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_C DATA FIRST_RESID 2 DATA SEQUENCE CVIFPVEIDV SQTIIRDCQV DKQTRELVYI NKIMNTQLTK PVLMMFNISG DATA SEQUENCE PIRSVTRKNN NLRDRIKSKV DEQFDQLERD YSDQMDGFHX XXXYFKDEHY 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 0.000 175.049 174.990 0.099 0.000 1.270 2 C CA 0.000 59.055 59.018 0.062 0.000 1.963 2 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 3 V N 3.690 123.670 119.914 0.109 0.000 2.284 3 V HA 0.495 4.615 4.120 0.000 0.000 0.260 3 V C -0.379 175.800 176.094 0.142 0.000 1.084 3 V CA 0.462 62.830 62.300 0.114 0.000 0.894 3 V CB 0.207 32.080 31.823 0.082 0.000 1.119 3 V HN 0.425 nan 8.190 nan 0.000 0.484 4 I N 4.939 125.603 120.570 0.156 0.000 2.412 4 I HA 0.564 4.735 4.170 0.000 0.000 0.296 4 I C -0.615 175.628 176.117 0.210 0.000 0.987 4 I CA -0.502 60.899 61.300 0.169 0.000 1.180 4 I CB 1.755 39.835 38.000 0.134 0.000 1.340 4 I HN 0.497 nan 8.210 nan 0.000 0.455 5 F N 8.320 128.313 119.950 0.072 0.000 2.588 5 F HA 0.602 5.129 4.527 0.000 0.000 0.310 5 F C -2.545 173.232 175.800 -0.037 0.000 1.082 5 F CA -2.311 55.708 58.000 0.033 0.000 0.929 5 F CB 2.146 41.202 39.000 0.094 0.000 1.254 5 F HN 0.184 nan 8.300 nan 0.000 0.455 6 P HA -0.066 nan 4.420 nan 0.000 0.264 6 P C 0.997 178.013 177.300 -0.473 0.000 1.183 6 P CA 0.334 62.501 63.100 -1.555 0.000 0.763 6 P CB 0.993 32.155 31.700 -0.896 0.000 0.807 7 V N 0.813 120.618 119.914 -0.182 0.000 3.244 7 V HA -0.214 3.906 4.120 0.000 0.000 0.273 7 V C 1.132 177.201 176.094 -0.041 0.000 1.180 7 V CA 1.979 64.296 62.300 0.029 0.000 1.182 7 V CB -1.780 30.165 31.823 0.204 0.000 0.796 7 V HN 0.559 nan 8.190 nan 0.000 0.543 8 E N -0.259 119.891 120.200 -0.083 0.000 2.499 8 E HA 0.439 4.789 4.350 0.000 0.000 0.199 8 E C 0.253 176.826 176.600 -0.044 0.000 1.016 8 E CA -0.296 56.070 56.400 -0.058 0.000 0.933 8 E CB -0.166 29.510 29.700 -0.041 0.000 1.050 8 E HN 0.639 nan 8.360 nan 0.000 0.462 9 I N 1.121 121.668 120.570 -0.040 0.000 2.577 9 I HA 0.203 4.373 4.170 0.000 0.000 0.300 9 I C -0.181 175.942 176.117 0.010 0.000 0.990 9 I CA -0.649 60.649 61.300 -0.003 0.000 1.283 9 I CB 1.075 39.081 38.000 0.010 0.000 1.411 9 I HN 0.047 nan 8.210 nan 0.000 0.515 10 D N 4.318 124.732 120.400 0.025 0.000 2.391 10 D HA 0.423 5.063 4.640 0.000 0.000 0.245 10 D C -1.004 175.319 176.300 0.039 0.000 1.069 10 D CA -0.045 53.968 54.000 0.022 0.000 0.831 10 D CB 2.549 43.355 40.800 0.010 0.000 1.204 10 D HN 0.121 nan 8.370 nan 0.000 0.503 11 V N 1.408 121.347 119.914 0.043 0.000 2.914 11 V HA 0.807 4.927 4.120 0.000 0.000 0.314 11 V C -0.810 175.315 176.094 0.052 0.000 1.084 11 V CA -0.237 62.098 62.300 0.059 0.000 0.963 11 V CB 2.047 33.928 31.823 0.096 0.000 1.025 11 V HN 0.749 nan 8.190 nan 0.000 0.432 12 S N 3.291 119.021 115.700 0.050 0.000 2.705 12 S HA 0.569 5.040 4.470 0.000 0.000 0.280 12 S C -0.752 173.873 174.600 0.042 0.000 1.174 12 S CA -0.337 57.892 58.200 0.048 0.000 0.823 12 S CB 1.639 64.860 63.200 0.035 0.000 1.162 12 S HN 1.200 nan 8.310 nan 0.000 0.487 13 Q N 0.164 119.992 119.800 0.046 0.000 2.443 13 Q HA -0.126 4.214 4.340 0.000 0.000 0.337 13 Q C -0.897 175.089 176.000 -0.023 0.000 1.401 13 Q CA 0.928 56.741 55.803 0.016 0.000 0.943 13 Q CB -2.235 26.506 28.738 0.006 0.000 1.177 13 Q HN 0.733 nan 8.270 nan 0.000 0.394 14 T N 1.328 115.860 114.554 -0.036 0.000 2.794 14 T HA 0.570 4.920 4.350 0.000 0.000 0.296 14 T C 0.473 175.056 174.700 -0.194 0.000 0.949 14 T CA -0.131 61.882 62.100 -0.145 0.000 1.101 14 T CB 0.707 69.490 68.868 -0.141 0.000 0.905 14 T HN 0.230 nan 8.240 nan 0.000 0.516 15 I N 4.353 124.763 120.570 -0.267 0.000 2.410 15 I HA 0.465 4.636 4.170 0.000 0.000 0.286 15 I C -0.494 175.438 176.117 -0.308 0.000 1.009 15 I CA -0.660 60.513 61.300 -0.211 0.000 1.111 15 I CB 1.460 39.382 38.000 -0.131 0.000 1.262 15 I HN 0.449 nan 8.210 nan 0.000 0.443 16 I N 6.206 126.624 120.570 -0.253 0.000 2.474 16 I HA 0.517 4.687 4.170 0.000 0.000 0.294 16 I C -0.239 175.819 176.117 -0.098 0.000 1.005 16 I CA -0.660 60.487 61.300 -0.254 0.000 1.113 16 I CB 2.091 39.907 38.000 -0.306 0.000 1.289 16 I HN 0.501 nan 8.210 nan 0.000 0.436 17 R N 4.568 125.027 120.500 -0.069 0.000 2.500 17 R HA 0.278 4.618 4.340 0.000 0.000 0.299 17 R C -1.821 174.491 176.300 0.020 0.000 1.038 17 R CA -0.480 55.633 56.100 0.022 0.000 0.903 17 R CB 1.299 31.595 30.300 -0.006 0.000 1.177 17 R HN 0.598 nan 8.270 nan 0.000 0.455 18 D N 4.646 125.078 120.400 0.053 0.000 2.481 18 D HA 0.342 4.982 4.640 0.000 0.000 0.246 18 D C -1.193 175.150 176.300 0.071 0.000 1.109 18 D CA -0.161 53.871 54.000 0.053 0.000 0.845 18 D CB 1.299 42.129 40.800 0.050 0.000 1.160 18 D HN 0.510 nan 8.370 nan 0.000 0.534 19 C N 2.769 122.104 119.300 0.058 0.000 2.712 19 C HA 0.386 4.847 4.460 0.000 0.000 0.308 19 C C 0.130 175.120 174.990 0.001 0.000 1.201 19 C CA -0.870 58.178 59.018 0.050 0.000 1.554 19 C CB 1.845 29.629 27.740 0.073 0.000 2.117 19 C HN 0.590 nan 8.230 nan 0.000 0.480 20 Q N 1.256 121.053 119.800 -0.004 0.000 2.337 20 Q HA 0.264 4.605 4.340 0.000 0.000 0.270 20 Q C 0.059 176.043 176.000 -0.028 0.000 1.002 20 Q CA 0.155 55.938 55.803 -0.034 0.000 0.888 20 Q CB 0.853 29.579 28.738 -0.019 0.000 1.222 20 Q HN 0.709 nan 8.270 nan 0.000 0.400 21 V N 2.857 122.742 119.914 -0.048 0.000 2.788 21 V HA 0.054 4.174 4.120 0.000 0.000 0.241 21 V C 0.060 176.140 176.094 -0.024 0.000 1.083 21 V CA 1.458 63.740 62.300 -0.030 0.000 1.103 21 V CB 0.057 31.860 31.823 -0.034 0.000 0.800 21 V HN 0.990 nan 8.190 nan 0.000 0.476 22 D N -2.300 118.080 120.400 -0.034 0.000 2.921 22 D HA 0.208 4.848 4.640 0.000 0.000 0.329 22 D C 0.389 176.672 176.300 -0.029 0.000 1.293 22 D CA -0.691 53.294 54.000 -0.024 0.000 0.964 22 D CB 0.659 41.447 40.800 -0.019 0.000 1.435 22 D HN -0.195 nan 8.370 nan 0.000 0.548 23 K N -1.060 119.328 120.400 -0.020 0.000 2.209 23 K HA -0.051 4.270 4.320 0.000 0.000 0.204 23 K C 1.278 177.862 176.600 -0.026 0.000 1.048 23 K CA 1.452 57.729 56.287 -0.017 0.000 0.940 23 K CB -0.053 32.442 32.500 -0.008 0.000 0.729 23 K HN 0.359 nan 8.250 nan 0.000 0.451 24 Q N -0.472 119.308 119.800 -0.034 0.000 2.217 24 Q HA 0.111 4.451 4.340 0.000 0.000 0.217 24 Q C -0.501 175.451 176.000 -0.080 0.000 0.844 24 Q CA 0.193 55.971 55.803 -0.043 0.000 0.957 24 Q CB 1.596 30.317 28.738 -0.029 0.000 1.127 24 Q HN 0.039 nan 8.270 nan 0.000 0.503 25 T N 0.678 115.173 114.554 -0.098 0.000 2.893 25 T HA 0.563 4.913 4.350 0.000 0.000 0.293 25 T C -0.645 173.930 174.700 -0.209 0.000 1.027 25 T CA -0.680 61.329 62.100 -0.152 0.000 0.988 25 T CB 2.106 70.923 68.868 -0.086 0.000 1.043 25 T HN -0.005 nan 8.240 nan 0.000 0.461 26 R N 0.939 121.202 120.500 -0.395 0.000 2.795 26 R HA 0.605 4.945 4.340 0.000 0.000 0.275 26 R C -0.897 175.223 176.300 -0.299 0.000 0.981 26 R CA -0.944 54.918 56.100 -0.396 0.000 0.917 26 R CB 2.412 32.379 30.300 -0.556 0.000 1.202 26 R HN 0.655 nan 8.270 nan 0.000 0.469 27 E N 2.370 122.521 120.200 -0.083 0.000 2.176 27 E HA 0.287 4.638 4.350 0.000 0.000 0.267 27 E C -1.586 175.035 176.600 0.035 0.000 0.893 27 E CA -0.828 55.584 56.400 0.021 0.000 0.761 27 E CB 1.517 31.221 29.700 0.006 0.000 1.133 27 E HN 0.271 nan 8.360 nan 0.000 0.409 28 L N 5.356 126.535 121.223 -0.073 0.000 2.296 28 L HA 0.444 4.784 4.340 0.000 0.000 0.286 28 L C -1.553 175.148 176.870 -0.282 0.000 1.023 28 L CA -0.598 54.121 54.840 -0.200 0.000 0.812 28 L CB 1.592 43.421 42.059 -0.383 0.000 1.223 28 L HN 0.387 nan 8.230 nan 0.000 0.421 29 V N 5.899 125.740 119.914 -0.122 0.000 2.417 29 V HA 0.379 4.499 4.120 0.000 0.000 0.291 29 V C -1.186 174.892 176.094 -0.027 0.000 1.024 29 V CA -0.528 61.734 62.300 -0.062 0.000 0.861 29 V CB 1.286 33.088 31.823 -0.035 0.000 0.985 29 V HN 0.675 nan 8.190 nan 0.000 0.436 30 Y N 5.855 126.088 120.300 -0.113 0.000 2.338 30 Y HA 0.739 5.289 4.550 0.000 0.000 0.333 30 Y C -0.642 175.230 175.900 -0.046 0.000 0.968 30 Y CA -0.810 57.215 58.100 -0.125 0.000 1.123 30 Y CB 1.515 39.870 38.460 -0.174 0.000 1.165 30 Y HN 0.557 nan 8.280 nan 0.000 0.452 31 I N 6.610 127.102 120.570 -0.131 0.000 2.608 31 I HA 0.505 4.675 4.170 0.000 0.000 0.295 31 I C -0.952 175.137 176.117 -0.045 0.000 1.049 31 I CA -0.629 60.673 61.300 0.004 0.000 1.063 31 I CB 2.014 39.992 38.000 -0.037 0.000 1.248 31 I HN 0.764 nan 8.210 nan 0.000 0.424 32 N N 3.887 122.653 118.700 0.109 0.000 3.439 32 N HA 0.506 5.246 4.740 0.000 0.000 0.313 32 N C -1.502 174.048 175.510 0.066 0.000 1.598 32 N CA -1.075 52.023 53.050 0.079 0.000 0.830 32 N CB 1.364 39.949 38.487 0.164 0.000 1.849 32 N HN 0.447 nan 8.380 nan 0.000 0.598 33 K N -0.110 120.319 120.400 0.048 0.000 2.507 33 K HA 0.489 4.809 4.320 0.000 0.000 0.251 33 K C -1.327 175.277 176.600 0.006 0.000 0.943 33 K CA -0.688 55.602 56.287 0.005 0.000 0.794 33 K CB 1.093 33.589 32.500 -0.006 0.000 1.188 33 K HN 0.509 nan 8.250 nan 0.000 0.428 34 I N 5.791 126.330 120.570 -0.052 0.000 2.331 34 I HA 0.116 4.287 4.170 0.000 0.000 0.292 34 I C 1.244 177.415 176.117 0.090 0.000 0.998 34 I CA -0.384 60.898 61.300 -0.030 0.000 1.267 34 I CB 1.291 39.131 38.000 -0.267 0.000 1.386 34 I HN 0.774 nan 8.210 nan 0.000 0.476 35 M N 3.669 123.322 119.600 0.087 0.000 2.325 35 M HA 0.028 4.509 4.480 0.000 0.000 0.265 35 M C 0.425 176.789 176.300 0.106 0.000 1.094 35 M CA 0.579 55.928 55.300 0.081 0.000 1.161 35 M CB -0.986 31.641 32.600 0.044 0.000 1.358 35 M HN 0.463 nan 8.290 nan 0.000 0.446 36 N N 1.833 120.605 118.700 0.120 0.000 2.357 36 N HA -0.022 4.718 4.740 0.000 0.000 0.257 36 N C 1.006 176.590 175.510 0.123 0.000 1.250 36 N CA 0.732 53.848 53.050 0.109 0.000 0.862 36 N CB 0.344 38.900 38.487 0.114 0.000 1.066 36 N HN 0.305 nan 8.380 nan 0.000 0.468 37 T N -2.019 112.557 114.554 0.037 0.000 2.969 37 T HA 0.000 4.350 4.350 0.000 0.000 0.250 37 T C 0.654 175.312 174.700 -0.070 0.000 1.021 37 T CA -0.059 62.016 62.100 -0.042 0.000 1.003 37 T CB 0.084 68.932 68.868 -0.034 0.000 1.040 37 T HN 0.380 nan 8.240 nan 0.000 0.492 38 Q N 1.694 121.482 119.800 -0.020 0.000 2.239 38 Q HA 0.494 4.834 4.340 0.000 0.000 0.219 38 Q C -0.174 175.824 176.000 -0.002 0.000 0.901 38 Q CA -0.046 55.746 55.803 -0.017 0.000 0.949 38 Q CB -0.857 27.880 28.738 -0.001 0.000 1.038 38 Q HN 0.493 