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 1p35_1_A DATA FIRST_RESID 2 DATA SEQUENCE CVIFPVEIDV SQTIIRDCQV DKQTRELVYI NKIMNTQLTK PVLMMFNISG DATA SEQUENCE PIRSVTRKNN NLRDRIKSKV DEQFDQLERD YSDQMDGFHD SIKYFKDEHY DATA SEQUENCE SVSCQNGSVL KSKFAKILKS HDYTDKKSIE AYEKYCLPKL VDERNDYYVA DATA SEQUENCE VCVLKPGFEN GSNQVLSFEY NPIGNKVIVP FAHEINDTGL YEYDVVAYVD DATA SEQUENCE SVQFDGEQFE EFVQSLILPS SFKNSEKVLY YNEASKNKSM IYKALEFTTE DATA SEQUENCE SSWGKSEKYN WKIFCNGFIY DKKSKVLYVK LHNVTSALNK NVILNTIKA 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.042 174.990 0.086 0.000 1.270 2 C CA 0.000 59.051 59.018 0.056 0.000 1.963 2 C CB 0.000 27.723 27.740 -0.028 0.000 2.134 3 V N 3.854 123.826 119.914 0.096 0.000 2.338 3 V HA 0.339 4.459 4.120 -0.000 0.000 0.255 3 V C -0.173 175.986 176.094 0.108 0.000 1.082 3 V CA 0.800 63.150 62.300 0.083 0.000 0.951 3 V CB -0.150 31.698 31.823 0.043 0.000 1.102 3 V HN 0.348 nan 8.190 nan 0.000 0.489 4 I N 5.139 125.782 120.570 0.122 0.000 2.428 4 I HA 0.512 4.681 4.170 -0.000 0.000 0.296 4 I C -0.493 175.721 176.117 0.160 0.000 0.985 4 I CA -0.354 61.028 61.300 0.136 0.000 1.260 4 I CB 1.523 39.591 38.000 0.113 0.000 1.389 4 I HN 0.495 nan 8.210 nan 0.000 0.484 5 F N 7.792 127.771 119.950 0.049 0.000 2.578 5 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 5 F C -2.640 173.146 175.800 -0.023 0.000 1.094 5 F CA -2.374 55.639 58.000 0.021 0.000 0.923 5 F CB 2.045 41.097 39.000 0.088 0.000 1.230 5 F HN 0.185 nan 8.300 nan 0.000 0.450 6 P HA -0.031 nan 4.420 nan 0.000 0.269 6 P C 0.680 177.646 177.300 -0.557 0.000 1.211 6 P CA 0.156 62.430 63.100 -1.376 0.000 0.781 6 P CB 0.595 31.890 31.700 -0.675 0.000 0.877 7 V N 0.279 119.960 119.914 -0.388 0.000 3.217 7 V HA -0.154 3.966 4.120 -0.000 0.000 0.264 7 V C 1.600 177.601 176.094 -0.155 0.000 1.135 7 V CA 1.455 63.647 62.300 -0.181 0.000 1.142 7 V CB -1.531 30.194 31.823 -0.163 0.000 0.754 7 V HN 0.600 nan 8.190 nan 0.000 0.484 8 E N 1.430 121.540 120.200 -0.151 0.000 2.001 8 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 8 E C 0.735 177.293 176.600 -0.070 0.000 1.002 8 E CA 0.892 57.232 56.400 -0.099 0.000 0.819 8 E CB -0.620 29.035 29.700 -0.075 0.000 0.769 8 E HN 0.401 nan 8.360 nan 0.000 0.454 9 I N 3.240 123.778 120.570 -0.053 0.000 2.857 9 I HA -0.212 3.958 4.170 -0.000 0.000 0.180 9 I C 0.050 176.168 176.117 0.001 0.000 0.909 9 I CA 1.114 62.409 61.300 -0.008 0.000 2.666 9 I CB -0.875 37.127 38.000 0.004 0.000 0.664 9 I HN 0.394 nan 8.210 nan 0.000 0.357 10 D N 6.086 126.497 120.400 0.018 0.000 2.280 10 D HA 0.505 5.145 4.640 -0.000 0.000 0.236 10 D C -0.661 175.662 176.300 0.037 0.000 1.082 10 D CA -0.178 53.831 54.000 0.015 0.000 0.834 10 D CB 2.264 43.068 40.800 0.007 0.000 1.100 10 D HN 0.335 nan 8.370 nan 0.000 0.486 11 V N 2.282 122.220 119.914 0.040 0.000 3.074 11 V HA 0.818 4.938 4.120 -0.000 0.000 0.314 11 V C -0.809 175.316 176.094 0.052 0.000 1.117 11 V CA -0.146 62.189 62.300 0.059 0.000 1.014 11 V CB 2.173 34.053 31.823 0.095 0.000 1.057 11 V HN 0.780 nan 8.190 nan 0.000 0.438 12 S N 2.480 118.213 115.700 0.055 0.000 2.661 12 S HA 0.503 4.973 4.470 -0.000 0.000 0.268 12 S C -0.894 173.735 174.600 0.049 0.000 1.162 12 S CA -0.228 58.005 58.200 0.054 0.000 0.817 12 S CB 1.397 64.622 63.200 0.043 0.000 1.141 12 S HN 1.250 nan 8.310 nan 0.000 0.477 13 Q N 0.073 119.904 119.800 0.052 0.000 2.443 13 Q HA -0.126 4.214 4.340 -0.000 0.000 0.337 13 Q C -0.829 175.160 176.000 -0.018 0.000 1.401 13 Q CA 1.032 56.849 55.803 0.023 0.000 0.943 13 Q CB -2.235 26.513 28.738 0.016 0.000 1.177 13 Q HN 0.706 nan 8.270 nan 0.000 0.394 14 T N 1.267 115.803 114.554 -0.030 0.000 2.817 14 T HA 0.608 4.958 4.350 -0.000 0.000 0.293 14 T C 0.450 175.043 174.700 -0.179 0.000 0.964 14 T CA -0.208 61.809 62.100 -0.137 0.000 1.085 14 T CB 0.738 69.526 68.868 -0.132 0.000 0.921 14 T HN 0.234 nan 8.240 nan 0.000 0.502 15 I N 4.112 124.526 120.570 -0.259 0.000 2.465 15 I HA 0.544 4.713 4.170 -0.000 0.000 0.291 15 I C -0.534 175.398 176.117 -0.308 0.000 1.014 15 I CA -0.836 60.339 61.300 -0.208 0.000 1.093 15 I CB 1.764 39.684 38.000 -0.133 0.000 1.267 15 I HN 0.437 nan 8.210 nan 0.000 0.431 16 I N 5.550 125.983 120.570 -0.229 0.000 2.647 16 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 16 I C -0.535 175.524 176.117 -0.097 0.000 1.078 16 I CA -0.673 60.487 61.300 -0.233 0.000 1.048 16 I CB 2.618 40.449 38.000 -0.282 0.000 1.239 16 I HN 0.526 nan 8.210 nan 0.000 0.421 17 R N 3.556 124.011 120.500 -0.075 0.000 2.604 17 R HA 0.398 4.738 4.340 -0.000 0.000 0.281 17 R C -2.110 174.192 176.300 0.002 0.000 1.020 17 R CA -0.530 55.574 56.100 0.007 0.000 0.899 17 R CB 1.995 32.278 30.300 -0.029 0.000 1.205 17 R HN 0.667 nan 8.270 nan 0.000 0.450 18 D N 4.072 124.507 120.400 0.058 0.000 2.736 18 D HA 0.333 4.973 4.640 -0.000 0.000 0.243 18 D C -1.386 174.968 176.300 0.090 0.000 1.304 18 D CA -0.154 53.885 54.000 0.065 0.000 0.934 18 D CB 1.466 42.302 40.800 0.061 0.000 1.382 18 D HN 0.527 nan 8.370 nan 0.000 0.571 19 C N 2.172 121.517 119.300 0.075 0.000 2.707 19 C HA 0.462 4.922 4.460 -0.000 0.000 0.313 19 C C 0.004 175.002 174.990 0.014 0.000 1.209 19 C CA -0.772 58.284 59.018 0.064 0.000 1.635 19 C CB 1.644 29.429 27.740 0.074 0.000 2.206 19 C HN 0.602 nan 8.230 nan 0.000 0.485 20 Q N 0.738 120.541 119.800 0.005 0.000 2.313 20 Q HA 0.336 4.676 4.340 -0.000 0.000 0.266 20 Q C 0.277 176.263 176.000 -0.024 0.000 0.989 20 Q CA 0.286 56.072 55.803 -0.029 0.000 0.890 20 Q CB 0.987 29.716 28.738 -0.014 0.000 1.200 20 Q HN 0.588 nan 8.270 nan 0.000 0.396 21 V N 2.806 122.693 119.914 -0.045 0.000 2.672 21 V HA 0.136 4.256 4.120 -0.000 0.000 0.242 21 V C -0.114 175.965 176.094 -0.024 0.000 1.059 21 V CA 1.545 63.828 62.300 -0.028 0.000 1.081 21 V CB -0.170 31.634 31.823 -0.032 0.000 0.752 21 V HN 1.002 nan 8.190 nan 0.000 0.472 22 D N -2.781 117.597 120.400 -0.036 0.000 2.768 22 D HA 0.140 4.780 4.640 -0.000 0.000 0.327 22 D C 0.610 176.890 176.300 -0.034 0.000 1.302 22 D CA -0.636 53.348 54.000 -0.027 0.000 0.897 22 D CB 0.790 41.578 40.800 -0.021 0.000 1.420 22 D HN -0.160 nan 8.370 nan 0.000 0.494 23 K N -1.004 119.382 120.400 -0.023 0.000 2.228 23 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 23 K C 0.769 177.349 176.600 -0.034 0.000 1.045 23 K CA 1.965 58.239 56.287 -0.022 0.000 0.931 23 K CB 0.021 32.514 32.500 -0.012 0.000 0.727 23 K HN 0.516 nan 8.250 nan 0.000 0.458 24 Q N -0.461 119.312 119.800 -0.044 0.000 2.084 24 Q HA 0.145 4.485 4.340 -0.000 0.000 0.230 24 Q C -0.914 175.028 176.000 -0.096 0.000 0.806 24 Q CA -0.275 55.493 55.803 -0.058 0.000 1.083 24 Q CB 1.166 29.881 28.738 -0.038 0.000 1.208 24 Q HN -0.055 nan 8.270 nan 0.000 0.462 25 T N 0.746 115.230 114.554 -0.116 0.000 2.909 25 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 25 T C -0.729 173.838 174.700 -0.221 0.000 1.073 25 T CA -0.605 61.395 62.100 -0.166 0.000 0.999 25 T CB 2.301 71.117 68.868 -0.087 0.000 1.098 25 T HN 0.121 nan 8.240 nan 0.000 0.477 26 R N 0.598 120.861 120.500 -0.394 0.000 2.836 26 R HA 0.626 4.966 4.340 -0.000 0.000 0.269 26 R C -1.126 175.059 176.300 -0.191 0.000 1.010 26 R CA -0.989 54.905 56.100 -0.343 0.000 0.930 26 R CB 2.434 32.451 30.300 -0.471 0.000 1.218 26 R HN 0.657 nan 8.270 nan 0.000 0.473 27 E N 1.987 122.194 120.200 0.012 0.000 2.222 27 E HA 0.326 4.676 4.350 -0.000 0.000 0.267 27 E C -1.654 174.991 176.600 0.075 0.000 0.884 27 E CA -0.839 55.614 56.400 0.088 0.000 0.764 27 E CB 1.801 31.514 29.700 0.022 0.000 1.169 27 E HN 0.273 nan 8.360 nan 0.000 0.413 28 L N 5.072 126.223 121.223 -0.120 0.000 2.313 28 L HA 0.463 4.803 4.340 -0.000 0.000 0.283 28 L C -1.644 175.013 176.870 -0.355 0.000 1.013 28 L CA -0.615 54.056 54.840 -0.282 0.000 0.816 28 L CB 1.640 43.374 42.059 -0.541 0.000 1.236 28 L HN 0.360 nan 8.230 nan 0.000 0.419 29 V N 5.840 125.658 119.914 -0.160 0.000 2.448 29 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 29 V C -1.352 174.713 176.094 -0.048 0.000 1.025 29 V CA -0.543 61.703 62.300 -0.091 0.000 0.859 29 V CB 1.475 33.259 31.823 -0.066 0.000 0.988 29 V HN 0.692 nan 8.190 nan 0.000 0.431 30 Y N 5.801 126.030 120.300 -0.118 0.000 2.361 30 Y HA 0.748 5.298 4.550 -0.000 0.000 0.328 30 Y C -0.955 174.920 175.900 -0.042 0.000 1.044 30 Y CA -0.825 57.201 58.100 -0.123 0.000 1.085 30 Y CB 1.602 39.965 38.460 -0.161 0.000 1.194 30 Y HN 0.567 nan 8.280 nan 0.000 0.438 31 I N 6.768 127.225 120.570 -0.188 0.000 2.582 31 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 31 I C -1.152 174.907 176.117 -0.097 0.000 1.066 31 I CA -0.523 60.753 61.300 -0.040 0.000 1.053 31 I CB 2.021 39.981 38.000 -0.066 0.000 1.241 31 I HN 0.740 nan 8.210 nan 0.000 0.421 32 N N 4.157 122.898 118.700 0.069 0.000 2.972 32 N HA 0.482 5.222 4.740 -0.000 0.000 0.262 32 N C -1.469 174.072 175.510 0.052 0.000 1.478 32 N CA -1.124 51.959 53.050 0.055 0.000 0.841 32 N CB 1.634 40.208 38.487 0.145 0.000 1.512 32 N HN 0.437 nan 8.380 nan 0.000 0.548 33 K N 0.606 121.029 120.400 0.037 0.000 2.579 33 K HA 0.494 4.814 4.320 -0.000 0.000 0.250 33 K C -1.217 175.393 176.600 0.017 0.000 0.952 33 K CA -0.495 55.797 56.287 0.008 0.000 0.857 33 K CB 0.740 33.243 32.500 0.004 0.000 1.123 33 K HN 0.612 nan 8.250 nan 0.000 0.433 34 I N 5.222 125.780 120.570 -0.019 0.000 2.365 34 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 34 I C 1.179 177.375 176.117 0.132 0.000 1.004 34 I CA -0.550 60.763 61.300 0.022 0.000 1.311 34 I CB 1.433 39.368 38.000 -0.109 0.000 1.401 34 I HN 0.618 nan 8.210 nan 0.000 0.491 35 M N 3.346 123.013 119.600 0.113 0.000 2.541 35 M HA 0.083 4.563 4.480 -0.000 0.000 0.252 35 M C 0.201 176.561 176.300 0.099 0.000 1.125 35 M CA 0.417 55.774 55.300 0.094 0.000 1.091 35 M CB -1.095 31.533 32.600 0.046 0.000 1.420 35 M HN 0.504 nan 8.290 nan 0.000 0.486 36 N N 0.754 119.545 118.700 0.151 0.000 2.518 36 N HA 0.078 4.818 4.740 -0.000 0.000 0.266 36 N C 1.209 176.709 175.510 -0.017 0.000 1.196 36 N CA 0.370 53.472 53.050 0.088 0.000 0.947 36 N CB 0.763 39.318 38.487 0.113 0.000 1.098 36 N HN 0.187 nan 8.380 nan 0.000 0.450 37 T N -2.557 111.954 114.554 -0.072 0.000 2.999 37 T HA -0.074 4.276 4.350 -0.000 0.000 0.247 37 T C 1.479 176.104 174.700 -0.126 0.000 1.012 37 T CA -0.215 61.791 62.100 -0.156 0.000 1.048 37 T CB -0.017 68.786 68.868 -0.107 0.000 1.020 37 T HN 0.460 nan 8.240 nan 0.000 0.478 38 Q N 2.939 122.703 119.800 -0.060 0.000 1.856 38 Q HA -0.037 4.303 4.340 -0.000 0.000 0.233 38 Q C 0.858 176.840 176.000 -0.031 0.000 0.995 38 Q CA 0.803 56.585 55.803 -0.036 0.000 0.877 38 Q CB -1.599 27.132 28.738 -0.011 0.000 0.937 38 Q HN 0.622 nan 8.270 nan 0.000 0.423 