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 1y1p_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKIDNAVLPE GSLVLVTGAN GFVASHVVEQ LLEHGYKVRG TARSASKLAN DATA SEQUENCE LQKRWDAKYP GRFETAVVED MLKQGAYDEV IKGAAGVAHI ASVVSFSNKY DATA SEQUENCE DEVVTPAIGG TLNALRAAAA TPSVKRFVLT SSTVSALIPK PNVEGIYLDE DATA SEQUENCE KSWNLESIDK AKTLPESDPQ KSLWVYAASK TEAELAAWKF MDENKPHFTL DATA SEQUENCE NAVLPNYTIG TIFDPETQSG STSGWMMSLF NGEVSPALAL MPPQYYVSAV DATA SEQUENCE DIGLLHLGCL VLPQIERRRV YGTAGTFDWN TVLATFRKLY PSKTFPADFP DATA SEQUENCE DQGQDLSKFD TAPSLEILKS LGRPGWRSIE ESIKDLVGSE TA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.633 177.584 0.081 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.034 19.000 0.057 0.000 0.831 3 K N 1.547 121.971 120.400 0.039 0.000 2.419 3 K HA 0.289 4.643 4.320 0.057 0.000 0.282 3 K C -0.492 176.143 176.600 0.058 0.000 1.056 3 K CA -0.005 56.302 56.287 0.033 0.000 1.035 3 K CB -0.269 32.232 32.500 0.002 0.000 0.921 3 K HN 0.479 nan 8.250 nan 0.000 0.472 4 I N 4.263 124.884 120.570 0.085 0.000 2.587 4 I HA -0.097 4.107 4.170 0.057 0.000 0.284 4 I C 0.529 176.676 176.117 0.050 0.000 1.134 4 I CA -0.063 61.281 61.300 0.073 0.000 1.410 4 I CB 0.264 38.316 38.000 0.086 0.000 1.392 4 I HN 0.674 nan 8.210 nan 0.000 0.545 5 D N 5.788 126.209 120.400 0.035 0.000 2.425 5 D HA 0.022 4.696 4.640 0.057 0.000 0.247 5 D C 0.435 176.749 176.300 0.024 0.000 1.147 5 D CA 0.301 54.316 54.000 0.025 0.000 0.879 5 D CB 0.283 41.094 40.800 0.019 0.000 1.179 5 D HN 0.567 nan 8.370 nan 0.000 0.456 6 N N 1.319 120.033 118.700 0.024 0.000 2.714 6 N HA -0.229 4.545 4.740 0.057 0.000 0.250 6 N C -0.754 174.774 175.510 0.030 0.000 1.117 6 N CA 0.648 53.712 53.050 0.023 0.000 0.719 6 N CB -1.207 37.290 38.487 0.017 0.000 1.081 6 N HN 0.530 nan 8.380 nan 0.000 0.557 7 A N -0.302 122.544 122.820 0.044 0.000 2.540 7 A HA 0.209 4.564 4.320 0.057 0.000 0.239 7 A C 1.532 179.146 177.584 0.050 0.000 1.061 7 A CA 0.101 52.173 52.037 0.059 0.000 0.758 7 A CB 0.419 19.493 19.000 0.124 0.000 0.991 7 A HN 0.174 nan 8.150 nan 0.000 0.502 8 V N 3.054 122.986 119.914 0.031 0.000 2.809 8 V HA -0.062 4.092 4.120 0.057 0.000 0.256 8 V C 0.823 176.937 176.094 0.033 0.000 1.080 8 V CA 1.113 63.429 62.300 0.027 0.000 1.102 8 V CB -0.802 31.032 31.823 0.018 0.000 0.705 8 V HN 0.612 nan 8.190 nan 0.000 0.475 9 L N 1.213 122.459 121.223 0.039 0.000 2.296 9 L HA 0.419 4.793 4.340 0.057 0.000 0.286 9 L C -2.358 174.603 176.870 0.151 0.000 1.023 9 L CA -1.892 52.983 54.840 0.058 0.000 0.812 9 L CB 1.205 43.248 42.059 -0.027 0.000 1.223 9 L HN 0.039 nan 8.230 nan 0.000 0.421 10 P HA -0.036 nan 4.420 nan 0.000 0.267 10 P C -0.378 176.992 177.300 0.117 0.000 1.201 10 P CA -0.044 63.109 63.100 0.090 0.000 0.775 10 P CB 0.447 32.178 31.700 0.052 0.000 0.854 11 E N 1.063 121.277 120.200 0.024 0.000 2.481 11 E HA 0.097 4.481 4.350 0.057 0.000 0.263 11 E C 1.270 177.815 176.600 -0.091 0.000 0.992 11 E CA 0.958 57.299 56.400 -0.098 0.000 0.938 11 E CB -0.187 29.452 29.700 -0.102 0.000 0.933 11 E HN 0.785 nan 8.360 nan 0.000 0.453 12 G N 2.648 111.318 108.800 -0.216 0.000 2.212 12 G HA2 -0.356 3.638 3.960 0.057 0.000 0.267 12 G HA3 -0.356 3.638 3.960 0.057 0.000 0.267 12 G C 0.438 175.355 174.900 0.028 0.000 1.002 12 G CA 0.716 45.755 45.100 -0.102 0.000 0.729 12 G HN 0.484 nan 8.290 nan 0.000 0.517 13 S N -1.272 114.512 115.700 0.141 0.000 2.580 13 S HA 0.471 4.975 4.470 0.057 0.000 0.266 13 S C 0.419 175.090 174.600 0.118 0.000 1.354 13 S CA -0.092 58.188 58.200 0.134 0.000 1.008 13 S CB 0.679 63.976 63.200 0.162 0.000 0.898 13 S HN 1.119 nan 8.310 nan 0.000 0.555 14 L N 4.358 125.601 121.223 0.034 0.000 2.289 14 L HA 0.654 5.028 4.340 0.057 0.000 0.285 14 L C -1.131 175.707 176.870 -0.053 0.000 1.049 14 L CA -0.086 54.747 54.840 -0.012 0.000 0.804 14 L CB 1.254 43.291 42.059 -0.036 0.000 1.195 14 L HN 0.400 nan 8.230 nan 0.000 0.428 15 V N 5.977 125.842 119.914 -0.081 0.000 2.487 15 V HA 0.386 4.540 4.120 0.057 0.000 0.298 15 V C -0.456 175.554 176.094 -0.140 0.000 1.028 15 V CA -0.732 61.487 62.300 -0.135 0.000 0.860 15 V CB 1.625 33.342 31.823 -0.176 0.000 0.991 15 V HN 0.693 nan 8.190 nan 0.000 0.427 16 L N 6.741 127.868 121.223 -0.161 0.000 2.290 16 L HA 0.602 4.976 4.340 0.057 0.000 0.284 16 L C -0.420 176.352 176.870 -0.163 0.000 1.078 16 L CA 0.415 55.167 54.840 -0.147 0.000 0.815 16 L CB 1.315 43.285 42.059 -0.149 0.000 1.162 16 L HN 0.454 nan 8.230 nan 0.000 0.435 17 V N 4.503 124.355 119.914 -0.102 0.000 2.349 17 V HA 0.372 4.527 4.120 0.057 0.000 0.284 17 V C 0.251 176.336 176.094 -0.015 0.000 1.014 17 V CA -0.410 61.837 62.300 -0.087 0.000 0.826 17 V CB 1.423 33.204 31.823 -0.069 0.000 1.009 17 V HN 0.909 nan 8.190 nan 0.000 0.431 18 T N 0.896 115.443 114.554 -0.011 0.000 2.913 18 T HA 0.514 4.898 4.350 0.057 0.000 0.297 18 T C 1.149 175.872 174.700 0.038 0.000 1.029 18 T CA 0.402 62.552 62.100 0.083 0.000 1.104 18 T CB 1.372 70.365 68.868 0.208 0.000 0.964 18 T HN 1.825 nan 8.240 nan 0.000 0.532 19 G N 1.122 109.966 108.800 0.074 0.000 2.249 19 G HA2 -0.112 3.882 3.960 0.057 0.000 0.273 19 G HA3 -0.112 3.882 3.960 0.057 0.000 0.273 19 G C 0.976 175.913 174.900 0.063 0.000 1.036 19 G CA 0.121 45.251 45.100 0.051 0.000 0.824 19 G HN 1.565 nan 8.290 nan 0.000 0.504 20 A N 0.457 123.343 122.820 0.111 0.000 2.186 20 A HA -0.089 4.265 4.320 0.057 0.000 0.219 20 A C 2.207 179.915 177.584 0.208 0.000 1.159 20 A CA 1.896 54.032 52.037 0.164 0.000 0.680 20 A CB -0.296 18.868 19.000 0.272 0.000 0.787 20 A HN 1.034 nan 8.150 nan 0.000 0.467 21 N N 0.402 119.198 118.700 0.159 0.000 2.463 21 N HA 0.042 4.816 4.740 0.057 0.000 0.181 21 N C 0.907 176.476 175.510 0.098 0.000 1.078 21 N CA 0.799 53.926 53.050 0.128 0.000 0.902 21 N CB -0.583 37.964 38.487 0.100 0.000 0.970 21 N HN 0.253 nan 8.380 nan 0.000 0.451 22 G N 0.229 109.079 108.800 0.085 0.000 2.606 22 G HA2 0.206 4.200 3.960 0.057 0.000 0.252 22 G HA3 0.206 4.200 3.960 0.057 0.000 0.252 22 G C 0.267 175.229 174.900 0.103 0.000 1.206 22 G CA -0.587 44.559 45.100 0.077 0.000 0.861 22 G HN 0.085 nan 8.290 nan 0.000 0.561 23 F N 1.253 121.176 119.950 -0.045 0.000 2.026 23 F HA -0.172 4.389 4.527 0.057 0.000 0.296 23 F C 2.616 178.421 175.800 0.009 0.000 1.133 23 F CA 2.090 60.058 58.000 -0.053 0.000 1.188 23 F CB -0.585 38.337 39.000 -0.130 0.000 0.968 23 F HN 0.122 nan 8.300 nan 0.000 0.476 24 V N 0.874 120.632 119.914 -0.260 0.000 2.287 24 V HA -0.326 3.828 4.120 0.057 0.000 0.248 24 V C 2.793 178.742 176.094 -0.242 0.000 1.053 24 V CA 1.965 64.053 62.300 -0.354 0.000 1.027 24 V CB -1.738 29.986 31.823 -0.165 0.000 0.646 24 V HN 0.562 nan 8.190 nan 0.000 0.447 25 A N 0.837 123.569 122.820 -0.148 0.000 1.908 25 A HA -0.253 4.101 4.320 0.057 0.000 0.218 25 A C 2.541 180.102 177.584 -0.038 0.000 1.181 25 A CA 2.551 54.517 52.037 -0.119 0.000 0.627 25 A CB -0.887 18.085 19.000 -0.047 0.000 0.818 25 A HN 0.723 nan 8.150 nan 0.000 0.445 26 S N -1.167 114.562 115.700 0.048 0.000 2.419 26 S HA -0.208 4.296 4.470 0.057 0.000 0.233 26 S C 1.785 176.511 174.600 0.210 0.000 1.016 26 S CA 1.312 59.667 58.200 0.258 0.000 0.974 26 S CB -0.820 62.565 63.200 0.308 0.000 0.786 26 S HN 0.712 nan 8.310 nan 0.000 0.492 27 H N 0.409 119.460 119.070 -0.031 0.000 2.436 27 H HA 0.184 4.773 4.556 0.056 0.000 0.294 27 H C 2.246 177.557 175.328 -0.029 0.000 1.048 27 H CA 1.318 57.356 56.048 -0.015 0.000 1.353 27 H CB -0.009 29.573 29.762 -0.301 0.000 1.414 27 H HN 0.327 nan 8.280 nan 0.000 0.536 28 V N 0.571 120.454 119.914 -0.051 0.000 2.358 28 V HA -0.186 3.968 4.120 0.057 0.000 0.246 28 V C 2.689 178.709 176.094 -0.124 0.000 1.047 28 V CA 1.022 63.237 62.300 -0.142 0.000 1.035 28 V CB -0.479 31.134 31.823 -0.349 0.000 0.658 28 V HN 0.152 nan 8.190 nan 0.000 0.452 29 V N 0.042 119.863 119.914 -0.155 