nan 8.270 nan 0.000 0.458 39 L N 0.793 122.015 121.223 -0.002 0.000 2.371 39 L HA 0.257 4.597 4.340 0.000 0.000 0.272 39 L C 1.107 177.991 176.870 0.022 0.000 1.124 39 L CA 0.158 55.023 54.840 0.043 0.000 0.816 39 L CB 1.090 43.229 42.059 0.132 0.000 1.129 39 L HN 0.358 nan 8.230 nan 0.000 0.448 40 T N -1.750 112.828 114.554 0.039 0.000 3.075 40 T HA 0.172 4.522 4.350 0.000 0.000 0.251 40 T C 0.630 175.345 174.700 0.025 0.000 0.979 40 T CA -0.254 61.858 62.100 0.020 0.000 1.033 40 T CB 0.246 69.117 68.868 0.006 0.000 1.104 40 T HN 0.304 nan 8.240 nan 0.000 0.473 41 K N 3.465 123.883 120.400 0.031 0.000 2.213 41 K HA 0.439 4.759 4.320 0.000 0.000 0.270 41 K C -2.675 174.018 176.600 0.155 0.000 1.002 41 K CA -2.532 53.746 56.287 -0.015 0.000 0.868 41 K CB 1.294 33.648 32.500 -0.242 0.000 1.093 41 K HN 0.245 nan 8.250 nan 0.000 0.454 42 P HA -0.146 nan 4.420 nan 0.000 0.267 42 P C -0.279 177.188 177.300 0.279 0.000 1.175 42 P CA 0.065 63.297 63.100 0.221 0.000 0.763 42 P CB 0.380 32.186 31.700 0.177 0.000 0.795 43 V N 3.955 123.980 119.914 0.185 0.000 2.530 43 V HA 0.155 4.275 4.120 0.000 0.000 0.282 43 V C 0.794 176.991 176.094 0.173 0.000 1.048 43 V CA -0.192 62.206 62.300 0.163 0.000 0.997 43 V CB 0.414 32.297 31.823 0.100 0.000 0.987 43 V HN 0.323 nan 8.190 nan 0.000 0.477 44 L N 6.025 127.367 121.223 0.198 0.000 2.324 44 L HA 0.566 4.906 4.340 0.000 0.000 0.274 44 L C -0.285 176.692 176.870 0.178 0.000 1.012 44 L CA -0.040 54.903 54.840 0.171 0.000 0.859 44 L CB 1.179 43.370 42.059 0.220 0.000 1.224 44 L HN 0.643 nan 8.230 nan 0.000 0.429 45 M N 4.968 124.637 119.600 0.116 0.000 2.205 45 M HA 0.621 5.101 4.480 0.000 0.000 0.344 45 M C -1.179 175.112 176.300 -0.015 0.000 1.085 45 M CA -0.042 55.295 55.300 0.062 0.000 1.001 45 M CB 1.359 33.940 32.600 -0.032 0.000 1.626 45 M HN 0.571 nan 8.290 nan 0.000 0.442 46 M N 5.744 125.361 119.600 0.028 0.000 2.550 46 M HA 0.688 5.168 4.480 0.000 0.000 0.292 46 M C -1.486 174.814 176.300 0.000 0.000 1.221 46 M CA -0.659 54.578 55.300 -0.105 0.000 0.873 46 M CB 2.504 35.093 32.600 -0.018 0.000 1.727 46 M HN 0.734 nan 8.290 nan 0.000 0.459 47 F N -1.264 118.624 119.950 -0.102 0.000 2.744 47 F HA 0.554 5.081 4.527 0.000 0.000 0.311 47 F C -1.370 174.379 175.800 -0.084 0.000 1.144 47 F CA -1.275 56.665 58.000 -0.100 0.000 0.938 47 F CB 0.688 39.597 39.000 -0.152 0.000 1.292 47 F HN 0.412 nan 8.300 nan 0.000 0.444 48 N N 2.324 121.109 118.700 0.142 0.000 2.525 48 N HA 0.621 5.361 4.740 0.000 0.000 0.271 48 N C -0.551 174.987 175.510 0.047 0.000 1.194 48 N CA -0.066 53.006 53.050 0.037 0.000 0.964 48 N CB 1.446 39.918 38.487 -0.025 0.000 1.126 48 N HN 0.799 nan 8.380 nan 0.000 0.452 49 I N -2.785 117.754 120.570 -0.052 0.000 2.969 49 I HA 0.362 4.532 4.170 0.000 0.000 0.307 49 I C 0.954 177.010 176.117 -0.101 0.000 1.149 49 I CA -0.937 60.265 61.300 -0.163 0.000 1.008 49 I CB 2.017 39.809 38.000 -0.346 0.000 1.232 49 I HN 0.356 nan 8.210 nan 0.000 0.435 50 S N 1.221 116.900 115.700 -0.035 0.000 2.607 50 S HA 0.460 4.930 4.470 0.000 0.000 0.224 50 S C 0.611 175.354 174.600 0.237 0.000 0.969 50 S CA 0.285 58.568 58.200 0.139 0.000 0.927 50 S CB -0.587 62.732 63.200 0.198 0.000 0.772 50 S HN 1.256 nan 8.310 nan 0.000 0.533 51 G N 1.054 109.956 108.800 0.170 0.000 2.550 51 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 51 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 51 G C -3.575 171.135 174.900 -0.316 0.000 1.402 51 G CA -1.208 43.859 45.100 -0.054 0.000 0.784 51 G HN 0.036 nan 8.290 nan 0.000 0.482 52 P HA 0.331 nan 4.420 nan 0.000 0.275 52 P C 0.063 177.287 177.300 -0.126 0.000 1.227 52 P CA -0.088 62.709 63.100 -0.505 0.000 0.781 52 P CB 1.309 32.684 31.700 -0.541 0.000 0.906 53 I N 3.815 124.302 120.570 -0.137 0.000 2.692 53 I HA 0.046 4.217 4.170 0.000 0.000 0.284 53 I C 1.799 177.899 176.117 -0.027 0.000 1.159 53 I CA -0.035 61.206 61.300 -0.097 0.000 1.423 53 I CB 0.495 38.253 38.000 -0.404 0.000 1.380 53 I HN 0.304 nan 8.210 nan 0.000 0.580 54 R N 2.608 123.139 120.500 0.052 0.000 2.310 54 R HA 0.287 4.627 4.340 0.000 0.000 0.199 54 R C -0.317 176.012 176.300 0.049 0.000 0.891 54 R CA 0.247 56.369 56.100 0.037 0.000 1.060 54 R CB 0.385 30.709 30.300 0.039 0.000 1.188 54 R HN 0.566 nan 8.270 nan 0.000 0.607 55 S N 0.262 116.018 115.700 0.093 0.000 2.572 55 S HA 0.410 4.880 4.470 0.000 0.000 0.274 55 S C -0.633 174.060 174.600 0.154 0.000 1.150 55 S CA -0.667 57.590 58.200 0.095 0.000 0.944 55 S CB 3.124 66.377 63.200 0.088 0.000 1.071 55 S HN -0.167 nan 8.310 nan 0.000 0.479 56 V N 3.424 123.413 119.914 0.126 0.000 2.546 56 V HA 0.655 4.775 4.120 0.000 0.000 0.284 56 V C 0.788 176.971 176.094 0.148 0.000 1.050 56 V CA -0.160 62.247 62.300 0.178 0.000 0.981 56 V CB 1.398 33.297 31.823 0.126 0.000 0.990 56 V HN 1.091 nan 8.190 nan 0.000 0.474 57 T N 3.350 118.007 114.554 0.172 0.000 2.807 57 T HA 0.781 5.131 4.350 0.000 0.000 0.277 57 T C -0.619 174.145 174.700 0.106 0.000 1.006 57 T CA -1.084 61.086 62.100 0.117 0.000 1.006 57 T CB 2.173 71.105 68.868 0.106 0.000 1.274 57 T HN 0.405 nan 8.240 nan 0.000 0.569 58 R N 0.597 121.144 120.500 0.078 0.000 2.673 58 R HA 0.633 4.974 4.340 0.000 0.000 0.281 58 R C -0.889 175.458 176.300 0.079 0.000 0.991 58 R CA -0.857 55.289 56.100 0.077 0.000 0.896 58 R CB 2.146 32.457 30.300 0.018 0.000 1.201 58 R HN 0.662 nan 8.270 nan 0.000 0.457 59 K N 1.064 121.527 120.400 0.104 0.000 2.346 59 K HA 0.457 4.777 4.320 0.000 0.000 0.238 59 K C 0.085 176.733 176.600 0.081 0.000 1.039 59 K CA -1.086 55.246 56.287 0.076 0.000 0.861 59 K CB 1.148 33.687 32.500 0.065 0.000 1.278 59 K HN 0.387 nan 8.250 nan 0.000 0.460 60 N N 1.340 120.073 118.700 0.055 0.000 2.453 60 N HA 0.001 4.741 4.740 0.000 0.000 0.253 60 N C -0.004 175.543 175.510 0.062 0.000 1.252 60 N CA 0.027 53.109 53.050 0.052 0.000 0.917 60 N CB 0.204 38.710 38.487 0.031 0.000 1.117 60 N HN 0.416 nan 8.380 nan 0.000 0.442 61 N N 0.701 119.440 118.700 0.065 0.000 2.454 61 N HA -0.043 4.697 4.740 0.000 0.000 0.254 61 N C 0.316 175.850 175.510 0.041 0.000 1.228 61 N CA 0.544 53.632 53.050 0.064 0.000 0.900 61 N CB 0.060 38.586 38.487 0.066 0.000 1.089 61 N HN 0.598 nan 8.380 nan 0.000 0.449 62 N N 0.738 119.458 118.700 0.033 0.000 2.776 62 N HA -0.208 4.532 4.740 0.000 0.000 0.249 62 N C 0.315 175.828 175.510 0.005 0.000 1.111 62 N CA -0.042 53.019 53.050 0.018 0.000 0.711 62 N CB -0.544 37.956 38.487 0.021 0.000 1.065 62 N HN 0.442 nan 8.380 nan 0.000 0.556 63 L N 1.070 122.297 121.223 0.005 0.000 2.141 63 L HA -0.008 4.332 4.340 0.000 0.000 0.209 63 L C 2.409 179.263 176.870 -0.027 0.000 1.094 63 L CA 1.680 56.513 54.840 -0.011 0.000 0.763 63 L CB -0.629 41.428 42.059 -0.004 0.000 0.908 63 L HN 0.257 nan 8.230 nan 0.000 0.437 64 R N 0.358 120.846 120.500 -0.020 0.000 2.162 64 R HA -0.263 4.078 4.340 0.000 0.000 0.245 64 R C 1.828 178.106 176.300 -0.036 0.000 1.129 64 R CA 2.551 58.632 56.100 -0.031 0.000 0.940 64 R CB -1.023 29.264 30.300 -0.022 0.000 0.875 64 R HN 0.463 nan 8.270 nan 0.000 0.437 65 D N -0.290 120.095 120.400 -0.025 0.000 2.149 65 D HA -0.179 4.461 4.640 0.000 0.000 0.198 65 D C 2.045 178.324 176.300 -0.035 0.000 0.990 65 D CA 1.227 55.211 54.000 -0.026 0.000 0.839 65 D CB -0.299 40.493 40.800 -0.014 0.000 0.948 65 D HN 0.333 nan 8.370 nan 0.000 0.460 66 R N 0.398 120.873 120.500 -0.042 0.000 2.075 66 R HA -0.052 4.288 4.340 0.000 0.000 0.232 66 R C 2.416 178.669 176.300 -0.078 0.000 1.126 66 R CA 0.810 56.877 56.100 -0.057 0.000 0.963 66 R CB -0.194 30.068 30.300 -0.063 0.000 0.858 66 R HN 0.148 nan 8.270 nan 0.000 0.435 67 I N 0.907 121.424 120.570 -0.089 0.000 2.179 67 I HA -0.294 3.876 4.170 0.000 0.000 0.242 67 I C 2.612 178.704 176.117 -0.040 0.000 1.088 67 I CA 1.516 62.753 61.300 -0.104 0.000 1.357 67 I CB -0.412 37.532 38.000 -0.093 0.000 1.051 67 I HN 0.247 nan 8.210 nan 0.000 0.409 68 K N 1.098 121.474 120.400 -0.040 0.000 2.057 68 K HA -0.165 4.155 4.320 0.000 0.000 0.207 68 K C 2.247 178.837 176.600 -0.018 0.000 1.049 68 K CA 1.871 58.138 56.287 -0.033 0.000 0.931 68 K CB -0.007 32.460 32.500 -0.054 0.000 0.714 68 K HN 0.160 nan 8.250 nan 0.000 0.440 69 S N 0.948 116.634 115.700 -0.025 0.000 2.382 69 S HA -0.082 4.388 4.470 0.000 0.000 0.228 69 S C 1.708 176.306 174.600 -0.003 0.000 1.027 69 S CA 0.949 59.136 58.200 -0.021 0.000 0.991 69 S CB -0.099 63.084 63.200 -0.028 0.000 0.823 69 S HN 0.263 nan 8.310 nan 0.000 0.469 70 K N 1.097 121.506 120.400 0.016 0.000 2.057 70 K HA 0.014 4.334 4.320 0.000 0.000 0.207 70 K C 2.128 178.818 176.600 0.151 0.000 1.049 70 K CA 0.918 57.253 56.287 0.079 0.000 0.931 70 K CB -0.793 31.761 32.500 0.089 0.000 0.714 70 K HN 0.286 nan 8.250 nan 0.000 0.440 71 V N 1.821 121.860 119.914 0.209 0.000 2.323 71 V HA -0.211 3.910 4.120 0.000 0.000 0.244 71 V C 1.831 178.033 176.094 0.180 0.000 1.041 71 V CA 1.780 64.249 62.300 0.283 0.000 1.025 71 V CB -0.450 31.517 31.823 0.240 0.000 0.656 71 V HN 0.207 nan 8.190 nan 0.000 0.451 72 D N 0.012 120.456 120.400 0.072 0.000 2.133 72 D HA -0.236 4.404 4.640 0.000 0.000 0.195 72 D C 2.165 178.471 176.300 0.010 0.000 0.997 72 D CA 1.702 55.724 54.000 0.036 0.000 0.840 72 D CB -0.258 40.530 40.800 -0.021 0.000 0.947 72 D HN 0.597 nan 8.370 nan 0.000 0.452 73 E N 0.125 120.302 120.200 -0.038 0.000 2.130 73 E HA -0.230 4.120 4.350 0.000 0.000 0.196 73 E C 1.857 178.349 176.600 -0.180 0.000 0.998 73 E CA 1.011 57.352 56.400 -0.098 0.000 0.806 73 E CB 0.215 29.854 29.700 -0.103 0.000 0.738 73 E HN 0.216 nan 8.360 nan 0.000 0.459 74 Q N -0.411 119.231 119.800 -0.265 0.000 2.020 74 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 74 Q C 2.152 177.849 176.000 -0.505 0.000 0.974 74 Q CA 1.240 56.751 55.803 -0.487 0.000 0.829 74 Q CB -0.536 27.720 28.738 -0.804 0.000 0.894 74 Q HN 0.365 nan 8.270 nan 0.000 0.433 75 F N 1.860 121.666 119.950 -0.240 0.000 2.186 75 F HA -0.131 4.396 4.527 0.000 0.000 0.299 75 F C 1.942 177.618 175.800 -0.208 0.000 1.090 75 F CA 1.009 58.866 58.000 -0.238 0.000 1.307 75 F CB -0.342 38.547 39.000 -0.184 0.000 1.019 75 F HN 0.064 nan 8.300 nan 0.000 0.489 76 D N 0.013 120.398 120.400 -0.026 0.000 2.182 76 D HA -0.195 4.446 4.640 0.000 0.000 0.201 76 D C 2.042 178.265 176.300 -0.128 0.000 0.986 76 D CA 1.061 55.023 54.000 -0.062 0.000 0.847 76 D CB -0.504 40.261 40.800 -0.059 0.000 0.942 76 D HN 0.410 nan 8.370 nan 0.000 0.467 77 Q N -0.362 119.330 119.800 -0.180 0.000 2.291 77 Q HA -0.015 4.326 4.340 0.000 0.000 0.206 77 Q C 2.001 177.869 176.000 -0.220 0.000 0.976 77 Q CA 0.451 56.134 55.803 -0.200 0.000 0.875 77 Q CB 0.076 28.678 28.738 -0.227 0.000 0.927 77 Q HN 0.355 nan 8.270 nan 0.000 0.450 78 L N 0.340 121.405 121.223 -0.263 0.000 2.558 78 L HA 0.041 4.381 4.340 0.000 0.000 0.225 78 L C 0.456 177.208 176.870 -0.197 0.000 1.128 78 L CA 0.210 54.871 54.840 -0.297 0.000 0.868 78 L CB 0.085 41.831 42.059 -0.522 0.000 1.006 78 L HN 0.144 nan 8.230 nan 0.000 0.454 79 E N 0.526 120.634 120.200 -0.153 0.000 2.250 79 E HA 0.416 4.766 4.350 0.000 0.000 0.269 79 E C -0.388 176.112 176.600 -0.167 0.000 1.018 79 E CA -0.663 55.666 56.400 -0.118 0.000 0.873 79 E CB 1.275 30.932 29.700 -0.073 0.000 1.134 79 E HN 0.068 nan 8.360 nan 0.000 0.403 80 R N 1.668 122.061 120.500 -0.178 0.000 2.415 80 R HA 0.191 4.532 4.340 0.000 0.000 0.292 80 R C -1.193 174.875 176.300 -0.387 0.000 1.295 80 R CA -0.429 55.479 56.100 -0.320 0.000 1.137 80 R CB 0.842 30.996 30.300 -0.243 0.000 1.135 80 R HN 0.400 nan 8.270 nan 0.000 0.560 81 D N 1.420 121.548 120.400 -0.453 0.000 2.217 81 D HA 0.114 4.754 4.640 0.000 0.000 0.243 81 D C -0.330 175.545 176.300 -0.708 0.000 1.054 81 D CA -0.453 53.319 54.000 -0.379 0.000 0.838 81 D CB 1.061 41.780 40.800 -0.135 0.000 1.162 81 D HN 0.429 nan 8.370 nan 0.000 0.472 82 Y N 1.021 120.650 120.300 -1.119 0.000 2.607 82 Y HA 0.186 4.737 4.550 0.000 0.000 0.266 82 Y C 1.067 176.794 175.900 -0.289 0.000 1.178 82 Y CA -0.434 57.131 58.100 -0.891 0.000 1.226 82 Y CB 0.381 38.079 38.460 -1.271 0.000 1.144 82 Y HN 0.141 nan 8.280 nan 0.000 0.528 83 S N 0.530 116.285 115.700 0.092 0.000 2.589 83 S HA 0.028 4.498 4.470 0.000 0.000 0.265 83 S C -0.115 174.556 174.600 0.117 0.000 1.342 83 S CA -0.318 58.028 58.200 0.244 0.000 1.005 83 S CB 0.473 63.825 63.200 0.254 0.000 0.909 83 S HN 0.209 nan 8.310 nan 0.000 0.555 84 D N 2.384 122.863 120.400 0.132 0.000 2.479 84 D HA 0.205 4.845 4.640 0.000 0.000 0.247 84 D C -0.650 175.693 176.300 0.072 0.000 1.119 84 D CA -0.145 53.904 54.000 0.081 0.000 0.922 84 D CB 0.747 41.599 40.800 0.088 0.000 1.014 84 D HN 0.439 nan 8.370 nan 0.000 0.510 85 Q N 2.313 122.144 119.800 0.052 0.000 2.314 85 Q HA 0.272 4.612 4.340 0.000 0.000 0.259 85 Q C 1.215 177.234 176.000 0.031 0.000 0.951 85 Q CA -0.800 55.033 55.803 0.049 0.000 0.909 85 Q CB 2.186 30.953 28.738 0.049 0.000 1.236 85 Q HN 0.378 nan 8.270 nan 0.000 0.444 86 M N -0.233 119.387 119.600 0.033 0.000 1.674 86 M HA 0.159 4.639 4.480 0.000 0.000 0.115 86 M C -0.474 175.836 176.300 0.016 0.000 1.126 86 M CA 0.512 55.826 55.300 0.023 0.000 0.518 86 M CB -0.244 32.371 32.600 0.026 0.000 0.845 86 M HN 0.359 nan 8.290 nan 0.000 0.254 87 D N 0.483 120.891 120.400 0.013 0.000 2.339 87 D HA 0.481 5.122 4.640 0.000 0.000 0.241 87 D C 1.173 177.480 176.300 0.012 0.000 1.183 87 D CA 1.262 55.267 54.000 0.009 0.000 0.859 87 D CB 0.634 41.437 40.800 0.006 0.000 1.067 87 D HN 0.823 nan 8.370 nan 0.000 0.484 88 G N 2.910 111.716 108.800 0.011 0.000 2.689 88 G HA2 -0.377 3.583 3.960 0.000 0.000 0.371 88 G HA3 -0.377 3.583 3.960 0.000 0.000 0.371 88 G C 0.855 175.767 174.900 0.020 0.000 1.062 88 G CA 0.662 45.771 45.100 0.014 0.000 0.873 88 G HN 0.670 nan 8.290 nan 0.000 0.697 89 F N 0.997 120.959 119.950 0.020 0.000 2.607 89 F HA 0.549 5.076 4.527 0.000 0.000 0.374 89 F C 0.908 176.724 175.800 0.026 0.000 1.104 89 F CA 1.021 59.036 58.000 0.025 0.000 1.296 89 F CB -1.156 37.859 39.000 0.025 0.000 1.085 89 F HN 1.592 nan 8.300 nan 0.000 0.584 96 F N 0.168 120.130 119.950 0.020 0.000 2.155 96 F HA 0.143 4.670 4.527 0.000 0.000 0.516 96 F C -0.325 175.489 175.800 0.023 0.000 1.283 96 F CA -0.546 57.468 58.000 0.024 0.000 1.655 96 F CB -1.097 37.919 39.000 0.026 0.000 2.647 96 F HN 0.729 nan 8.300 nan 0.000 0.724 97 K N 2.317 122.831 120.400 0.189 0.000 2.120 97 K HA 0.432 4.752 4.320 0.000 0.000 0.245 97 K C -0.239 176.429 176.600 0.113 0.000 1.024 97 K CA -0.671 55.694 56.287 0.129 0.000 0.906 97 K CB 0.466 33.033 32.500 0.112 0.000 1.051 97 K HN 0.306 nan 8.250 nan 0.000 0.491 98 D N 1.833 122.264 120.400 0.052 0.000 2.350 98 D HA 0.063 4.703 4.640 0.000 0.000 0.249 98 D C 0.093 176.293 176.300 -0.166 0.000 1.119 98 D CA -0.022 53.939 54.000 -0.064 0.000 0.886 98 D CB 0.754 41.474 40.800 -0.133 0.000 1.195 98 D HN 0.258 nan 8.370 nan 0.000 0.437 99 E N 1.136 121.233 120.200 -0.172 0.000 2.312 99 E HA 0.326 4.676 4.350 0.000 0.000 0.259 99 E C -0.415 175.947 176.600 -0.396 0.000 1.122 99 E CA -0.374 55.948 56.400 -0.129 0.000 0.922 99 E CB 0.779 30.465 29.700 -0.024 0.000 1.109 99 E HN 0.400 nan 8.360 nan 0.000 0.442 100 H N -0.807 118.271 119.070 0.014 0.000 2.717 100 H HA 0.308 4.864 4.556 0.000 0.000 0.366 100 H C -0.988 174.348 175.328 0.012 0.000 1.132 100 H CA -0.565 55.514 56.048 0.053 0.000 1.180 100 H CB 0.723 30.544 29.762 0.099 0.000 1.678 100 H HN 0.317 nan 8.280 nan 0.000 0.537 101 Y N 0.239 120.641 120.300 0.171 0.000 2.300 101 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 101 Y C 0.988 176.966 175.900 0.131 0.000 1.270 101 Y CA -0.046 58.124 58.100 0.117 0.000 1.352 101 Y CB 1.147 39.663 38.460 0.094 0.000 1.286 101 Y HN 0.487 nan 8.280 nan 0.000 0.536 102 S N 1.616 117.474 115.700 0.263 0.000 2.475 102 S HA 0.598 5.068 4.470 0.000 0.000 0.281 102 S C -1.087 173.603 174.600 0.150 0.000 1.198 102 S CA -0.626 57.681 58.200 0.178 0.000 1.063 102 S CB -0.100 63.189 63.200 0.148 0.000 0.972 102 S HN 0.415 nan 8.310 nan 0.000 0.486 103 V N 4.933 124.913 119.914 0.110 0.000 2.555 103 V HA 0.802 4.922 4.120 0.000 0.000 0.302 103 V C 0.055 176.126 176.094 -0.039 0.000 1.038 103 V CA -0.585 61.733 62.300 0.030 0.000 0.887 103 V CB 1.518 33.376 31.823 0.059 0.000 0.991 103 V HN 1.035 nan 8.190 nan 0.000 0.434 104 S N 2.717 118.356 115.700 -0.102 0.000 2.638 104 S HA 0.744 5.214 4.470 0.000 0.000 0.274 104 S C -0.968 173.527 174.600 -0.177 0.000 1.157 104 S CA -0.760 57.378 58.200 -0.103 0.000 0.826 104 S CB 1.864 65.045 63.200 -0.032 0.000 1.139 104 S HN 0.959 nan 8.310 nan 0.000 0.474 105 C N 1.000 120.219 119.300 -0.135 0.000 2.707 105 C HA 0.886 5.346 4.460 0.000 0.000 0.313 105 C C -1.741 173.229 174.990 -0.034 0.000 1.209 105 C CA 0.027 58.969 59.018 -0.126 0.000 1.635 105 C CB 1.383 29.045 27.740 -0.130 0.000 2.206 105 C HN 0.917 nan 8.230 nan 0.000 0.485 106 Q N 2.700 122.492 119.800 -0.014 0.000 2.340 106 Q HA 0.327 4.667 4.340 0.000 0.000 0.276 106 Q C -1.071 174.893 176.000 -0.059 0.000 1.048 106 Q CA -0.283 55.512 55.803 -0.014 0.000 0.832 106 Q CB 2.229 30.950 28.738 -0.029 0.000 1.373 106 Q HN 0.984 nan 8.270 nan 0.000 0.409 107 N N -1.188 117.400 118.700 -0.186 0.000 2.434 107 N HA 0.366 5.106 4.740 0.000 0.000 0.266 107 N C 1.223 176.593 175.510 -0.233 0.000 1.223 107 N CA 0.034 52.807 53.050 -0.463 0.000 0.972 107 N CB 0.392 38.405 38.487 -0.789 0.000 1.207 107 N HN 0.572 nan 8.380 nan 0.000 0.525 108 G N 0.097 108.765 108.800 -0.221 0.000 2.631 108 G HA2 -0.358 3.603 3.960 0.000 0.000 0.219 108 G HA3 -0.358 3.603 3.960 0.000 0.000 0.219 108 G C 1.258 176.117 174.900 -0.069 0.000 1.214 108 G CA 1.579 46.620 45.100 -0.099 0.000 0.785 108 G HN 0.586 nan 8.290 nan 0.000 0.596 109 S N 0.152 115.797 115.700 -0.091 0.000 2.404 109 S HA -0.231 4.239 4.470 0.000 0.000 0.230 109 S C 2.445 177.027 174.600 -0.029 0.000 1.046 109 S CA 1.891 60.058 58.200 -0.056 0.000 1.135 109 S CB -0.876 62.283 63.200 -0.069 0.000 1.056 109 S HN 0.215 nan 8.310 nan 0.000 0.426 110 V N 1.830 121.717 119.914 -0.045 0.000 2.392 110 V HA -0.158 3.963 4.120 0.000 0.000 0.249 110 V C 2.240 178.341 176.094 0.013 0.000 1.059 110 V CA 1.754 64.040 62.300 -0.023 0.000 1.051 110 V CB -0.805 30.997 31.823 -0.034 0.000 0.658 110 V HN 0.344 nan 8.190 nan 0.000 0.455 111 L N 0.170 121.412 121.223 0.031 0.000 2.109 111 L HA -0.104 4.236 4.340 0.000 0.000 0.207 111 L C 2.421 179.427 176.870 0.226 0.000 1.086 111 L CA 2.010 56.914 54.840 0.107 0.000 0.760 111 L CB -0.663 41.452 42.059 0.092 0.000 0.910 111 L HN 0.196 nan 8.230 nan 0.000 0.437 112 K N -0.918 119.580 120.400 0.165 0.000 2.113 112 K HA -0.181 4.139 4.320 0.000 0.000 0.208 112 K C 1.987 178.758 176.600 0.286 0.000 1.047 112 K CA 1.773 58.193 56.287 0.221 0.000 0.928 112 K CB -0.057 32.501 32.500 0.097 0.000 0.716 112 K HN 0.628 nan 8.250 nan 0.000 0.446 113 S N -0.927 114.845 115.700 0.119 0.000 2.497 113 S HA 0.111 4.582 4.470 0.000 0.000 0.221 113 S C 1.281 175.806 174.600 -0.124 0.000 1.037 113 S CA -0.155 58.045 58.200 0.001 0.000 0.920 113 S CB 0.291 63.481 63.200 -0.017 0.000 0.800 113 S HN 0.159 nan 8.310 nan 0.000 0.505 114 K N 1.060 121.418 120.400 -0.070 0.000 2.372 114 K HA 0.252 4.572 4.320 0.000 0.000 0.200 114 K C 1.099 177.609 176.600 -0.150 0.000 1.022 114 K CA 0.033 56.241 56.287 -0.132 0.000 1.125 114 K CB -0.091 32.367 32.500 -0.070 0.000 0.855 114 K HN 0.568 nan 8.250 nan 0.000 0.524 115 F N 0.649 120.560 119.950 -0.066 0.000 2.161 115 F HA -0.134 4.394 4.527 0.000 0.000 0.300 115 F C 2.037 177.710 175.800 -0.213 0.000 1.089 115 F CA 0.989 58.901 58.000 -0.146 0.000 1.282 115 F CB -0.915 38.062 39.000 -0.039 0.000 1.010 115 F HN -0.098 nan 8.300 nan 0.000 0.485 116 A N 1.111 123.373 122.820 -0.931 0.000 1.892 116 A HA -0.282 4.038 4.320 0.000 0.000 0.218 116 A C 2.412 179.845 177.584 -0.251 0.000 1.188 116 A CA 2.350 54.046 52.037 -0.570 0.000 0.631 116 A CB -1.057 17.557 19.000 -0.642 0.000 0.822 116 A HN 0.574 nan 8.150 nan 0.000 0.447 117 K N -0.338 119.922 120.400 -0.233 0.000 2.002 117 K HA -0.115 4.206 4.320 0.000 0.000 0.209 117 K C 1.889 178.434 176.600 -0.092 0.000 1.048 117 K CA 1.742 57.947 56.287 -0.137 0.000 0.930 117 K CB -0.373 32.053 32.500 -0.124 0.000 0.714 117 K HN 0.506 nan 8.250 nan 0.000 0.438 118 I N 1.299 121.819 120.570 -0.083 0.000 2.194 118 I HA -0.338 3.832 4.170 0.000 0.000 0.246 118 I C 2.348 178.482 176.117 0.029 0.000 1.093 118 I CA 1.158 62.443 61.300 -0.024 0.000 1.355 118 I CB -0.323 37.661 38.000 -0.028 0.000 1.046 118 I HN 