39 L N 2.587 123.815 121.223 0.009 0.000 4.639 39 L HA -0.203 4.137 4.340 -0.000 0.000 0.580 39 L C 1.043 177.933 176.870 0.034 0.000 0.983 39 L CA 0.685 55.555 54.840 0.050 0.000 0.510 39 L CB -0.846 41.281 42.059 0.114 0.000 0.381 39 L HN 0.751 nan 8.230 nan 0.000 1.152 40 T N -1.284 113.292 114.554 0.037 0.000 3.014 40 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 40 T C 0.679 175.388 174.700 0.015 0.000 1.060 40 T CA -0.012 62.097 62.100 0.016 0.000 1.040 40 T CB 0.508 69.376 68.868 0.000 0.000 0.971 40 T HN 0.508 nan 8.240 nan 0.000 0.497 41 K N 1.591 122.011 120.400 0.033 0.000 2.238 41 K HA 0.596 4.916 4.320 -0.000 0.000 0.239 41 K C -3.001 173.705 176.600 0.176 0.000 0.987 41 K CA -2.620 53.669 56.287 0.004 0.000 0.857 41 K CB 1.383 33.690 32.500 -0.322 0.000 1.154 41 K HN -0.030 nan 8.250 nan 0.000 0.439 42 P HA 0.063 nan 4.420 nan 0.000 0.272 42 P C -0.926 176.556 177.300 0.303 0.000 1.240 42 P CA -0.535 62.701 63.100 0.227 0.000 0.791 42 P CB 0.526 32.301 31.700 0.125 0.000 0.978 43 V N 2.672 122.699 119.914 0.189 0.000 2.432 43 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 43 V C 0.183 176.377 176.094 0.167 0.000 1.043 43 V CA -0.263 62.139 62.300 0.169 0.000 0.925 43 V CB 0.425 32.316 31.823 0.113 0.000 0.985 43 V HN 0.293 nan 8.190 nan 0.000 0.466 44 L N 6.166 127.504 121.223 0.191 0.000 2.277 44 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 44 L C -0.253 176.715 176.870 0.164 0.000 1.028 44 L CA -0.115 54.814 54.840 0.148 0.000 0.835 44 L CB 1.140 43.296 42.059 0.162 0.000 1.215 44 L HN 0.629 nan 8.230 nan 0.000 0.425 45 M N 5.205 124.862 119.600 0.096 0.000 2.205 45 M HA 0.597 5.077 4.480 -0.000 0.000 0.344 45 M C -1.132 175.144 176.300 -0.041 0.000 1.085 45 M CA -0.039 55.286 55.300 0.041 0.000 1.001 45 M CB 1.347 33.914 32.600 -0.055 0.000 1.626 45 M HN 0.590 nan 8.290 nan 0.000 0.442 46 M N 5.742 125.348 119.600 0.010 0.000 2.572 46 M HA 0.709 5.189 4.480 -0.000 0.000 0.299 46 M C -1.414 174.884 176.300 -0.002 0.000 1.205 46 M CA -0.688 54.548 55.300 -0.106 0.000 0.876 46 M CB 2.405 34.994 32.600 -0.018 0.000 1.728 46 M HN 0.759 nan 8.290 nan 0.000 0.458 47 F N -1.286 118.597 119.950 -0.112 0.000 2.744 47 F HA 0.507 5.033 4.527 -0.000 0.000 0.311 47 F C -1.528 174.232 175.800 -0.066 0.000 1.144 47 F CA -1.278 56.661 58.000 -0.102 0.000 0.938 47 F CB 0.783 39.679 39.000 -0.174 0.000 1.292 47 F HN 0.560 nan 8.300 nan 0.000 0.444 48 N N 1.600 120.440 118.700 0.233 0.000 2.530 48 N HA 0.677 5.417 4.740 -0.000 0.000 0.273 48 N C -0.847 174.766 175.510 0.171 0.000 1.173 48 N CA -0.371 52.773 53.050 0.157 0.000 0.967 48 N CB 1.225 39.804 38.487 0.155 0.000 1.109 48 N HN 0.682 nan 8.380 nan 0.000 0.453 49 I N -2.451 118.166 120.570 0.080 0.000 2.969 49 I HA 0.384 4.554 4.170 -0.000 0.000 0.307 49 I C 0.603 176.751 176.117 0.051 0.000 1.149 49 I CA -0.925 60.367 61.300 -0.014 0.000 1.008 49 I CB 2.176 40.066 38.000 -0.184 0.000 1.232 49 I HN 0.442 nan 8.210 nan 0.000 0.435 50 S N 1.197 116.947 115.700 0.084 0.000 2.603 50 S HA 0.493 4.963 4.470 -0.000 0.000 0.220 50 S C 0.615 175.401 174.600 0.310 0.000 0.967 50 S CA 0.255 58.553 58.200 0.164 0.000 0.920 50 S CB -0.529 62.748 63.200 0.128 0.000 0.773 50 S HN 1.251 nan 8.310 nan 0.000 0.529 51 G N 1.214 110.175 108.800 0.269 0.000 2.559 51 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 51 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 51 G C -3.550 171.019 174.900 -0.553 0.000 1.424 51 G CA -1.329 43.724 45.100 -0.078 0.000 0.786 51 G HN 0.012 nan 8.290 nan 0.000 0.485 52 P HA 0.255 nan 4.420 nan 0.000 0.268 52 P C 0.054 177.209 177.300 -0.243 0.000 1.205 52 P CA 0.027 62.667 63.100 -0.767 0.000 0.771 52 P CB 1.293 32.632 31.700 -0.602 0.000 0.858 53 I N 3.334 123.773 120.570 -0.218 0.000 2.696 53 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 53 I C 2.031 178.110 176.117 -0.063 0.000 1.129 53 I CA 0.200 61.407 61.300 -0.155 0.000 1.410 53 I CB 0.749 38.503 38.000 -0.410 0.000 1.399 53 I HN 0.494 nan 8.210 nan 0.000 0.579 54 R N 2.744 123.261 120.500 0.027 0.000 2.215 54 R HA 0.162 4.502 4.340 -0.000 0.000 0.190 54 R C -0.116 176.209 176.300 0.041 0.000 0.968 54 R CA 0.503 56.618 56.100 0.025 0.000 1.122 54 R CB 0.617 30.939 30.300 0.037 0.000 1.151 54 R HN 0.827 nan 8.270 nan 0.000 0.582 55 S N -0.495 115.259 115.700 0.090 0.000 2.588 55 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 55 S C -0.557 174.142 174.600 0.165 0.000 1.157 55 S CA -0.847 57.409 58.200 0.093 0.000 0.824 55 S CB 1.693 64.936 63.200 0.071 0.000 1.126 55 S HN 0.045 nan 8.310 nan 0.000 0.464 56 V N -0.016 119.987 119.914 0.148 0.000 2.743 56 V HA 0.928 5.048 4.120 -0.000 0.000 0.301 56 V C 0.334 176.515 176.094 0.145 0.000 1.057 56 V CA -0.062 62.358 62.300 0.200 0.000 1.006 56 V CB 0.681 32.603 31.823 0.165 0.000 1.024 56 V HN 1.298 nan 8.190 nan 0.000 0.473 57 T N 1.039 115.680 114.554 0.145 0.000 2.910 57 T HA 0.807 5.156 4.350 -0.000 0.000 0.287 57 T C -0.482 174.273 174.700 0.092 0.000 1.050 57 T CA -0.878 61.280 62.100 0.096 0.000 1.011 57 T CB 2.065 70.980 68.868 0.078 0.000 1.195 57 T HN 0.911 nan 8.240 nan 0.000 0.540 58 R N 0.728 121.269 120.500 0.068 0.000 2.513 58 R HA 0.576 4.916 4.340 -0.000 0.000 0.301 58 R C -1.048 175.287 176.300 0.059 0.000 0.968 58 R CA -0.647 55.495 56.100 0.071 0.000 0.872 58 R CB 0.883 31.208 30.300 0.041 0.000 1.177 58 R HN 0.558 nan 8.270 nan 0.000 0.444 59 K N 2.115 122.557 120.400 0.070 0.000 2.185 59 K HA 0.325 4.645 4.320 -0.000 0.000 0.240 59 K C -0.245 176.381 176.600 0.043 0.000 0.983 59 K CA -1.063 55.249 56.287 0.041 0.000 0.873 59 K CB 0.845 33.362 32.500 0.027 0.000 1.118 59 K HN 0.834 nan 8.250 nan 0.000 0.441 60 N N -0.118 118.595 118.700 0.022 0.000 2.444 60 N HA -0.010 4.730 4.740 -0.000 0.000 0.255 60 N C 0.311 175.835 175.510 0.022 0.000 1.255 60 N CA -0.106 52.955 53.050 0.019 0.000 0.933 60 N CB 0.334 38.824 38.487 0.005 0.000 1.143 60 N HN 0.268 nan 8.380 nan 0.000 0.453 61 N N 0.450 119.165 118.700 0.025 0.000 2.519 61 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 61 N C -0.072 175.445 175.510 0.012 0.000 1.062 61 N CA 0.601 53.666 53.050 0.025 0.000 0.910 61 N CB -0.397 38.106 38.487 0.027 0.000 0.958 61 N HN 0.580 nan 8.380 nan 0.000 0.445 62 N N 0.239 118.940 118.700 0.002 0.000 2.205 62 N HA 0.058 4.798 4.740 -0.000 0.000 0.201 62 N C 1.491 176.989 175.510 -0.020 0.000 1.128 62 N CA -0.223 52.823 53.050 -0.007 0.000 0.867 62 N CB 0.134 38.615 38.487 -0.009 0.000 0.996 62 N HN 0.080 nan 8.380 nan 0.000 0.503 63 L N 1.949 123.158 121.223 -0.023 0.000 2.043 63 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 63 L C 2.395 179.234 176.870 -0.051 0.000 1.075 63 L CA 1.703 56.517 54.840 -0.044 0.000 0.752 63 L CB -0.458 41.577 42.059 -0.041 0.000 0.891 63 L HN 0.115 nan 8.230 nan 0.000 0.432 64 R N -0.612 119.866 120.500 -0.037 0.000 2.112 64 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 64 R C 1.827 178.102 176.300 -0.041 0.000 1.137 64 R CA 2.273 58.348 56.100 -0.040 0.000 0.944 64 R CB -0.510 29.774 30.300 -0.027 0.000 0.857 64 R HN 0.417 nan 8.270 nan 0.000 0.435 65 D N -0.341 120.041 120.400 -0.030 0.000 2.224 65 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 65 D C 2.016 178.295 176.300 -0.034 0.000 0.965 65 D CA 0.785 54.768 54.000 -0.028 0.000 0.852 65 D CB -0.058 40.732 40.800 -0.016 0.000 0.947 65 D HN 0.329 nan 8.370 nan 0.000 0.494 66 R N 0.080 120.554 120.500 -0.044 0.000 2.090 66 R HA 0.068 4.408 4.340 -0.000 0.000 0.228 66 R C 2.410 178.671 176.300 -0.065 0.000 1.110 66 R CA 0.379 56.447 56.100 -0.054 0.000 0.973 66 R CB -0.040 30.219 30.300 -0.069 0.000 0.869 66 R HN 0.231 nan 8.270 nan 0.000 0.440 67 I N 1.052 121.575 120.570 -0.078 0.000 2.113 67 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 67 I C 2.628 178.745 176.117 -0.001 0.000 1.070 67 I CA 1.365 62.622 61.300 -0.072 0.000 1.332 67 I CB -0.295 37.660 38.000 -0.075 0.000 1.044 67 I HN 0.097 nan 8.210 nan 0.000 0.402 68 K N 0.568 120.954 120.400 -0.022 0.000 2.103 68 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 68 K C 2.326 178.921 176.600 -0.008 0.000 1.048 68 K CA 1.917 58.190 56.287 -0.023 0.000 0.930 68 K CB -0.131 32.339 32.500 -0.050 0.000 0.716 68 K HN 0.214 nan 8.250 nan 0.000 0.444 69 S N 0.315 116.009 115.700 -0.010 0.000 2.383 69 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 69 S C 1.711 176.321 174.600 0.017 0.000 1.026 69 S CA 1.104 59.299 58.200 -0.008 0.000 0.981 69 S CB -0.065 63.125 63.200 -0.017 0.000 0.818 69 S HN 0.311 nan 8.310 nan 0.000 0.472 70 K N 0.334 120.766 120.400 0.053 0.000 2.097 70 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 70 K C 2.065 178.765 176.600 0.167 0.000 1.050 70 K CA 1.304 57.664 56.287 0.122 0.000 0.938 70 K CB -0.293 32.331 32.500 0.207 0.000 0.718 70 K HN 0.271 nan 8.250 nan 0.000 0.442 71 V N 2.044 122.093 119.914 0.225 0.000 2.270 71 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 71 V C 1.610 177.823 176.094 0.197 0.000 1.043 71 V CA 1.873 64.344 62.300 0.286 0.000 1.014 71 V CB -0.402 31.553 31.823 0.220 0.000 0.645 71 V HN 0.260 nan 8.190 nan 0.000 0.447 72 D N 0.394 120.844 120.400 0.084 0.000 2.190 72 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 72 D C 2.121 178.433 176.300 0.020 0.000 0.992 72 D CA 1.674 55.703 54.000 0.048 0.000 0.854 72 D CB -0.232 40.558 40.800 -0.017 0.000 0.936 72 D HN 0.814 nan 8.370 nan 0.000 0.462 73 E N 0.132 120.313 120.200 -0.032 0.000 2.427 73 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 73 E C 1.535 178.020 176.600 -0.192 0.000 1.028 73 E CA 0.450 56.793 56.400 -0.095 0.000 0.864 73 E CB 0.053 29.699 29.700 -0.090 0.000 0.813 73 E HN 0.094 nan 8.360 nan 0.000 0.514 74 Q N -0.159 119.480 119.800 -0.268 0.000 2.250 74 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 74 Q C 1.541 177.209 176.000 -0.553 0.000 0.941 74 Q CA 0.842 56.337 55.803 -0.514 0.000 0.872 74 Q CB -0.074 28.142 28.738 -0.871 0.000 0.965 74 Q HN 0.387 nan 8.270 nan 0.000 0.480 75 F N 1.283 121.077 119.950 -0.259 0.000 2.416 75 F HA -0.042 4.485 4.527 0.000 0.000 0.296 75 F C 1.774 177.440 175.800 -0.225 0.000 1.099 75 F CA 0.609 58.459 58.000 -0.251 0.000 1.427 75 F CB 0.006 38.892 39.000 -0.191 0.000 1.079 75 F HN 0.010 nan 8.300 nan 0.000 0.536 76 D N 0.114 120.482 120.400 -0.053 0.000 2.149 76 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 76 D C 1.950 178.158 176.300 -0.153 0.000 0.990 76 D CA 1.113 55.061 54.000 -0.086 0.000 0.839 76 D CB -0.418 40.334 40.800 -0.081 0.000 0.948 76 D HN 0.348 nan 8.370 nan 0.000 0.460 77 Q N -0.490 119.188 119.800 -0.203 0.000 2.508 77 Q HA -0.016 