0.000 2.261 29 V HA -0.309 3.845 4.120 0.057 0.000 0.246 29 V C 2.489 178.348 176.094 -0.392 0.000 1.047 29 V CA 2.434 64.536 62.300 -0.331 0.000 1.015 29 V CB -0.594 30.856 31.823 -0.623 0.000 0.642 29 V HN 0.643 nan 8.190 nan 0.000 0.446 30 E N -0.113 119.967 120.200 -0.199 0.000 2.097 30 E HA -0.325 4.059 4.350 0.057 0.000 0.196 30 E C 2.198 178.728 176.600 -0.117 0.000 1.000 30 E CA 1.842 58.183 56.400 -0.099 0.000 0.804 30 E CB -0.218 29.643 29.700 0.268 0.000 0.740 30 E HN 0.539 nan 8.360 nan 0.000 0.454 31 Q N 0.126 119.930 119.800 0.007 0.000 2.119 31 Q HA -0.055 4.319 4.340 0.057 0.000 0.201 31 Q C 2.043 178.101 176.000 0.096 0.000 0.972 31 Q CA 1.335 57.193 55.803 0.090 0.000 0.847 31 Q CB -0.179 28.631 28.738 0.121 0.000 0.903 31 Q HN 0.432 nan 8.270 nan 0.000 0.433 32 L N -0.667 120.540 121.223 -0.028 0.000 2.056 32 L HA -0.149 4.225 4.340 0.057 0.000 0.207 32 L C 2.176 179.041 176.870 -0.008 0.000 1.078 32 L CA 0.820 55.672 54.840 0.020 0.000 0.749 32 L CB -0.365 41.643 42.059 -0.085 0.000 0.901 32 L HN 0.263 nan 8.230 nan 0.000 0.433 33 L N -0.898 120.148 121.223 -0.296 0.000 2.056 33 L HA -0.171 4.203 4.340 0.057 0.000 0.207 33 L C 2.612 179.132 176.870 -0.584 0.000 1.078 33 L CA 0.935 55.442 54.840 -0.554 0.000 0.749 33 L CB -0.575 40.834 42.059 -1.083 0.000 0.901 33 L HN 0.239 nan 8.230 nan 0.000 0.433 34 E N -0.394 119.490 120.200 -0.526 0.000 2.267 34 E HA -0.184 4.200 4.350 0.057 0.000 0.197 34 E C 1.401 177.841 176.600 -0.267 0.000 0.998 34 E CA 1.036 57.263 56.400 -0.288 0.000 0.830 34 E CB -0.103 29.513 29.700 -0.140 0.000 0.751 34 E HN 0.573 nan 8.360 nan 0.000 0.491 35 H N -0.906 118.117 119.070 -0.078 0.000 2.537 35 H HA 0.181 4.771 4.556 0.057 0.000 0.295 35 H C 1.123 176.305 175.328 -0.243 0.000 1.054 35 H CA 0.566 56.584 56.048 -0.051 0.000 1.156 35 H CB 0.596 30.437 29.762 0.131 0.000 1.468 35 H HN 0.264 nan 8.280 nan 0.000 0.551 36 G N 0.720 109.421 108.800 -0.164 0.000 2.184 36 G HA2 -0.314 3.680 3.960 0.057 0.000 0.264 36 G HA3 -0.314 3.680 3.960 0.057 0.000 0.264 36 G C -0.174 174.542 174.900 -0.307 0.000 0.975 36 G CA 0.045 45.000 45.100 -0.243 0.000 0.642 36 G HN 0.345 nan 8.290 nan 0.000 0.536 37 Y N 0.920 121.189 120.300 -0.052 0.000 2.304 37 Y HA 0.540 5.125 4.550 0.058 0.000 0.327 37 Y C 1.168 177.012 175.900 -0.093 0.000 1.209 37 Y CA -0.221 57.840 58.100 -0.066 0.000 1.299 37 Y CB 0.787 39.205 38.460 -0.070 0.000 1.249 37 Y HN 0.020 nan 8.280 nan 0.000 0.519 38 K N 1.833 122.279 120.400 0.077 0.000 2.143 38 K HA 0.610 4.964 4.320 0.057 0.000 0.272 38 K C -1.213 175.371 176.600 -0.027 0.000 1.001 38 K CA -0.640 55.647 56.287 0.000 0.000 0.915 38 K CB 1.402 33.893 32.500 -0.015 0.000 1.047 38 K HN 0.327 nan 8.250 nan 0.000 0.458 39 V N 2.658 122.529 119.914 -0.073 0.000 2.735 39 V HA 0.403 4.557 4.120 0.057 0.000 0.310 39 V C -0.552 175.363 176.094 -0.298 0.000 1.061 39 V CA -0.941 61.289 62.300 -0.116 0.000 0.913 39 V CB 1.827 33.629 31.823 -0.035 0.000 1.005 39 V HN 0.705 nan 8.190 nan 0.000 0.428 40 R N 2.553 122.893 120.500 -0.267 0.000 2.312 40 R HA 0.581 4.955 4.340 0.057 0.000 0.310 40 R C 0.012 176.175 176.300 -0.227 0.000 1.064 40 R CA -0.296 55.597 56.100 -0.344 0.000 0.983 40 R CB 0.936 31.117 30.300 -0.199 0.000 1.139 40 R HN 0.938 nan 8.270 nan 0.000 0.536 41 G N 2.030 110.664 108.800 -0.276 0.000 2.372 41 G HA2 0.260 4.254 3.960 0.057 0.000 0.283 41 G HA3 0.260 4.254 3.960 0.057 0.000 0.283 41 G C -0.072 174.894 174.900 0.110 0.000 1.177 41 G CA -0.313 44.861 45.100 0.123 0.000 0.842 41 G HN 0.575 nan 8.290 nan 0.000 0.503 42 T N -1.033 113.591 114.554 0.116 0.000 2.929 42 T HA 0.821 5.205 4.350 0.057 0.000 0.284 42 T C -0.043 174.732 174.700 0.125 0.000 1.014 42 T CA -0.096 62.069 62.100 0.109 0.000 1.051 42 T CB 2.009 70.953 68.868 0.126 0.000 1.028 42 T HN 1.579 nan 8.240 nan 0.000 0.485 43 A N 1.683 124.561 122.820 0.098 0.000 2.610 43 A HA 0.612 4.966 4.320 0.057 0.000 0.291 43 A C 0.799 178.416 177.584 0.056 0.000 1.086 43 A CA -1.004 51.085 52.037 0.087 0.000 0.677 43 A CB 0.999 20.062 19.000 0.105 0.000 1.278 43 A HN 0.814 nan 8.150 nan 0.000 0.414 44 R N 0.097 120.625 120.500 0.046 0.000 2.193 44 R HA -0.025 4.349 4.340 0.057 0.000 0.229 44 R C 0.559 176.873 176.300 0.024 0.000 1.110 44 R CA 1.684 57.800 56.100 0.027 0.000 0.988 44 R CB -0.187 30.129 30.300 0.027 0.000 0.871 44 R HN 0.882 nan 8.270 nan 0.000 0.458 45 S N -3.175 112.546 115.700 0.036 0.000 2.596 45 S HA 0.518 5.022 4.470 0.057 0.000 0.270 45 S C 0.247 174.875 174.600 0.047 0.000 1.155 45 S CA -0.506 57.714 58.200 0.033 0.000 0.827 45 S CB 1.737 64.954 63.200 0.027 0.000 1.130 45 S HN -0.018 nan 8.310 nan 0.000 0.467 46 A N 1.684 124.530 122.820 0.044 0.000 1.969 46 A HA 0.043 4.397 4.320 0.057 0.000 0.218 46 A C 2.315 179.935 177.584 0.060 0.000 1.169 46 A CA 2.024 54.095 52.037 0.058 0.000 0.635 46 A CB -1.505 17.523 19.000 0.046 0.000 0.810 46 A HN 1.614 nan 8.150 nan 0.000 0.445 47 S N 0.292 116.017 115.700 0.043 0.000 2.382 47 S HA -0.198 4.306 4.470 0.057 0.000 0.228 47 S C 1.766 176.389 174.600 0.037 0.000 1.027 47 S CA 1.499 59.720 58.200 0.035 0.000 0.991 47 S CB -0.459 62.755 63.200 0.025 0.000 0.823 47 S HN 0.594 nan 8.310 nan 0.000 0.469 48 K N 0.675 121.102 120.400 0.045 0.000 2.281 48 K HA 0.112 4.466 4.320 0.057 0.000 0.203 48 K C 1.452 178.086 176.600 0.057 0.000 1.046 48 K CA 1.042 57.357 56.287 0.047 0.000 0.938 48 K CB -0.293 32.239 32.500 0.053 0.000 0.737 48 K HN 0.424 nan 8.250 nan 0.000 0.458 49 L N -0.727 120.546 121.223 0.082 0.000 2.766 49 L HA 0.175 4.549 4.340 0.057 0.000 0.242 49 L C 1.927 178.839 176.870 0.070 0.000 1.136 49 L CA -0.218 54.689 54.840 0.112 0.000 0.933 49 L CB 0.179 42.382 42.059 0.241 0.000 1.241 49 L HN 0.067 nan 8.230 nan 0.000 0.522 50 A N 0.972 123.818 122.820 0.043 0.000 1.892 50 A HA -0.252 4.102 4.320 0.057 0.000 0.218 50 A C 1.965 179.528 177.584 -0.036 0.000 1.188 50 A CA 2.126 54.175 52.037 0.020 0.000 0.631 50 A CB -0.427 18.581 19.000 0.013 0.000 0.822 50 A HN 0.460 nan 8.150 nan 0.000 0.447 51 N N 0.121 118.778 118.700 -0.072 0.000 2.084 51 N HA -0.092 4.682 4.740 0.057 0.000 0.190 51 N C 1.750 177.103 175.510 -0.262 0.000 1.030 51 N CA 1.536 54.507 53.050 -0.131 0.000 0.849 51 N CB -0.567 37.854 38.487 -0.111 0.000 1.012 51 N HN 0.509 nan 8.380 nan 0.000 0.423 52 L N 0.923 121.930 121.223 -0.360 0.000 2.083 52 L HA -0.173 4.201 4.340 0.057 0.000 0.209 52 L C 2.605 179.011 176.870 -0.774 0.000 1.083 52 L CA 0.969 55.308 54.840 -0.835 0.000 0.752 52 L CB -0.404 41.066 42.059 -0.982 0.000 0.899 52 L HN 0.140 nan 8.230 nan 0.000 0.433 53 Q N 0.879 120.544 119.800 -0.225 0.000 2.096 53 Q HA -0.261 4.113 4.340 0.057 0.000 0.204 53 Q C 2.107 178.115 176.000 0.014 0.000 0.982 53 Q CA 1.834 57.697 55.803 0.100 0.000 0.850 53 Q CB -0.131 28.742 28.738 0.225 0.000 0.901 53 Q HN 0.268 nan 8.270 nan 0.000 0.422 54 K N -0.299 120.045 120.400 -0.093 0.000 2.026 54 K HA -0.184 4.170 4.320 0.057 0.000 0.208 54 K C 2.265 178.773 176.600 -0.153 0.000 1.048 54 K CA 1.354 57.587 56.287 -0.090 0.000 0.929 54 K CB -0.206 32.233 32.500 -0.101 0.000 0.713 54 K HN 0.193 nan 8.250 nan 0.000 0.439 55 R N -0.174 120.133 120.500 -0.320 0.000 2.080 55 R HA -0.163 4.211 4.340 0.057 0.000 0.236 55 R C 1.923 178.055 176.300 -0.279 0.000 1.137 55 R CA 1.831 57.685 56.100 -0.411 0.000 0.943 55 R CB -0.279 29.585 30.300 -0.727 0.000 0.846 55 R HN 0.347 nan 8.270 nan 0.000 0.431 56 W N 1.411 122.616 121.300 -0.158 0.000 2.425 56 W HA -0.078 4.616 4.660 0.057 0.000 0.277 56 W C 1.584 178.113 176.519 0.017 0.000 1.231 56 W CA 0.327 57.640 57.345 -0.054 0.000 1.248 56 W CB -0.648 28.743 29.460 -0.114 0.000 1.117 56 W HN 0.235 nan 8.180 nan 0.000 0.568 57 D N -0.131 120.388 120.400 0.199 0.000 2.144 57 D HA -0.077 4.597 4.640 0.057 0.000 0.200 