0.232 nan 8.210 nan 0.000 0.413 119 L N 0.615 121.802 121.223 -0.060 0.000 1.955 119 L HA -0.253 4.087 4.340 0.000 0.000 0.213 119 L C 2.677 179.639 176.870 0.154 0.000 1.072 119 L CA 1.754 56.601 54.840 0.012 0.000 0.755 119 L CB -0.529 41.456 42.059 -0.122 0.000 0.888 119 L HN 0.140 nan 8.230 nan 0.000 0.432 120 K N -0.112 120.320 120.400 0.054 0.000 2.059 120 K HA -0.231 4.090 4.320 0.000 0.000 0.212 120 K C 2.167 178.769 176.600 0.002 0.000 1.050 120 K CA 1.936 58.245 56.287 0.036 0.000 0.927 120 K CB -0.488 32.004 32.500 -0.014 0.000 0.714 120 K HN 0.445 nan 8.250 nan 0.000 0.447 121 S N 0.607 116.277 115.700 -0.050 0.000 2.420 121 S HA -0.203 4.267 4.470 0.000 0.000 0.237 121 S C 1.030 175.475 174.600 -0.258 0.000 1.023 121 S CA 1.365 59.463 58.200 -0.169 0.000 0.991 121 S CB -0.472 62.581 63.200 -0.246 0.000 0.792 121 S HN 0.428 nan 8.310 nan 0.000 0.488 122 H N 1.060 120.164 119.070 0.056 0.000 2.490 122 H HA 0.364 4.920 4.556 0.000 0.000 0.285 122 H C -0.238 175.032 175.328 -0.097 0.000 1.127 122 H CA -0.113 55.969 56.048 0.057 0.000 0.993 122 H CB 0.023 29.897 29.762 0.187 0.000 1.653 122 H HN 0.270 nan 8.280 nan 0.000 0.557 123 D N -0.867 119.498 120.400 -0.060 0.000 2.981 123 D HA -0.217 4.424 4.640 0.000 0.000 0.203 123 D C -0.792 175.339 176.300 -0.282 0.000 1.049 123 D CA 0.731 54.611 54.000 -0.199 0.000 1.003 123 D CB -1.190 39.437 40.800 -0.288 0.000 1.085 123 D HN 0.446 nan 8.370 nan 0.000 0.432 124 Y N 1.002 121.386 120.300 0.140 0.000 2.907 124 Y HA 0.231 4.782 4.550 0.000 0.000 0.332 124 Y C 1.966 177.921 175.900 0.093 0.000 1.211 124 Y CA 0.446 58.644 58.100 0.163 0.000 1.387 124 Y CB 0.432 39.050 38.460 0.263 0.000 1.396 124 Y HN -0.036 nan 8.280 nan 0.000 0.519 125 T N -3.472 111.170 114.554 0.148 0.000 2.978 125 T HA -0.067 4.283 4.350 0.000 0.000 0.262 125 T C 0.517 175.277 174.700 0.099 0.000 1.063 125 T CA 0.207 62.362 62.100 0.092 0.000 1.140 125 T CB -0.192 68.702 68.868 0.044 0.000 0.886 125 T HN 0.496 nan 8.240 nan 0.000 0.470 126 D N 1.287 121.765 120.400 0.131 0.000 2.372 126 D HA 0.058 4.699 4.640 0.000 0.000 0.243 126 D C 0.768 177.142 176.300 0.123 0.000 1.121 126 D CA -0.479 53.591 54.000 0.116 0.000 0.898 126 D CB 1.604 42.477 40.800 0.122 0.000 1.202 126 D HN 0.191 nan 8.370 nan 0.000 0.428 127 K N 0.595 121.050 120.400 0.092 0.000 2.442 127 K HA -0.175 4.146 4.320 0.000 0.000 0.198 127 K C 1.520 178.182 176.600 0.102 0.000 1.042 127 K CA 0.695 57.034 56.287 0.087 0.000 0.958 127 K CB 0.148 32.685 32.500 0.061 0.000 0.766 127 K HN 0.156 nan 8.250 nan 0.000 0.474 128 K N 0.241 120.712 120.400 0.118 0.000 2.005 128 K HA 0.033 4.353 4.320 0.000 0.000 0.206 128 K C 1.879 178.586 176.600 0.177 0.000 1.044 128 K CA 1.729 58.092 56.287 0.126 0.000 0.942 128 K CB -0.352 32.221 32.500 0.123 0.000 0.727 128 K HN -0.034 nan 8.250 nan 0.000 0.439 129 S N 0.742 116.589 115.700 0.245 0.000 2.359 129 S HA -0.176 4.294 4.470 0.000 0.000 0.222 129 S C 1.889 176.658 174.600 0.281 0.000 1.038 129 S CA 1.721 60.148 58.200 0.378 0.000 1.051 129 S CB -0.473 63.038 63.200 0.518 0.000 0.944 129 S HN 0.194 nan 8.310 nan 0.000 0.433 130 I N 1.964 122.651 120.570 0.195 0.000 2.194 130 I HA -0.196 3.975 4.170 0.000 0.000 0.246 130 I C 2.354 178.583 176.117 0.187 0.000 1.093 130 I CA 1.391 62.800 61.300 0.182 0.000 1.355 130 I CB -0.741 37.362 38.000 0.172 0.000 1.046 130 I HN 0.349 nan 8.210 nan 0.000 0.413 131 E N 0.113 120.388 120.200 0.124 0.000 2.152 131 E HA -0.123 4.228 4.350 0.000 0.000 0.192 131 E C 2.336 178.906 176.600 -0.049 0.000 0.983 131 E CA 1.046 57.474 56.400 0.048 0.000 0.818 131 E CB -0.258 29.457 29.700 0.025 0.000 0.758 131 E HN 0.522 nan 8.360 nan 0.000 0.467 132 A N 1.002 123.828 122.820 0.009 0.000 1.902 132 A HA -0.214 4.106 4.320 0.000 0.000 0.217 132 A C 2.030 179.596 177.584 -0.032 0.000 1.181 132 A CA 1.284 53.288 52.037 -0.055 0.000 0.623 132 A CB -0.723 18.399 19.000 0.205 0.000 0.818 132 A HN 0.391 nan 8.150 nan 0.000 0.443 133 Y N 0.621 120.885 120.300 -0.061 0.000 2.145 133 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 133 Y C 2.295 177.998 175.900 -0.328 0.000 1.145 133 Y CA 2.273 60.245 58.100 -0.215 0.000 1.148 133 Y CB -0.282 37.859 38.460 -0.530 0.000 0.981 133 Y HN 0.492 nan 8.280 nan 0.000 0.507 134 E N 0.103 120.115 120.200 -0.314 0.000 2.338 134 E HA -0.207 4.143 4.350 0.000 0.000 0.197 134 E C 2.041 178.418 176.600 -0.372 0.000 1.007 134 E CA 1.103 57.202 56.400 -0.502 0.000 0.849 134 E CB -0.084 29.429 29.700 -0.312 0.000 0.774 134 E HN 0.526 nan 8.360 nan 0.000 0.506 135 K N -1.091 119.091 120.400 -0.363 0.000 2.214 135 K HA -0.032 4.288 4.320 0.000 0.000 0.201 135 K C 1.282 177.709 176.600 -0.288 0.000 1.049 135 K CA 0.391 56.445 56.287 -0.388 0.000 0.978 135 K CB 0.137 32.279 32.500 -0.598 0.000 0.842 135 K HN 0.079 nan 8.250 nan 0.000 0.474 136 Y N 0.301 120.526 120.300 -0.123 0.000 2.301 136 Y HA 0.002 4.552 4.550 0.000 0.000 0.295 136 Y C 2.420 178.217 175.900 -0.172 0.000 1.126 136 Y CA -0.058 57.989 58.100 -0.088 0.000 1.154 136 Y CB -0.581 37.875 38.460 -0.008 0.000 1.075 136 Y HN 0.139 nan 8.280 nan 0.000 0.534 137 C N -0.786 118.380 119.300 -0.223 0.000 2.631 137 C HA -0.026 4.434 4.460 0.000 0.000 0.283 137 C C 2.678 177.344 174.990 -0.540 0.000 1.295 137 C CA 0.011 58.767 59.018 -0.435 0.000 1.697 137 C CB -1.300 25.979 27.740 -0.768 0.000 2.128 137 C HN 0.472 nan 8.230 nan 0.000 0.503 138 L N 2.699 123.380 121.223 -0.905 0.000 2.085 138 L HA -0.147 4.193 4.340 0.000 0.000 0.218 138 L C -0.958 175.752 176.870 -0.267 0.000 1.080 138 L CA 2.468 56.972 54.840 -0.560 0.000 0.776 138 L CB -1.795 39.892 42.059 -0.619 0.000 0.891 138 L HN 0.197 nan 8.230 nan 0.000 0.437 139 P HA -0.114 nan 4.420 nan 0.000 0.226 139 P C 0.962 178.225 177.300 -0.061 0.000 1.153 139 P CA 1.200 64.236 63.100 -0.107 0.000 0.777 139 P CB -0.026 31.626 31.700 -0.080 0.000 0.794 140 K N -1.066 119.291 120.400 -0.070 0.000 2.404 140 K HA 0.234 4.554 4.320 0.000 0.000 0.194 140 K C 1.321 177.919 176.600 -0.004 0.000 1.023 140 K CA 0.431 56.702 56.287 -0.027 0.000 1.094 140 K CB 0.198 32.682 32.500 -0.026 0.000 0.841 140 K HN 0.300 nan 8.250 nan 0.000 0.523 141 L N 0.066 121.273 121.223 -0.026 0.000 2.685 141 L HA 0.123 4.463 4.340 0.000 0.000 0.235 141 L C 0.470 177.358 176.870 0.030 0.000 1.070 141 L CA -0.077 54.767 54.840 0.006 0.000 0.888 141 L CB 0.752 42.800 42.059 -0.018 0.000 1.203 141 L HN -0.208 nan 8.230 nan 0.000 0.499 142 V N -2.905 117.011 119.914 0.003 0.000 2.444 142 V HA 0.582 4.703 4.120 0.000 0.000 0.294 142 V C -1.403 174.693 176.094 0.003 0.000 1.022 142 V CA -0.610 61.695 62.300 0.008 0.000 0.850 142 V CB 2.124 33.942 31.823 -0.008 0.000 0.992 142 V HN -0.014 nan 8.190 nan 0.000 0.426 143 D N 3.048 123.449 120.400 0.003 0.000 2.505 143 D HA 0.335 4.975 4.640 0.000 0.000 0.249 143 D C 0.258 176.523 176.300 -0.059 0.000 1.082 143 D CA -0.402 53.588 54.000 -0.018 0.000 0.839 143 D CB 2.775 43.578 40.800 0.006 0.000 1.317 143 D HN 0.716 nan 8.370 nan 0.000 0.497 144 E N 1.815 121.987 120.200 -0.047 0.000 2.526 144 E HA 0.031 4.382 4.350 0.000 0.000 0.198 144 E C 0.966 177.525 176.600 -0.067 0.000 1.091 144 E CA 0.517 56.886 56.400 -0.053 0.000 0.880 144 E CB 0.126 29.806 29.700 -0.034 0.000 0.873 144 E HN 0.352 nan 8.360 nan 0.000 0.527 145 R N -0.835 119.613 120.500 -0.087 0.000 2.397 145 R HA 0.324 4.665 4.340 0.000 0.000 0.241 145 R C 0.049 176.253 176.300 -0.160 0.000 0.914 145 R CA 0.080 56.124 56.100 -0.094 0.000 1.071 145 R CB 0.465 30.727 30.300 -0.064 0.000 1.116 145 R HN 0.046 nan 8.270 nan 0.000 0.524 146 N N -0.939 117.615 118.700 -0.244 0.000 3.277 146 N HA 0.091 4.831 4.740 0.000 0.000 0.278 146 N C -1.031 174.275 175.510 -0.340 0.000 1.544 146 N CA -0.653 52.153 53.050 -0.406 0.000 0.869 146 N CB 1.710 39.644 38.487 -0.921 0.000 1.584 146 N HN -0.206 nan 8.380 nan 0.000 0.564 147 D N -0.980 119.216 120.400 -0.341 0.000 2.525 147 D HA 0.140 4.781 4.640 0.000 0.000 0.248 147 D C -0.714 175.549 176.300 -0.062 0.000 1.000 147 D CA 0.219 54.123 54.000 -0.160 0.000 0.923 147 D CB 0.078 40.839 40.800 -0.065 0.000 1.101 147 D HN 0.326 nan 8.370 nan 0.000 0.493 148 Y N 0.517 120.848 120.300 0.052 0.000 2.571 148 Y HA -0.269 4.281 4.550 0.000 0.000 0.364 148 Y C 0.021 175.946 175.900 0.040 0.000 1.671 148 Y CA -0.521 57.640 58.100 0.102 0.000 1.409 148 Y CB -1.459 37.039 38.460 0.063 0.000 1.963 148 Y HN 0.028 nan 8.280 nan 0.000 0.291 149 Y N 0.517 120.904 120.300 0.146 0.000 2.340 149 Y HA 0.601 5.151 4.550 0.000 0.000 0.327 149 Y C 0.317 176.196 175.900 -0.034 0.000 1.321 149 Y CA -0.949 57.169 58.100 0.029 0.000 1.433 149 Y CB 0.964 39.420 38.460 -0.007 0.000 1.373 149 Y HN 0.279 nan 8.280 nan 0.000 0.538 150 V N 1.495 121.432 119.914 0.038 0.000 2.482 150 V HA 0.553 4.673 4.120 0.000 0.000 0.295 150 V C -0.480 175.459 176.094 -0.260 0.000 1.026 150 V CA -1.379 60.857 62.300 -0.106 0.000 0.856 150 V CB 1.136 32.915 31.823 -0.074 0.000 1.001 150 V HN 0.869 nan 8.190 nan 0.000 0.424 151 A N 4.906 127.407 122.820 -0.532 0.000 2.454 151 A HA 0.595 4.915 4.320 0.000 0.000 0.260 151 A C -0.223 177.007 177.584 -0.590 0.000 1.106 151 A CA -0.073 51.530 52.037 -0.722 0.000 0.780 151 A CB 0.418 18.684 19.000 -1.224 0.000 1.044 151 A HN 0.743 nan 8.150 nan 0.000 0.498 152 V N 3.318 123.015 119.914 -0.361 0.000 2.334 152 V HA 0.255 4.375 4.120 0.000 0.000 0.281 152 V C -0.340 175.660 176.094 -0.156 0.000 1.016 152 V CA -0.484 61.690 62.300 -0.209 0.000 0.832 152 V CB 0.541 32.303 31.823 -0.102 0.000 0.999 152 V HN 0.975 nan 8.190 nan 0.000 0.439 153 C N 5.152 124.367 119.300 -0.141 0.000 2.322 153 C HA 0.747 5.207 4.460 0.000 0.000 0.324 153 C C 0.174 175.233 174.990 0.116 0.000 1.284 153 C CA -0.911 58.083 59.018 -0.039 0.000 1.606 153 C CB 1.083 28.671 27.740 -0.253 0.000 2.251 153 C HN 0.586 nan 8.230 nan 0.000 0.502 154 V N 4.295 124.329 119.914 0.201 0.000 2.448 154 V HA 0.492 4.612 4.120 0.000 0.000 0.295 154 V C -0.452 175.749 176.094 0.178 0.000 1.025 154 V CA -0.363 62.013 62.300 0.127 0.000 0.859 154 V CB 1.533 33.337 31.823 -0.031 0.000 0.988 154 V HN 0.703 nan 8.190 nan 0.000 0.431 155 L N 5.348 126.619 121.223 0.080 0.000 2.305 155 L HA 0.546 4.886 4.340 0.000 