4.323 4.340 -0.000 0.000 0.214 77 Q C 1.780 177.627 176.000 -0.255 0.000 0.979 77 Q CA 0.429 56.098 55.803 -0.223 0.000 0.911 77 Q CB 0.161 28.749 28.738 -0.249 0.000 0.969 77 Q HN 0.367 nan 8.270 nan 0.000 0.504 78 L N -0.427 120.617 121.223 -0.299 0.000 2.515 78 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 78 L C 0.488 177.215 176.870 -0.237 0.000 1.079 78 L CA 0.084 54.712 54.840 -0.353 0.000 0.857 78 L CB 0.265 41.949 42.059 -0.626 0.000 1.050 78 L HN 0.116 nan 8.230 nan 0.000 0.476 79 E N 0.905 120.994 120.200 -0.185 0.000 2.314 79 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 79 E C -0.319 176.148 176.600 -0.222 0.000 1.093 79 E CA -0.465 55.842 56.400 -0.156 0.000 0.908 79 E CB 0.990 30.625 29.700 -0.108 0.000 1.091 79 E HN 0.066 nan 8.360 nan 0.000 0.425 80 R N 1.767 122.097 120.500 -0.283 0.000 2.680 80 R HA 0.164 4.504 4.340 -0.000 0.000 0.278 80 R C -1.399 174.476 176.300 -0.708 0.000 1.582 80 R CA -0.429 55.341 56.100 -0.551 0.000 1.177 80 R CB 0.863 30.898 30.300 -0.441 0.000 1.232 80 R HN 0.397 nan 8.270 nan 0.000 0.528 81 D N 2.266 122.266 120.400 -0.666 0.000 2.441 81 D HA 0.111 4.751 4.640 -0.000 0.000 0.231 81 D C -0.437 175.403 176.300 -0.768 0.000 1.073 81 D CA -0.503 53.198 54.000 -0.499 0.000 0.850 81 D CB 0.752 41.449 40.800 -0.172 0.000 1.062 81 D HN 0.419 nan 8.370 nan 0.000 0.524 82 Y N 1.525 121.184 120.300 -1.070 0.000 2.775 82 Y HA 0.162 4.712 4.550 -0.000 0.000 0.349 82 Y C 0.640 176.149 175.900 -0.651 0.000 1.094 82 Y CA -0.534 56.978 58.100 -0.980 0.000 1.467 82 Y CB -0.061 37.563 38.460 -1.393 0.000 1.272 82 Y HN 0.158 nan 8.280 nan 0.000 0.515 83 S N -1.746 113.844 115.700 -0.183 0.000 2.594 83 S HA 0.364 4.834 4.470 -0.000 0.000 0.296 83 S C -0.624 173.996 174.600 0.033 0.000 1.124 83 S CA -0.879 57.362 58.200 0.068 0.000 1.011 83 S CB 2.042 65.448 63.200 0.343 0.000 1.016 83 S HN 0.214 nan 8.310 nan 0.000 0.485 84 D N 1.467 121.883 120.400 0.026 0.000 2.772 84 D HA 0.231 4.871 4.640 -0.000 0.000 0.272 84 D C 1.106 177.425 176.300 0.031 0.000 1.314 84 D CA -0.159 53.849 54.000 0.014 0.000 0.835 84 D CB 0.371 41.167 40.800 -0.006 0.000 1.080 84 D HN 0.434 nan 8.370 nan 0.000 0.482 85 Q N -0.120 119.715 119.800 0.059 0.000 1.961 85 Q HA -0.079 4.261 4.340 -0.000 0.000 0.197 85 Q C 2.512 178.545 176.000 0.056 0.000 0.977 85 Q CA 1.444 57.286 55.803 0.065 0.000 0.830 85 Q CB -1.162 27.629 28.738 0.089 0.000 0.896 85 Q HN 0.550 nan 8.270 nan 0.000 0.437 86 M N 1.627 121.264 119.600 0.062 0.000 2.494 86 M HA -0.200 4.279 4.480 -0.000 0.000 0.253 86 M C 0.855 177.146 176.300 -0.016 0.000 1.103 86 M CA 1.940 57.268 55.300 0.047 0.000 1.021 86 M CB -1.990 30.640 32.600 0.050 0.000 1.374 86 M HN 0.334 nan 8.290 nan 0.000 0.444 87 D N -0.080 120.307 120.400 -0.022 0.000 2.357 87 D HA 0.297 4.937 4.640 -0.000 0.000 0.227 87 D C 0.963 177.153 176.300 -0.182 0.000 1.337 87 D CA 2.121 56.081 54.000 -0.067 0.000 0.889 87 D CB -0.082 40.708 40.800 -0.017 0.000 1.258 87 D HN 1.659 nan 8.370 nan 0.000 0.549 88 G N -0.462 108.239 108.800 -0.166 0.000 2.686 88 G HA2 0.195 4.155 3.960 -0.000 0.000 0.211 88 G HA3 0.195 4.155 3.960 -0.000 0.000 0.211 88 G C 0.340 174.903 174.900 -0.561 0.000 0.829 88 G CA -0.139 44.830 45.100 -0.219 0.000 0.993 88 G HN 1.075 nan 8.290 nan 0.000 0.330 89 F N 2.186 121.970 119.950 -0.277 0.000 2.628 89 F HA 0.483 5.010 4.527 -0.000 0.000 0.362 89 F C 0.934 176.628 175.800 -0.177 0.000 1.148 89 F CA 0.901 58.770 58.000 -0.219 0.000 1.352 89 F CB 0.139 39.097 39.000 -0.070 0.000 1.081 89 F HN 0.868 nan 8.300 nan 0.000 0.605 90 H N 1.768 120.850 119.070 0.021 0.000 2.547 90 H HA 0.336 4.892 4.556 -0.000 0.000 0.342 90 H C 0.536 175.876 175.328 0.020 0.000 1.048 90 H CA -0.293 55.767 56.048 0.020 0.000 1.204 90 H CB 1.189 30.965 29.762 0.023 0.000 1.493 90 H HN 0.800 nan 8.280 nan 0.000 0.511 91 D N 0.766 121.269 120.400 0.172 0.000 3.276 91 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 91 D C -0.120 176.215 176.300 0.057 0.000 1.144 91 D CA 0.746 54.793 54.000 0.080 0.000 1.058 91 D CB -0.499 40.323 40.800 0.035 0.000 0.800 91 D HN 0.098 nan 8.370 nan 0.000 0.485 92 S N -0.321 115.425 115.700 0.077 0.000 2.548 92 S HA 0.447 4.917 4.470 -0.000 0.000 0.277 92 S C 0.556 175.192 174.600 0.060 0.000 1.315 92 S CA -0.865 57.375 58.200 0.066 0.000 1.050 92 S CB 0.493 63.745 63.200 0.086 0.000 0.918 92 S HN 0.399 nan 8.310 nan 0.000 0.497 93 I N 0.003 120.603 120.570 0.050 0.000 2.530 93 I HA 0.576 4.746 4.170 -0.000 0.000 0.297 93 I C -0.416 175.753 176.117 0.086 0.000 1.011 93 I CA -1.126 60.206 61.300 0.054 0.000 1.107 93 I CB 1.352 39.371 38.000 0.032 0.000 1.285 93 I HN 0.255 nan 8.210 nan 0.000 0.436 94 K N 3.603 124.054 120.400 0.085 0.000 2.436 94 K HA 0.050 4.370 4.320 -0.000 0.000 0.282 94 K C -0.709 175.960 176.600 0.116 0.000 1.044 94 K CA 0.567 56.916 56.287 0.104 0.000 1.028 94 K CB 0.532 33.074 32.500 0.069 0.000 0.919 94 K HN 0.756 nan 8.250 nan 0.000 0.474 95 Y N 3.615 123.885 120.300 -0.050 0.000 2.589 95 Y HA 0.212 4.762 4.550 -0.000 0.000 0.274 95 Y C -0.637 175.178 175.900 -0.142 0.000 1.177 95 Y CA -0.326 57.668 58.100 -0.177 0.000 1.123 95 Y CB 0.526 38.754 38.460 -0.386 0.000 1.330 95 Y HN 0.375 nan 8.280 nan 0.000 0.518 96 F N 5.153 125.093 119.950 -0.017 0.000 2.438 96 F HA 0.296 4.823 4.527 -0.000 0.000 0.356 96 F C 0.462 176.203 175.800 -0.098 0.000 1.099 96 F CA -0.744 57.195 58.000 -0.101 0.000 1.185 96 F CB 0.613 39.666 39.000 0.088 0.000 1.115 96 F HN -0.040 nan 8.300 nan 0.000 0.526 97 K N 2.043 122.473 120.400 0.050 0.000 2.237 97 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 97 K C -0.751 175.888 176.600 0.064 0.000 1.015 97 K CA -0.861 55.449 56.287 0.038 0.000 0.949 97 K CB 0.596 33.106 32.500 0.016 0.000 0.976 97 K HN 0.390 nan 8.250 nan 0.000 0.472 98 D N 2.536 122.956 120.400 0.033 0.000 2.488 98 D HA 0.010 4.650 4.640 -0.000 0.000 0.238 98 D C -0.043 176.208 176.300 -0.082 0.000 1.138 98 D CA 0.455 54.423 54.000 -0.054 0.000 0.873 98 D CB 0.629 41.350 40.800 -0.132 0.000 1.183 98 D HN 0.434 nan 8.370 nan 0.000 0.458 99 E N 1.173 121.284 120.200 -0.148 0.000 2.222 99 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 99 E C -0.541 175.891 176.600 -0.279 0.000 0.982 99 E CA -0.628 55.715 56.400 -0.094 0.000 0.842 99 E CB 1.134 30.777 29.700 -0.095 0.000 1.144 99 E HN 0.353 nan 8.360 nan 0.000 0.397 100 H N 0.437 119.497 119.070 -0.018 0.000 2.505 100 H HA 0.273 4.829 4.556 -0.000 0.000 0.338 100 H C -0.770 174.585 175.328 0.046 0.000 1.057 100 H CA -0.489 55.588 56.048 0.047 0.000 1.202 100 H CB 0.516 30.327 29.762 0.080 0.000 1.466 100 H HN 0.334 nan 8.280 nan 0.000 0.499 101 Y N 0.649 121.025 120.300 0.126 0.000 2.379 101 Y HA 0.102 4.652 4.550 -0.000 0.000 0.337 101 Y C 1.101 177.069 175.900 0.112 0.000 1.238 101 Y CA 0.215 58.368 58.100 0.089 0.000 1.405 101 Y CB 0.900 39.404 38.460 0.074 0.000 1.310 101 Y HN 0.483 nan 8.280 nan 0.000 0.569 102 S N 2.080 117.927 115.700 0.244 0.000 2.465 102 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 102 S C -0.895 173.782 174.600 0.128 0.000 1.201 102 S CA -0.703 57.594 58.200 0.161 0.000 1.053 102 S CB -0.196 63.080 63.200 0.128 0.000 0.953 102 S HN 0.415 nan 8.310 nan 0.000 0.488 103 V N 5.528 125.498 119.914 0.094 0.000 2.435 103 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 103 V C 0.227 176.293 176.094 -0.045 0.000 1.030 103 V CA -0.487 61.818 62.300 0.009 0.000 0.881 103 V CB 1.403 33.244 31.823 0.030 0.000 0.983 103 V HN 0.995 nan 8.190 nan 0.000 0.445 104 S N 3.379 119.019 115.700 -0.100 0.000 2.661 104 S HA 0.759 5.229 4.470 -0.000 0.000 0.285 104 S C -0.958 173.538 174.600 -0.174 0.000 1.138 104 S CA -0.778 57.363 58.200 -0.098 0.000 0.855 104 S CB 2.005 65.187 63.200 -0.030 0.000 1.136 104 S HN 0.876 nan 8.310 nan 0.000 0.484 105 C N 1.295 120.516 119.300 -0.132 0.000 2.609 105 C HA 0.779 5.239 4.460 -0.000 0.000 0.313 105 C C -1.760 173.213 174.990 -0.029 0.000 1.175 105 C CA -0.113 58.827 59.018 -0.131 0.000 1.434 105 C CB 1.334 28.978 27.740 -0.161 0.000 2.005 105 C HN 0.901 nan 8.230 nan 0.000 0.471 106 Q N 3.858 123.656 119.800 -0.004 0.000 2.337 106 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 106 Q C -0.565 175.449 176.000 0.022 0.000 1.043 106 Q CA -0.307 55.505 55.803 0.015 0.000 0.794 106 Q CB 1.985 30.716 28.738 -0.011 0.000 1.281 106 Q HN 0.868 nan 8.270 nan 0.000 0.446 107 N N 0.674 119.351 118.700 -0.038 0.000 2.492 107 N HA -0.003 4.737 4.740 -0.000 0.000 0.262 107 N C 1.112 176.472 175.510 -0.249 0.000 1.202 107 N CA 0.773 53.608 53.050 -0.360 0.000 0.926 107 N CB 1.197 39.482 38.487 -0.337 0.000 1.078 107 N HN 0.782 nan 8.380 nan 0.000 0.454 108 G N 2.395 111.018 108.800 -0.295 0.000 2.503 108 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.221 108 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.221 108 G C 1.348 176.180 174.900 -0.113 0.000 1.131 108 G CA 0.953 45.969 45.100 -0.139 0.000 0.756 108 G HN 0.645 nan 8.290 nan 0.000 0.572 109 S N -0.371 115.236 115.700 -0.155 0.000 2.442 109 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 109 S C 2.302 176.863 174.600 -0.064 0.000 1.007 109 S CA 1.329 59.467 58.200 -0.104 0.000 0.965 109 S CB -0.012 63.120 63.200 -0.113 0.000 0.773 109 S HN 0.598 nan 8.310 nan 0.000 0.504 110 V N -1.508 118.369 119.914 -0.061 0.000 3.643 110 V HA 0.327 4.447 4.120 -0.000 0.000 0.280 110 V C 1.664 177.758 176.094 -0.001 0.000 1.351 110 V CA 0.008 62.289 62.300 -0.031 0.000 1.073 110 V CB -0.430 31.373 31.823 -0.033 0.000 0.863 110 V HN 0.293 nan 8.190 nan 0.000 0.436 111 L N 1.520 122.754 121.223 0.018 0.000 2.042 111 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 111 L C 2.465 179.444 176.870 0.182 0.000 1.076 111 L CA 2.583 57.472 54.840 0.081 0.000 0.749 111 L CB -0.791 41.316 42.059 0.080 0.000 0.893 111 L HN 0.445 nan 8.230 nan 0.000 0.432 112 K N -0.881 119.626 120.400 0.178 0.000 2.103 112 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 112 K C 2.015 178.696 176.600 0.134 0.000 1.048 112 K CA 1.577 58.043 56.287 0.298 0.000 0.930 112 K CB -0.149 32.458 32.500 0.177 0.000 0.716 112 K HN 0.604 nan 8.250 nan 0.000 0.444 113 S N -0.450 115.260 115.700 0.016 0.000 2.527 113 S HA 0.054 4.524 4.470 -0.000 0.000 0.222 113 S C 1.429 175.948 174.600 -0.135 0.000 0.985 113 S CA 0.295 58.446 58.200 -0.082 0.000 0.921 113 S CB 0.199 63.366 63.200 -0.055 0.000 0.772 113 S HN 0.245 nan 8.310 nan 0.000 0.529 114 K N 0.282 120.636 120.400 -0.077 0.000 2.360 114 K HA 0.230 4.549 4.320 -0.000 0.000 0.196 114 K C 1.446 177.987 176.600 -0.099 0.000 1.049 114 K CA 0.285 56.519 56.287 -0.089 