57 D C 2.238 178.569 176.300 0.050 0.000 0.978 57 D CA 1.671 55.755 54.000 0.141 0.000 0.833 57 D CB -0.420 40.443 40.800 0.104 0.000 0.961 57 D HN 0.054 nan 8.370 nan 0.000 0.470 58 A N 0.405 123.215 122.820 -0.017 0.000 1.935 58 A HA -0.066 4.288 4.320 0.057 0.000 0.214 58 A C 2.090 179.593 177.584 -0.135 0.000 1.178 58 A CA 0.989 52.985 52.037 -0.068 0.000 0.640 58 A CB -0.077 18.869 19.000 -0.090 0.000 0.825 58 A HN 0.061 nan 8.150 nan 0.000 0.447 59 K N -2.021 118.244 120.400 -0.226 0.000 2.166 59 K HA 0.016 4.370 4.320 0.057 0.000 0.201 59 K C -0.607 175.592 176.600 -0.669 0.000 1.052 59 K CA 0.746 56.719 56.287 -0.523 0.000 0.969 59 K CB 0.090 32.138 32.500 -0.753 0.000 0.761 59 K HN 0.478 nan 8.250 nan 0.000 0.459 60 Y N 1.404 121.743 120.300 0.064 0.000 2.470 60 Y HA 0.296 4.881 4.550 0.057 0.000 0.352 60 Y C -2.512 173.428 175.900 0.067 0.000 0.967 60 Y CA -3.285 54.845 58.100 0.050 0.000 1.121 60 Y CB 0.484 38.967 38.460 0.040 0.000 1.149 60 Y HN 0.032 nan 8.280 nan 0.000 0.641 61 P HA 0.010 nan 4.420 nan 0.000 0.262 61 P C 1.046 178.408 177.300 0.105 0.000 1.182 61 P CA 1.639 64.800 63.100 0.102 0.000 0.761 61 P CB 1.085 32.815 31.700 0.050 0.000 0.795 62 G N 3.705 112.568 108.800 0.104 0.000 2.155 62 G HA2 -0.271 3.723 3.960 0.057 0.000 0.257 62 G HA3 -0.271 3.723 3.960 0.057 0.000 0.257 62 G C 1.041 175.985 174.900 0.073 0.000 0.983 62 G CA -0.073 45.072 45.100 0.075 0.000 0.676 62 G HN 0.527 nan 8.290 nan 0.000 0.528 63 R N -1.390 119.182 120.500 0.119 0.000 2.250 63 R HA 0.346 4.720 4.340 0.057 0.000 0.194 63 R C 0.608 176.964 176.300 0.092 0.000 0.927 63 R CA 0.099 56.249 56.100 0.084 0.000 1.052 63 R CB 0.082 30.431 30.300 0.081 0.000 1.055 63 R HN 0.500 nan 8.270 nan 0.000 0.537 64 F N 1.294 121.245 119.950 0.003 0.000 2.480 64 F HA 0.425 4.986 4.527 0.057 0.000 0.329 64 F C -0.501 175.317 175.800 0.030 0.000 1.091 64 F CA -1.019 56.964 58.000 -0.028 0.000 0.972 64 F CB 1.651 40.643 39.000 -0.013 0.000 1.150 64 F HN -0.211 nan 8.300 nan 0.000 0.467 65 E N 3.178 122.773 120.200 -1.007 0.000 2.256 65 E HA 0.316 4.700 4.350 0.057 0.000 0.268 65 E C -1.463 174.618 176.600 -0.865 0.000 0.877 65 E CA -0.685 55.334 56.400 -0.634 0.000 0.757 65 E CB 1.941 31.436 29.700 -0.343 0.000 1.183 65 E HN 0.654 nan 8.360 nan 0.000 0.418 66 T N 2.008 116.371 114.554 -0.319 0.000 2.856 66 T HA 0.622 5.006 4.350 0.057 0.000 0.292 66 T C -0.552 174.105 174.700 -0.071 0.000 0.980 66 T CA -0.258 61.793 62.100 -0.083 0.000 1.091 66 T CB 1.199 70.153 68.868 0.143 0.000 0.936 66 T HN 0.508 nan 8.240 nan 0.000 0.503 67 A N 2.703 125.502 122.820 -0.035 0.000 2.469 67 A HA 0.845 5.199 4.320 0.057 0.000 0.299 67 A C -1.014 176.580 177.584 0.016 0.000 1.098 67 A CA -0.673 51.352 52.037 -0.021 0.000 0.737 67 A CB 1.515 20.491 19.000 -0.039 0.000 1.312 67 A HN 0.636 nan 8.150 nan 0.000 0.414 68 V N 0.560 120.476 119.914 0.004 0.000 2.555 68 V HA 0.653 4.807 4.120 0.057 0.000 0.302 68 V C -0.835 175.245 176.094 -0.024 0.000 1.038 68 V CA -0.431 61.871 62.300 0.004 0.000 0.887 68 V CB 1.748 33.572 31.823 0.003 0.000 0.991 68 V HN 0.721 nan 8.190 nan 0.000 0.434 69 V N 3.915 123.810 119.914 -0.031 0.000 2.555 69 V HA 0.285 4.439 4.120 0.057 0.000 0.283 69 V C 0.244 176.301 176.094 -0.062 0.000 1.020 69 V CA -0.429 61.816 62.300 -0.091 0.000 0.883 69 V CB 1.278 33.006 31.823 -0.158 0.000 1.030 69 V HN 0.937 nan 8.190 nan 0.000 0.448 70 E N 1.430 121.596 120.200 -0.057 0.000 2.046 70 E HA -0.054 4.330 4.350 0.057 0.000 0.190 70 E C 0.693 177.273 176.600 -0.034 0.000 0.982 70 E CA 1.019 57.400 56.400 -0.032 0.000 0.800 70 E CB 0.192 29.877 29.700 -0.025 0.000 0.756 70 E HN 0.679 nan 8.360 nan 0.000 0.449 71 D N -0.281 120.083 120.400 -0.059 0.000 2.453 71 D HA 0.098 4.772 4.640 0.057 0.000 0.238 71 D C 0.502 176.750 176.300 -0.087 0.000 1.088 71 D CA -0.305 53.666 54.000 -0.048 0.000 0.854 71 D CB 0.733 41.511 40.800 -0.036 0.000 1.076 71 D HN 0.078 nan 8.370 nan 0.000 0.533 72 M N 2.043 121.615 119.600 -0.046 0.000 2.619 72 M HA 0.101 4.615 4.480 0.057 0.000 0.251 72 M C 0.303 176.618 176.300 0.026 0.000 1.106 72 M CA 0.936 56.217 55.300 -0.033 0.000 1.086 72 M CB 0.125 32.804 32.600 0.132 0.000 1.465 72 M HN 0.233 nan 8.290 nan 0.000 0.506 73 L N 1.199 122.430 121.223 0.013 0.000 2.477 73 L HA 0.173 4.547 4.340 0.057 0.000 0.220 73 L C 0.666 177.540 176.870 0.007 0.000 1.106 73 L CA -0.080 54.776 54.840 0.026 0.000 0.851 73 L CB -0.276 41.800 42.059 0.028 0.000 0.994 73 L HN 0.359 nan 8.230 nan 0.000 0.462 74 K N 0.949 121.336 120.400 -0.021 0.000 2.218 74 K HA 0.166 4.520 4.320 0.057 0.000 0.276 74 K C 0.019 176.606 176.600 -0.023 0.000 1.022 74 K CA -0.496 55.777 56.287 -0.023 0.000 0.946 74 K CB 0.930 33.408 32.500 -0.036 0.000 1.000 74 K HN -0.084 nan 8.250 nan 0.000 0.468 75 Q N 1.486 121.284 119.800 -0.004 0.000 2.300 75 Q HA 0.112 4.486 4.340 0.057 0.000 0.280 75 Q C 0.563 176.562 176.000 -0.002 0.000 1.033 75 Q CA 1.292 57.100 55.803 0.009 0.000 0.903 75 Q CB 0.151 28.898 28.738 0.016 0.000 1.195 75 Q HN 1.000 nan 8.270 nan 0.000 0.386 76 G N 2.570 111.377 108.800 0.013 0.000 2.176 76 G HA2 -0.379 3.615 3.960 0.057 0.000 0.253 76 G HA3 -0.379 3.615 3.960 0.057 0.000 0.253 76 G C 0.793 175.669 174.900 -0.040 0.000 0.979 76 G CA 0.451 45.555 45.100 0.005 0.000 0.641 76 G HN 1.026 nan 8.290 nan 0.000 0.530 77 A N -0.573 122.181 122.820 -0.111 0.000 1.997 77 A HA 0.084 4.438 4.320 0.057 0.000 0.221 77 A C 1.792 179.129 177.584 -0.413 0.000 1.172 77 A CA 2.230 54.085 52.037 -0.304 0.000 0.645 77 A CB -0.424 18.290 19.000 -0.477 0.000 0.813 77 A HN 0.973 nan 8.150 nan 0.000 0.454 78 Y N -0.736 119.552 120.300 -0.020 0.000 2.467 78 Y HA 0.092 4.659 4.550 0.029 0.000 0.250 78 Y C 1.503 177.388 175.900 -0.026 0.000 1.155 78 Y CA -0.296 57.788 58.100 -0.027 0.000 1.249 78 Y CB 0.214 38.650 38.460 -0.041 0.000 1.146 78 Y HN 0.215 nan 8.280 nan 0.000 0.524 79 D N 0.991 121.441 120.400 0.083 0.000 2.149 79 D HA -0.186 4.488 4.640 0.057 0.000 0.194 79 D C 1.675 177.994 176.300 0.033 0.000 1.001 79 D CA 1.553 55.584 54.000 0.051 0.000 0.849 79 D CB 0.215 41.030 40.800 0.026 0.000 0.939 79 D HN 0.399 nan 8.370 nan 0.000 0.449 80 E N 0.262 120.473 120.200 0.018 0.000 2.042 80 E HA -0.071 4.313 4.350 0.057 0.000 0.189 80 E C 2.560 179.166 176.600 0.009 0.000 0.974 80 E CA 0.524 56.928 56.400 0.006 0.000 0.806 80 E CB -0.566 29.129 29.700 -0.008 0.000 0.769 80 E HN 0.319 nan 8.360 nan 0.000 0.451 81 V N -0.082 119.847 119.914 0.024 0.000 2.720 81 V HA -0.083 4.071 4.120 0.057 0.000 0.256 81 V C 2.163 178.268 176.094 0.019 0.000 1.082 81 V CA 1.285 63.600 62.300 0.024 0.000 1.101 81 V CB -0.636 31.223 31.823 0.060 0.000 0.693 81 V HN 0.110 nan 8.190 nan 0.000 0.479 82 I N -0.325 120.267 120.570 0.037 0.000 3.684 82 I HA 0.124 4.328 4.170 0.057 0.000 0.304 82 I C 1.048 177.154 176.117 -0.017 0.000 1.278 82 I CA -0.058 61.241 61.300 -0.002 0.000 1.272 82 I CB -0.097 37.906 38.000 0.005 0.000 1.029 82 I HN 0.246 nan 8.210 nan 0.000 0.458 83 K N 1.111 121.504 120.400 -0.010 0.000 2.412 83 K HA 0.198 4.552 4.320 0.057 0.000 0.284 83 K C 0.999 177.584 176.600 -0.025 0.000 1.046 83 K CA 0.785 57.063 56.287 -0.015 0.000 0.999 83 K CB 0.283 32.777 32.500 -0.011 0.000 0.941 83 K HN 0.378 nan 8.250 nan 0.000 0.474 84 G N 1.595 110.381 108.800 -0.024 0.000 2.179 84 G HA2 -0.310 3.684 3.960 0.057 0.000 0.260 84 G HA3 -0.310 3.684 3.960 0.057 0.000 0.260 84 G C 0.161 175.041 174.900 -0.033 0.000 0.977 84 G CA 0.084 45.169 45.100 -0.026 0.000 0.641 84 G HN 0.804 nan 8.290 nan 0.000 0.533 85 A N -0.085 122.708 122.820 -0.044 0.000 2.366 85 A HA 0.845 5.199 4.320 0.057 0.000 0.272 85 A C 1.290 178.839 177.584 -0.058 0.000 1.135 85 A CA 0.912 52.912 52.037 -0.063 0.000 0.804 85 A CB 1.046 19.992 19.000 -0.089 0.000 1.064 85 A HN 1.678 nan 