0.000 0.284 155 L C -0.079 176.804 176.870 0.021 0.000 1.013 155 L CA -0.068 54.678 54.840 -0.157 0.000 0.819 155 L CB 1.314 43.083 42.059 -0.484 0.000 1.227 155 L HN 0.610 nan 8.230 nan 0.000 0.417 156 K N 5.896 126.341 120.400 0.074 0.000 2.174 156 K HA 0.474 4.795 4.320 0.000 0.000 0.275 156 K C -2.318 174.430 176.600 0.246 0.000 1.015 156 K CA -1.679 54.696 56.287 0.147 0.000 0.933 156 K CB 1.025 33.598 32.500 0.122 0.000 1.025 156 K HN 0.379 nan 8.250 nan 0.000 0.463 157 P HA -0.060 nan 4.420 nan 0.000 0.267 157 P C 0.099 177.418 177.300 0.032 0.000 1.195 157 P CA 0.978 64.161 63.100 0.139 0.000 0.773 157 P CB 0.434 32.179 31.700 0.074 0.000 0.837 158 G N 0.620 109.313 108.800 -0.178 0.000 2.176 158 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 158 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 158 G C 0.148 174.924 174.900 -0.207 0.000 0.979 158 G CA 0.035 45.021 45.100 -0.191 0.000 0.641 158 G HN 0.560 nan 8.290 nan 0.000 0.530 159 F N 0.460 120.411 119.950 0.001 0.000 2.440 159 F HA 0.795 5.323 4.527 0.000 0.000 0.323 159 F C 0.470 176.272 175.800 0.002 0.000 1.192 159 F CA -1.656 56.339 58.000 -0.009 0.000 1.252 159 F CB 0.602 39.570 39.000 -0.054 0.000 1.214 159 F HN -0.003 nan 8.300 nan 0.000 0.578 160 E N 0.727 121.053 120.200 0.209 0.000 2.313 160 E HA 0.141 4.491 4.350 0.000 0.000 0.272 160 E C -0.098 176.646 176.600 0.239 0.000 1.038 160 E CA -0.100 56.383 56.400 0.137 0.000 0.863 160 E CB 1.256 31.082 29.700 0.209 0.000 1.060 160 E HN 0.747 nan 8.360 nan 0.000 0.402 161 N N 0.706 119.446 118.700 0.067 0.000 2.409 161 N HA 0.008 4.748 4.740 0.000 0.000 0.174 161 N C 1.485 176.893 175.510 -0.170 0.000 1.037 161 N CA 0.716 53.817 53.050 0.085 0.000 0.898 161 N CB 0.154 38.680 38.487 0.065 0.000 1.010 161 N HN 0.530 nan 8.380 nan 0.000 0.445 162 G N -0.407 108.098 108.800 -0.491 0.000 2.598 162 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 162 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 162 G C 0.607 174.919 174.900 -0.979 0.000 1.131 162 G CA 0.271 44.724 45.100 -1.078 0.000 0.785 162 G HN 0.179 nan 8.290 nan 0.000 0.539 163 S N 0.083 115.473 115.700 -0.517 0.000 2.681 163 S HA 0.370 4.840 4.470 0.000 0.000 0.270 163 S C -0.015 174.518 174.600 -0.112 0.000 1.209 163 S CA -0.652 57.440 58.200 -0.181 0.000 0.988 163 S CB 0.855 64.062 63.200 0.013 0.000 1.006 163 S HN 0.252 nan 8.310 nan 0.000 0.558 164 N N 1.332 119.993 118.700 -0.064 0.000 2.456 164 N HA 0.336 5.076 4.740 0.000 0.000 0.296 164 N C -1.154 174.313 175.510 -0.072 0.000 1.102 164 N CA -0.499 52.519 53.050 -0.054 0.000 0.924 164 N CB 1.205 39.671 38.487 -0.035 0.000 1.186 164 N HN 0.373 nan 8.380 nan 0.000 0.492 165 Q N 0.794 120.567 119.800 -0.045 0.000 2.340 165 Q HA 0.404 4.745 4.340 0.000 0.000 0.259 165 Q C -0.400 175.708 176.000 0.181 0.000 0.964 165 Q CA -0.632 55.129 55.803 -0.070 0.000 0.900 165 Q CB 1.441 30.055 28.738 -0.206 0.000 1.228 165 Q HN 0.454 nan 8.270 nan 0.000 0.449 166 V N 1.072 121.050 119.914 0.107 0.000 2.864 166 V HA 0.929 5.049 4.120 0.000 0.000 0.314 166 V C -1.068 175.234 176.094 0.346 0.000 1.073 166 V CA -1.103 61.314 62.300 0.196 0.000 0.956 166 V CB 1.726 33.572 31.823 0.038 0.000 1.023 166 V HN 0.648 nan 8.190 nan 0.000 0.435 167 L N 1.416 122.826 121.223 0.312 0.000 2.540 167 L HA 1.059 5.399 4.340 0.000 0.000 0.256 167 L C -0.549 176.446 176.870 0.209 0.000 1.001 167 L CA -0.314 54.715 54.840 0.315 0.000 0.843 167 L CB 1.842 44.092 42.059 0.318 0.000 1.436 167 L HN 1.276 nan 8.230 nan 0.000 0.410 168 S N 0.652 116.478 115.700 0.209 0.000 2.543 168 S HA 0.926 5.396 4.470 0.000 0.000 0.274 168 S C -1.079 173.632 174.600 0.185 0.000 1.149 168 S CA -0.529 57.707 58.200 0.060 0.000 0.866 168 S CB 1.345 64.582 63.200 0.062 0.000 1.111 168 S HN 1.809 nan 8.310 nan 0.000 0.457 169 F N -1.433 118.604 119.950 0.145 0.000 2.719 169 F HA 0.761 5.288 4.527 0.000 0.000 0.309 169 F C -1.237 174.670 175.800 0.178 0.000 1.138 169 F CA -1.040 57.041 58.000 0.135 0.000 0.943 169 F CB 0.677 39.746 39.000 0.114 0.000 1.304 169 F HN 0.621 nan 8.300 nan 0.000 0.445 170 E N 1.160 121.637 120.200 0.462 0.000 2.204 170 E HA 0.513 4.863 4.350 0.000 0.000 0.276 170 E C -1.736 175.131 176.600 0.445 0.000 0.974 170 E CA -0.889 55.703 56.400 0.320 0.000 0.815 170 E CB 2.363 32.149 29.700 0.143 0.000 1.119 170 E HN 0.664 nan 8.360 nan 0.000 0.393 171 Y N -0.928 119.495 120.300 0.205 0.000 2.588 171 Y HA 0.426 4.976 4.550 0.000 0.000 0.343 171 Y C -1.213 174.717 175.900 0.050 0.000 1.065 171 Y CA -1.391 56.784 58.100 0.125 0.000 1.038 171 Y CB 0.954 39.531 38.460 0.196 0.000 1.297 171 Y HN 0.290 nan 8.280 nan 0.000 0.467 172 N N 4.359 123.073 118.700 0.024 0.000 2.527 172 N HA 0.305 5.046 4.740 0.000 0.000 0.236 172 N C -2.799 172.714 175.510 0.005 0.000 0.999 172 N CA -1.813 51.199 53.050 -0.064 0.000 0.935 172 N CB 1.013 39.476 38.487 -0.040 0.000 1.132 172 N HN 0.394 nan 8.380 nan 0.000 0.511 173 P HA 0.012 nan 4.420 nan 0.000 0.265 173 P C -0.448 176.899 177.300 0.078 0.000 1.193 173 P CA 0.379 63.539 63.100 0.101 0.000 0.765 173 P CB 1.191 32.917 31.700 0.044 0.000 0.823 174 I N 1.846 122.489 120.570 0.122 0.000 2.385 174 I HA 0.310 4.480 4.170 0.000 0.000 0.294 174 I C 1.368 177.559 176.117 0.123 0.000 0.988 174 I CA 0.034 61.400 61.300 0.111 0.000 1.265 174 I CB 0.874 38.964 38.000 0.150 0.000 1.388 174 I HN 0.655 nan 8.210 nan 0.000 0.480 175 G N 4.884 113.739 108.800 0.090 0.000 2.198 175 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 175 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 175 G C 0.540 175.487 174.900 0.080 0.000 1.025 175 G CA 0.585 45.736 45.100 0.085 0.000 0.769 175 G HN 0.904 nan 8.290 nan 0.000 0.507 176 N N -1.864 116.877 118.700 0.068 0.000 2.735 176 N HA -0.175 4.566 4.740 0.000 0.000 0.248 176 N C 0.264 175.818 175.510 0.073 0.000 1.083 176 N CA 1.877 54.962 53.050 0.057 0.000 0.703 176 N CB -0.272 38.242 38.487 0.046 0.000 1.005 176 N HN 0.713 nan 8.380 nan 0.000 0.550 177 K N -0.489 119.971 120.400 0.099 0.000 2.340 177 K HA 0.733 5.053 4.320 0.000 0.000 0.244 177 K C -0.519 176.152 176.600 0.118 0.000 0.973 177 K CA -0.788 55.563 56.287 0.107 0.000 0.828 177 K CB 2.171 34.757 32.500 0.144 0.000 1.226 177 K HN -0.062 nan 8.250 nan 0.000 0.437 178 V N 2.516 122.486 119.914 0.093 0.000 2.686 178 V HA 0.475 4.595 4.120 0.000 0.000 0.306 178 V C -0.360 175.751 176.094 0.028 0.000 1.065 178 V CA -0.832 61.531 62.300 0.106 0.000 0.894 178 V CB 1.947 33.831 31.823 0.103 0.000 1.004 178 V HN 0.587 nan 8.190 nan 0.000 0.424 179 I N 4.442 125.000 120.570 -0.020 0.000 2.330 179 I HA 0.399 4.570 4.170 0.000 0.000 0.289 179 I C -0.443 175.602 176.117 -0.121 0.000 1.001 179 I CA -0.808 60.428 61.300 -0.107 0.000 1.193 179 I CB 1.920 39.789 38.000 -0.219 0.000 1.345 179 I HN 0.305 nan 8.210 nan 0.000 0.461 180 V N 8.795 128.603 119.914 -0.177 0.000 2.368 180 V HA 0.188 4.308 4.120 0.000 0.000 0.266 180 V C -1.741 174.024 176.094 -0.548 0.000 1.045 180 V CA -1.493 60.564 62.300 -0.404 0.000 0.899 180 V CB 0.810 32.320 31.823 -0.522 0.000 1.006 180 V HN 0.606 nan 8.190 nan 0.000 0.470 181 P HA 0.072 nan 4.420 nan 0.000 0.238 181 P C 0.204 177.333 177.300 -0.285 0.000 1.729 181 P CA 0.190 63.072 63.100 -0.363 0.000 1.055 181 P CB -0.058 31.296 31.700 -0.577 0.000 1.980 182 F N 0.975 120.919 119.950 -0.009 0.000 2.387 182 F HA 0.195 4.722 4.527 0.000 0.000 0.294 182 F C 1.880 177.620 175.800 -0.099 0.000 1.093 182 F CA -0.315 57.703 58.000 0.031 0.000 1.420 182 F CB -1.092 38.030 39.000 0.203 0.000 1.086 182 F HN 0.131 nan 8.300 nan 0.000 0.531 183 A N 0.877 123.771 122.820 0.124 0.000 2.531 183 A HA 0.134 4.454 4.320 0.000 0.000 0.236 183 A C 0.061 177.522 177.584 -0.205 0.000 1.062 183 A CA 0.104 52.129 52.037 -0.019 0.000 0.760 183 A CB -0.350 18.669 19.000 0.032 0.000 0.995 183 A HN 0.357 nan 8.150 nan 0.000 0.501 184 H N 0.905 119.961 119.070 -0.023 0.000 2.630 184 H HA 0.299 4.855 4.556 0.000 0.000 0.343 184 H C 0.097 175.423 175.328 -0.004 0.000 1.232 184 H CA -0.623 55.423 56.048 -0.002 0.000 1.294 184 H CB 0.850 30.613 29.762 0.000 0.000 1.746 184 H HN 0.867 nan 8.280 nan 0.000 0.593 185 E N 1.610 121.921 120.200 0.185 0.000 2.404 185 E HA 0.068 4.418 4.350 0.000 0.000 0.261 185 E C 0.112 176.814 176.600 0.169 0.000 1.074 185 E CA -0.202 56.275 56.400 0.128 0.000 0.917 185 E CB 0.852 30.629 29.700 0.128 0.000 0.965 185 E HN 0.370 nan 8.360 nan 0.000 0.433 186 I N 1.833 122.494 120.570 0.152 0.000 2.836 186 I HA -0.030 4.140 4.170 0.000 0.000 0.285 186 I C 0.553 176.643 176.117 -0.045 0.000 1.174 186 I CA 0.003 61.422 61.300 0.198 0.000 1.405 186 I CB -0.077 38.059 38.000 0.228 0.000 1.385 186 I HN 0.621 nan 8.210 nan 0.000 0.594 187 N N 1.469 120.133 118.700 -0.059 0.000 2.416 187 N HA 0.216 4.956 4.740 0.000 0.000 0.276 187 N C -0.409 174.943 175.510 -0.263 0.000 1.261 187 N CA -0.777 52.055 53.050 -0.364 0.000 0.790 187 N CB 1.158 39.436 38.487 -0.347 0.000 1.554 187 N HN 0.379 nan 8.380 nan 0.000 0.481 188 D N -0.729 119.514 120.400 -0.261 0.000 2.312 188 D HA -0.112 4.528 4.640 0.000 0.000 0.211 188 D C 1.245 177.474 176.300 -0.119 0.000 0.964 188 D CA 1.746 55.675 54.000 -0.119 0.000 0.877 188 D CB -0.101 40.661 40.800 -0.063 0.000 0.924 188 D HN 0.819 nan 8.370 nan 0.000 0.515 189 T N -2.269 112.171 114.554 -0.189 0.000 2.951 189 T HA 0.083 4.433 4.350 0.000 0.000 0.268 189 T C 1.810 176.399 174.700 -0.186 0.000 1.073 189 T CA 1.352 63.344 62.100 -0.180 0.000 1.134 189 T CB 0.015 68.753 68.868 -0.218 0.000 0.884 189 T HN 0.198 nan 8.240 nan 0.000 0.479 190 G N 0.943 109.590 108.800 -0.254 0.000 2.162 190 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 190 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 190 G C -0.125 174.631 174.900 -0.240 0.000 0.976 190 G CA 0.354 45.366 45.100 -0.148 0.000 0.655 190 G HN 0.670 nan 8.290 nan 0.000 0.533 191 L N -0.542 120.375 121.223 -0.510 0.000 2.346 191 L HA 0.746 5.086 4.340 0.000 0.000 0.274 191 L C -0.449 175.943 176.870 -0.796 0.000 1.007 191 L CA -1.417 53.192 54.840 -0.385 0.000 0.818 191 L CB 1.678 43.606 42.059 -0.218 0.000 1.284 191 L HN 0.075 nan 8.230 nan 0.000 0.424 192 Y N 0.349 120.587 120.300 -0.104 0.000 2.391 