0.000 1.049 114 K CB -0.072 32.407 32.500 -0.036 0.000 0.881 114 K HN 0.525 nan 8.250 nan 0.000 0.542 115 F N 1.284 121.173 119.950 -0.101 0.000 2.095 115 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 115 F C 2.026 177.658 175.800 -0.280 0.000 1.104 115 F CA 1.259 59.128 58.000 -0.217 0.000 1.232 115 F CB -0.995 37.895 39.000 -0.182 0.000 0.987 115 F HN -0.136 nan 8.300 nan 0.000 0.475 116 A N 0.977 123.384 122.820 -0.688 0.000 1.933 116 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 116 A C 2.433 179.893 177.584 -0.206 0.000 1.175 116 A CA 1.868 53.673 52.037 -0.387 0.000 0.628 116 A CB -0.948 17.744 19.000 -0.513 0.000 0.814 116 A HN 0.557 nan 8.150 nan 0.000 0.444 117 K N -0.154 120.119 120.400 -0.213 0.000 2.026 117 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 117 K C 1.872 178.409 176.600 -0.104 0.000 1.048 117 K CA 1.672 57.877 56.287 -0.135 0.000 0.929 117 K CB -0.328 32.098 32.500 -0.122 0.000 0.713 117 K HN 0.518 nan 8.250 nan 0.000 0.439 118 I N 1.506 122.021 120.570 -0.092 0.000 2.179 118 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 118 I C 2.329 178.452 176.117 0.009 0.000 1.088 118 I CA 1.052 62.325 61.300 -0.044 0.000 1.357 118 I CB -0.270 37.720 38.000 -0.017 0.000 1.051 118 I HN 0.181 nan 8.210 nan 0.000 0.409 119 L N 0.655 121.855 121.223 -0.039 0.000 2.013 119 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 119 L C 2.656 179.612 176.870 0.144 0.000 1.073 119 L CA 1.741 56.616 54.840 0.059 0.000 0.753 119 L CB -0.823 41.198 42.059 -0.064 0.000 0.890 119 L HN 0.294 nan 8.230 nan 0.000 0.432 120 K N 0.655 121.071 120.400 0.026 0.000 2.063 120 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 120 K C 2.252 178.821 176.600 -0.052 0.000 1.048 120 K CA 1.823 58.112 56.287 0.004 0.000 0.928 120 K CB -0.071 32.408 32.500 -0.035 0.000 0.713 120 K HN 0.365 nan 8.250 nan 0.000 0.442 121 S N -0.249 115.364 115.700 -0.145 0.000 2.469 121 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 121 S C 1.063 175.423 174.600 -0.400 0.000 0.998 121 S CA 0.769 58.800 58.200 -0.283 0.000 0.957 121 S CB -0.351 62.615 63.200 -0.389 0.000 0.764 121 S HN 0.389 nan 8.310 nan 0.000 0.514 122 H N 0.465 119.583 119.070 0.080 0.000 2.505 122 H HA 0.276 4.832 4.556 -0.000 0.000 0.286 122 H C 0.153 175.462 175.328 -0.030 0.000 1.072 122 H CA 0.224 56.333 56.048 0.102 0.000 1.141 122 H CB 0.119 30.036 29.762 0.258 0.000 1.550 122 H HN 0.332 nan 8.280 nan 0.000 0.547 123 D N -0.154 120.248 120.400 0.003 0.000 3.090 123 D HA -0.231 4.409 4.640 -0.000 0.000 0.215 123 D C -0.970 175.243 176.300 -0.146 0.000 1.140 123 D CA 0.557 54.504 54.000 -0.089 0.000 0.937 123 D CB -1.889 38.832 40.800 -0.133 0.000 1.108 123 D HN 0.345 nan 8.370 nan 0.000 0.420 124 Y N -0.024 120.351 120.300 0.125 0.000 2.518 124 Y HA 0.412 4.962 4.550 -0.000 0.000 0.344 124 Y C 1.835 177.785 175.900 0.083 0.000 0.982 124 Y CA 0.518 58.707 58.100 0.148 0.000 1.234 124 Y CB 1.350 39.944 38.460 0.224 0.000 1.114 124 Y HN 0.050 nan 8.280 nan 0.000 0.515 125 T N -3.231 111.430 114.554 0.178 0.000 2.958 125 T HA 0.045 4.395 4.350 -0.000 0.000 0.256 125 T C 0.201 174.968 174.700 0.111 0.000 0.983 125 T CA -0.357 61.810 62.100 0.111 0.000 0.924 125 T CB -0.088 68.814 68.868 0.056 0.000 1.136 125 T HN 0.508 nan 8.240 nan 0.000 0.506 126 D N 1.607 122.092 120.400 0.142 0.000 2.368 126 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 126 D C 0.911 177.290 176.300 0.131 0.000 1.169 126 D CA -0.468 53.606 54.000 0.124 0.000 0.906 126 D CB 1.756 42.636 40.800 0.133 0.000 1.187 126 D HN 0.112 nan 8.370 nan 0.000 0.435 127 K N 0.437 120.900 120.400 0.105 0.000 2.097 127 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 127 K C 2.015 178.693 176.600 0.131 0.000 1.050 127 K CA 0.819 57.169 56.287 0.104 0.000 0.938 127 K CB 0.032 32.578 32.500 0.077 0.000 0.718 127 K HN 0.399 nan 8.250 nan 0.000 0.442 128 K N 0.269 120.751 120.400 0.136 0.000 2.020 128 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 128 K C 1.973 178.706 176.600 0.221 0.000 1.050 128 K CA 2.130 58.511 56.287 0.156 0.000 0.929 128 K CB -0.095 32.491 32.500 0.144 0.000 0.714 128 K HN 0.028 nan 8.250 nan 0.000 0.443 129 S N 0.762 116.628 115.700 0.278 0.000 2.383 129 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 129 S C 1.910 176.692 174.600 0.303 0.000 1.026 129 S CA 1.230 59.684 58.200 0.424 0.000 0.981 129 S CB -0.173 63.358 63.200 0.551 0.000 0.818 129 S HN 0.288 nan 8.310 nan 0.000 0.472 130 I N 1.429 122.121 120.570 0.204 0.000 2.439 130 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 130 I C 2.341 178.580 176.117 0.203 0.000 1.139 130 I CA 1.086 62.491 61.300 0.176 0.000 1.438 130 I CB -0.277 37.828 38.000 0.176 0.000 1.085 130 I HN 0.324 nan 8.210 nan 0.000 0.427 131 E N 0.970 121.273 120.200 0.171 0.000 2.158 131 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 131 E C 2.359 179.009 176.600 0.083 0.000 0.982 131 E CA 0.966 57.435 56.400 0.115 0.000 0.823 131 E CB -0.072 29.680 29.700 0.088 0.000 0.766 131 E HN 0.469 nan 8.360 nan 0.000 0.468 132 A N 1.251 124.187 122.820 0.194 0.000 1.877 132 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 132 A C 2.058 179.795 177.584 0.254 0.000 1.186 132 A CA 1.421 53.636 52.037 0.298 0.000 0.620 132 A CB -0.880 18.397 19.000 0.462 0.000 0.822 132 A HN 0.378 nan 8.150 nan 0.000 0.443 133 Y N 0.583 120.936 120.300 0.088 0.000 2.128 133 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 133 Y C 2.385 178.104 175.900 -0.301 0.000 1.154 133 Y CA 2.504 60.505 58.100 -0.165 0.000 1.149 133 Y CB -0.310 37.784 38.460 -0.610 0.000 0.976 133 Y HN 0.523 nan 8.280 nan 0.000 0.505 134 E N -0.004 120.051 120.200 -0.242 0.000 2.204 134 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 134 E C 2.210 178.634 176.600 -0.294 0.000 0.989 134 E CA 1.268 57.442 56.400 -0.377 0.000 0.824 134 E CB -0.156 29.448 29.700 -0.160 0.000 0.756 134 E HN 0.499 nan 8.360 nan 0.000 0.477 135 K N -0.957 119.272 120.400 -0.285 0.000 2.098 135 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 135 K C 1.195 177.532 176.600 -0.438 0.000 1.051 135 K CA 0.962 56.994 56.287 -0.426 0.000 0.957 135 K CB 0.099 32.185 32.500 -0.691 0.000 0.738 135 K HN 0.162 nan 8.250 nan 0.000 0.447 136 Y N -0.950 119.283 120.300 -0.111 0.000 2.507 136 Y HA 0.080 4.630 4.550 -0.000 0.000 0.263 136 Y C 2.009 177.812 175.900 -0.162 0.000 1.093 136 Y CA -0.184 57.865 58.100 -0.085 0.000 1.285 136 Y CB 0.220 38.672 38.460 -0.013 0.000 1.115 136 Y HN 0.127 nan 8.280 nan 0.000 0.533 137 C N -1.663 117.495 119.300 -0.237 0.000 2.393 137 C HA 0.106 4.566 4.460 -0.000 0.000 0.332 137 C C 2.572 177.255 174.990 -0.511 0.000 1.423 137 C CA -0.289 58.464 59.018 -0.441 0.000 2.097 137 C CB -0.977 26.247 27.740 -0.861 0.000 2.274 137 C HN 0.451 nan 8.230 nan 0.000 0.570 138 L N 2.526 123.305 121.223 -0.741 0.000 2.034 138 L HA -0.136 4.204 4.340 -0.000 0.000 0.217 138 L C -0.936 175.809 176.870 -0.208 0.000 1.077 138 L CA 2.570 57.148 54.840 -0.436 0.000 0.769 138 L CB -1.522 40.285 42.059 -0.420 0.000 0.890 138 L HN 0.172 nan 8.230 nan 0.000 0.435 139 P HA -0.155 nan 4.420 nan 0.000 0.221 139 P C 0.830 178.099 177.300 -0.052 0.000 1.145 139 P CA 1.308 64.355 63.100 -0.088 0.000 0.795 139 P CB -0.027 31.628 31.700 -0.076 0.000 0.775 140 K N -1.272 119.092 120.400 -0.060 0.000 2.404 140 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 140 K C 1.426 178.029 176.600 0.005 0.000 1.023 140 K CA 0.347 56.623 56.287 -0.017 0.000 1.094 140 K CB -0.053 32.439 32.500 -0.014 0.000 0.841 140 K HN 0.301 nan 8.250 nan 0.000 0.523 141 L N -0.049 121.163 121.223 -0.018 0.000 2.642 141 L HA 0.153 4.493 4.340 -0.000 0.000 0.233 141 L C 0.434 177.316 176.870 0.020 0.000 1.077 141 L CA -0.151 54.696 54.840 0.011 0.000 0.879 141 L CB 0.781 42.836 42.059 -0.007 0.000 1.151 141 L HN -0.174 nan 8.230 nan 0.000 0.495 142 V N -2.322 117.591 119.914 -0.002 0.000 2.971 142 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 142 V C -1.958 174.124 176.094 -0.020 0.000 1.130 142 V CA -0.749 61.545 62.300 -0.010 0.000 0.964 142 V CB 2.161 33.978 31.823 -0.009 0.000 1.029 142 V HN 0.248 nan 8.190 nan 0.000 0.427 143 D N 0.851 121.229 120.400 -0.038 0.000 2.756 143 D HA 0.399 5.039 4.640 -0.000 0.000 0.226 143 D C 0.481 176.746 176.300 -0.058 0.000 1.186 143 D CA -0.566 53.409 54.000 -0.041 0.000 0.845 143 D CB 1.917 42.694 40.800 -0.038 0.000 1.610 143 D HN 0.405 nan 8.370 nan 0.000 0.465 144 E N 0.522 120.695 120.200 -0.046 0.000 2.449 144 E HA -0.246 4.104 4.350 -0.000 0.000 0.206 144 E C 0.327 176.886 176.600 -0.068 0.000 1.064 144 E CA 0.830 57.201 56.400 -0.048 0.000 0.875 144 E CB -0.104 29.575 29.700 -0.036 0.000 0.796 144 E HN 0.448 nan 8.360 nan 0.000 0.550 145 R N 1.525 121.968 120.500 -0.095 0.000 3.194 145 R HA 0.102 4.442 4.340 -0.000 0.000 0.306 145 R C -0.421 175.756 176.300 -0.205 0.000 1.347 145 R CA -0.191 55.829 56.100 -0.133 0.000 1.540 145 R CB -0.127 30.094 30.300 -0.132 0.000 1.352 145 R HN -0.121 nan 8.270 nan 0.000 0.621 146 N N 2.712 121.312 118.700 -0.166 0.000 3.193 146 N HA -0.056 4.683 4.740 -0.000 0.000 0.312 146 N C -0.207 175.175 175.510 -0.214 0.000 1.261 146 N CA 0.297 53.237 53.050 -0.184 0.000 1.208 146 N CB 0.562 38.972 38.487 -0.129 0.000 1.471 146 N HN 0.583 nan 8.380 nan 0.000 0.548 147 D N -1.105 119.117 120.400 -0.296 0.000 2.348 147 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 147 D C 0.200 176.502 176.300 0.004 0.000 0.998 147 D CA 0.379 54.267 54.000 -0.186 0.000 0.873 147 D CB 0.100 40.790 40.800 -0.183 0.000 0.925 147 D HN 0.125 nan 8.370 nan 0.000 0.524 148 Y N 0.146 120.439 120.300 -0.012 0.000 2.392 148 Y HA 0.415 4.965 4.550 -0.000 0.000 0.323 148 Y C 0.488 176.373 175.900 -0.026 0.000 1.291 148 Y CA -1.495 56.653 58.100 0.080 0.000 1.345 148 Y CB 0.019 38.527 38.460 0.079 0.000 1.320 148 Y HN -0.217 nan 8.280 nan 0.000 0.518 149 Y N -1.180 119.224 120.300 0.174 0.000 2.593 149 Y HA 0.661 5.211 4.550 -0.000 0.000 0.330 149 Y C -0.459 175.435 175.900 -0.010 0.000 1.223 149 Y CA -1.261 56.868 58.100 0.049 0.000 1.350 149 Y CB 0.931 39.392 38.460 0.003 0.000 1.499 149 Y HN 0.102 nan 8.280 nan 0.000 0.554 150 V N 0.995 120.955 119.914 0.077 0.000 2.569 150 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 150 V C -0.705 175.249 176.094 -0.234 0.000 1.044 150 V CA -1.259 60.994 62.300 -0.078 0.000 0.874 150 V CB 1.235 33.025 31.823 -0.054 0.000 1.002 150 V HN 0.825 nan 8.190 nan 0.000 0.424 151 A N 4.746 127.263 122.820 -0.504 0.000 2.320 151 A HA 0.747 5.066 4.320 -0.000 0.000 0.287 151 A C -0.421 176.803 177.584 -0.601 0.000 1.181 151 A CA -0.331 