8.150 nan 0.000 0.499 86 A N 2.291 125.076 122.820 -0.058 0.000 2.169 86 A HA 0.552 4.906 4.320 0.057 0.000 0.210 86 A C 1.037 178.576 177.584 -0.074 0.000 1.168 86 A CA 0.941 52.952 52.037 -0.044 0.000 0.813 86 A CB -0.024 18.964 19.000 -0.019 0.000 0.861 86 A HN 1.613 nan 8.150 nan 0.000 0.481 87 G N -1.515 107.211 108.800 -0.123 0.000 2.690 87 G HA2 0.528 4.522 3.960 0.057 0.000 0.293 87 G HA3 0.528 4.522 3.960 0.057 0.000 0.293 87 G C -1.709 173.041 174.900 -0.250 0.000 1.399 87 G CA -0.361 44.634 45.100 -0.175 0.000 0.890 87 G HN 0.338 nan 8.290 nan 0.000 0.485 88 V N -0.029 119.663 119.914 -0.370 0.000 2.686 88 V HA 0.761 4.915 4.120 0.057 0.000 0.306 88 V C -0.132 175.556 176.094 -0.675 0.000 1.065 88 V CA -0.713 61.260 62.300 -0.546 0.000 0.894 88 V CB 1.779 33.142 31.823 -0.766 0.000 1.004 88 V HN 1.350 nan 8.190 nan 0.000 0.424 89 A N 2.458 124.988 122.820 -0.485 0.000 2.293 89 A HA 0.635 4.990 4.320 0.057 0.000 0.312 89 A C -0.816 176.586 177.584 -0.303 0.000 1.309 89 A CA -0.408 51.418 52.037 -0.352 0.000 0.839 89 A CB 0.089 18.973 19.000 -0.193 0.000 1.155 89 A HN 0.978 nan 8.150 nan 0.000 0.501 90 H N 3.201 121.992 119.070 -0.465 0.000 2.911 90 H HA 0.501 5.099 4.556 0.070 0.000 0.273 90 H C 0.194 175.469 175.328 -0.088 0.000 1.157 90 H CA -0.570 55.320 56.048 -0.264 0.000 1.402 90 H CB 0.159 29.826 29.762 -0.158 0.000 1.463 90 H HN 0.535 nan 8.280 nan 0.000 0.475 91 I N 3.123 123.500 120.570 -0.322 0.000 4.154 91 I HA 0.279 4.483 4.170 0.057 0.000 0.334 91 I C 0.651 176.604 176.117 -0.274 0.000 1.371 91 I CA -0.282 60.866 61.300 -0.254 0.000 1.110 91 I CB 0.363 38.266 38.000 -0.162 0.000 1.085 91 I HN 0.518 nan 8.210 nan 0.000 0.398 92 A N 1.354 123.938 122.820 -0.394 0.000 2.396 92 A HA 0.594 4.948 4.320 0.057 0.000 0.279 92 A C 0.160 177.616 177.584 -0.212 0.000 1.165 92 A CA 0.284 52.207 52.037 -0.190 0.000 0.824 92 A CB 0.314 19.315 19.000 0.001 0.000 1.100 92 A HN 0.225 nan 8.150 nan 0.000 0.516 93 S N 1.884 117.530 115.700 -0.089 0.000 2.537 93 S HA 0.451 4.955 4.470 0.057 0.000 0.271 93 S C -0.713 173.884 174.600 -0.004 0.000 1.148 93 S CA -0.559 57.616 58.200 -0.042 0.000 0.868 93 S CB 1.121 64.286 63.200 -0.058 0.000 1.115 93 S HN 0.898 nan 8.310 nan 0.000 0.461 94 V N 3.557 123.475 119.914 0.007 0.000 2.599 94 V HA 0.219 4.373 4.120 0.057 0.000 0.300 94 V C 0.332 176.419 176.094 -0.012 0.000 1.034 94 V CA 0.313 62.616 62.300 0.005 0.000 1.115 94 V CB 1.017 32.845 31.823 0.008 0.000 0.934 94 V HN 0.722 nan 8.190 nan 0.000 0.485 95 V N 3.208 123.083 119.914 -0.066 0.000 2.947 95 V HA 0.126 4.280 4.120 0.057 0.000 0.381 95 V C 1.208 177.160 176.094 -0.236 0.000 1.376 95 V CA 0.498 62.653 62.300 -0.242 0.000 1.292 95 V CB 0.659 32.414 31.823 -0.115 0.000 1.295 95 V HN 0.911 nan 8.190 nan 0.000 0.617 96 S N 0.670 116.304 115.700 -0.110 0.000 2.496 96 S HA 0.086 4.590 4.470 0.057 0.000 0.224 96 S C 0.843 175.534 174.600 0.152 0.000 0.996 96 S CA 0.224 58.451 58.200 0.045 0.000 0.927 96 S CB -0.349 62.886 63.200 0.057 0.000 0.774 96 S HN 0.586 nan 8.310 nan 0.000 0.524 97 F N 1.768 121.757 119.950 0.064 0.000 2.983 97 F HA -0.133 4.430 4.527 0.060 0.000 0.288 97 F C 0.500 176.332 175.800 0.053 0.000 0.980 97 F CA 0.617 58.637 58.000 0.033 0.000 0.965 97 F CB -2.201 36.777 39.000 -0.037 0.000 0.967 97 F HN 0.133 nan 8.300 nan 0.000 0.800 98 S N 0.420 116.228 115.700 0.180 0.000 2.672 98 S HA 0.588 5.092 4.470 0.057 0.000 0.276 98 S C 0.764 175.456 174.600 0.152 0.000 1.207 98 S CA -0.119 58.167 58.200 0.144 0.000 1.002 98 S CB 0.814 64.076 63.200 0.103 0.000 0.998 98 S HN 0.416 nan 8.310 nan 0.000 0.542 99 N N 1.477 120.257 118.700 0.135 0.000 2.451 99 N HA 0.228 5.002 4.740 0.057 0.000 0.264 99 N C -1.153 174.442 175.510 0.141 0.000 1.167 99 N CA -0.461 52.677 53.050 0.146 0.000 0.898 99 N CB 0.257 38.824 38.487 0.133 0.000 1.176 99 N HN 0.155 nan 8.380 nan 0.000 0.507 100 K N 0.839 121.317 120.400 0.130 0.000 2.449 100 K HA 0.113 4.467 4.320 0.057 0.000 0.257 100 K C -0.278 176.414 176.600 0.154 0.000 0.989 100 K CA -0.803 55.566 56.287 0.136 0.000 0.916 100 K CB 0.824 33.386 32.500 0.104 0.000 1.136 100 K HN 0.079 nan 8.250 nan 0.000 0.439 101 Y N 3.370 123.719 120.300 0.082 0.000 2.026 101 Y HA -0.358 4.225 4.550 0.056 0.000 0.253 101 Y C 1.288 177.228 175.900 0.066 0.000 1.098 101 Y CA 2.322 60.470 58.100 0.080 0.000 1.074 101 Y CB -0.025 38.478 38.460 0.072 0.000 0.971 101 Y HN 0.630 nan 8.280 nan 0.000 0.482 102 D N -0.218 120.468 120.400 0.478 0.000 2.158 102 D HA -0.177 4.497 4.640 0.057 0.000 0.197 102 D C 1.712 178.089 176.300 0.128 0.000 0.995 102 D CA 1.713 55.890 54.000 0.295 0.000 0.846 102 D CB -0.175 40.761 40.800 0.226 0.000 0.941 102 D HN 0.428 nan 8.370 nan 0.000 0.456 103 E N -0.335 119.931 120.200 0.110 0.000 2.511 103 E HA -0.002 4.382 4.350 0.057 0.000 0.196 103 E C 1.401 178.027 176.600 0.045 0.000 1.066 103 E CA 0.167 56.609 56.400 0.071 0.000 0.871 103 E CB 0.393 30.137 29.700 0.073 0.000 0.863 103 E HN 0.261 nan 8.360 nan 0.000 0.520 104 V N -0.881 119.042 119.914 0.016 0.000 3.159 104 V HA -0.020 4.134 4.120 0.057 0.000 0.234 104 V C 2.001 178.051 176.094 -0.074 0.000 1.313 104 V CA 0.278 62.567 62.300 -0.019 0.000 1.271 104 V CB 0.386 32.199 31.823 -0.016 0.000 1.053 104 V HN -0.006 nan 8.190 nan 0.000 0.476 105 V N 0.437 120.251 119.914 -0.167 0.000 2.323 105 V HA -0.211 3.943 4.120 0.057 0.000 0.244 105 V C 2.608 178.668 176.094 -0.058 0.000 1.041 105 V CA 2.813 64.991 62.300 -0.204 0.000 1.025 105 V CB -0.823 30.703 31.823 -0.495 0.000 0.656 105 V HN 0.581 nan 8.190 nan 0.000 0.451 106 T N 0.552 115.109 114.554 0.005 0.000 2.684 106 T HA -0.129 4.255 4.350 0.057 0.000 0.267 106 T C -0.027 174.688 174.700 0.026 0.000 1.036 106 T CA 2.136 64.259 62.100 0.039 0.000 1.148 106 T CB -1.221 67.685 68.868 0.063 0.000 0.863 106 T HN 0.432 nan 8.240 nan 0.000 0.436 107 P HA 0.057 nan 4.420 nan 0.000 0.217 107 P C 1.492 178.809 177.300 0.028 0.000 1.150 107 P CA 1.093 64.210 63.100 0.028 0.000 0.832 107 P CB -0.187 31.529 31.700 0.027 0.000 0.787 108 A N -0.538 122.287 122.820 0.008 0.000 1.877 108 A HA -0.187 4.167 4.320 0.057 0.000 0.216 108 A C 2.191 179.787 177.584 0.022 0.000 1.186 108 A CA 1.528 53.569 52.037 0.007 0.000 0.620 108 A CB -1.598 17.381 19.000 -0.035 0.000 0.822 108 A HN 0.101 nan 8.150 nan 0.000 0.443 109 I N -0.469 120.107 120.570 0.010 0.000 2.202 109 I HA -0.172 4.032 4.170 0.057 0.000 0.242 109 I C 2.762 178.884 176.117 0.009 0.000 1.091 109 I CA 1.106 62.412 61.300 0.010 0.000 1.368 109 I CB -0.781 37.227 38.000 0.014 0.000 1.058 109 I HN 0.395 nan 8.210 nan 0.000 0.410 110 G N 0.632 109.444 108.800 0.020 0.000 2.446 110 G HA2 -0.224 3.770 3.960 0.057 0.000 0.217 110 G HA3 -0.224 3.770 3.960 0.057 0.000 0.217 110 G C 1.717 176.633 174.900 0.026 0.000 1.168 110 G CA 0.932 46.044 45.100 0.019 0.000 0.771 110 G HN 0.507 nan 8.290 nan 0.000 0.551 111 G N -0.089 108.750 108.800 0.065 0.000 2.422 111 G HA2 -0.109 3.885 3.960 0.057 0.000 0.218 111 G HA3 -0.109 3.885 3.960 0.057 0.000 0.218 111 G C 1.838 176.802 174.900 0.106 0.000 1.146 111 G CA 1.719 46.896 45.100 0.129 0.000 0.769 111 G HN 0.396 nan 8.290 nan 0.000 0.547 112 T N 1.358 115.961 114.554 0.082 0.000 2.737 112 T HA -0.010 4.374 4.350 0.057 0.000 0.265 112 T C 2.426 176.996 174.700 -0.217 0.000 1.038 112 T CA 0.849 62.951 62.100 0.003 0.000 1.144 112 T CB -0.209 68.671 68.868 0.021 0.000 0.866 112 T HN 0.144 nan 8.240 nan 0.000 0.434 113 L N 1.140 122.247 121.223 -0.193 0.000 2.093 113 L HA -0.078 4.296 4.340 0.057 0.000 0.208 113 L C 2.614 179.299 176.870 -0.308 0.000 1.085 113 L CA 0.977 55.627 54.840 -0.317 0.000 0.755 113 L CB -0.600 41.352 42.059 -0.177 0.000 0.904 113 L HN 0.237 nan 8.230 nan 0.000 0.435 114 N N 0.437 119.045 118.700 -0.152 0.000 2.120 114 N HA -0.169 4.605 4.740 0.057 0.000 0.188 114 N C 1.770 177.215 175.510 -0.109 0.000 1.024 114 N CA 1.582 54.598 53.050 -0.057 0.000 0.852 114 N CB -0.018 38.513 38.487 0.073 0.000 1.003 114 N HN 0.294 nan 8.380 nan 0.000 0.424 115 A N 0.259 122.896 122.820 -0.305 0.000 1.898 115 A HA 0.002 4.356 4.320 0.057 0.000 0.216 115 A C 2.331 179.702 177.584 -0.354 0.000 1.181 115 A CA 0.835 52.541 52.037 -0.553 0.000 0.620 115 A CB -0.716 17.701 19.000 -0.972 0.000 0.819 115 A HN 0.339 nan 8.150 nan 0.000 0.442 116 L N -0.852 120.052 121.223 -0.533 0.000 2.083 116 L HA -0.197 4.177 4.340 0.057 0.000 0.209 116 L C 2.876 179.479 176.870 -0.446 0.000 1.083 116 L CA 1.349 55.736 54.840 -0.756 0.000 0.752 116 L CB -0.427 40.952 42.059 -1.132 0.000 0.899 116 L HN 0.367 nan 8.230 nan 0.000 0.433 117 R N -0.210 120.054 120.500 -0.393 0.000 2.081 117 R HA -0.134 4.240 4.340 0.057 0.000 0.235 117 R C 2.440 178.761 176.300 0.034 0.000 1.131 117 R CA 1.307 57.365 56.100 -0.070 0.000 0.960 117 R CB -0.564 29.719 30.300 -0.027 0.000 0.856 117 R HN 0.346 nan 8.270 nan 0.000 0.436 118 A N 1.562 124.370 122.820 -0.020 0.000 1.883 118 A HA -0.160 4.194 4.320 0.057 0.000 0.217 118 A C 2.427 180.017 177.584 0.010 0.000 1.186 118 A CA 1.844 53.892 52.037 0.019 0.000 0.624 118 A CB -0.720 18.292 19.000 0.020 0.000 0.822 118 A HN 0.408 nan 8.150 nan 0.000 0.444 119 A N -0.225 122.563 122.820 -0.054 0.000 1.902 119 A HA 0.141 4.495 4.320 0.057 0.000 0.217 119 A C 2.513 180.188 177.584 0.151 0.000 1.181 119 A CA 2.176 54.156 52.037 -0.095 0.000 0.623 119 A CB -1.048 17.702 19.000 -0.416 0.000 0.818 119 A HN 1.125 nan 8.150 nan 0.000 0.443 120 A N -0.291 122.752 122.820 0.372 0.000 1.908 120 A HA 0.165 4.519 4.320 0.057 0.000 0.218 120 A C 2.266 180.032 177.584 0.302 0.000 1.181 120 A CA 1.962 54.310 52.037 0.517 0.000 0.627 120 A CB -0.784 18.534 19.000 0.530 0.000 0.818 120 A HN 1.158 nan 8.150 nan 0.000 0.445 121 A N -1.231 121.706 122.820 0.194 0.000 2.278 121 A HA 0.347 4.701 4.320 0.057 0.000 0.212 121 A C 0.682 178.313 177.584 0.078 0.000 1.213 121 A CA 0.770 52.882 52.037 0.126 0.000 0.840 121 A CB -0.317 18.744 19.000 0.100 0.000 0.866 121 A HN 0.241 nan 8.150 nan 0.000 0.489 122 T N 1.338 115.939 114.554 0.079 0.000 2.963 122 T HA 0.350 4.734 4.350 0.057 0.000 0.343 122 T C -2.135 172.578 174.700 0.021 0.000 1.146 122 T CA -0.980 61.139 62.100 0.033 0.000 1.016 122 T CB 1.481 70.358 68.868 0.014 0.000 1.046 122 T HN 0.020 nan 8.240 nan 0.000 0.496 123 P HA -0.194 nan 4.420 nan 0.000 0.217 123 P C 1.825 179.104 177.300 -0.034 0.000 1.148 123 P CA 1.048 64.097 63.100 -0.085 0.000 0.834 123 P CB 0.101 31.733 31.700 -0.114 0.000 0.783 124 S N -1.640 114.049 115.700 -0.018 0.000 2.419 124 S HA -0.065 4.439 4.470 0.057 0.000 0.233 124 S C 0.978 175.578 174.600 0.000 0.000 1.016 124 S CA 0.499 58.693 58.200 -0.010 0.000 0.974 124 S CB -1.428 61.763 63.200 -0.016 0.000 0.786 124 S HN -0.080 nan 8.310 nan 0.000 0.492 125 V N 2.965 122.883 119.914 0.006 0.000 2.446 125 V HA 0.159 4.313 4.120 0.057 0.000 0.276 125 V C 1.033 177.179 176.094 0.086 0.000 1.030 125 V CA 0.182 62.482 62.300 -0.000 0.000 1.033 125 V CB 0.649 32.436 31.823 -0.060 0.000 0.993 125 V HN 0.436 nan 8.190 nan 0.000 0.477 126 K N 3.653 124.096 120.400 0.071 0.000 2.313 126 K HA 0.271 4.625 4.320 0.057 0.000 0.197 126 K C 0.601 177.303 176.600 0.170 0.000 1.061 126 K CA 0.078 56.443 56.287 0.130 0.000 0.980 126 K CB 0.479 33.023 32.500 0.074 0.000 0.888 126 K HN 0.388 nan 8.250 nan 0.000 0.502 127 R N 0.265 120.816 120.500 0.085 0.000 2.686 127 R HA 0.356 4.730 4.340 0.057 0.000 0.286 127 R C -1.610 174.704 176.300 0.024 0.000 0.969 127 R CA -0.670 55.486 56.100 0.094 0.000 0.898 127 R CB 1.515 31.825 30.300 0.016 0.000 1.183 127 R HN -0.075 nan 8.270 nan 0.000 0.456 128 F N 1.799 121.700 119.950 -0.081 0.000 2.539 128 F HA 0.430 4.989 4.527 0.052 0.000 0.318 128 F C -1.196 174.546 175.800 -0.097 0.000 1.135 128 F CA -0.899 56.976 58.000 -0.208 0.000 0.915 128 F CB 1.593 40.318 39.000 -0.460 0.000 1.176 128 F HN 0.135 nan 8.300 nan 0.000 0.440 129 V N 8.150 128.009 119.914 -0.091 0.000 2.487 129 V HA 0.630 4.784 4.120 0.057 0.000 0.298 129 V C -1.746 174.374 176.094 0.043 0.000 1.028 129 V CA -0.691 61.626 62.300 0.027 0.000 0.860 129 V CB 1.564 33.366 31.823 -0.035 0.000 0.991 129 V HN 0.735 nan 8.190 nan 0.000 0.427 130 L N 6.235 127.551 121.223 0.155 0.000 2.295 130 L HA 0.651 5.025 4.340 0.057 0.000 0.285 130 L C 0.307 177.231 176.870 0.089 0.000 1.035 130 L CA 0.562 55.508 54.840 0.176 0.000 0.806 130 L CB 1.892 44.039 42.059 0.148 0.000 1.214 130 L HN 0.735 nan 8.230 nan 0.000 0.426 131 T N 4.089 118.706 114.554 0.106 0.000 2.723 131 T HA 0.326 4.710 4.350 0.057 0.000 0.297 131 T C 0.311 175.050 174.700 0.065 0.000 0.925 131 T CA -0.008 62.170 62.100 0.130 0.000 1.030 131 T CB 0.765 69.724 68.868 0.152 0.000 0.905 131 T HN 0.759 nan 8.240 nan 0.000 0.502 132 S N 2.676 118.410 115.700 0.057 0.000 2.869 132 S HA 0.835 5.340 4.470 0.057 0.000 0.237 132 S C -0.025 174.612 174.600 0.063 0.000 1.077 132 S CA -0.485 57.748 58.200 0.056 0.000 1.140 132 S CB 1.100 64.343 63.200 0.072 0.000 1.187 132 S HN 0.681 nan 8.310 nan 0.000 0.571 133 S N -1.116 114.625 115.700 0.067 0.000 2.567 133 S HA 0.342 4.846 4.470 0.057 0.000 0.270 133 S C 0.520 175.189 174.600 0.114 0.000 1.152 133 S CA 0.263 58.521 58.200 0.097 0.000 0.835 133 S CB 0.677 63.955 63.200 0.131 0.000 1.115 133 S HN 0.888 nan 8.310 nan 0.000 0.459 134 T N 0.506 115.138 114.554 0.131 0.000 2.977 134 T HA -0.071 4.313 4.350 0.057 0.000 0.271 134 T C 1.921 176.733 174.700 0.187 0.000 1.105 134 T CA 1.635 63.842 62.100 0.179 0.000 1.116 134 T CB -1.116 67.799 68.868 0.078 0.000 0.878 134 T HN 1.204 nan 8.240 nan 0.000 0.509 135 V N 0.911 120.922 119.914 0.162 0.000 3.078 135 V HA -0.028 4.126 4.120 0.057 0.000 0.265 135 V C 2.496 178.663 176.094 0.121 0.000 1.122 135 V CA 1.298 63.681 62.300 0.138 0.000 1.141 135 V CB -1.389 30.522 31.823 0.147 0.000 0.735 135 V HN 0.649 nan 8.190 nan 0.000 0.498 136 S N 0.226 115.998 115.700 0.119 0.000 2.561 136 S HA 0.319 4.823 4.470 0.057 0.000 0.225 136 S C 1.691 176.362 174.600 0.120 0.000 0.977 136 S CA 0.774 59.070 58.200 0.160 0.000 0.926 136 S CB 0.192 63.491 63.200 0.164 0.000 0.769 136 S HN 0.954 nan 8.310 nan 0.000 0.533 137 A N 1.241 124.117 122.820 0.093 0.000 1.970 137 A HA 0.723 5.077 4.320 0.057 0.000 0.204 137 A C 0.638 178.270 177.584 0.080 0.000 1.325 137 A CA 0.508 52.570 52.037 0.042 0.000 0.767 137 A CB 0.007 19.066 19.000 0.098 0.000 0.949 137 A HN 1.004 nan 8.150 nan 0.000 0.481 138 L N -3.301 117.987 121.223 0.109 0.000 2.869 138 L HA 0.593 4.968 4.340 0.057 0.000 0.265 138 L C -2.038 174.891 176.870 0.099 0.000 1.011 138 L CA -1.134 53.770 54.840 0.106 0.000 0.913 138 L CB 1.141 43.222 42.059 0.036 0.000 1.490 138 L HN -0.063 nan 8.230 nan 0.000 0.410 139 I N 2.005 122.619 120.570 0.073 0.000 2.336 139 I HA 0.467 4.671 4.170 0.057 0.000 0.292 139 I C -2.037 174.099 176.117 0.033 0.000 0.991 139 I CA -2.095 59.183 61.300 -0.037 0.000 1.227 139 I CB 1.114 38.918 38.000 -0.327 0.000 1.366 139 I HN 0.551 nan 8.210 nan 0.000 0.466 140 P HA 0.099 nan 4.420 nan 0.000 0.266 140 P C -0.638 176.683 177.300 0.035 0.000 1.195 140 P CA -0.036 63.092 63.100 0.047 0.000 0.768 140 P CB 0.504 32.231 31.700 0.045 0.000 0.838 141 K N 4.088 124.509 120.400 0.034 0.000 2.640 141 K HA 0.347 4.701 4.320 0.057 0.000 0.245 141 K C -2.654 173.954 176.600 0.013 0.000 0.962 141 K CA -2.090 54.219 56.287 0.037 0.000 0.896 141 K CB 1.397 33.934 32.500 0.061 0.000 1.147 141 K HN 0.273 nan 8.250 nan 0.000 0.445 142 P HA 0.110 nan 4.420 nan 0.000 0.274 142 P C -0.841 176.453 177.300 -0.009 0.000 1.237 142 P CA 0.038 63.125 63.100 -0.021 0.000 0.793 142 P CB 0.506 32.182 31.700 -0.040 0.000 0.977 143 N N -2.098 116.592 118.700 -0.017 0.000 2.753 143 N HA -0.114 4.660 4.740 0.057 0.000 0.251 143 N C -0.583 174.926 175.510 -0.002 0.000 1.097 143 N CA 0.678 53.722 53.050 -0.010 0.000 0.786 143 N CB -1.972 36.510 38.487 -0.008 0.000 1.137 143 N HN 0.224 nan 8.380 nan 0.000 0.566 144 V N 0.979 120.893 119.914 0.001 0.000 2.384 144 V HA 0.220 4.374 4.120 0.057 0.000 0.287 144 V C 0.715 176.810 176.094 0.001 0.000 1.020 144 V CA -0.646 61.657 62.300 0.005 0.000 0.850 144 V CB 2.029 33.860 31.823 0.013 0.000 0.987 144 V HN 0.056 nan 8.190 nan 0.000 0.436 145 E N 2.627 122.827 120.200 0.001 0.000 2.345 145 E HA 0.523 4.907 4.350 0.057 0.000 0.259 145 E C 1.115 177.715 176.600 0.000 0.000 1.117 145 E CA 0.282 56.682 56.400 -0.001 0.000 0.913 145 E CB 0.986 30.684 29.700 -0.002 0.000 1.057 145 E HN 1.001 nan 8.360 nan 0.000 0.432 146 G N 1.299 110.099 108.800 -0.000 0.000 2.143 146 G HA2 -0.273 3.721 3.960 0.057 0.000 0.249 146 G HA3 -0.273 3.721 3.960 0.057 0.000 0.249 146 G C 0.098 175.005 174.900 0.012 0.000 0.981 146 G CA -0.154 44.949 45.100 0.005 0.000 0.665 146 G HN 0.419 nan 8.290 nan 0.000 0.528 147 I N 0.688 121.256 120.570 -0.004 0.000 2.301 147 I HA 0.419 4.623 4.170 0.057 0.000 0.292 147 I C -0.132 175.967 176.117 -0.030 0.000 1.046 147 I CA -0.874 60.404 61.300 -0.037 0.000 1.282 147 I CB 0.751 38.704 38.000 -0.078 0.000 1.409 147 I HN 0.129 nan 8.210 nan 0.000 0.484 148 Y N 8.090 128.278 120.300 -0.186 0.000 2.329 148 Y HA 0.455 5.040 4.550 0.058 0.000 0.328 148 Y C -1.409 174.330 175.900 -0.267 0.000 0.992 148 Y CA -1.293 56.674 58.100 -0.221 0.000 1.151 148 Y CB 1.043 39.430 38.460 -0.122 0.000 1.150 148 Y HN 0.266 nan 8.280 nan 0.000 0.450 149 L N 7.238 127.927 121.223 -0.890 0.000 2.265 149 L HA 0.343 4.717 4.340 0.057 0.000 0.289 149 L C -0.246 176.145 176.870 -0.798 0.000 1.033 149 L CA -0.398 53.943 54.840 -0.830 0.000 0.814 149 L CB 0.477 41.895 42.059 -1.069 0.000 1.203 149 L HN 0.778 nan 8.230 nan 0.000 0.423 150 D N 1.087 121.180 120.400 -0.511 0.000 2.666 150 D HA 0.207 4.881 4.640 0.057 0.000 0.252 150 D C 0.419 176.701 176.300 -0.030 0.000 1.143 150 D CA -0.606 53.250 54.000 -0.241 0.000 1.096 150 D CB 0.687 41.325 40.800 -0.271 0.000 1.260 150 D HN 0.371 nan 8.370 nan 0.000 0.633 151 E N -1.037 119.119 120.200 -0.074 0.000 2.516 151 E HA -0.024 4.360 4.350 0.057 0.000 0.199 151 E C 0.702 177.171 176.600 -0.217 0.000 1.069 151 E CA 0.525 56.808 56.400 -0.194 0.000 0.876 151 E CB 0.023 29.609 29.700 -0.191 0.000 0.843 151 E HN 0.300 nan 8.360 nan 0.000 0.530 152 K N 0.201 120.519 120.400 -0.137 0.000 2.358 152 K HA 0.172 4.526 4.320 0.057 0.000 0.200 152 K C -0.020 176.544 176.600 -0.060 0.000 1.030 152 K CA -0.091 56.181 56.287 -0.024 0.000 1.097 152 K CB 1.031 33.550 32.500 0.033 0.000 0.862 152 K HN -0.141 nan 8.250 nan 0.000 0.534 153 S N 1.135 116.686 115.700 -0.248 0.000 2.474 153 S HA 0.243 4.747 4.470 0.057 0.000 0.276 153 S C -0.987 173.352 174.600 -0.435 0.000 1.227 153 S CA -0.389 57.682 58.200 -0.213 0.000 1.050 153 S CB 0.223 63.307 63.200 -0.193 0.000 0.939 153 S HN 0.161 nan 8.310 nan 0.000 0.490 154 W N 1.892 123.225 121.300 0.055 0.000 2.819 154 W HA 0.379 5.073 4.660 0.057 0.000 0.337 154 W C 0.280 176.853 176.519 0.090 0.000 1.077 154 W CA -0.825 56.568 57.345 0.079 0.000 1.226 154 W CB 0.864 30.364 29.460 0.067 0.000 1.419 154 W HN 0.405 nan 8.180 nan 0.000 0.502 155 N N 3.056 121.976 118.700 0.367 0.000 3.050 155 N HA 0.083 4.857 4.740 0.057 0.000 0.289 155 N C 0.721 176.403 175.510 0.288 0.000 1.209 155 N CA 0.239 53.464 53.050 0.290 0.000 1.154 155 N CB 0.024 38.675 38.487 0.273 0.000 1.444 155 N HN 0.526 nan 8.380 nan 0.000 0.529 156 L N 0.061 121.430 121.223 0.243 0.000 2.141 156 L HA -0.099 4.275 4.340 0.057 0.000 0.209 156 L C 2.150 179.113 176.870 0.154 0.000 1.094 156 L CA 0.868 55.815 54.840 0.180 0.000 0.763 156 L CB -0.241 41.899 42.059 0.135 0.000 0.908 156 L HN 0.485 nan 8.230 nan 0.000 0.437 157 E N 0.732 121.029 120.200 0.162 0.000 2.097 157 E HA -0.280 4.104 4.350 0.057 0.000 0.196 157 E C 2.288 178.940 176.600 0.086 0.000 1.000 157 E CA 1.865 58.319 56.400 0.090 0.000 0.804 157 E CB 0.066 29.842 29.700 0.127 0.000 0.740 157 E HN 0.555 nan 8.360 nan 0.000 0.454 158 S N 0.404 116.309 115.700 0.341 0.000 2.368 158 S HA -0.160 4.344 4.470 0.057 0.000 0.225 158 S C 2.069 176.855 174.600 0.310 0.000 1.030 158 S CA 1.196 59.696 58.200 0.501 0.000 0.999 158 S CB -0.624 62.900 63.200 0.541 0.000 0.844 158 S HN 0.353 nan 8.310 nan 0.000 0.459 159 I N 2.273 122.988 120.570 0.243 0.000 2.264 159 I HA -0.176 4.028 4.170 0.057 0.000 0.248 159 I C 2.611 178.838 176.117 0.184 0.000 1.111 159 I CA 1.932 63.379 61.300 0.244 0.000 1.382 159 I CB -0.564 37.546 38.000 0.183 0.000 1.060 159 I HN 0.387 nan 8.210 nan 0.000 0.418 160 D N 1.072 121.523 120.400 0.085 0.000 2.085 160 D HA -0.158 4.516 4.640 0.057 0.000 0.199 160 D C 2.179 178.459 176.300 -0.033 0.000 0.981 160 D CA 1.462 55.466 54.000 0.006 0.000 0.834 160 D CB 0.066 40.847 40.800 -0.032 0.000 0.992 160 D HN 0.065 nan 8.370 nan 0.000 0.457 161 K N 0.029 120.354 120.400 -0.126 0.000 2.097 161 K HA -0.060 4.294 4.320 0.057 0.000 0.206 161 K C 2.179 178.762 176.600 -0.027 0.000 1.049 161 K CA 0.976 57.117 56.287 -0.242 0.000 0.933 161 K CB -0.200 31.831 32.500 -0.781 0.000 0.717 161 K HN 0.169 nan 8.250 nan 0.000 0.442 162 A N 1.795 124.718 122.820 0.172 0.000 2.024 162 A HA -0.225 4.129 4.320 0.057 0.000 0.220 162 A C 1.788 179.564 177.584 0.321 0.000 1.164 162 A CA 1.637 53.885 52.037 0.352 0.000 0.643 162 A CB -0.208 19.080 19.000 0.480 0.000 0.806 162 A HN 0.250 nan 8.150 nan 0.000 0.451 163 K N -1.227 119.261 120.400 0.146 0.000 2.168 163 K HA -0.022 4.332 4.320 0.057 0.000 0.201 163 K C 2.220 178.811 176.600 -0.015 0.000 1.049 163 K CA 1.345 57.617 56.287 -0.025 0.000 0.974 163 K CB -0.222 32.157 32.500 -0.201 0.000 0.792 163 K HN 0.625 nan 8.250 nan 0.000 0.463 164 T N 0.194 114.734 114.554 -0.023 0.000 2.904 164 T HA 0.043 4.427 4.350 0.057 0.000 0.267 164 T C 1.057 175.748 174.700 -0.015 0.000 1.059 164 T CA 0.180 62.261 62.100 -0.032 0.000 1.137 164 T CB -0.408 68.427 68.868 -0.055 0.000 0.879 164 T HN -0.060 nan 8.240 nan 0.000 0.467 165 L N 2.509 123.729 121.223 -0.006 0.000 2.514 165 L HA 0.230 4.604 4.340 0.057 0.000 0.280 165 L C -2.111 174.786 176.870 0.044 0.000 1.223 165 L CA -1.855 52.995 54.840 0.017 0.000 0.864 165 L CB -0.064 42.021 42.059 0.045 0.000 1.118 165 L HN 0.078 nan 8.230 nan 0.000 0.494 166 P HA -0.042 nan 4.420 nan 0.000 0.267 166 P C 0.366 177.705 177.300 0.065 0.000 1.200 166 P CA -0.064 63.063 63.100 0.044 0.000 0.772 166 P CB 0.541 32.262 31.700 0.036 0.000 0.855 167 E N 0.964 121.202 120.200 0.062 0.000 2.209 167 E HA -0.157 4.227 4.350 0.057 0.000 0.196 167 E C 0.617 177.261 176.600 0.074 0.000 0.993 167 E CA 1.208 57.654 56.400 0.075 0.000 0.819 167 E CB -0.038 29.701 29.700 0.065 0.000 0.745 167 E HN 0.305 nan 8.360 nan 0.000 0.477 168 S N 0.700 116.436 115.700 0.059 0.000 2.577 168 S HA 0.004 4.508 4.470 0.057 0.000 0.219 168 S C 0.007 174.641 174.600 0.056 0.000 0.962 168 S CA -0.311 57.921 58.200 0.053 0.000 0.921 168 S CB 0.116 63.339 63.200 0.039 0.000 0.789 168 S HN 0.303 nan 8.310 nan 0.000 0.497 169 D N 2.938 123.380 120.400 0.070 0.000 2.443 169 D HA 0.014 4.688 4.640 0.057 0.000 0.239 169 D C -1.361 174.992 176.300 0.089 0.000 1.136 169 D CA -1.224 52.823 54.000 0.078 0.000 0.879 169 D CB 1.287 42.144 40.800 0.094 0.000 1.195 169 D HN 0.070 nan 8.370 nan 0.000 0.443 170 P HA -0.130 nan 4.420 nan 0.000 0.221 170 P C 0.581 177.935 177.300 0.089 0.000 1.145 170 P CA 1.045 64.183 63.100 0.063 0.000 0.795 170 P CB 0.449 32.175 31.700 0.044 0.000 0.775 171 Q N -0.807 119.090 119.800 0.161 0.000 2.219 171 Q HA 0.096 4.470 4.340 