192 Y HA 0.374 4.924 4.550 0.000 0.000 0.341 192 Y C -0.232 175.503 175.900 -0.275 0.000 0.965 192 Y CA -0.854 57.078 58.100 -0.281 0.000 1.067 192 Y CB 1.824 40.087 38.460 -0.327 0.000 1.199 192 Y HN 0.457 nan 8.280 nan 0.000 0.450 193 E N 2.729 122.730 120.200 -0.332 0.000 2.197 193 E HA 0.346 4.696 4.350 0.000 0.000 0.281 193 E C -1.495 174.939 176.600 -0.277 0.000 0.995 193 E CA -0.625 55.659 56.400 -0.192 0.000 0.808 193 E CB 1.230 30.819 29.700 -0.185 0.000 1.093 193 E HN 0.495 nan 8.360 nan 0.000 0.394 194 Y N 0.818 121.142 120.300 0.040 0.000 2.509 194 Y HA 0.351 4.901 4.550 0.000 0.000 0.341 194 Y C -0.116 175.816 175.900 0.052 0.000 1.038 194 Y CA -0.891 57.286 58.100 0.129 0.000 1.089 194 Y CB 1.784 40.325 38.460 0.135 0.000 1.241 194 Y HN 0.434 nan 8.280 nan 0.000 0.468 195 D N 1.441 121.984 120.400 0.239 0.000 3.036 195 D HA 0.336 4.976 4.640 0.000 0.000 0.244 195 D C -2.041 174.333 176.300 0.124 0.000 1.337 195 D CA 0.022 54.118 54.000 0.160 0.000 0.829 195 D CB 0.583 41.452 40.800 0.115 0.000 1.478 195 D HN 0.357 nan 8.370 nan 0.000 0.570 196 V N 1.669 121.629 119.914 0.076 0.000 3.012 196 V HA 0.824 4.945 4.120 0.000 0.000 0.307 196 V C -1.363 174.680 176.094 -0.086 0.000 1.166 196 V CA -0.578 61.729 62.300 0.012 0.000 0.974 196 V CB 2.203 34.094 31.823 0.114 0.000 1.040 196 V HN 0.280 nan 8.190 nan 0.000 0.428 197 V N 2.955 122.814 119.914 -0.091 0.000 2.656 197 V HA 1.073 5.194 4.120 0.000 0.000 0.307 197 V C -0.209 175.864 176.094 -0.035 0.000 1.051 197 V CA -0.168 62.062 62.300 -0.116 0.000 0.893 197 V CB 1.195 32.949 31.823 -0.115 0.000 0.999 197 V HN 1.762 nan 8.190 nan 0.000 0.426 198 A N 3.488 126.315 122.820 0.011 0.000 2.435 198 A HA 0.849 5.169 4.320 0.000 0.000 0.304 198 A C -1.695 175.944 177.584 0.092 0.000 1.064 198 A CA -0.715 51.346 52.037 0.040 0.000 0.727 198 A CB 1.873 20.902 19.000 0.048 0.000 1.284 198 A HN 1.495 nan 8.150 nan 0.000 0.415 199 Y N 1.795 122.056 120.300 -0.064 0.000 2.328 199 Y HA 0.594 5.144 4.550 0.000 0.000 0.333 199 Y C -1.268 174.562 175.900 -0.116 0.000 0.958 199 Y CA -0.638 57.396 58.100 -0.110 0.000 1.167 199 Y CB 1.700 40.116 38.460 -0.074 0.000 1.151 199 Y HN 0.455 nan 8.280 nan 0.000 0.470 200 V N 7.062 126.763 119.914 -0.356 0.000 2.447 200 V HA 0.275 4.395 4.120 0.000 0.000 0.292 200 V C -0.799 175.110 176.094 -0.307 0.000 1.021 200 V CA -0.763 61.426 62.300 -0.185 0.000 0.850 200 V CB 1.385 33.163 31.823 -0.075 0.000 1.005 200 V HN 0.858 nan 8.190 nan 0.000 0.426 201 D N 2.148 122.432 120.400 -0.192 0.000 2.487 201 D HA 0.411 5.051 4.640 0.000 0.000 0.262 201 D C 0.380 176.661 176.300 -0.031 0.000 1.130 201 D CA -0.577 53.327 54.000 -0.161 0.000 1.038 201 D CB 1.353 42.108 40.800 -0.074 0.000 1.142 201 D HN 0.401 nan 8.370 nan 0.000 0.575 202 S N -2.006 113.690 115.700 -0.007 0.000 3.631 202 S HA -0.009 4.462 4.470 0.000 0.000 0.366 202 S C 0.048 174.690 174.600 0.071 0.000 0.993 202 S CA 0.627 58.846 58.200 0.033 0.000 1.167 202 S CB -2.350 60.862 63.200 0.020 0.000 0.909 202 S HN 1.058 nan 8.310 nan 0.000 0.478 203 V N -2.295 117.698 119.914 0.133 0.000 2.962 203 V HA 0.680 4.800 4.120 0.000 0.000 0.313 203 V C -0.127 176.107 176.094 0.232 0.000 1.099 203 V CA -1.294 61.100 62.300 0.157 0.000 0.971 203 V CB 1.850 33.759 31.823 0.144 0.000 1.028 203 V HN 0.286 nan 8.190 nan 0.000 0.430 204 Q N 1.418 121.291 119.800 0.122 0.000 2.259 204 Q HA 0.467 4.807 4.340 0.000 0.000 0.246 204 Q C -0.863 175.056 176.000 -0.134 0.000 0.920 204 Q CA -0.527 55.322 55.803 0.078 0.000 0.895 204 Q CB 1.807 30.569 28.738 0.040 0.000 1.220 204 Q HN 0.743 nan 8.270 nan 0.000 0.439 205 F N 2.119 121.767 119.950 -0.504 0.000 2.529 205 F HA 0.004 4.531 4.527 0.000 0.000 0.365 205 F C 0.092 175.588 175.800 -0.508 0.000 1.102 205 F CA 0.278 57.820 58.000 -0.763 0.000 1.271 205 F CB 0.611 39.274 39.000 -0.562 0.000 1.120 205 F HN 0.392 nan 8.300 nan 0.000 0.579 206 D N 4.463 123.972 120.400 -1.485 0.000 2.443 206 D HA 0.211 4.851 4.640 0.000 0.000 0.281 206 D C 1.147 176.323 176.300 -1.873 0.000 1.210 206 D CA 0.178 53.364 54.000 -1.357 0.000 0.875 206 D CB 0.643 40.787 40.800 -1.094 0.000 1.125 206 D HN 0.746 nan 8.370 nan 0.000 0.503 207 G N 1.662 109.471 108.800 -1.651 0.000 2.505 207 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 207 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 207 G C 1.163 175.767 174.900 -0.494 0.000 1.145 207 G CA 1.095 45.603 45.100 -0.986 0.000 0.761 207 G HN 0.527 nan 8.290 nan 0.000 0.571 208 E N -0.194 119.758 120.200 -0.413 0.000 2.107 208 E HA -0.147 4.203 4.350 0.000 0.000 0.191 208 E C 2.372 178.819 176.600 -0.255 0.000 0.982 208 E CA 1.037 57.293 56.400 -0.241 0.000 0.809 208 E CB -0.239 29.357 29.700 -0.173 0.000 0.756 208 E HN 0.625 nan 8.360 nan 0.000 0.459 209 Q N -0.730 118.818 119.800 -0.421 0.000 2.167 209 Q HA -0.139 4.202 4.340 0.000 0.000 0.202 209 Q C 1.603 177.498 176.000 -0.175 0.000 0.970 209 Q CA 1.122 56.755 55.803 -0.284 0.000 0.855 209 Q CB 0.011 28.547 28.738 -0.338 0.000 0.911 209 Q HN 0.283 nan 8.270 nan 0.000 0.438 210 F N 1.095 120.771 119.950 -0.456 0.000 2.128 210 F HA -0.034 4.494 4.527 0.000 0.000 0.295 210 F C 2.097 177.742 175.800 -0.258 0.000 1.100 210 F CA 0.920 58.481 58.000 -0.732 0.000 1.260 210 F CB -0.869 37.646 39.000 -0.809 0.000 1.009 210 F HN 0.139 nan 8.300 nan 0.000 0.476 211 E N 0.211 120.459 120.200 0.080 0.000 2.049 211 E HA -0.279 4.071 4.350 0.000 0.000 0.198 211 E C 2.187 178.857 176.600 0.116 0.000 1.007 211 E CA 1.647 58.151 56.400 0.173 0.000 0.809 211 E CB -0.290 29.479 29.700 0.115 0.000 0.749 211 E HN 0.472 nan 8.360 nan 0.000 0.450 212 E N -0.079 120.151 120.200 0.050 0.000 2.058 212 E HA -0.224 4.127 4.350 0.000 0.000 0.194 212 E C 1.916 178.581 176.600 0.108 0.000 0.997 212 E CA 0.961 57.382 56.400 0.036 0.000 0.801 212 E CB -0.131 29.569 29.700 -0.001 0.000 0.746 212 E HN 0.157 nan 8.360 nan 0.000 0.450 213 F N 0.707 120.668 119.950 0.018 0.000 2.146 213 F HA -0.152 4.375 4.527 0.000 0.000 0.298 213 F C 2.136 178.010 175.800 0.122 0.000 1.096 213 F CA 0.990 59.031 58.000 0.070 0.000 1.275 213 F CB -0.437 38.628 39.000 0.108 0.000 1.008 213 F HN -0.095 nan 8.300 nan 0.000 0.480 214 V N 0.028 120.230 119.914 0.480 0.000 2.295 214 V HA -0.327 3.793 4.120 0.000 0.000 0.246 214 V C 2.280 178.560 176.094 0.309 0.000 1.049 214 V CA 2.127 64.694 62.300 0.444 0.000 1.024 214 V CB -0.809 31.330 31.823 0.527 0.000 0.648 214 V HN 0.339 nan 8.190 nan 0.000 0.447 215 Q N 0.341 120.242 119.800 0.167 0.000 2.234 215 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 215 Q C 2.290 178.299 176.000 0.016 0.000 0.980 215 Q CA 1.863 57.644 55.803 -0.037 0.000 0.869 215 Q CB -0.291 28.329 28.738 -0.197 0.000 0.912 215 Q HN 0.784 nan 8.270 nan 0.000 0.436 216 S N -0.388 115.344 115.700 0.053 0.000 2.607 216 S HA 0.052 4.522 4.470 0.000 0.000 0.224 216 S C 0.641 175.285 174.600 0.073 0.000 0.969 216 S CA -0.233 57.985 58.200 0.029 0.000 0.927 216 S CB -0.152 63.031 63.200 -0.028 0.000 0.772 216 S HN 0.153 nan 8.310 nan 0.000 0.533 217 L N 1.847 123.147 121.223 0.128 0.000 2.397 217 L HA 0.439 4.779 4.340 0.000 0.000 0.271 217 L C -0.096 176.836 176.870 0.103 0.000 1.148 217 L CA -0.357 54.563 54.840 0.133 0.000 0.825 217 L CB 0.669 42.826 42.059 0.164 0.000 1.117 217 L HN 0.218 nan 8.230 nan 0.000 0.456 218 I N 4.135 124.756 120.570 0.085 0.000 2.330 218 I HA 0.288 4.459 4.170 0.000 0.000 0.289 218 I C 0.023 176.164 176.117 0.041 0.000 1.001 218 I CA -0.361 60.972 61.300 0.054 0.000 1.193 218 I CB 1.206 39.225 38.000 0.031 0.000 1.345 218 I HN 0.410 nan 8.210 nan 0.000 0.461 219 L N 7.596 128.847 121.223 0.047 0.000 2.439 219 L HA 0.446 4.786 4.340 0.000 0.000 0.261 219 L C -1.805 175.028 176.870 -0.062 0.000 1.153 219 L CA -1.623 53.232 54.840 0.024 0.000 0.808 219 L CB 0.554 42.687 42.059 0.123 0.000 1.126 219 L HN 0.374 nan 8.230 nan 0.000 0.460 220 P HA 0.108 nan 4.420 nan 0.000 0.276 220 P C -0.846 176.353 177.300 -0.168 0.000 1.252 220 P CA -0.379 62.539 63.100 -0.304 0.000 0.802 220 P CB 1.472 32.799 31.700 -0.621 0.000 1.035 221 S N -0.431 115.153 115.700 -0.194 0.000 2.690 221 S HA 0.303 4.774 4.470 0.000 0.000 0.291 221 S C 0.864 175.407 174.600 -0.095 0.000 1.138 221 S CA -0.394 57.654 58.200 -0.254 0.000 1.013 221 S CB 0.853 63.601 63.200 -0.753 0.000 1.053 221 S HN 0.424 nan 8.310 nan 0.000 0.539 222 S N 1.806 117.413 115.700 -0.155 0.000 2.554 222 S HA 0.303 4.773 4.470 0.000 0.000 0.226 222 S C -0.409 174.115 174.600 -0.127 0.000 0.980 222 S CA -0.440 57.706 58.200 -0.090 0.000 0.939 222 S CB -0.973 61.951 63.200 -0.460 0.000 0.832 222 S HN 0.769 nan 8.310 nan 0.000 0.486 223 F N 1.096 120.949 119.950 -0.161 0.000 3.074 223 F HA -0.175 4.352 4.527 0.001 0.000 0.287 223 F C 0.194 175.865 175.800 -0.215 0.000 0.932 223 F CA 0.447 58.357 58.000 -0.150 0.000 0.995 223 F CB -1.573 37.361 39.000 -0.110 0.000 0.966 223 F HN 0.088 nan 8.300 nan 0.000 0.721 224 K N 0.070 120.301 120.400 -0.282 0.000 2.203 224 K HA 0.408 4.728 4.320 0.000 0.000 0.251 224 K C 0.844 177.343 176.600 -0.167 0.000 0.944 224 K CA -0.795 55.316 56.287 -0.294 0.000 0.829 224 K CB 1.149 33.286 32.500 -0.605 0.000 1.125 224 K HN -0.119 nan 8.250 nan 0.000 0.430 225 N N 0.571 119.212 118.700 -0.099 0.000 2.188 225 N HA -0.125 4.616 4.740 0.000 0.000 0.184 225 N C 1.213 176.708 175.510 -0.025 0.000 1.018 225 N CA 1.273 54.293 53.050 -0.050 0.000 0.858 225 N CB -0.001 38.470 38.487 -0.027 0.000 0.989 225 N HN 0.604 nan 8.380 nan 0.000 0.426 226 S N 0.273 115.972 115.700 -0.003 0.000 2.634 226 S HA 0.023 4.493 4.470 0.000 0.000 0.221 226 S C 0.334 174.996 174.600 0.102 0.000 0.952 226 S CA -0.563 57.672 58.200 0.058 0.000 0.930 226 S CB -0.552 62.711 63.200 0.105 0.000 0.780 226 S HN 0.392 nan 8.310 nan 0.000 0.498 227 E N 2.178 122.403 120.200 0.042 0.000 2.338 227 E HA 0.353 4.703 4.350 0.000 0.000 0.272 227 E C -0.341 176.315 176.600 0.093 0.000 1.029 227 E CA -0.717 55.743 56.400 0.101 0.000 0.872 227 E CB 0.489 30.171 29.700 -0.030 0.000 1.015 227 E HN 0.527 nan 8.360 nan 0.000 0.417 228 K N 0.860 121.348 120.400 0.147 0.000 2.482 228 K HA 0.469 4.790 4.320 0.000 0.000 0.257 228 K C -1.206 175.483 176.600 0.148 0.000 