51.280 52.037 -0.708 0.000 0.831 151 A CB 0.796 19.099 19.000 -1.162 0.000 1.102 151 A HN 0.747 nan 8.150 nan 0.000 0.513 152 V N 2.769 122.462 119.914 -0.368 0.000 2.334 152 V HA 0.258 4.378 4.120 -0.000 0.000 0.281 152 V C -0.406 175.583 176.094 -0.175 0.000 1.016 152 V CA -0.521 61.651 62.300 -0.214 0.000 0.832 152 V CB 0.715 32.481 31.823 -0.096 0.000 0.999 152 V HN 0.956 nan 8.190 nan 0.000 0.439 153 C N 5.451 124.651 119.300 -0.166 0.000 2.298 153 C HA 0.698 5.158 4.460 -0.000 0.000 0.323 153 C C 0.251 175.302 174.990 0.102 0.000 1.284 153 C CA -0.890 58.081 59.018 -0.079 0.000 1.577 153 C CB 0.751 28.291 27.740 -0.334 0.000 2.249 153 C HN 0.616 nan 8.230 nan 0.000 0.497 154 V N 4.608 124.619 119.914 0.162 0.000 2.435 154 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 154 V C -0.324 175.867 176.094 0.163 0.000 1.030 154 V CA -0.435 61.922 62.300 0.095 0.000 0.881 154 V CB 1.564 33.340 31.823 -0.078 0.000 0.983 154 V HN 0.673 nan 8.190 nan 0.000 0.445 155 L N 5.695 126.965 121.223 0.078 0.000 2.316 155 L HA 0.507 4.847 4.340 -0.000 0.000 0.280 155 L C 0.174 177.049 176.870 0.009 0.000 1.006 155 L CA -0.214 54.562 54.840 -0.108 0.000 0.836 155 L CB 1.051 42.875 42.059 -0.393 0.000 1.221 155 L HN 0.545 nan 8.230 nan 0.000 0.418 156 K N 6.711 127.140 120.400 0.048 0.000 2.485 156 K HA 0.087 4.407 4.320 -0.000 0.000 0.277 156 K C -1.516 175.208 176.600 0.205 0.000 0.990 156 K CA -0.769 55.586 56.287 0.113 0.000 0.994 156 K CB 0.398 32.959 32.500 0.102 0.000 0.906 156 K HN 0.489 nan 8.250 nan 0.000 0.488 157 P HA -0.156 nan 4.420 nan 0.000 0.220 157 P C 0.953 178.303 177.300 0.083 0.000 1.148 157 P CA 1.248 64.471 63.100 0.205 0.000 0.803 157 P CB 0.169 31.936 31.700 0.113 0.000 0.782 158 G N 0.246 109.087 108.800 0.068 0.000 2.848 158 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.208 158 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.208 158 G C 0.499 175.355 174.900 -0.073 0.000 1.152 158 G CA -0.471 44.612 45.100 -0.027 0.000 0.789 158 G HN 0.311 nan 8.290 nan 0.000 0.531 159 F N 0.227 120.170 119.950 -0.012 0.000 2.657 159 F HA 0.267 4.794 4.527 -0.000 0.000 0.354 159 F C 0.268 176.053 175.800 -0.024 0.000 1.148 159 F CA -1.162 56.822 58.000 -0.026 0.000 1.368 159 F CB 0.566 39.525 39.000 -0.068 0.000 1.036 159 F HN -0.149 nan 8.300 nan 0.000 0.619 160 E N 2.799 123.054 120.200 0.092 0.000 2.194 160 E HA 0.049 4.399 4.350 -0.000 0.000 0.284 160 E C 0.729 177.296 176.600 -0.055 0.000 1.035 160 E CA -0.124 56.266 56.400 -0.017 0.000 0.836 160 E CB 1.032 30.810 29.700 0.130 0.000 1.070 160 E HN 0.865 nan 8.360 nan 0.000 0.401 161 N N 3.195 121.784 118.700 -0.185 0.000 2.157 161 N HA -0.246 4.494 4.740 -0.000 0.000 0.198 161 N C 1.506 176.874 175.510 -0.236 0.000 0.987 161 N CA 2.425 55.395 53.050 -0.134 0.000 0.899 161 N CB -0.361 38.036 38.487 -0.150 0.000 1.077 161 N HN 0.565 nan 8.380 nan 0.000 0.586 162 G N -1.096 107.281 108.800 -0.704 0.000 2.882 162 G HA2 0.006 3.966 3.960 -0.000 0.000 0.206 162 G HA3 0.006 3.966 3.960 -0.000 0.000 0.206 162 G C 0.150 174.630 174.900 -0.700 0.000 1.155 162 G CA 0.137 44.657 45.100 -0.966 0.000 0.800 162 G HN 0.283 nan 8.290 nan 0.000 0.524 163 S N 0.545 116.013 115.700 -0.388 0.000 2.592 163 S HA 0.233 4.703 4.470 -0.000 0.000 0.271 163 S C 0.243 174.807 174.600 -0.059 0.000 1.326 163 S CA -0.596 57.545 58.200 -0.099 0.000 1.024 163 S CB 0.804 64.009 63.200 0.008 0.000 0.921 163 S HN 0.284 nan 8.310 nan 0.000 0.527 164 N N 2.549 121.232 118.700 -0.029 0.000 2.529 164 N HA 0.175 4.915 4.740 -0.000 0.000 0.278 164 N C -0.661 174.796 175.510 -0.087 0.000 1.146 164 N CA -0.319 52.708 53.050 -0.039 0.000 0.980 164 N CB 0.744 39.218 38.487 -0.022 0.000 1.124 164 N HN 0.479 nan 8.380 nan 0.000 0.458 165 Q N 1.247 120.995 119.800 -0.087 0.000 2.290 165 Q HA 0.442 4.782 4.340 -0.000 0.000 0.259 165 Q C 0.031 176.075 176.000 0.074 0.000 0.941 165 Q CA -0.785 54.919 55.803 -0.164 0.000 0.912 165 Q CB 1.630 30.146 28.738 -0.370 0.000 1.244 165 Q HN 0.438 nan 8.270 nan 0.000 0.441 166 V N 0.238 120.160 119.914 0.012 0.000 3.074 166 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 166 V C -0.919 175.321 176.094 0.243 0.000 1.117 166 V CA -1.079 61.282 62.300 0.101 0.000 1.014 166 V CB 2.216 33.986 31.823 -0.089 0.000 1.057 166 V HN 0.703 nan 8.190 nan 0.000 0.438 167 L N 0.318 121.688 121.223 0.245 0.000 2.710 167 L HA 1.021 5.361 4.340 -0.000 0.000 0.260 167 L C -0.708 176.266 176.870 0.174 0.000 0.993 167 L CA -0.183 54.822 54.840 0.276 0.000 0.877 167 L CB 1.622 43.867 42.059 0.309 0.000 1.461 167 L HN 1.379 nan 8.230 nan 0.000 0.413 168 S N 0.662 116.458 115.700 0.161 0.000 2.543 168 S HA 0.936 5.406 4.470 -0.000 0.000 0.274 168 S C -1.082 173.573 174.600 0.092 0.000 1.149 168 S CA -0.484 57.716 58.200 -0.001 0.000 0.866 168 S CB 1.520 64.733 63.200 0.023 0.000 1.111 168 S HN 1.963 nan 8.310 nan 0.000 0.457 169 F N -1.460 118.566 119.950 0.127 0.000 2.719 169 F HA 0.780 5.307 4.527 -0.000 0.000 0.309 169 F C -1.212 174.689 175.800 0.169 0.000 1.138 169 F CA -1.079 56.991 58.000 0.117 0.000 0.943 169 F CB 0.621 39.672 39.000 0.085 0.000 1.304 169 F HN 0.632 nan 8.300 nan 0.000 0.445 170 E N 1.058 121.528 120.200 0.450 0.000 2.204 170 E HA 0.533 4.883 4.350 -0.000 0.000 0.276 170 E C -1.628 175.271 176.600 0.499 0.000 0.974 170 E CA -0.827 55.791 56.400 0.363 0.000 0.815 170 E CB 2.164 31.958 29.700 0.156 0.000 1.119 170 E HN 0.621 nan 8.360 nan 0.000 0.393 171 Y N -0.750 119.669 120.300 0.198 0.000 2.638 171 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 171 Y C -1.210 174.707 175.900 0.028 0.000 1.084 171 Y CA -1.760 56.402 58.100 0.102 0.000 1.068 171 Y CB 0.830 39.383 38.460 0.153 0.000 1.294 171 Y HN 0.269 nan 8.280 nan 0.000 0.480 172 N N 2.413 121.090 118.700 -0.037 0.000 2.621 172 N HA 0.427 5.167 4.740 -0.000 0.000 0.237 172 N C -3.033 172.439 175.510 -0.065 0.000 0.997 172 N CA -1.657 51.325 53.050 -0.114 0.000 0.918 172 N CB 1.201 39.646 38.487 -0.071 0.000 1.122 172 N HN 0.317 nan 8.380 nan 0.000 0.510 173 P HA -0.016 nan 4.420 nan 0.000 0.262 173 P C -0.415 176.922 177.300 0.062 0.000 1.182 173 P CA 0.077 63.194 63.100 0.030 0.000 0.761 173 P CB 0.540 32.216 31.700 -0.040 0.000 0.795 174 I N 2.899 123.550 120.570 0.136 0.000 2.395 174 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 174 I C 1.545 177.739 176.117 0.128 0.000 1.023 174 I CA -0.128 61.260 61.300 0.146 0.000 1.350 174 I CB -0.474 37.670 38.000 0.240 0.000 1.409 174 I HN 0.684 nan 8.210 nan 0.000 0.507 175 G N 7.128 115.983 108.800 0.092 0.000 2.395 175 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.300 175 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.300 175 G C 0.588 175.527 174.900 0.066 0.000 0.998 175 G CA 0.389 45.536 45.100 0.078 0.000 1.046 175 G HN 0.815 nan 8.290 nan 0.000 0.513 176 N N -1.572 117.156 118.700 0.048 0.000 2.721 176 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 176 N C 0.230 175.766 175.510 0.044 0.000 1.072 176 N CA 1.954 55.026 53.050 0.037 0.000 0.710 176 N CB -0.335 38.171 38.487 0.032 0.000 0.993 176 N HN 0.725 nan 8.380 nan 0.000 0.547 177 K N 0.069 120.502 120.400 0.056 0.000 2.328 177 K HA 0.727 5.047 4.320 -0.000 0.000 0.246 177 K C -0.031 176.600 176.600 0.052 0.000 0.955 177 K CA -0.712 55.601 56.287 0.044 0.000 0.817 177 K CB 2.718 35.248 32.500 0.050 0.000 1.208 177 K HN -0.086 nan 8.250 nan 0.000 0.432 178 V N 2.448 122.381 119.914 0.031 0.000 2.760 178 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 178 V C -0.374 175.710 176.094 -0.017 0.000 1.077 178 V CA -0.891 61.449 62.300 0.067 0.000 0.910 178 V CB 2.109 33.980 31.823 0.079 0.000 1.008 178 V HN 0.609 nan 8.190 nan 0.000 0.424 179 I N 3.789 124.335 120.570 -0.041 0.000 2.362 179 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 179 I C -0.567 175.477 176.117 -0.122 0.000 0.994 179 I CA -0.870 60.364 61.300 -0.110 0.000 1.158 179 I CB 2.040 39.935 38.000 -0.174 0.000 1.315 179 I HN 0.329 nan 8.210 nan 0.000 0.451 180 V N 8.488 128.283 119.914 -0.199 0.000 2.368 180 V HA 0.212 4.332 4.120 -0.000 0.000 0.266 180 V C -1.855 173.918 176.094 -0.534 0.000 1.045 180 V CA -1.534 60.505 62.300 -0.435 0.000 0.899 180 V CB 0.875 32.323 31.823 -0.626 0.000 1.006 180 V HN 0.593 nan 8.190 nan 0.000 0.470 181 P HA 0.124 nan 4.420 nan 0.000 0.241 181 P C 0.180 177.341 177.300 -0.232 0.000 1.760 181 P CA 0.042 62.950 63.100 -0.320 0.000 1.081 181 P CB 0.037 31.427 31.700 -0.518 0.000 1.975 182 F N 1.127 121.078 119.950 0.002 0.000 2.569 182 F HA 0.167 4.694 4.527 -0.000 0.000 0.295 182 F C 1.879 177.640 175.800 -0.066 0.000 1.115 182 F CA -0.303 57.724 58.000 0.045 0.000 1.450 182 F CB -0.961 38.155 39.000 0.194 0.000 1.107 182 F HN 0.161 nan 8.300 nan 0.000 0.563 183 A N 0.430 123.332 122.820 0.135 0.000 2.483 183 A HA 0.198 4.517 4.320 -0.000 0.000 0.238 183 A C 0.064 177.507 177.584 -0.235 0.000 1.070 183 A CA -0.019 52.004 52.037 -0.023 0.000 0.770 183 A CB -0.169 18.863 19.000 0.054 0.000 1.008 183 A HN 0.343 nan 8.150 nan 0.000 0.497 184 H N 0.647 119.691 119.070 -0.044 0.000 2.676 184 H HA 0.297 4.853 4.556 -0.000 0.000 0.352 184 H C -0.035 175.285 175.328 -0.013 0.000 1.193 184 H CA -0.648 55.386 56.048 -0.023 0.000 1.243 184 H CB 0.914 30.659 29.762 -0.029 0.000 1.751 184 H HN 0.864 nan 8.280 nan 0.000 0.567 185 E N 1.615 121.917 120.200 0.171 0.000 2.404 185 E HA 0.078 4.428 4.350 -0.000 0.000 0.261 185 E C 0.057 176.773 176.600 0.194 0.000 1.074 185 E CA -0.239 56.233 56.400 0.120 0.000 0.917 185 E CB 0.904 30.663 29.700 0.099 0.000 0.965 185 E HN 0.372 nan 8.360 nan 0.000 0.433 186 I N 1.995 122.693 120.570 0.213 0.000 2.836 186 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 186 I C 0.591 176.855 176.117 0.245 0.000 1.174 186 I CA 0.037 61.545 61.300 0.346 0.000 1.405 186 I CB -0.017 38.189 38.000 0.344 0.000 1.385 186 I HN 0.606 nan 8.210 nan 0.000 0.594 187 N N 1.801 120.616 118.700 0.192 0.000 2.509 187 N HA 0.257 4.997 4.740 -0.000 0.000 0.280 187 N C -0.281 175.191 175.510 -0.062 0.000 1.306 187 N CA -0.795 52.161 53.050 -0.157 0.000 0.782 187 N CB 0.904 39.224 38.487 -0.279 0.000 1.493 187 N HN 0.375 nan 8.380 nan 0.000 0.498 188 D N -0.804 119.535 120.400 -0.101 0.000 2.178 188 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 188 D C 1.474 177.751 176.300 -0.038 0.000 0.974 188 D CA 2.102 56.105 54.000 0.004 0.000 0.841 188 D CB -0.334 40.471 40.800 0.008 0.000 0.953 188 D HN 0.823 nan 8.370 nan 0.000 0.478 189 T N -2.060 112.421 114.554 -0.121 0.000 2.867 189 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 189 T C 1.833 176.454 174.700 -0.132 0.000 