0.057 0.000 0.209 171 Q C 1.800 178.012 176.000 0.353 0.000 0.854 171 Q CA 0.027 55.974 55.803 0.240 0.000 0.960 171 Q CB 0.461 29.428 28.738 0.382 0.000 1.116 171 Q HN 0.146 nan 8.270 nan 0.000 0.500 172 K N 1.798 122.357 120.400 0.265 0.000 2.009 172 K HA -0.162 4.192 4.320 0.057 0.000 0.210 172 K C 2.058 178.825 176.600 0.279 0.000 1.049 172 K CA 2.286 58.737 56.287 0.273 0.000 0.929 172 K CB -0.295 32.315 32.500 0.183 0.000 0.714 172 K HN 0.173 nan 8.250 nan 0.000 0.440 173 S N 0.412 116.240 115.700 0.214 0.000 2.382 173 S HA -0.174 4.330 4.470 0.057 0.000 0.228 173 S C 1.971 176.743 174.600 0.286 0.000 1.027 173 S CA 1.242 59.581 58.200 0.233 0.000 0.991 173 S CB -0.728 62.592 63.200 0.200 0.000 0.823 173 S HN 0.322 nan 8.310 nan 0.000 0.469 174 L N 0.490 121.830 121.223 0.194 0.000 2.017 174 L HA 0.122 4.496 4.340 0.057 0.000 0.208 174 L C 2.215 179.150 176.870 0.107 0.000 1.073 174 L CA 1.622 56.529 54.840 0.111 0.000 0.745 174 L CB -1.086 40.892 42.059 -0.135 0.000 0.894 174 L HN 0.432 nan 8.230 nan 0.000 0.432 175 W N -1.389 120.040 121.300 0.214 0.000 2.402 175 W HA -0.068 4.625 4.660 0.055 0.000 0.286 175 W C 2.469 179.090 176.519 0.170 0.000 1.221 175 W CA 1.060 58.517 57.345 0.186 0.000 1.257 175 W CB -0.481 29.070 29.460 0.152 0.000 1.120 175 W HN -0.092 nan 8.180 nan 0.000 0.551 176 V N -0.218 119.918 119.914 0.369 0.000 2.358 176 V HA -0.341 3.813 4.120 0.057 0.000 0.246 176 V C 1.839 178.014 176.094 0.135 0.000 1.047 176 V CA 2.008 64.435 62.300 0.212 0.000 1.035 176 V CB -1.115 30.821 31.823 0.187 0.000 0.658 176 V HN 0.305 nan 8.190 nan 0.000 0.452 177 Y N 1.462 121.816 120.300 0.089 0.000 2.145 177 Y HA -0.183 4.401 4.550 0.057 0.000 0.286 177 Y C 2.374 178.303 175.900 0.049 0.000 1.145 177 Y CA 1.717 59.835 58.100 0.030 0.000 1.148 177 Y CB -0.473 38.019 38.460 0.054 0.000 0.981 177 Y HN 0.138 nan 8.280 nan 0.000 0.507 178 A N 1.003 123.847 122.820 0.040 0.000 1.883 178 A HA -0.168 4.186 4.320 0.057 0.000 0.217 178 A C 2.426 180.006 177.584 -0.007 0.000 1.186 178 A CA 2.087 54.102 52.037 -0.035 0.000 0.624 178 A CB -1.602 17.457 19.000 0.100 0.000 0.822 178 A HN 0.676 nan 8.150 nan 0.000 0.444 179 A N 0.311 123.181 122.820 0.083 0.000 1.902 179 A HA -0.121 4.233 4.320 0.057 0.000 0.217 179 A C 2.538 180.085 177.584 -0.061 0.000 1.181 179 A CA 2.503 54.579 52.037 0.065 0.000 0.623 179 A CB -1.045 18.005 19.000 0.084 0.000 0.818 179 A HN 1.066 nan 8.150 nan 0.000 0.443 180 S N -0.273 115.332 115.700 -0.159 0.000 2.368 180 S HA -0.175 4.329 4.470 0.057 0.000 0.225 180 S C 1.867 176.385 174.600 -0.136 0.000 1.030 180 S CA 1.428 59.524 58.200 -0.173 0.000 0.999 180 S CB -0.255 62.837 63.200 -0.180 0.000 0.844 180 S HN 0.452 nan 8.310 nan 0.000 0.459 181 K N 1.188 121.460 120.400 -0.214 0.000 2.062 181 K HA 0.065 4.419 4.320 0.057 0.000 0.205 181 K C 2.406 179.027 176.600 0.034 0.000 1.051 181 K CA 1.555 57.756 56.287 -0.144 0.000 0.941 181 K CB -1.432 30.902 32.500 -0.275 0.000 0.719 181 K HN 0.503 nan 8.250 nan 0.000 0.440 182 T N 2.052 116.656 114.554 0.083 0.000 2.674 182 T HA -0.101 4.283 4.350 0.057 0.000 0.265 182 T C 1.688 176.503 174.700 0.192 0.000 1.039 182 T CA 1.184 63.433 62.100 0.249 0.000 1.150 182 T CB -0.038 68.986 68.868 0.260 0.000 0.864 182 T HN 0.221 nan 8.240 nan 0.000 0.427 183 E N 1.132 121.385 120.200 0.089 0.000 2.110 183 E HA -0.040 4.344 4.350 0.057 0.000 0.193 183 E C 2.561 179.183 176.600 0.037 0.000 0.988 183 E CA 1.057 57.485 56.400 0.046 0.000 0.804 183 E CB -0.369 29.351 29.700 0.032 0.000 0.745 183 E HN 0.499 nan 8.360 nan 0.000 0.458 184 A N 1.365 124.207 122.820 0.036 0.000 1.902 184 A HA -0.209 4.145 4.320 0.057 0.000 0.217 184 A C 2.109 179.722 177.584 0.048 0.000 1.181 184 A CA 1.589 53.643 52.037 0.028 0.000 0.623 184 A CB -0.416 18.594 19.000 0.017 0.000 0.818 184 A HN 0.226 nan 8.150 nan 0.000 0.443 185 E N -0.310 119.968 120.200 0.131 0.000 2.107 185 E HA -0.105 4.279 4.350 0.057 0.000 0.191 185 E C 1.970 178.713 176.600 0.240 0.000 0.982 185 E CA 0.717 57.242 56.400 0.209 0.000 0.809 185 E CB -0.154 29.815 29.700 0.448 0.000 0.756 185 E HN 0.628 nan 8.360 nan 0.000 0.459 186 L N 0.394 121.695 121.223 0.130 0.000 2.046 186 L HA -0.194 4.180 4.340 0.057 0.000 0.208 186 L C 2.641 179.519 176.870 0.014 0.000 1.077 186 L CA 1.176 55.962 54.840 -0.090 0.000 0.747 186 L CB -0.450 41.437 42.059 -0.287 0.000 0.896 186 L HN 0.191 nan 8.230 nan 0.000 0.432 187 A N -0.149 122.676 122.820 0.009 0.000 1.933 187 A HA -0.183 4.171 4.320 0.057 0.000 0.218 187 A C 2.511 180.105 177.584 0.016 0.000 1.175 187 A CA 1.730 53.777 52.037 0.016 0.000 0.628 187 A CB -0.648 18.355 19.000 0.005 0.000 0.814 187 A HN 0.427 nan 8.150 nan 0.000 0.444 188 A N -1.138 121.641 122.820 -0.068 0.000 1.877 188 A HA -0.149 4.205 4.320 0.057 0.000 0.216 188 A C 2.015 179.515 177.584 -0.139 0.000 1.186 188 A CA 1.344 53.258 52.037 -0.206 0.000 0.620 188 A CB -0.952 17.806 19.000 -0.403 0.000 0.822 188 A HN 0.756 nan 8.150 nan 0.000 0.443 189 W N -0.043 121.297 121.300 0.068 0.000 2.388 189 W HA -0.066 4.633 4.660 0.065 0.000 0.294 189 W C 2.347 178.880 176.519 0.024 0.000 1.212 189 W CA 1.282 58.661 57.345 0.057 0.000 1.271 189 W CB 0.039 29.541 29.460 0.071 0.000 1.126 189 W HN 0.309 nan 8.180 nan 0.000 0.535 190 K N 0.283 120.808 120.400 0.208 0.000 2.057 190 K HA -0.240 4.114 4.320 0.057 0.000 0.207 190 K C 1.990 178.644 176.600 0.090 0.000 1.049 190 K CA 1.628 57.979 56.287 0.105 0.000 0.931 190 K CB -0.631 31.903 32.500 0.056 0.000 0.714 190 K HN 0.140 nan 8.250 nan 0.000 0.440 191 F N 1.303 121.232 119.950 -0.035 0.000 2.134 191 F HA -0.232 4.313 4.527 0.031 0.000 0.299 191 F C 1.980 177.728 175.800 -0.086 0.000 1.097 191 F CA 1.393 59.352 58.000 -0.068 0.000 1.264 191 F CB -0.057 38.884 39.000 -0.098 0.000 1.001 191 F HN 0.017 nan 8.300 nan 0.000 0.479 192 M N 0.121 119.772 119.600 0.086 0.000 2.117 192 M HA -0.201 4.313 4.480 0.057 0.000 0.262 192 M C 1.943 178.176 176.300 -0.112 0.000 1.065 192 M CA 1.920 57.191 55.300 -0.048 0.000 1.114 192 M CB -1.526 31.125 32.600 0.086 0.000 1.361 192 M HN 0.251 nan 8.290 nan 0.000 0.408 193 D N 0.083 120.467 120.400 -0.026 0.000 2.149 193 D HA -0.122 4.552 4.640 0.057 0.000 0.201 193 D C 1.714 177.948 176.300 -0.110 0.000 0.972 193 D CA 1.157 55.129 54.000 -0.046 0.000 0.835 193 D CB 0.237 41.040 40.800 0.005 0.000 0.966 193 D HN 0.457 nan 8.370 nan 0.000 0.476 194 E N -0.990 119.121 120.200 -0.149 0.000 2.340 194 E HA 0.079 4.463 4.350 0.057 0.000 0.194 194 E C 1.066 177.513 176.600 -0.256 0.000 0.996 194 E CA 0.184 56.483 56.400 -0.168 0.000 0.869 194 E CB 0.256 29.881 29.700 -0.125 0.000 0.835 194 E HN 0.244 nan 8.360 nan 0.000 0.493 195 N N 0.820 119.263 118.700 -0.428 0.000 2.197 195 N HA 0.045 4.819 4.740 0.057 0.000 0.201 195 N C -0.642 174.610 175.510 -0.430 0.000 1.148 195 N CA 0.138 52.885 53.050 -0.505 0.000 0.883 195 N CB 0.599 38.541 38.487 -0.909 0.000 1.012 195 N HN -0.031 nan 8.380 nan 0.000 0.507 196 K N 1.804 121.977 120.400 -0.378 0.000 4.444 196 K HA -0.156 4.198 4.320 0.057 0.000 0.281 196 K C -2.272 174.112 176.600 -0.361 0.000 0.817 196 K CA 0.141 56.239 56.287 -0.315 0.000 0.793 196 K CB -0.948 31.415 32.500 -0.229 0.000 1.784 196 K HN 0.348 nan 8.250 nan 0.000 0.424 197 P HA 0.044 nan 4.420 nan 0.000 0.277 197 P C 0.266 177.335 177.300 -0.385 0.000 1.271 197 P CA -0.177 62.692 63.100 -0.385 0.000 0.795 197 P CB 0.510 31.950 31.700 -0.433 0.000 1.101 198 H N -0.999 117.982 119.070 -0.147 0.000 2.423 198 H HA 0.024 4.610 4.556 0.050 0.000 0.297 198 H C 0.922 176.239 175.328 -0.018 0.000 1.075 198 H CA 1.004 57.024 56.048 -0.048 0.000 1.342 198 H CB -0.825 28.967 29.762 0.051 0.000 1.395 198 H HN 0.398 nan 8.280 nan 0.000 0.530 199 F N -0.165 119.880 119.950 0.158 0.000 2.378 199 F HA 0.453 5.004 4.527 