0.969 228 K CA -1.064 55.292 56.287 0.116 0.000 0.842 228 K CB 1.898 34.454 32.500 0.093 0.000 1.359 228 K HN 0.322 nan 8.250 nan 0.000 0.441 229 V N 3.005 122.993 119.914 0.124 0.000 2.383 229 V HA 0.306 4.426 4.120 0.000 0.000 0.275 229 V C -0.210 175.967 176.094 0.139 0.000 1.036 229 V CA -0.668 61.723 62.300 0.153 0.000 0.889 229 V CB 0.709 32.611 31.823 0.130 0.000 0.985 229 V HN 0.540 nan 8.190 nan 0.000 0.459 230 L N 5.013 126.340 121.223 0.172 0.000 2.334 230 L HA 0.533 4.873 4.340 0.000 0.000 0.276 230 L C -0.907 176.017 176.870 0.090 0.000 1.014 230 L CA -0.832 54.057 54.840 0.081 0.000 0.815 230 L CB 1.831 43.913 42.059 0.037 0.000 1.268 230 L HN 0.618 nan 8.230 nan 0.000 0.428 231 Y N 2.588 122.795 120.300 -0.154 0.000 2.330 231 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 231 Y C -1.327 174.362 175.900 -0.353 0.000 1.036 231 Y CA -0.562 57.459 58.100 -0.132 0.000 1.125 231 Y CB 0.766 39.183 38.460 -0.072 0.000 1.194 231 Y HN 0.288 nan 8.280 nan 0.000 0.469 232 Y N 4.767 124.413 120.300 -1.090 0.000 2.376 232 Y HA 0.326 4.876 4.550 0.001 0.000 0.340 232 Y C -0.252 175.075 175.900 -0.955 0.000 0.965 232 Y CA -0.994 56.534 58.100 -0.953 0.000 1.078 232 Y CB 1.546 39.327 38.460 -1.132 0.000 1.193 232 Y HN 0.640 nan 8.280 nan 0.000 0.452 233 N N 3.840 122.313 118.700 -0.378 0.000 2.762 233 N HA 0.111 4.851 4.740 0.000 0.000 0.252 233 N C -1.249 174.281 175.510 0.034 0.000 1.269 233 N CA -0.396 52.583 53.050 -0.119 0.000 0.799 233 N CB 0.587 39.090 38.487 0.026 0.000 1.173 233 N HN 0.897 nan 8.380 nan 0.000 0.516 234 E N 0.982 121.238 120.200 0.093 0.000 2.299 234 E HA 0.865 5.215 4.350 0.000 0.000 0.260 234 E C -1.036 175.627 176.600 0.105 0.000 0.944 234 E CA -1.245 55.220 56.400 0.107 0.000 0.815 234 E CB 1.920 31.702 29.700 0.136 0.000 1.252 234 E HN 0.243 nan 8.360 nan 0.000 0.418 235 A N 0.199 123.059 122.820 0.066 0.000 2.475 235 A HA 0.649 4.969 4.320 0.000 0.000 0.281 235 A C -0.196 177.395 177.584 0.012 0.000 1.263 235 A CA -0.527 51.531 52.037 0.034 0.000 0.776 235 A CB 1.826 20.834 19.000 0.012 0.000 1.347 235 A HN 0.509 nan 8.150 nan 0.000 0.443 236 S N -1.184 114.508 115.700 -0.012 0.000 2.800 236 S HA 0.197 4.667 4.470 0.000 0.000 0.266 236 S C -0.636 173.945 174.600 -0.032 0.000 1.029 236 S CA -0.008 58.177 58.200 -0.024 0.000 1.302 236 S CB 0.143 63.320 63.200 -0.038 0.000 1.212 236 S HN 0.721 nan 8.310 nan 0.000 0.683 237 K N 2.352 122.729 120.400 -0.038 0.000 3.148 237 K HA -0.211 4.109 4.320 0.000 0.000 0.267 237 K C 0.037 176.606 176.600 -0.051 0.000 0.996 237 K CA 1.267 57.526 56.287 -0.047 0.000 0.737 237 K CB -2.454 30.028 32.500 -0.030 0.000 1.308 237 K HN 0.770 nan 8.250 nan 0.000 0.470 238 N N -2.835 115.826 118.700 -0.064 0.000 2.032 238 N HA 0.003 4.744 4.740 0.000 0.000 0.240 238 N C -0.752 174.706 175.510 -0.087 0.000 1.470 238 N CA -0.338 52.669 53.050 -0.071 0.000 1.093 238 N CB 0.410 38.863 38.487 -0.057 0.000 1.157 238 N HN 0.155 nan 8.380 nan 0.000 0.691 239 K N 0.326 120.683 120.400 -0.072 0.000 2.561 239 K HA 0.612 4.932 4.320 0.000 0.000 0.254 239 K C -2.042 174.549 176.600 -0.015 0.000 0.942 239 K CA -0.362 55.893 56.287 -0.054 0.000 0.818 239 K CB 2.061 34.525 32.500 -0.061 0.000 1.306 239 K HN 0.158 nan 8.250 nan 0.000 0.435 240 S N 4.266 120.002 115.700 0.060 0.000 2.532 240 S HA 0.729 5.199 4.470 0.000 0.000 0.299 240 S C -1.207 173.534 174.600 0.235 0.000 1.105 240 S CA -0.754 57.523 58.200 0.127 0.000 1.018 240 S CB 0.621 63.861 63.200 0.066 0.000 1.021 240 S HN 0.547 nan 8.310 nan 0.000 0.483 241 M N 5.217 124.950 119.600 0.222 0.000 2.085 241 M HA 0.532 5.012 4.480 0.000 0.000 0.309 241 M C -1.052 175.478 176.300 0.384 0.000 0.947 241 M CA -0.102 55.364 55.300 0.276 0.000 0.918 241 M CB 1.635 34.353 32.600 0.198 0.000 1.504 241 M HN 0.498 nan 8.290 nan 0.000 0.420 242 I N 5.059 125.893 120.570 0.440 0.000 2.411 242 I HA 0.566 4.737 4.170 0.000 0.000 0.284 242 I C -1.152 175.238 176.117 0.454 0.000 1.012 242 I CA -0.843 60.653 61.300 0.326 0.000 1.119 242 I CB 0.804 39.021 38.000 0.361 0.000 1.261 242 I HN 0.713 nan 8.210 nan 0.000 0.448 243 Y N 4.220 124.597 120.300 0.129 0.000 2.750 243 Y HA 0.609 5.159 4.550 0.001 0.000 0.335 243 Y C -1.739 174.292 175.900 0.218 0.000 1.252 243 Y CA -1.506 56.726 58.100 0.220 0.000 1.064 243 Y CB 1.113 39.719 38.460 0.243 0.000 1.321 243 Y HN 0.227 nan 8.280 nan 0.000 0.451 244 K N 1.032 121.652 120.400 0.367 0.000 2.267 244 K HA 0.937 5.257 4.320 0.000 0.000 0.246 244 K C -1.279 175.602 176.600 0.468 0.000 0.954 244 K CA -0.998 55.485 56.287 0.326 0.000 0.824 244 K CB 2.382 35.071 32.500 0.315 0.000 1.167 244 K HN 0.952 nan 8.250 nan 0.000 0.431 245 A N 1.622 124.698 122.820 0.427 0.000 2.515 245 A HA 0.612 4.932 4.320 0.000 0.000 0.296 245 A C -1.904 175.891 177.584 0.350 0.000 1.094 245 A CA -0.706 51.581 52.037 0.416 0.000 0.718 245 A CB 1.273 20.527 19.000 0.425 0.000 1.307 245 A HN 0.559 nan 8.150 nan 0.000 0.408 246 L N 0.963 122.391 121.223 0.342 0.000 2.272 246 L HA 0.608 4.948 4.340 0.000 0.000 0.289 246 L C -0.347 176.712 176.870 0.315 0.000 1.032 246 L CA 0.300 55.341 54.840 0.335 0.000 0.810 246 L CB 0.970 43.281 42.059 0.420 0.000 1.205 246 L HN 0.743 nan 8.230 nan 0.000 0.422 247 E N 5.330 125.711 120.200 0.301 0.000 2.212 247 E HA 0.665 5.015 4.350 0.000 0.000 0.268 247 E C -1.472 175.332 176.600 0.340 0.000 0.902 247 E CA -0.521 56.027 56.400 0.246 0.000 0.779 247 E CB 2.015 31.834 29.700 0.199 0.000 1.172 247 E HN 0.491 nan 8.360 nan 0.000 0.409 248 F N -1.828 118.216 119.950 0.155 0.000 2.713 248 F HA 0.605 5.132 4.527 0.000 0.000 0.311 248 F C -1.083 174.825 175.800 0.180 0.000 1.141 248 F CA -0.915 57.144 58.000 0.097 0.000 0.939 248 F CB 1.296 40.285 39.000 -0.018 0.000 1.325 248 F HN 0.127 nan 8.300 nan 0.000 0.453 249 T N 0.837 115.581 114.554 0.317 0.000 2.863 249 T HA 0.738 5.088 4.350 0.000 0.000 0.285 249 T C -0.550 174.296 174.700 0.243 0.000 1.009 249 T CA -0.459 61.787 62.100 0.244 0.000 0.989 249 T CB 1.804 70.758 68.868 0.144 0.000 1.004 249 T HN 0.972 nan 8.240 nan 0.000 0.455 250 T N -0.409 114.270 114.554 0.207 0.000 2.907 250 T HA 0.879 5.230 4.350 0.000 0.000 0.290 250 T C -1.293 173.376 174.700 -0.051 0.000 1.066 250 T CA -0.956 61.199 62.100 0.092 0.000 1.012 250 T CB 2.315 71.262 68.868 0.132 0.000 1.184 250 T HN 0.836 nan 8.240 nan 0.000 0.522 251 E N -0.673 119.460 120.200 -0.113 0.000 2.396 251 E HA 0.545 4.895 4.350 0.000 0.000 0.280 251 E C -1.689 174.827 176.600 -0.139 0.000 1.065 251 E CA -1.113 55.180 56.400 -0.178 0.000 0.831 251 E CB 1.356 30.999 29.700 -0.095 0.000 1.272 251 E HN 0.586 nan 8.360 nan 0.000 0.443 252 S N 0.407 116.019 115.700 -0.145 0.000 2.571 252 S HA 0.455 4.925 4.470 0.000 0.000 0.238 252 S C 0.240 174.800 174.600 -0.066 0.000 1.153 252 S CA 0.218 58.366 58.200 -0.087 0.000 1.141 252 S CB 0.502 63.654 63.200 -0.079 0.000 1.133 252 S HN 0.753 nan 8.310 nan 0.000 0.464 253 S N 2.661 118.334 115.700 -0.046 0.000 2.653 253 S HA 0.163 4.633 4.470 0.000 0.000 0.233 253 S C 1.573 176.161 174.600 -0.020 0.000 0.970 253 S CA 0.958 59.140 58.200 -0.030 0.000 0.947 253 S CB -0.943 62.245 63.200 -0.021 0.000 0.771 253 S HN 1.125 nan 8.310 nan 0.000 0.538 254 W N 0.645 121.933 121.300 -0.020 0.000 2.233 254 W HA 0.197 4.857 4.660 0.000 0.000 0.321 254 W C 2.333 178.849 176.519 -0.005 0.000 1.187 254 W CA 1.467 58.806 57.345 -0.010 0.000 1.172 254 W CB -1.390 28.065 29.460 -0.008 0.000 1.186 254 W HN 0.426 nan 8.180 nan 0.000 0.456 255 G N 0.417 109.215 108.800 -0.003 0.000 2.666 255 G HA2 0.163 4.123 3.960 0.000 0.000 0.215 255 G HA3 0.163 4.123 3.960 0.000 0.000 0.215 255 G C 0.604 175.507 174.900 0.004 0.000 1.294 255 G CA 1.580 46.683 45.100 0.005 0.000 0.811 255 G HN 0.460 nan 8.290 nan 0.000 0.594 256 K N -1.319 119.082 120.400 0.002 0.000 2.477 256 K HA 0.520 4.841 4.320 0.000 0.000 0.255 256 K C -0.387 176.207 176.600 -0.009 0.000 0.952 256 K CA -0.490 55.798 56.287 0.002 0.000 0.826 256 K CB 2.095 34.603 32.500 0.013 0.000 1.331 256 K HN 0.075 nan 8.250 nan 0.000 0.437 257 S N 1.494 117.189 115.700 -0.008 0.000 3.806 257 S HA -0.061 4.409 4.470 0.000 0.000 0.218 257 S C -0.408 174.182 174.600 -0.017 0.000 1.146 257 S CA 0.036 58.227 58.200 -0.016 0.000 1.030 257 S CB -0.796 62.399 63.200 -0.008 0.000 1.617 257 S HN 0.435 nan 8.310 nan 0.000 0.487 258 E N 3.007 123.184 120.200 -0.039 0.000 2.197 258 E HA 0.299 4.650 4.350 0.000 0.000 0.281 258 E C -0.720 175.805 176.600 -0.124 0.000 0.995 258 E CA -0.580 55.800 56.400 -0.033 0.000 0.808 258 E CB 0.572 30.274 29.700 0.003 0.000 1.093 258 E HN 0.430 nan 8.360 nan 0.000 0.394 259 K N 3.515 123.891 120.400 -0.040 0.000 2.292 259 K HA 0.313 4.633 4.320 0.000 0.000 0.257 259 K C -1.425 175.222 176.600 0.078 0.000 0.940 259 K CA -0.855 55.397 56.287 -0.058 0.000 0.811 259 K CB 1.279 33.779 32.500 -0.000 0.000 1.120 259 K HN 0.382 nan 8.250 nan 0.000 0.428 260 Y N 1.234 121.424 120.300 -0.184 0.000 2.341 260 Y HA 0.274 4.824 4.550 0.000 0.000 0.337 260 Y C 0.120 175.892 175.900 -0.215 0.000 1.014 260 Y CA -1.586 56.192 58.100 -0.538 0.000 1.111 260 Y CB 1.141 38.875 38.460 -1.209 0.000 1.194 260 Y HN 0.417 nan 8.280 nan 0.000 0.462 261 N N 3.597 122.324 118.700 0.044 0.000 2.501 261 N HA 0.097 4.837 4.740 0.000 0.000 0.245 261 N C -1.202 174.374 175.510 0.110 0.000 0.974 261 N CA -0.347 52.772 53.050 0.114 0.000 0.941 261 N CB 0.848 39.396 38.487 0.102 0.000 1.122 261 N HN 0.497 nan 8.380 nan 0.000 0.507 262 W N 1.426 122.580 121.300 -0.243 0.000 2.381 262 W HA 0.408 5.068 4.660 0.000 0.000 0.329 262 W C 0.856 177.178 176.519 -0.327 0.000 1.157 262 W CA -0.551 56.559 57.345 -0.392 0.000 1.240 262 W CB 0.955 29.658 29.460 -1.263 0.000 1.199 262 W HN 0.202 nan 8.180 nan 0.000 0.579 263 K N 4.586 124.990 120.400 0.007 0.000 2.731 263 K HA 0.407 4.727 4.320 0.000 0.000 0.257 263 K C -1.158 175.462 176.600 0.033 0.000 1.032 263 K CA -0.275 56.037 56.287 0.042 0.000 0.983 263 K CB 0.412 32.931 32.500 0.031 0.000 1.248 263 K HN 0.641 nan 8.250 nan 0.000 0.484 264 I N -1.129 119.469 120.570 0.047 0.000 3.466 264 I HA 0.590 4.760 4.170 0.000 0.000 0.311 264 I C -0.607 175.565 176.117 0.092 0.000 1.155 264 I CA -1.004 60.276 61.300 -0.034 0.000 0.959 264 I CB 1.021 38.859 38.000 -0.270 0.000 1.332 264 I HN 0.499 nan 8.210 nan 0.000 0.483 265 F N 0.417 120.483 119.950 0.193 0.000 3.067 265 F HA -0.207 4.320 4.527 0.000 0.000 0.279 265 F C 0.426 176.326 175.800 0.168 0.000 0.945 265 F CA -0.623 57.477 58.000 0.167 0.000 0.948 265 F CB -2.695 36.399 39.000 0.157 0.000 0.898 265 F HN 0.485 nan 8.300 nan 0.000 0.746 266 C N 2.477 121.960 119.300 0.305 0.000 2.627 266 C HA 0.343 4.803 4.460 0.000 0.000 0.404 266 C C 0.875 176.005 174.990 0.233 0.000 1.340 266 C CA -0.437 58.749 59.018 0.280 0.000 1.758 266 C CB -0.559 27.234 27.740 0.088 0.000 2.501 266 C HN 0.417 nan 8.230 nan 0.000 0.588 267 N N 2.104 120.960 118.700 0.259 0.000 2.249 267 N HA 0.695 5.435 4.740 0.000 0.000 0.296 267 N C 0.104 175.726 175.510 0.187 0.000 1.051 267 N CA 0.052 53.128 53.050 0.044 0.000 0.815 267 N CB 2.406 40.900 38.487 0.012 0.000 1.487 267 N HN 0.910 nan 8.380 nan 0.000 0.475 268 G N 0.597 109.392 108.800 -0.010 0.000 2.491 268 G HA2 0.193 4.153 3.960 0.000 0.000 0.183 268 G HA3 0.193 4.153 3.960 0.000 0.000 0.183 268 G C -2.118 172.769 174.900 -0.022 0.000 1.221 268 G CA -0.640 44.563 45.100 0.173 0.000 0.996 268 G HN 0.287 nan 8.290 nan 0.000 0.474 269 F N 0.649 120.734 119.950 0.224 0.000 2.518 269 F HA 0.765 5.293 4.527 0.000 0.000 0.323 269 F C 0.198 176.085 175.800 0.145 0.000 1.129 269 F CA -0.743 57.304 58.000 0.077 0.000 0.920 269 F CB 2.139 40.891 39.000 -0.413 0.000 1.160 269 F HN 0.266 nan 8.300 nan 0.000 0.440 270 I N 3.990 124.722 120.570 0.269 0.000 2.411 270 I HA 0.201 4.371 4.170 0.000 0.000 0.284 270 I C -1.421 174.900 176.117 0.339 0.000 1.012 270 I CA -0.899 60.481 61.300 0.134 0.000 1.119 270 I CB 1.463 39.290 38.000 -0.289 0.000 1.261 270 I HN 0.507 nan 8.210 nan 0.000 0.448 271 Y N 6.225 126.670 120.300 0.242 0.000 2.342 271 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 271 Y C -0.022 175.965 175.900 0.145 0.000 0.965 271 Y CA -0.830 57.425 58.100 0.260 0.000 1.159 271 Y CB 0.895 39.669 38.460 0.524 0.000 1.157 271 Y HN 0.449 nan 8.280 nan 0.000 0.486 272 D N 5.993 126.167 120.400 -0.377 0.000 2.422 272 D HA 0.090 4.730 4.640 0.000 0.000 0.227 272 D C 0.463 176.383 176.300 -0.633 0.000 1.190 272 D CA 0.106 53.907 54.000 -0.331 0.000 0.905 272 D CB 0.798 41.534 40.800 -0.106 0.000 1.034 272 D HN 0.734 nan 8.370 nan 0.000 0.507 273 K N 2.592 122.727 120.400 -0.441 0.000 2.281 273 K HA -0.164 4.157 4.320 0.000 0.000 0.203 273 K C 1.675 178.179 176.600 -0.161 0.000 1.046 273 K CA 0.769 56.896 56.287 -0.267 0.000 0.938 273 K CB 0.460 32.906 32.500 -0.091 0.000 0.737 273 K HN 0.317 nan 8.250 nan 0.000 0.458 274 K N 0.877 121.184 120.400 -0.154 0.000 1.991 274 K HA -0.084 4.236 4.320 0.000 0.000 0.208 274 K C 2.162 178.706 176.600 -0.093 0.000 1.038 274 K CA 1.619 57.852 56.287 -0.091 0.000 0.943 274 K CB -0.004 32.452 32.500 -0.072 0.000 0.736 274 K HN 0.107 nan 8.250 nan 0.000 0.440 275 S N 0.396 116.027 115.700 -0.115 0.000 2.561 275 S HA 0.032 4.502 4.470 0.000 0.000 0.225 275 S C 0.143 174.667 174.600 -0.126 0.000 0.977 275 S CA 0.379 58.524 58.200 -0.092 0.000 0.926 275 S CB 0.018 63.182 63.200 -0.059 0.000 0.769 275 S HN 0.255 nan 8.310 nan 0.000 0.533 276 K N -0.027 120.237 120.400 -0.227 0.000 3.167 276 K HA -0.086 4.234 4.320 0.000 0.000 0.272 276 K C -0.744 175.747 176.600 -0.181 0.000 1.137 276 K CA 0.497 56.679 56.287 -0.173 0.000 0.800 276 K CB -2.762 29.756 32.500 0.030 0.000 1.253 276 K HN 0.460 nan 8.250 nan 0.000 0.497 277 V N 0.976 120.657 119.914 -0.387 0.000 2.483 277 V HA 0.510 4.630 4.120 0.000 0.000 0.295 277 V C 0.170 176.027 176.094 -0.396 0.000 1.035 277 V CA -1.026 61.008 62.300 -0.442 0.000 0.896 277 V CB 1.913 33.379 31.823 -0.595 0.000 0.986 277 V HN 0.258 nan 8.190 nan 0.000 0.447 278 L N 5.550 126.566 121.223 -0.346 0.000 2.313 278 L HA 0.600 4.940 4.340 0.000 0.000 0.283 278 L C -1.297 175.347 176.870 -0.377 0.000 1.013 278 L CA -0.010 54.777 54.840 -0.089 0.000 0.816 278 L CB 1.108 43.247 42.059 0.134 0.000 1.236 278 L HN 0.549 nan 8.230 nan 0.000 0.419 279 Y N 4.366 124.671 120.300 0.008 0.000 2.331 279 Y HA 0.664 5.215 4.550 0.000 0.000 0.338 279 Y C -0.248 175.720 175.900 0.112 0.000 0.992 279 Y CA -0.793 57.351 58.100 0.074 0.000 1.121 279 Y CB 1.818 40.349 38.460 0.118 0.000 1.184 279 Y HN 0.292 nan 8.280 nan 0.000 0.469 280 V N 3.929 123.889 119.914 0.076 0.000 2.588 280 V HA 0.477 4.597 4.120 0.000 0.000 0.304 280 V C -0.688 175.117 176.094 -0.481 0.000 1.042 280 V CA -1.350 60.744 62.300 -0.344 0.000 0.877 280 V CB 1.951 33.459 31.823 -0.524 0.000 0.996 280 V HN 0.655 nan 8.190 nan 0.000 0.425 281 K N 4.879 124.720 120.400 -0.930 0.000 2.579 281 K HA 0.678 4.998 4.320 0.000 0.000 0.250 281 K C -1.646 174.535 176.600 -0.698 0.000 0.952 281 K CA -0.553 55.158 56.287 -0.960 0.000 0.857 281 K CB 1.185 32.687 32.500 -1.663 0.000 1.123 281 K HN 0.683 nan 8.250 nan 0.000 0.433 282 L N 4.825 125.769 121.223 -0.466 0.000 2.488 282 L HA 0.276 4.616 4.340 0.000 0.000 0.250 282 L C -0.954 175.880 176.870 -0.060 0.000 1.280 282 L CA -0.874 53.782 54.840 -0.305 0.000 0.929 282 L CB 0.737 42.508 42.059 -0.479 0.000 1.200 282 L HN 0.596 nan 8.230 nan 0.000 0.495 283 H N 3.808 122.783 119.070 -0.158 0.000 2.623 283 H HA 0.326 4.882 4.556 0.000 0.000 0.299 283 H C 0.285 175.564 175.328 -0.082 0.000 1.052 283 H CA -0.368 55.622 56.048 -0.097 0.000 1.231 283 H CB 0.508 30.205 29.762 -0.108 0.000 1.389 283 H HN 0.430 nan 8.280 nan 0.000 0.469 284 N N 2.633 121.201 118.700 -0.220 0.000 2.740 284 N HA -0.166 4.574 4.740 0.000 0.000 0.248 284 N C -0.563 174.850 175.510 -0.162 0.000 1.062 284 N CA 1.172 54.063 53.050 -0.265 0.000 0.704 284 N CB -1.713 36.477 38.487 -0.494 0.000 0.968 284 N HN 0.412 nan 8.380 nan 0.000 0.547 285 V N -3.642 116.257 119.914 -0.026 0.000 2.881 285 V HA 0.880 5.000 4.120 0.000 0.000 0.316 285 V C 0.662 176.838 176.094 0.137 0.000 1.070 285 V CA -0.405 61.913 62.300 0.030 0.000 0.976 285 V CB 2.455 34.306 31.823 0.046 0.000 1.038 285 V HN 0.079 nan 8.190 nan 0.000 0.446 286 T N 2.266 116.894 114.554 0.122 0.000 2.907 286 T HA 0.768 5.119 4.350 0.000 0.000 0.292 286 T C -0.566 174.253 174.700 0.198 0.000 1.043 286 T CA -0.337 61.854 62.100 0.151 0.000 1.003 286 T CB 1.649 70.536 68.868 0.032 0.000 1.084 286 T HN 1.171 nan 8.240 nan 0.000 0.483 287 S N -0.408 115.455 115.700 0.272 0.000 2.596 287 S HA 0.655 5.125 4.470 0.000 0.000 0.270 287 S C 0.720 175.469 174.600 0.248 0.000 1.155 287 S CA 0.023 58.361 58.200 0.231 0.000 0.827 287 S CB 1.112 64.452 63.200 0.235 0.000 1.130 287 S HN 0.789 nan 8.310 nan 0.000 0.467 288 A N 1.984 124.897 122.820 0.156 0.000 1.975 288 A HA 0.376 4.697 4.320 0.000 0.000 0.215 288 A C 0.641 178.339 177.584 0.191 0.000 1.170 288 A CA 0.462 52.602 52.037 0.171 0.000 0.656 288 A CB -0.623 18.421 19.000 0.073 0.000 0.821 288 A HN 0.700 nan 8.150 nan 0.000 0.449 289 L N 0.914 122.165 121.223 0.047 0.000 2.410 289 L HA 0.162 4.503 4.340 0.000 0.000 0.273 289 L C 0.015 176.850 176.870 -0.057 0.000 1.152 289 L CA -0.211 54.568 54.840 -0.102 0.000 0.855 289 L CB 0.110 41.933 42.059 -0.392 0.000 1.129 289 L HN 0.286 nan 8.230 nan 0.000 0.463 290 N N 3.946 122.534 118.700 -0.186 0.000 2.841 290 N HA 0.260 5.001 4.740 0.000 0.000 0.257 290 N C -1.234 174.220 175.510 -0.093 0.000 1.396 290 N CA -0.625 52.243 53.050 -0.302 0.000 0.823 290 N CB 0.544 38.399 38.487 -1.054 0.000 1.162 290 N HN 0.660 nan 8.380 nan 0.000 0.503 291 K N 0.364 120.807 120.400 0.071 0.000 2.508 291 K HA 0.530 4.850 4.320 0.000 0.000 0.260 291 K C -0.912 175.900 176.600 0.353 0.000 0.949 291 K CA -0.944 55.425 56.287 0.137 0.000 0.834 291 K CB 1.028 33.568 32.500 0.068 0.000 1.365 291 K HN -0.068 nan 8.250 nan 0.000 0.437 292 N N 0.444 119.297 118.700 0.255 0.000 2.381 292 N HA 0.209 4.949 4.740 0.000 0.000 0.254 292 N C -0.758 174.961 175.510 0.349 0.000 1.264 292 N CA -0.427 52.778 53.050 0.258 0.000 0.942 292 N CB 1.123 39.653 38.487 0.071 0.000 1.190 292 N HN 0.340 nan 8.380 nan 0.000 0.495 293 V N 1.748 121.851 119.914 0.315 0.000 2.427 293 V HA 0.425 4.545 4.120 0.000 0.000 0.286 293 V C 0.179 176.364 176.094 0.152 0.000 1.034 293 V CA -0.530 61.974 62.300 0.341 0.000 0.893 293 V CB 0.937 33.076 31.823 0.527 0.000 0.982 293 V HN 0.412 nan 8.190 nan 0.000 0.452 294 I N 6.547 127.197 120.570 0.133 0.000 2.418 294 I HA 0.522 4.692 4.170 0.000 0.000 0.287 294 I C -0.597 175.556 176.117 0.058 0.000 1.008 294 I CA -0.262 61.080 61.300 0.069 0.000 1.104 294 I CB 1.569 39.609 38.000 0.067 0.000 1.264 294 I HN 0.369 nan 8.210 nan 0.000 0.438 295 L N 5.436 126.693 121.223 0.056 0.000 2.257 295 L HA 0.587 4.927 4.340 0.000 0.000 0.257 295 L C -0.487 176.407 176.870 0.039 0.000 1.033 295 L CA -1.059 53.802 54.840 0.035 0.000 0.835 295 L CB 1.783 43.886 42.059 0.074 0.000 1.398 295 L HN 0.476 nan 8.230 nan 0.000 0.429 296 N N 0.092 118.806 118.700 0.024 0.000 2.443 296 N HA 0.334 5.075 4.740 0.000 0.000 0.295 296 N C -0.639 174.900 175.510 0.049 0.000 1.076 296 N CA -0.365 52.707 53.050 0.036 0.000 0.919 296 N CB 1.856 40.356 38.487 0.022 0.000 1.176 296 N HN 0.628 nan 8.380 nan 0.000 0.487 297 T N -0.961 113.623 114.554 0.050 0.000 2.899 297 T HA 0.309 4.659 4.350 0.000 0.000 0.295 297 T C 0.896 175.626 174.700 0.050 0.000 1.033 297 T CA -0.715 61.415 62.100 0.049 0.000 1.084 297 T CB 0.599 69.487 68.868 0.034 0.000 0.979 297 T HN 0.211 nan 8.240 nan 0.000 0.532 298 I N 2.232 122.836 120.570 0.057 0.000 2.683 298 I HA 0.075 4.245 4.170 0.000 0.000 0.286 298 I C 0.862 177.003 176.117 0.040 0.000 1.175 298 I CA 0.324 61.660 61.300 0.059 0.000 1.429 298 I CB 0.113 38.153 38.000 0.066 0.000 1.371 298 I HN 0.723 nan 8.210 nan 0.000 0.569 299 K N 6.082 126.505 120.400 0.037 0.000 2.354 299 K HA 0.533 4.853 4.320 0.000 0.000 0.257 299 K C 0.057 176.672 176.600 0.026 0.000 1.062 299 K CA -0.399 55.905 56.287 0.028 0.000 0.971 299 K CB 1.449 33.964 32.500 0.026 0.000 1.305 299 K HN 0.711 nan 8.250 nan 0.000 0.449 300 A N 0.000 122.833 122.820 0.022 0.000 2.254 300 A HA 0.000 4.320 4.320 0.000 0.000 0.244 300 A CA 0.000 52.048 52.037 0.019 0.000 0.836 300 A CB 0.000 19.009 19.000 0.015 0.000 0.831 300 A HN 0.000 nan 8.150 nan 0.000 0.486