1.057 189 T CA 1.730 63.752 62.100 -0.129 0.000 1.136 189 T CB -0.088 68.675 68.868 -0.175 0.000 0.874 189 T HN 0.248 nan 8.240 nan 0.000 0.466 190 G N 0.878 109.553 108.800 -0.208 0.000 2.176 190 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.253 190 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.253 190 G C -0.107 174.671 174.900 -0.204 0.000 0.979 190 G CA 0.211 45.251 45.100 -0.099 0.000 0.641 190 G HN 0.665 nan 8.290 nan 0.000 0.530 191 L N 0.040 120.983 121.223 -0.467 0.000 2.329 191 L HA 0.721 5.061 4.340 -0.000 0.000 0.279 191 L C -0.340 176.121 176.870 -0.681 0.000 1.014 191 L CA -1.308 53.332 54.840 -0.333 0.000 0.814 191 L CB 1.440 43.392 42.059 -0.180 0.000 1.257 191 L HN 0.097 nan 8.230 nan 0.000 0.424 192 Y N 0.649 120.910 120.300 -0.066 0.000 2.446 192 Y HA 0.400 4.950 4.550 -0.000 0.000 0.345 192 Y C -0.131 175.655 175.900 -0.190 0.000 0.984 192 Y CA -0.888 57.079 58.100 -0.221 0.000 1.058 192 Y CB 1.818 40.112 38.460 -0.276 0.000 1.220 192 Y HN 0.460 nan 8.280 nan 0.000 0.455 193 E N 2.079 122.138 120.200 -0.234 0.000 2.175 193 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 193 E C -1.607 174.915 176.600 -0.130 0.000 0.969 193 E CA -0.722 55.621 56.400 -0.095 0.000 0.796 193 E CB 1.395 31.026 29.700 -0.115 0.000 1.104 193 E HN 0.489 nan 8.360 nan 0.000 0.395 194 Y N 0.850 121.176 120.300 0.044 0.000 2.468 194 Y HA 0.364 4.914 4.550 -0.000 0.000 0.342 194 Y C -0.279 175.650 175.900 0.049 0.000 1.021 194 Y CA -0.890 57.288 58.100 0.130 0.000 1.079 194 Y CB 1.842 40.394 38.460 0.154 0.000 1.226 194 Y HN 0.406 nan 8.280 nan 0.000 0.460 195 D N 1.798 122.348 120.400 0.250 0.000 2.445 195 D HA 0.397 5.037 4.640 -0.000 0.000 0.236 195 D C -1.993 174.385 176.300 0.129 0.000 1.315 195 D CA -0.009 54.090 54.000 0.164 0.000 0.924 195 D CB 0.846 41.724 40.800 0.129 0.000 1.447 195 D HN 0.373 nan 8.370 nan 0.000 0.532 196 V N 2.574 122.533 119.914 0.074 0.000 3.077 196 V HA 0.796 4.916 4.120 -0.000 0.000 0.299 196 V C -1.450 174.601 176.094 -0.073 0.000 1.276 196 V CA -0.527 61.785 62.300 0.020 0.000 0.993 196 V CB 2.156 34.052 31.823 0.122 0.000 1.076 196 V HN 0.343 nan 8.190 nan 0.000 0.434 197 V N 2.656 122.529 119.914 -0.069 0.000 2.823 197 V HA 1.103 5.223 4.120 -0.000 0.000 0.312 197 V C -0.276 175.813 176.094 -0.009 0.000 1.072 197 V CA -0.164 62.081 62.300 -0.092 0.000 0.937 197 V CB 1.369 33.131 31.823 -0.102 0.000 1.013 197 V HN 2.066 nan 8.190 nan 0.000 0.430 198 A N 2.870 125.709 122.820 0.031 0.000 2.515 198 A HA 0.838 5.158 4.320 -0.000 0.000 0.298 198 A C -1.884 175.751 177.584 0.084 0.000 1.059 198 A CA -0.621 51.450 52.037 0.056 0.000 0.698 198 A CB 1.918 20.969 19.000 0.085 0.000 1.289 198 A HN 1.675 nan 8.150 nan 0.000 0.404 199 Y N 1.651 121.907 120.300 -0.073 0.000 2.338 199 Y HA 0.622 5.172 4.550 -0.000 0.000 0.333 199 Y C -1.398 174.422 175.900 -0.133 0.000 0.968 199 Y CA -0.804 57.214 58.100 -0.137 0.000 1.123 199 Y CB 1.868 40.269 38.460 -0.097 0.000 1.165 199 Y HN 0.555 nan 8.280 nan 0.000 0.452 200 V N 6.520 126.227 119.914 -0.345 0.000 2.569 200 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 200 V C -1.041 174.908 176.094 -0.243 0.000 1.044 200 V CA -0.789 61.424 62.300 -0.144 0.000 0.874 200 V CB 1.665 33.457 31.823 -0.052 0.000 1.002 200 V HN 0.833 nan 8.190 nan 0.000 0.424 201 D N 1.620 121.956 120.400 -0.108 0.000 2.442 201 D HA 0.548 5.188 4.640 -0.000 0.000 0.254 201 D C 0.280 176.581 176.300 0.002 0.000 1.069 201 D CA -0.564 53.382 54.000 -0.091 0.000 1.017 201 D CB 1.522 42.312 40.800 -0.016 0.000 1.172 201 D HN 0.477 nan 8.370 nan 0.000 0.561 202 S N -2.097 113.615 115.700 0.019 0.000 3.682 202 S HA -0.031 4.439 4.470 -0.000 0.000 0.354 202 S C 0.060 174.706 174.600 0.077 0.000 1.034 202 S CA 0.583 58.811 58.200 0.046 0.000 1.084 202 S CB -2.518 60.699 63.200 0.029 0.000 0.903 202 S HN 1.136 nan 8.310 nan 0.000 0.470 203 V N -2.180 117.814 119.914 0.134 0.000 2.823 203 V HA 0.674 4.793 4.120 -0.000 0.000 0.312 203 V C -0.007 176.220 176.094 0.222 0.000 1.072 203 V CA -1.210 61.186 62.300 0.159 0.000 0.937 203 V CB 1.803 33.721 31.823 0.158 0.000 1.013 203 V HN 0.319 nan 8.190 nan 0.000 0.430 204 Q N 1.801 121.668 119.800 0.112 0.000 2.306 204 Q HA 0.446 4.786 4.340 -0.000 0.000 0.241 204 Q C -0.901 175.034 176.000 -0.109 0.000 0.948 204 Q CA -0.481 55.355 55.803 0.054 0.000 0.886 204 Q CB 1.723 30.473 28.738 0.020 0.000 1.227 204 Q HN 0.759 nan 8.270 nan 0.000 0.457 205 F N 2.007 121.673 119.950 -0.474 0.000 2.471 205 F HA 0.052 4.579 4.527 0.000 0.000 0.353 205 F C 0.009 175.536 175.800 -0.454 0.000 1.113 205 F CA 0.022 57.640 58.000 -0.637 0.000 1.262 205 F CB 0.697 39.335 39.000 -0.604 0.000 1.146 205 F HN 0.383 nan 8.300 nan 0.000 0.578 206 D N 4.218 123.755 120.400 -1.438 0.000 2.405 206 D HA 0.218 4.858 4.640 -0.000 0.000 0.264 206 D C 1.034 176.283 176.300 -1.752 0.000 1.240 206 D CA 0.077 53.284 54.000 -1.322 0.000 0.893 206 D CB 0.774 40.932 40.800 -1.070 0.000 1.198 206 D HN 0.727 nan 8.370 nan 0.000 0.514 207 G N 1.889 109.838 108.800 -1.418 0.000 2.476 207 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 207 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 207 G C 1.150 175.786 174.900 -0.440 0.000 1.164 207 G CA 0.999 45.608 45.100 -0.818 0.000 0.768 207 G HN 0.536 nan 8.290 nan 0.000 0.560 208 E N -0.125 119.853 120.200 -0.369 0.000 2.110 208 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 208 E C 2.377 178.831 176.600 -0.243 0.000 0.988 208 E CA 1.229 57.495 56.400 -0.222 0.000 0.804 208 E CB -0.233 29.366 29.700 -0.169 0.000 0.745 208 E HN 0.630 nan 8.360 nan 0.000 0.458 209 Q N -0.803 118.752 119.800 -0.408 0.000 2.119 209 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 209 Q C 1.731 177.612 176.000 -0.199 0.000 0.972 209 Q CA 1.218 56.843 55.803 -0.297 0.000 0.847 209 Q CB -0.013 28.495 28.738 -0.385 0.000 0.903 209 Q HN 0.292 nan 8.270 nan 0.000 0.433 210 F N 1.184 120.878 119.950 -0.426 0.000 2.206 210 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 210 F C 2.042 177.718 175.800 -0.207 0.000 1.090 210 F CA 0.893 58.504 58.000 -0.648 0.000 1.323 210 F CB -0.702 37.856 39.000 -0.737 0.000 1.028 210 F HN 0.156 nan 8.300 nan 0.000 0.492 211 E N 0.191 120.442 120.200 0.085 0.000 2.051 211 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 211 E C 2.143 178.806 176.600 0.105 0.000 0.991 211 E CA 1.419 57.925 56.400 0.177 0.000 0.799 211 E CB -0.346 29.436 29.700 0.137 0.000 0.748 211 E HN 0.487 nan 8.360 nan 0.000 0.449 212 E N 0.228 120.451 120.200 0.039 0.000 2.085 212 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 212 E C 1.884 178.509 176.600 0.042 0.000 0.994 212 E CA 0.961 57.367 56.400 0.010 0.000 0.801 212 E CB -0.123 29.571 29.700 -0.010 0.000 0.743 212 E HN 0.159 nan 8.360 nan 0.000 0.453 213 F N 0.529 120.482 119.950 0.004 0.000 2.113 213 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 213 F C 2.210 178.072 175.800 0.103 0.000 1.103 213 F CA 1.135 59.166 58.000 0.053 0.000 1.248 213 F CB -0.265 38.784 39.000 0.081 0.000 0.999 213 F HN -0.098 nan 8.300 nan 0.000 0.475 214 V N -0.052 120.119 119.914 0.428 0.000 2.407 214 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 214 V C 2.180 178.401 176.094 0.212 0.000 1.055 214 V CA 2.042 64.585 62.300 0.406 0.000 1.049 214 V CB -0.789 31.360 31.823 0.543 0.000 0.662 214 V HN 0.366 nan 8.190 nan 0.000 0.455 215 Q N 0.427 120.255 119.800 0.047 0.000 2.170 215 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 215 Q C 2.373 178.329 176.000 -0.072 0.000 0.976 215 Q CA 1.850 57.560 55.803 -0.154 0.000 0.858 215 Q CB -0.290 28.298 28.738 -0.251 0.000 0.907 215 Q HN 0.796 nan 8.270 nan 0.000 0.433 216 S N -0.155 115.516 115.700 -0.048 0.000 2.522 216 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 216 S C 0.784 175.369 174.600 -0.024 0.000 0.986 216 S CA -0.116 58.046 58.200 -0.064 0.000 0.929 216 S CB -0.204 62.909 63.200 -0.144 0.000 0.769 216 S HN 0.158 nan 8.310 nan 0.000 0.529 217 L N 2.289 123.525 121.223 0.023 0.000 2.380 217 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 217 L C -0.079 176.824 176.870 0.055 0.000 1.138 217 L CA -0.442 54.428 54.840 0.050 0.000 0.832 217 L CB 0.437 42.556 42.059 0.100 0.000 1.124 217 L HN 0.229 nan 8.230 nan 0.000 0.454 218 I N 4.459 125.058 120.570 0.048 0.000 2.355 218 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 218 I C 0.263 176.398 176.117 0.031 0.000 0.999 218 I CA -0.321 61.002 61.300 0.039 0.000 1.163 218 I CB 1.452 39.468 38.000 0.026 0.000 1.316 218 I HN 0.474 nan 8.210 nan 0.000 0.454 219 L N 7.023 128.272 121.223 0.044 0.000 2.439 219 L HA 0.430 4.770 4.340 -0.000 0.000 0.259 219 L C -1.961 174.884 176.870 -0.042 0.000 1.129 219 L CA -1.668 53.188 54.840 0.027 0.000 0.803 219 L CB 0.221 42.352 42.059 0.120 0.000 1.161 219 L HN 0.304 nan 8.230 nan 0.000 0.462 220 P HA 0.072 nan 4.420 nan 0.000 0.271 220 P C -0.781 176.417 177.300 -0.170 0.000 1.218 220 P CA -0.191 62.742 63.100 -0.278 0.000 0.780 220 P CB 0.936 32.249 31.700 -0.645 0.000 0.901 221 S N 0.581 116.080 115.700 -0.334 0.000 2.554 221 S HA 0.268 4.738 4.470 -0.000 0.000 0.278 221 S C 1.091 175.295 174.600 -0.659 0.000 1.242 221 S CA -0.095 57.821 58.200 -0.475 0.000 1.051 221 S CB 0.265 63.037 63.200 -0.714 0.000 0.986 221 S HN 0.443 nan 8.310 nan 0.000 0.502 222 S N 3.410 118.892 115.700 -0.363 0.000 2.556 222 S HA 0.180 4.650 4.470 -0.000 0.000 0.216 222 S C 0.393 174.811 174.600 -0.305 0.000 0.970 222 S CA -0.132 57.902 58.200 -0.277 0.000 0.912 222 S CB -0.854 62.155 63.200 -0.318 0.000 0.790 222 S HN 0.904 nan 8.310 nan 0.000 0.504 223 F N 0.109 119.997 119.950 -0.103 0.000 2.973 223 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 223 F C 0.666 176.354 175.800 -0.187 0.000 0.737 223 F CA 0.294 58.224 58.000 -0.117 0.000 1.151 223 F CB -2.125 36.825 39.000 -0.083 0.000 1.440 223 F HN 0.212 nan 8.300 nan 0.000 0.367 224 K N 1.048 121.318 120.400 -0.217 0.000 2.202 224 K HA 0.124 4.444 4.320 -0.000 0.000 0.264 224 K C 1.395 177.906 176.600 -0.147 0.000 1.010 224 K CA 0.122 56.226 56.287 -0.305 0.000 0.940 224 K CB 0.470 32.527 32.500 -0.739 0.000 0.983 224 K HN 0.344 nan 8.250 nan 0.000 0.475 225 N N 0.758 119.403 118.700 -0.093 0.000 2.007 225 N HA -0.208 4.532 4.740 -0.000 0.000 0.197 225 N C 0.911 176.417 175.510 -0.008 0.000 1.050 225 N CA 1.833 54.865 53.050 -0.029 0.000 0.856 225 N CB 0.054 38.533 38.487 -0.014 0.000 1.050 225 N HN 0.538 nan 8.380 nan 0.000 0.423 226 S N 0.339 116.043 115.700 0.007 0.000 2.743 226 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 226 S C -0.032 174.622 174.600 0.089 0.000 0.950 