.000 1.025 228 G CA 0.312 45.391 45.100 -0.035 0.000 0.769 228 G HN 0.203 nan 8.290 nan 0.000 0.507 229 L N -0.979 120.217 121.223 -0.045 0.000 2.472 229 L HA 0.583 4.917 4.340 -0.011 0.000 0.256 229 L C 0.734 177.583 176.870 -0.036 0.000 1.111 229 L CA -1.093 53.720 54.840 -0.044 0.000 0.800 229 L CB 0.744 42.770 42.059 -0.055 0.000 1.286 229 L HN 0.097 nan 8.230 nan 0.000 0.479 230 N N 0.459 119.141 118.700 -0.031 0.000 2.790 230 N HA 0.211 4.945 4.740 -0.011 0.000 0.256 230 N C -2.062 173.425 175.510 -0.039 0.000 1.409 230 N CA -1.650 51.380 53.050 -0.033 0.000 0.799 230 N CB 1.083 39.554 38.487 -0.027 0.000 1.170 230 N HN 0.223 nan 8.380 nan 0.000 0.507 231 P HA -0.047 nan 4.420 nan 0.000 0.218 231 P C 1.357 178.619 177.300 -0.064 0.000 1.149 231 P CA 0.872 63.943 63.100 -0.049 0.000 0.817 231 P CB 0.246 31.915 31.700 -0.051 0.000 0.785 232 G N 0.861 109.626 108.800 -0.058 0.000 2.418 232 G HA2 -0.272 3.682 3.960 -0.011 0.000 0.217 232 G HA3 -0.272 3.682 3.960 -0.011 0.000 0.217 232 G C 1.747 176.601 174.900 -0.076 0.000 1.158 232 G CA 0.978 46.043 45.100 -0.058 0.000 0.771 232 G HN 0.311 nan 8.290 nan 0.000 0.545 233 K N 0.560 120.915 120.400 -0.075 0.000 2.097 233 K HA 0.070 4.384 4.320 -0.011 0.000 0.206 233 K C 2.751 179.246 176.600 -0.175 0.000 1.049 233 K CA 1.210 57.442 56.287 -0.092 0.000 0.933 233 K CB -0.288 32.176 32.500 -0.060 0.000 0.717 233 K HN 0.211 nan 8.250 nan 0.000 0.442 234 A N 1.218 123.923 122.820 -0.193 0.000 1.930 234 A HA -0.109 4.205 4.320 -0.011 0.000 0.217 234 A C 2.047 179.369 177.584 -0.436 0.000 1.175 234 A CA 1.288 53.089 52.037 -0.393 0.000 0.627 234 A CB -0.491 18.409 19.000 -0.167 0.000 0.815 234 A HN 0.341 nan 8.150 nan 0.000 0.443 235 I N -0.264 120.170 120.570 -0.226 0.000 2.286 235 I HA -0.282 3.881 4.170 -0.011 0.000 0.248 235 I C 2.935 178.946 176.117 -0.177 0.000 1.115 235 I CA 1.005 62.202 61.300 -0.172 0.000 1.392 235 I CB -0.255 37.691 38.000 -0.089 0.000 1.065 235 I HN 0.366 nan 8.210 nan 0.000 0.418 236 A N 0.309 123.035 122.820 -0.157 0.000 1.933 236 A HA -0.185 4.129 4.320 -0.011 0.000 0.218 236 A C 2.211 179.709 177.584 -0.143 0.000 1.175 236 A CA 1.398 53.368 52.037 -0.111 0.000 0.628 236 A CB -0.384 18.568 19.000 -0.080 0.000 0.814 236 A HN 0.347 nan 8.150 nan 0.000 0.444 237 E N 0.002 120.040 120.200 -0.270 0.000 2.110 237 E HA -0.142 4.202 4.350 -0.011 0.000 0.193 237 E C 1.965 178.438 176.600 -0.212 0.000 0.988 237 E CA 1.055 57.283 56.400 -0.286 0.000 0.804 237 E CB -0.379 28.986 29.700 -0.558 0.000 