226 S CA -0.622 57.609 58.200 0.052 0.000 0.976 226 S CB -0.590 62.657 63.200 0.079 0.000 0.779 226 S HN 0.449 nan 8.310 nan 0.000 0.487 227 E N 1.901 122.134 120.200 0.055 0.000 2.392 227 E HA 0.237 4.587 4.350 -0.000 0.000 0.264 227 E C -0.287 176.380 176.600 0.111 0.000 1.024 227 E CA -0.541 55.933 56.400 0.123 0.000 0.903 227 E CB 0.296 30.023 29.700 0.046 0.000 0.963 227 E HN 0.617 nan 8.360 nan 0.000 0.432 228 K N 0.645 121.131 120.400 0.143 0.000 2.469 228 K HA 0.506 4.826 4.320 -0.000 0.000 0.254 228 K C -1.312 175.364 176.600 0.127 0.000 0.939 228 K CA -1.072 55.281 56.287 0.110 0.000 0.812 228 K CB 2.044 34.602 32.500 0.096 0.000 1.301 228 K HN 0.313 nan 8.250 nan 0.000 0.433 229 V N 3.249 123.228 119.914 0.109 0.000 2.407 229 V HA 0.285 4.405 4.120 -0.000 0.000 0.278 229 V C -0.686 175.475 176.094 0.111 0.000 1.037 229 V CA -0.785 61.593 62.300 0.130 0.000 0.900 229 V CB 0.951 32.845 31.823 0.118 0.000 0.983 229 V HN 0.563 nan 8.190 nan 0.000 0.459 230 L N 5.139 126.441 121.223 0.131 0.000 2.334 230 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 230 L C -0.663 176.221 176.870 0.023 0.000 1.013 230 L CA -0.462 54.395 54.840 0.027 0.000 0.816 230 L CB 1.424 43.455 42.059 -0.048 0.000 1.278 230 L HN 0.628 nan 8.230 nan 0.000 0.431 231 Y N 2.317 122.473 120.300 -0.241 0.000 2.331 231 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 231 Y C -1.396 174.226 175.900 -0.463 0.000 0.992 231 Y CA -0.786 57.187 58.100 -0.211 0.000 1.121 231 Y CB 0.791 39.187 38.460 -0.106 0.000 1.184 231 Y HN 0.443 nan 8.280 nan 0.000 0.469 232 Y N 4.592 124.275 120.300 -1.029 0.000 2.393 232 Y HA 0.368 4.918 4.550 -0.000 0.000 0.341 232 Y C -0.008 175.348 175.900 -0.906 0.000 0.988 232 Y CA -0.866 56.660 58.100 -0.957 0.000 1.078 232 Y CB 1.533 39.260 38.460 -1.222 0.000 1.203 232 Y HN 0.619 nan 8.280 nan 0.000 0.453 233 N N 3.268 121.745 118.700 -0.371 0.000 2.750 233 N HA 0.180 4.919 4.740 -0.000 0.000 0.253 233 N C -1.385 174.139 175.510 0.024 0.000 1.408 233 N CA -0.225 52.750 53.050 -0.124 0.000 0.780 233 N CB 0.498 38.948 38.487 -0.061 0.000 1.191 233 N HN 0.820 nan 8.380 nan 0.000 0.511 234 E N 0.398 120.655 120.200 0.096 0.000 2.249 234 E HA 0.833 5.183 4.350 -0.000 0.000 0.263 234 E C -0.898 175.759 176.600 0.096 0.000 0.950 234 E CA -1.268 55.198 56.400 0.111 0.000 0.827 234 E CB 1.955 31.747 29.700 0.153 0.000 1.220 234 E HN 0.396 nan 8.360 nan 0.000 0.411 235 A N 1.173 124.026 122.820 0.056 0.000 2.408 235 A HA 0.533 4.853 4.320 -0.000 0.000 0.295 235 A C -0.453 177.132 177.584 0.002 0.000 1.040 235 A CA -0.663 51.384 52.037 0.017 0.000 0.707 235 A CB 1.221 20.224 19.000 0.004 0.000 1.235 235 A HN 0.581 nan 8.150 nan 0.000 0.418 236 S N 1.965 117.654 115.700 -0.020 0.000 2.713 236 S HA 0.772 5.242 4.470 -0.000 0.000 0.296 236 S C 1.630 176.208 174.600 -0.038 0.000 1.114 236 S CA 0.325 58.508 58.200 -0.029 0.000 0.997 236 S CB 0.673 63.845 63.200 -0.047 0.000 1.249 236 S HN 1.560 nan 8.310 nan 0.000 0.534 237 K N 1.098 121.474 120.400 -0.040 0.000 2.001 237 K HA -0.171 4.149 4.320 -0.000 0.000 0.223 237 K C 1.473 178.044 176.600 -0.048 0.000 1.055 237 K CA 2.482 58.746 56.287 -0.040 0.000 0.965 237 K CB -1.788 30.688 32.500 -0.040 0.000 0.730 237 K HN 0.745 nan 8.250 nan 0.000 0.449 238 N N 0.003 118.666 118.700 -0.063 0.000 2.184 238 N HA 0.098 4.838 4.740 -0.000 0.000 0.206 238 N C -0.526 174.923 175.510 -0.102 0.000 1.151 238 N CA 0.081 53.085 53.050 -0.077 0.000 0.878 238 N CB 0.871 39.311 38.487 -0.079 0.000 1.014 238 N HN 0.507 nan 8.380 nan 0.000 0.512 239 K N 0.360 120.705 120.400 -0.092 0.000 2.267 239 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 239 K C -0.586 175.976 176.600 -0.064 0.000 0.954 239 K CA -0.517 55.715 56.287 -0.092 0.000 0.824 239 K CB 2.155 34.592 32.500 -0.105 0.000 1.167 239 K HN -0.245 nan 8.250 nan 0.000 0.431 240 S N 1.816 117.496 115.700 -0.033 0.000 2.473 240 S HA 0.518 4.988 4.470 -0.000 0.000 0.307 240 S C -0.899 173.801 174.600 0.167 0.000 1.094 240 S CA -0.796 57.398 58.200 -0.011 0.000 1.070 240 S CB 0.779 63.754 63.200 -0.374 0.000 1.019 240 S HN 0.403 nan 8.310 nan 0.000 0.480 241 M N 3.538 123.262 119.600 0.208 0.000 2.197 241 M HA 0.540 5.020 4.480 -0.000 0.000 0.301 241 M C -1.136 175.414 176.300 0.417 0.000 0.987 241 M CA 0.043 55.518 55.300 0.291 0.000 0.921 241 M CB 1.505 34.228 32.600 0.206 0.000 1.569 241 M HN 0.459 nan 8.290 nan 0.000 0.431 242 I N 4.972 125.842 120.570 0.500 0.000 2.448 242 I HA 0.518 4.688 4.170 -0.000 0.000 0.281 242 I C -1.321 175.118 176.117 0.536 0.000 1.027 242 I CA -0.712 60.830 61.300 0.403 0.000 1.111 242 I CB 0.678 38.941 38.000 0.439 0.000 1.236 242 I HN 0.736 nan 8.210 nan 0.000 0.452 243 Y N 3.987 124.431 120.300 0.241 0.000 2.725 243 Y HA 0.672 5.221 4.550 -0.000 0.000 0.333 243 Y C -1.578 174.521 175.900 0.332 0.000 1.242 243 Y CA -1.491 56.795 58.100 0.310 0.000 1.059 243 Y CB 1.201 39.835 38.460 0.290 0.000 1.306 243 Y HN 0.163 nan 8.280 nan 0.000 0.454 244 K N 0.955 121.627 120.400 0.452 0.000 2.267 244 K HA 0.936 5.255 4.320 -0.000 0.000 0.246 244 K C -1.363 175.522 176.600 0.475 0.000 0.954 244 K CA -1.042 55.470 56.287 0.374 0.000 0.824 244 K CB 2.356 35.048 32.500 0.321 0.000 1.167 244 K HN 0.955 nan 8.250 nan 0.000 0.431 245 A N 1.635 124.707 122.820 0.419 0.000 2.539 245 A HA 0.584 4.904 4.320 -0.000 0.000 0.296 245 A C -1.935 175.825 177.584 0.293 0.000 1.073 245 A CA -0.701 51.568 52.037 0.387 0.000 0.700 245 A CB 1.250 20.507 19.000 0.428 0.000 1.296 245 A HN 0.551 nan 8.150 nan 0.000 0.405 246 L N 1.036 122.407 121.223 0.246 0.000 2.275 246 L HA 0.673 5.013 4.340 -0.000 0.000 0.288 246 L C -0.240 176.724 176.870 0.157 0.000 1.046 246 L CA 0.421 55.390 54.840 0.216 0.000 0.805 246 L CB 0.901 43.105 42.059 0.241 0.000 1.193 246 L HN 0.752 nan 8.230 nan 0.000 0.426 247 E N 5.087 125.398 120.200 0.184 0.000 2.317 247 E HA 0.662 5.012 4.350 -0.000 0.000 0.270 247 E C -1.558 175.155 176.600 0.188 0.000 0.885 247 E CA -0.539 55.916 56.400 0.090 0.000 0.760 247 E CB 2.386 32.157 29.700 0.118 0.000 1.227 247 E HN 0.496 nan 8.360 nan 0.000 0.434 248 F N -2.089 117.924 119.950 0.105 0.000 2.877 248 F HA 0.626 5.153 4.527 0.000 0.000 0.319 248 F C -1.129 174.761 175.800 0.150 0.000 1.174 248 F CA -0.847 57.189 58.000 0.061 0.000 0.903 248 F CB 1.328 40.294 39.000 -0.057 0.000 1.357 248 F HN 0.169 nan 8.300 nan 0.000 0.472 249 T N 0.509 115.291 114.554 0.381 0.000 2.893 249 T HA 0.739 5.089 4.350 -0.000 0.000 0.291 249 T C -1.010 173.918 174.700 0.381 0.000 1.028 249 T CA -0.464 61.839 62.100 0.337 0.000 0.995 249 T CB 1.828 70.823 68.868 0.213 0.000 1.051 249 T HN 0.976 nan 8.240 nan 0.000 0.470 250 T N -0.017 114.795 114.554 0.430 0.000 2.933 250 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 250 T C -0.774 174.131 174.700 0.341 0.000 1.092 250 T CA -1.016 61.314 62.100 0.383 0.000 1.008 250 T CB 1.687 70.853 68.868 0.497 0.000 1.102 250 T HN 0.311 nan 8.240 nan 0.000 0.469 251 E N 1.944 122.281 120.200 0.228 0.000 2.392 251 E HA 0.373 4.722 4.350 -0.000 0.000 0.264 251 E C 0.815 177.527 176.600 0.188 0.000 1.024 251 E CA 0.232 56.722 56.400 0.150 0.000 0.903 251 E CB 0.688 30.448 29.700 0.099 0.000 0.963 251 E HN 1.016 nan 8.360 nan 0.000 0.432 252 S N 1.639 117.359 115.700 0.033 0.000 2.515 252 S HA 0.195 4.665 4.470 -0.000 0.000 0.285 252 S C 1.161 175.814 174.600 0.090 0.000 1.265 252 S CA 0.497 58.674 58.200 -0.039 0.000 1.079 252 S CB 0.005 63.057 63.200 -0.246 0.000 0.877 252 S HN 0.579 nan 8.310 nan 0.000 0.493 253 S N 1.022 116.854 115.700 0.220 0.000 2.446 253 S HA 0.275 4.745 4.470 -0.000 0.000 0.225 253 S C 1.750 176.405 174.600 0.091 0.000 1.016 253 S CA 1.392 59.682 58.200 0.149 0.000 0.943 253 S CB -0.507 62.794 63.200 0.168 0.000 0.786 253 S HN 1.484 nan 8.310 nan 0.000 0.508 254 W N 1.167 122.517 121.300 0.083 0.000 3.013 254 W HA 0.613 5.273 4.660 -0.000 0.000 0.280 254 W C 0.946 177.450 176.519 -0.024 0.000 1.249 254 W CA 0.249 57.613 57.345 0.032 0.000 1.577 254 W CB -0.557 28.935 29.460 0.053 0.000 1.057 254 W HN 0.545 nan 8.180 nan 0.000 0.613 255 G N -0.647 108.115 108.800 -0.063 0.000 3.212 255 G HA2 0.507 4.467 3.960 -0.000 0.000 0.188 255 G HA3 0.507 4.467 3.960 -0.000 0.000 0.188 255 G C 0.825 175.693 174.900 -0.054 0.000 1.254 255 G CA 1.108 46.162 45.100 -0.078 0.000 0.957 255 G HN 0.537 nan 8.290 nan 0.000 0.596 256 K N -1.858 118.507 120.400 -0.058 0.000 2.758 256 K HA 0.713 5.033 4.320 -0.000 0.000 0.247 256 K C 2.253 178.829 176.600 -0.039 0.000 1.155 256 K CA 1.420 57.686 56.287 -0.035 0.000 1.011 256 K CB -1.050 31.435 32.500 -0.026 0.000 1.633 256 K HN 1.244 nan 8.250 nan 0.000 0.438 257 S N 0.988 116.662 115.700 -0.043 0.000 2.597 257 S HA 0.433 4.903 4.470 -0.000 0.000 0.224 257 S C 0.894 175.452 174.600 -0.069 0.000 0.955 257 S CA 0.812 58.989 58.200 -0.038 0.000 0.933 257 S CB -0.390 62.796 63.200 -0.023 0.000 0.788 257 S HN 0.783 nan 8.310 nan 0.000 0.488 258 E N 2.092 122.224 120.200 -0.114 0.000 1.972 258 E HA 0.326 4.676 4.350 -0.000 0.000 0.292 258 E C -0.005 176.419 176.600 -0.293 0.000 1.193 258 E CA -0.551 55.742 56.400 -0.178 0.000 1.228 258 E CB -0.953 28.631 29.700 -0.193 0.000 1.167 258 E HN 0.689 nan 8.360 nan 0.000 0.479 259 K N 0.238 120.521 120.400 -0.196 0.000 2.397 259 K HA 0.245 4.565 4.320 -0.000 0.000 0.265 259 K C -0.651 175.775 176.600 -0.291 0.000 0.982 259 K CA 0.088 56.269 56.287 -0.176 0.000 0.931 259 K CB 0.317 32.809 32.500 -0.014 0.000 0.943 259 K HN 0.539 nan 8.250 nan 0.000 0.501 260 Y N 1.143 121.374 120.300 -0.114 0.000 2.341 260 Y HA 0.126 4.676 4.550 -0.000 0.000 0.340 260 Y C 0.258 176.142 175.900 -0.026 0.000 0.997 260 Y CA -0.634 57.266 58.100 -0.333 0.000 1.149 260 Y CB 0.870 39.000 38.460 -0.551 0.000 1.171 260 Y HN 0.398 nan 8.280 nan 0.000 0.494 261 N N 4.382 123.179 118.700 0.161 0.000 2.678 261 N HA 0.045 4.785 4.740 -0.000 0.000 0.231 261 N C -1.213 174.482 175.510 0.309 0.000 1.038 261 N CA -0.418 52.769 53.050 0.228 0.000 0.932 261 N CB 0.356 38.928 38.487 0.141 0.000 1.176 261 N HN 0.550 nan 8.380 nan 0.000 0.511 262 W N 1.479 122.718 121.300 -0.102 0.000 2.181 262 W HA 0.208 4.868 4.660 -0.000 0.000 0.335 262 W C 1.098 177.408 176.519 -0.349 0.000 1.310 262 W CA -0.214 56.937 57.345 -0.323 0.000 1.226 262 W CB 0.652 29.538 29.460 -0.957 0.000 1.155 262 W HN 0.168 nan 8.180 nan 0.000 0.565 263 K N 5.102 125.480 120.400 -0.038 0.000 2.690 263 K HA 0.399 4.719 4.320 -0.000 0.000 0.243 263 K C -0.990 175.578 176.600 -0.054 0.000 0.982 263 K CA -0.344 55.927 56.287 -0.028 0.000 0.955 263 K CB 0.226 32.722 32.500 -0.005 0.000 1.185 263 K HN 0.592 nan 8.250 nan 0.000 0.467 264 I N -1.152 119.375 120.570 -0.072 0.000 3.445 264 I HA 0.586 4.755 4.170 -0.000 0.000 0.303 264 I C -0.510 175.594 176.117 -0.021 0.000 1.129 264 I CA -1.114 60.096 61.300 -0.150 0.000 0.989 264 I CB 0.785 38.528 38.000 -0.429 0.000 1.314 264 I HN 0.468 nan 8.210 nan 0.000 0.488 265 F N 0.431 120.452 119.950 0.118 0.000 2.970 265 F HA -0.211 4.316 4.527 -0.000 0.000 0.251 265 F C 0.334 176.208 175.800 0.124 0.000 0.993 265 F CA -0.671 57.392 58.000 0.105 0.000 0.869 265 F CB -2.772 36.279 39.000 0.084 0.000 0.762 265 F HN 0.441 nan 8.300 nan 0.000 0.817 266 C N 2.244 121.718 119.300 0.290 0.000 2.576 266 C HA 0.400 4.860 4.460 -0.000 0.000 0.401 266 C C 0.891 176.009 174.990 0.214 0.000 1.314 266 C CA -0.687 58.511 59.018 0.299 0.000 1.855 266 C CB -0.162 27.690 27.740 0.187 0.000 2.537 266 C HN 0.482 nan 8.230 nan 0.000 0.578 267 N N 1.637 120.478 118.700 0.234 0.000 2.238 267 N HA 0.720 5.460 4.740 -0.000 0.000 0.302 267 N C 0.144 175.775 175.510 0.201 0.000 1.072 267 N CA 0.115 53.185 53.050 0.033 0.000 0.792 267 N CB 2.451 40.947 38.487 0.015 0.000 1.425 267 N HN 0.955 nan 8.380 nan 0.000 0.478 268 G N 0.491 109.302 108.800 0.017 0.000 2.439 268 G HA2 0.186 4.146 3.960 -0.000 0.000 0.186 268 G HA3 0.186 4.146 3.960 -0.000 0.000 0.186 268 G C -2.123 172.720 174.900 -0.096 0.000 1.260 268 G CA -0.647 44.575 45.100 0.203 0.000 1.020 268 G HN 0.297 nan 8.290 nan 0.000 0.470 269 F N 0.447 120.553 119.950 0.260 0.000 2.529 269 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 269 F C 0.156 176.060 175.800 0.174 0.000 1.118 269 F CA -0.705 57.356 58.000 0.103 0.000 0.915 269 F CB 2.205 40.990 39.000 -0.358 0.000 1.161 269 F HN 0.306 nan 8.300 nan 0.000 0.445 270 I N 3.669 124.390 120.570 0.251 0.000 2.418 270 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 270 I C -1.490 174.812 176.117 0.307 0.000 1.008 270 I CA -0.947 60.410 61.300 0.095 0.000 1.104 270 I CB 1.790 39.574 38.000 -0.359 0.000 1.264 270 I HN 0.518 nan 8.210 nan 0.000 0.438 271 Y N 6.236 126.642 120.300 0.176 0.000 2.341 271 Y HA 0.349 4.898 4.550 -0.000 0.000 0.338 271 Y C -0.453 175.487 175.900 0.066 0.000 0.965 271 Y CA -0.859 57.351 58.100 0.184 0.000 1.108 271 Y CB 1.234 39.907 38.460 0.355 0.000 1.180 271 Y HN 0.438 nan 8.280 nan 0.000 0.458 272 D N 5.848 125.915 120.400 -0.555 0.000 2.411 272 D HA 0.146 4.786 4.640 -0.000 0.000 0.225 272 D C 0.360 176.216 176.300 -0.740 0.000 1.156 272 D CA -0.013 53.721 54.000 -0.443 0.000 0.874 272 D CB 1.010 41.706 40.800 -0.174 0.000 1.034 272 D HN 0.764 nan 8.370 nan 0.000 0.502 273 K N 2.506 122.624 120.400 -0.470 0.000 2.211 273 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 273 K C 1.688 178.198 176.600 -0.150 0.000 1.047 273 K CA 0.865 57.013 56.287 -0.230 0.000 0.935 273 K CB 0.467 32.926 32.500 -0.068 0.000 0.728 273 K HN 0.272 nan 8.250 nan 0.000 0.452 274 K N 0.678 120.986 120.400 -0.153 0.000 2.128 274 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 274 K C 2.083 178.631 176.600 -0.086 0.000 1.050 274 K CA 1.295 57.529 56.287 -0.089 0.000 0.966 274 K CB 0.205 32.664 32.500 -0.068 0.000 0.759 274 K HN 0.118 nan 8.250 nan 0.000 0.454 275 S N 0.191 115.819 115.700 -0.120 0.000 2.496 275 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 275 S C 0.219 174.751 174.600 -0.113 0.000 0.996 275 S CA 0.121 58.267 58.200 -0.091 0.000 0.927 275 S CB 0.164 63.324 63.200 -0.067 0.000 0.774 275 S HN 0.189 nan 8.310 nan 0.000 0.524 276 K N -0.024 120.256 120.400 -0.200 0.000 3.291 276 K HA -0.080 4.240 4.320 -0.000 0.000 0.290 276 K C -0.722 175.802 176.600 -0.127 0.000 1.235 276 K CA 0.528 56.753 56.287 -0.103 0.000 0.848 276 K CB -2.859 29.664 32.500 0.038 0.000 1.295 276 K HN 0.463 nan 8.250 nan 0.000 0.497 277 V N 1.032 120.742 119.914 -0.339 0.000 2.483 277 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 277 V C 0.162 175.999 176.094 -0.428 0.000 1.035 277 V CA -1.045 60.989 62.300 -0.444 0.000 0.896 277 V CB 1.931 33.376 31.823 -0.631 0.000 0.986 277 V HN 0.236 nan 8.190 nan 0.000 0.447 278 L N 5.467 126.464 121.223 -0.376 0.000 2.307 278 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 278 L C -1.291 175.312 176.870 -0.445 0.000 1.023 278 L CA -0.043 54.731 54.840 -0.109 0.000 0.810 278 L CB 1.149 43.281 42.059 0.121 0.000 1.231 278 L HN 0.548 nan 8.230 nan 0.000 0.423 279 Y N 4.034 124.321 120.300 -0.022 0.000 2.364 279 Y HA 0.720 5.270 4.550 -0.000 0.000 0.340 279 Y C -0.330 175.602 175.900 0.053 0.000 0.975 279 Y CA -0.913 57.204 58.100 0.029 0.000 1.089 279 Y CB 2.019 40.538 38.460 0.099 0.000 1.192 279 Y HN 0.294 nan 8.280 nan 0.000 0.454 280 V N 3.327 123.277 119.914 0.060 0.000 2.709 280 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 280 V C -0.796 175.044 176.094 -0.422 0.000 1.062 280 V CA -1.380 60.724 62.300 -0.327 0.000 0.901 280 V CB 2.048 33.581 31.823 -0.485 0.000 1.003 280 V HN 0.688 nan 8.190 nan 0.000 0.425 281 K N 4.469 124.407 120.400 -0.770 0.000 2.578 281 K HA 0.648 4.967 4.320 -0.000 0.000 0.250 281 K C -1.759 174.487 176.600 -0.591 0.000 0.955 281 K CA -0.593 55.239 56.287 -0.758 0.000 0.825 281 K CB 1.485 33.243 32.500 -1.236 0.000 1.151 281 K HN 0.697 nan 8.250 nan 0.000 0.432 282 L N 4.862 125.845 121.223 -0.400 0.000 2.556 282 L HA 0.254 4.594 4.340 -0.000 0.000 0.243 282 L C -0.812 176.022 176.870 -0.061 0.000 1.331 282 L CA -0.858 53.820 54.840 -0.271 0.000 0.927 282 L CB 0.524 42.337 42.059 -0.410 0.000 1.219 282 L HN 0.598 nan 8.230 nan 0.000 0.490 283 H N 2.844 121.811 119.070 -0.172 0.000 2.690 283 H HA 0.247 4.803 4.556 -0.000 0.000 0.289 283 H C 0.399 175.666 175.328 -0.102 0.000 1.089 283 H CA -0.085 55.891 56.048 -0.121 0.000 1.299 283 H CB 0.299 29.974 29.762 -0.145 0.000 1.405 283 H HN 0.503 nan 8.280 nan 0.000 0.463 284 N N 2.419 120.957 118.700 -0.270 0.000 2.758 284 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 284 N C -0.740 174.663 175.510 -0.179 0.000 1.076 284 N CA 0.577 53.438 53.050 -0.316 0.000 0.696 284 N CB -0.712 37.403 38.487 -0.620 0.000 0.979 284 N HN 0.371 nan 8.380 nan 0.000 0.550 285 V N -2.662 117.227 119.914 -0.041 0.000 2.881 285 V HA 0.885 5.005 4.120 -0.000 0.000 0.316 285 V C 0.647 176.803 176.094 0.104 0.000 1.070 285 V CA -0.256 62.046 62.300 0.002 0.000 0.976 285 V CB 2.006 33.835 31.823 0.009 0.000 1.038 285 V HN 0.185 nan 8.190 nan 0.000 0.446 286 T N -0.200 114.408 114.554 0.090 0.000 2.924 286 T HA 0.834 5.184 4.350 -0.000 0.000 0.291 286 T C -0.280 174.514 174.700 0.155 0.000 1.045 286 T CA -0.229 61.956 62.100 0.140 0.000 1.015 286 T CB 1.618 70.515 68.868 0.049 0.000 1.103 286 T HN 1.610 nan 8.240 nan 0.000 0.496 287 S N -0.734 115.101 115.700 0.226 0.000 2.567 287 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 287 S C 0.538 175.279 174.600 0.236 0.000 1.152 287 S CA -0.134 58.172 58.200 0.176 0.000 0.835 287 S CB 0.984 64.256 63.200 0.120 0.000 1.115 287 S HN 1.318 nan 8.310 nan 0.000 0.459 288 A N 1.975 124.884 122.820 0.148 0.000 2.095 288 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 288 A C 0.593 178.276 177.584 0.164 0.000 1.162 288 A CA 0.160 52.307 52.037 0.183 0.000 0.753 288 A CB -0.342 18.709 19.000 0.085 0.000 0.840 288 A HN 0.681 nan 8.150 nan 0.000 0.468 289 L N 1.471 122.715 121.223 0.035 0.000 2.361 289 L HA 0.167 4.507 4.340 -0.000 0.000 0.278 289 L C -0.178 176.677 176.870 -0.025 0.000 1.113 289 L CA -0.361 54.425 54.840 -0.089 0.000 0.849 289 L CB 0.553 42.405 42.059 -0.345 0.000 1.155 289 L HN 0.303 nan 8.230 nan 0.000 0.452 290 N N 5.023 123.660 118.700 -0.106 0.000 2.851 290 N HA 0.297 5.037 4.740 -0.000 0.000 0.248 290 N C -1.307 174.194 175.510 -0.014 0.000 1.221 290 N CA -0.618 52.325 53.050 -0.180 0.000 0.847 290 N CB 0.521 38.473 38.487 -0.892 0.000 1.150 290 N HN 0.562 nan 8.380 nan 0.000 0.507 291 K N 0.382 120.898 120.400 0.193 0.000 2.533 291 K HA 0.543 4.862 4.320 -0.000 0.000 0.272 291 K C -0.925 175.935 176.600 0.435 0.000 0.985 291 K CA -1.009 55.422 56.287 0.240 0.000 0.876 291 K CB 0.856 33.459 32.500 0.172 0.000 1.452 291 K HN -0.036 nan 8.250 nan 0.000 0.439 292 N N 0.111 118.990 118.700 0.298 0.000 2.408 292 N HA 0.279 5.019 4.740 -0.000 0.000 0.260 292 N C -0.848 174.852 175.510 0.318 0.000 1.242 292 N CA -0.520 52.691 53.050 0.267 0.000 0.959 292 N CB 1.248 39.799 38.487 0.107 0.000 1.201 292 N HN 0.324 nan 8.380 nan 0.000 0.511 293 V N 1.666 121.726 119.914 0.242 0.000 2.398 293 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 293 V C 0.100 176.257 176.094 0.106 0.000 1.026 293 V CA -0.554 61.897 62.300 0.252 0.000 0.868 293 V CB 0.953 33.001 31.823 0.374 0.000 0.982 293 V HN 0.423 nan 8.190 nan 0.000 0.443 294 I N 6.595 127.213 120.570 0.081 0.000 2.418 294 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 294 I C -0.636 175.485 176.117 0.006 0.000 1.008 294 I CA -0.290 61.016 61.300 0.010 0.000 1.104 294 I CB 1.609 39.609 38.000 -0.000 0.000 1.264 294 I HN 0.370 nan 8.210 nan 0.000 0.438 295 L N 5.439 126.667 121.223 0.010 0.000 2.279 295 L HA 0.574 4.914 4.340 -0.000 0.000 0.262 295 L C -0.301 176.573 176.870 0.007 0.000 1.019 295 L CA -1.021 53.820 54.840 0.002 0.000 0.823 295 L CB 1.632 43.723 42.059 0.053 0.000 1.358 295 L HN 0.474 nan 8.230 nan 0.000 0.432 296 N N 0.177 118.878 118.700 0.001 0.000 2.456 296 N HA 0.337 5.077 4.740 -0.000 0.000 0.288 296 N C -0.473 175.057 175.510 0.032 0.000 1.059 296 N CA -0.277 52.782 53.050 0.016 0.000 0.946 296 N CB 1.834 40.325 38.487 0.007 0.000 1.150 296 N HN 0.665 nan 8.380 nan 0.000 0.479 297 T N -1.129 113.446 114.554 0.035 0.000 2.816 297 T HA 0.385 4.735 4.350 -0.000 0.000 0.282 297 T C 0.833 175.557 174.700 0.041 0.000 0.993 297 T CA -0.738 61.386 62.100 0.039 0.000 0.994 297 T CB 0.654 69.537 68.868 0.024 0.000 1.025 297 T HN 0.166 nan 8.240 nan 0.000 0.529 298 I N 1.981 122.578 120.570 0.045 0.000 2.634 298 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 298 I C 1.160 177.294 176.117 0.029 0.000 1.124 298 I CA -0.337 60.989 61.300 0.044 0.000 1.417 298 I CB 1.005 39.033 38.000 0.048 0.000 1.396 298 I HN 0.762 nan 8.210 nan 0.000 0.571 299 K N 4.347 124.764 120.400 0.027 0.000 2.044 299 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 299 K C 0.982 177.591 176.600 0.016 0.000 1.049 299 K CA 0.795 57.094 56.287 0.020 0.000 0.945 299 K CB -0.240 32.273 32.500 0.021 0.000 0.724 299 K HN 0.746 nan 8.250 nan 0.000 0.440 300 A N 0.000 122.830 122.820 0.016 0.000 2.254 300 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 300 A CA 0.000 52.044 52.037 0.013 0.000 0.836 300 A CB 0.000 19.008 19.000 0.013 0.000 0.831 300 A HN 0.000 nan 8.150 nan 0.000 0.486