0.745 237 E HN 0.750 nan 8.360 nan 0.000 0.458 238 I N 1.040 121.440 120.570 -0.285 0.000 2.252 238 I HA -0.259 3.904 4.170 -0.011 0.000 0.245 238 I C 2.353 178.451 176.117 -0.031 0.000 1.102 238 I CA 1.115 62.360 61.300 -0.092 0.000 1.385 238 I CB -0.187 37.755 38.000 -0.097 0.000 1.064 238 I HN 0.004 nan 8.210 nan 0.000 0.414 239 K N 0.960 121.330 120.400 -0.050 0.000 2.103 239 K HA -0.200 4.113 4.320 -0.011 0.000 0.207 239 K C 2.093 178.745 176.600 0.086 0.000 1.048 239 K CA 1.420 57.729 56.287 0.038 0.000 0.930 239 K CB -0.096 32.437 32.500 0.054 0.000 0.716 239 K HN 0.288 nan 8.250 nan 0.000 0.444 240 K N 0.333 120.761 120.400 0.047 0.000 2.057 240 K HA -0.060 4.254 4.320 -0.011 0.000 0.206 240 K C 2.131 178.793 176.600 0.104 0.000 1.050 240 K CA 1.408 57.735 56.287 0.067 0.000 0.935 240 K CB -0.068 32.458 32.500 0.042 0.000 0.715 240 K HN 0.119 nan 8.250 nan 0.000 0.439 241 M N 0.140 119.804 119.600 0.107 0.000 2.159 241 M HA -0.125 4.349 4.480 -0.011 0.000 0.263 241 M C 2.197 178.643 176.300 0.243 0.000 1.063 241 M CA 1.272 56.658 55.300 0.144 0.000 1.110 241 M CB -0.167 32.499 32.600 0.111 0.000 1.374 241 M HN 0.119 nan 8.290 nan 0.000 0.411 242 M N -0.092 119.644 119.600 0.226 0.000 2.159 242 M HA -0.126 4.348 4.480 -0.011 0.000 0.263 242 M C 2.399 178.925 176.300 0.377 0.000 1.063 242 M CA 1.681 57.210 55.300 0.382 0.000 1.110 242 M CB -1.231 31.553 32.600 0.307 0.000 1.374 242 M HN 0.350 nan 8.290 nan 0.000 0.411 243 A N -0.113 122.844 122.820 0.228 0.000 2.014 243 A HA -0.070 4.243 4.320 -0.011 0.000 0.218 243 A C 2.126 179.762 177.584 0.088 0.000 1.163 243 A CA 1.929 54.044 52.037 0.131 0.000 0.652 243 A CB -0.703 18.358 19.000 0.100 0.000 0.808 243 A HN 0.602 nan 8.150 nan 0.000 0.449 244 T N -3.725 110.908 114.554 0.132 0.000 2.985 244 T HA 0.238 4.582 4.350 -0.011 0.000 0.254 244 T C 0.586 175.352 174.700 0.110 0.000 1.021 244 T CA 0.047 62.202 62.100 0.092 0.000 0.957 244 T CB -0.601 68.321 68.868 0.089 0.000 1.047 244 T HN 0.499 nan 8.240 nan 0.000 0.511 245 Y N 2.222 122.546 120.300 0.038 0.000 2.379 245 Y HA 0.651 5.194 4.550 -0.011 0.000 0.337 245 Y C 0.081 175.997 175.900 0.026 0.000 1.238 245 Y CA -1.259 56.861 58.100 0.032 0.000 1.405 245 Y CB 0.713 39.197 38.460 0.039 0.000 1.310 245 Y HN -0.110 nan 8.280 nan 0.000 0.569 246 K N 0.000 120.430 120.400 0.050 0.000 2.780 246 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 246 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 246 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543