0.041 0.000 0.319 199 F C 0.274 176.127 175.800 0.087 0.000 1.155 199 F CA -1.103 56.965 58.000 0.114 0.000 1.157 199 F CB 0.507 39.580 39.000 0.123 0.000 1.252 199 F HN -0.301 nan 8.300 nan 0.000 0.550 200 T N 3.375 118.146 114.554 0.362 0.000 2.829 200 T HA 0.508 4.892 4.350 0.057 0.000 0.282 200 T C -0.918 174.010 174.700 0.380 0.000 0.990 200 T CA -0.399 61.849 62.100 0.246 0.000 1.028 200 T CB 1.256 70.226 68.868 0.169 0.000 0.951 200 T HN 0.656 nan 8.240 nan 0.000 0.460 201 L N 4.185 125.582 121.223 0.290 0.000 2.325 201 L HA 0.683 5.057 4.340 0.057 0.000 0.278 201 L C -0.598 176.412 176.870 0.233 0.000 1.023 201 L CA -0.267 54.717 54.840 0.240 0.000 0.811 201 L CB 1.266 43.333 42.059 0.013 0.000 1.249 201 L HN 0.484 nan 8.230 nan 0.000 0.431 202 N N 2.776 121.579 118.700 0.172 0.000 2.329 202 N HA 0.821 5.595 4.740 0.057 0.000 0.282 202 N C -1.717 173.859 175.510 0.110 0.000 1.198 202 N CA -0.459 52.717 53.050 0.210 0.000 0.790 202 N CB 2.258 40.815 38.487 0.118 0.000 1.579 202 N HN 0.761 nan 8.380 nan 0.000 0.475 203 A N 0.669 123.582 122.820 0.156 0.000 2.393 203 A HA 0.680 5.034 4.320 0.057 0.000 0.306 203 A C -0.972 176.588 177.584 -0.040 0.000 1.050 203 A CA -0.533 51.540 52.037 0.061 0.000 0.724 203 A CB 1.166 20.259 19.000 0.155 0.000 1.248 203 A HN 0.297 nan 8.150 nan 0.000 0.424 204 V N 2.485 122.314 119.914 -0.142 0.000 2.435 204 V HA 0.429 4.583 4.120 0.057 0.000 0.290 204 V C -0.935 175.099 176.094 -0.101 0.000 1.030 204 V CA -0.315 61.855 62.300 -0.218 0.000 0.881 204 V CB 1.267 32.749 31.823 -0.568 0.000 0.983 204 V HN 0.675 nan 8.190 nan 0.000 0.445 205 L N 8.093 129.265 121.223 -0.086 0.000 2.387 205 L HA 0.484 4.858 4.340 0.057 0.000 0.259 205 L C -2.462 174.413 176.870 0.008 0.000 1.050 205 L CA -1.430 53.399 54.840 -0.018 0.000 0.922 205 L CB 1.055 43.092 42.059 -0.038 0.000 1.280 205 L HN 0.437 nan 8.230 nan 0.000 0.449 206 P HA 0.229 nan 4.420 nan 0.000 0.274 206 P C -0.221 177.081 177.300 0.003 0.000 1.231 206 P CA -0.232 62.868 63.100 0.001 0.000 0.790 206 P CB 1.348 33.072 31.700 0.040 0.000 0.951 207 N N 0.650 119.327 118.700 -0.038 0.000 1.785 207 N HA 0.110 4.884 4.740 0.057 0.000 0.207 207 N C -0.646 174.960 175.510 0.161 0.000 1.228 207 N CA -0.508 52.576 53.050 0.056 0.000 0.988 207 N CB -0.041 38.451 38.487 0.008 0.000 1.281 207 N HN 0.291 nan 8.380 nan 0.000 0.374 208 Y N 1.461 121.843 120.300 0.138 0.000 2.535 208 Y HA 0.227 4.811 4.550 0.058 0.000 0.349 208 Y C -0.685 175.257 175.900 0.070 0.000 0.992 208 Y CA -0.439 57.760 58.100 0.165 0.000 1.248 208 Y CB 0.288 38.911 38.460 0.271 0.000 1.124 208 Y HN 0.200 nan 8.280 nan 0.000 0.520 209 T N 7.461 122.006 114.554 -0.016 0.000 2.779 209 T HA 0.355 4.739 4.350 0.057 0.000 0.296 209 T C -0.085 174.701 174.700 0.143 0.000 0.938 209 T CA 0.005 62.145 62.100 0.066 0.000 1.119 209 T CB -0.054 68.856 68.868 0.069 0.000 0.891 209 T HN 0.442 nan 8.240 nan 0.000 0.526 210 I N 2.972 123.640 120.570 0.164 0.000 2.389 210 I HA 0.702 4.906 4.170 0.057 0.000 0.288 210 I C 0.710 176.898 176.117 0.120 0.000 0.999 210 I CA -0.399 60.990 61.300 0.149 0.000 1.129 210 I CB 1.725 39.785 38.000 0.100 0.000 1.288 210 I HN 0.809 nan 8.210 nan 0.000 0.444 211 G N 2.992 111.890 108.800 0.163 0.000 2.441 211 G HA2 0.275 4.269 3.960 0.057 0.000 0.294 211 G HA3 0.275 4.269 3.960 0.057 0.000 0.294 211 G C -1.120 173.879 174.900 0.165 0.000 1.393 211 G CA -0.641 44.514 45.100 0.092 0.000 0.796 211 G HN 0.327 nan 8.290 nan 0.000 0.494 212 T N 0.975 115.622 114.554 0.155 0.000 2.908 212 T HA 0.248 4.632 4.350 0.057 0.000 0.301 212 T C 0.624 175.441 174.700 0.195 0.000 1.019 212 T CA 0.599 62.804 62.100 0.175 0.000 1.152 212 T CB 0.146 69.166 68.868 0.254 0.000 0.966 212 T HN 0.341 nan 8.240 nan 0.000 0.540 213 I N 4.626 125.279 120.570 0.139 0.000 2.281 213 I HA 0.184 4.388 4.170 0.057 0.000 0.293 213 I C 1.143 177.343 176.117 0.138 0.000 1.085 213 I CA -0.319 61.055 61.300 0.123 0.000 1.257 213 I CB 0.228 38.219 38.000 -0.015 0.000 1.430 213 I HN 0.786 nan 8.210 nan 0.000 0.489 214 F N 2.747 122.743 119.950 0.077 0.000 2.120 214 F HA -0.234 4.326 4.527 0.056 0.000 0.300 214 F C 1.154 176.893 175.800 -0.101 0.000 1.095 214 F CA 0.834 58.789 58.000 -0.075 0.000 1.249 214 F CB 0.053 38.931 39.000 -0.203 0.000 0.995 214 F HN 0.482 nan 8.300 nan 0.000 0.480 215 D N -1.132 119.335 120.400 0.113 0.000 2.378 215 D HA 0.221 4.895 4.640 0.057 0.000 0.265 215 D C -2.080 174.227 176.300 0.012 0.000 1.229 215 D CA -1.851 52.161 54.000 0.020 0.000 0.914 215 D CB 1.105 41.886 40.800 -0.032 0.000 1.140 215 D HN -0.237 nan 8.370 nan 0.000 0.516 216 P HA -0.197 nan 4.420 nan 0.000 0.216 216 P C 1.134 178.425 177.300 -0.016 0.000 1.150 216 P CA 0.818 63.909 63.100 -0.016 0.000 0.843 216 P CB 0.267 31.959 31.700 -0.013 0.000 0.787 217 E N -0.501 119.692 120.200 -0.011 0.000 2.097 217 E HA -0.205 4.179 4.350 0.057 0.000 0.196 217 E C 1.196 177.793 176.600 -0.005 0.000 1.000 217 E CA 2.102 58.497 56.400 -0.009 0.000 0.804 217 E CB -0.181 29.512 29.700 -0.012 0.000 0.740 217 E HN 0.308 nan 8.360 nan 0.000 0.454 218 T N -3.648 110.903 114.554 -0.005 0.000 3.003 218 T HA 0.170 4.554 4.350 0.057 0.000 0.261 218 T C 1.080 175.781 174.700 0.002 0.000 1.003 218 T CA -0.391 61.711 62.100 0.003 0.000 0.917 218 T CB 0.404 69.277 68.868 0.008 0.000 1.084 218 T HN 0.072 nan 8.240 nan 0.000 0.522 219 Q N 0.649 120.442 119.800 -0.012 0.000 2.155 219 Q HA 0.375 4.749 4.340 0.057 0.000 0.220 219 Q C 1.068 176.987 176.000 -0.135 0.000 0.819 219 Q CA -0.239 55.544 55.803 -0.033 0.000 1.032 219 Q CB 0.756 29.516 28.738 0.037 0.000 1.151 219 Q HN 0.327 nan 8.270 nan 0.000 0.487 220 S N 0.242 115.882 115.700 -0.100 0.000 2.607 220 S HA -0.015 4.489 4.470 0.057 0.000 0.224 220 S C 1.580 176.096 174.600 -0.141 0.000 0.969 220 S CA 0.712 58.837 58.200 -0.125 0.000 0.927 220 S CB 0.163 63.337 63.200 -0.043 0.000 0.772 220 S HN 0.597 nan 8.310 nan 0.000 0.533 221 G N 1.593 110.318 108.800 -0.126 0.000 3.042 221 G HA2 0.121 4.115 3.960 0.057 0.000 0.212 221 G HA3 0.121 4.115 3.960 0.057 0.000 0.212 221 G C 0.565 175.189 174.900 -0.461 0.000 1.166 221 G CA 0.021 45.089 45.100 -0.054 0.000 0.767 221 G HN 0.543 nan 8.290 nan 0.000 0.546 222 S N -0.286 115.002 115.700 -0.687 0.000 2.641 222 S HA 0.261 4.765 4.470 0.057 0.000 0.261 222 S C 1.895 175.503 174.600 -1.653 0.000 1.257 222 S CA 0.593 58.213 58.200 -0.966 0.000 0.983 222 S CB 0.842 63.588 63.200 -0.757 0.000 0.990 222 S HN 0.259 nan 8.310 nan 0.000 0.572 223 T N -0.948 112.780 114.554 -1.376 0.000 2.720 223 T HA -0.129 4.255 4.350 0.057 0.000 0.268 223 T C 1.859 176.204 174.700 -0.591 0.000 1.037 223 T CA 1.713 63.112 62.100 -1.168 0.000 1.144 223 T CB -1.165 66.996 68.868 -1.178 0.000 0.864 223 T HN 0.488 nan 8.240 nan 0.000 0.444 224 S N 1.143 116.386 115.700 -0.761 0.000 2.428 224 S HA 0.157 4.661 4.470 0.057 0.000 0.230 224 S C 2.382 176.759 174.600 -0.371 0.000 1.014 224 S CA 0.732 58.630 58.200 -0.502 0.000 0.957 224 S CB -0.838 61.872 63.200 -0.817 0.000 0.784 224 S HN 0.773 nan 8.310 nan 0.000 0.499 225 G N 0.779 109.252 108.800 -0.546 0.000 2.402 225 G HA2 -0.167 3.827 3.960 0.057 0.000 0.216 225 G HA3 -0.167 3.827 3.960 0.057 0.000 0.216 225 G C 1.080 175.958 174.900 -0.036 0.000 1.162 225 G CA 0.541 45.460 45.100 -0.303 0.000 0.777 225 G HN 0.469 nan 8.290 nan 0.000 0.539 226 W N 0.315 121.616 121.300 0.002 0.000 2.363 226 W HA 0.094 4.788 4.660 0.056 0.000 0.296 226 W C 2.488 179.077 176.519 0.118 0.000 1.212 226 W CA 0.716 58.098 57.345 0.062 0.000 1.260 226 W CB -1.141 28.390 29.460 0.117 0.000 1.131 226 W HN 0.242 nan 8.180 nan 0.000 0.530 227 M N -0.104 119.748 119.600 0.420 0.000 2.175 227 M HA -0.214 4.300 4.480 0.057 0.000 0.264 227 M C 2.240 178.745 176.300 0.341 0.000 1.063 227 M CA 1.622 57.180 55.300 0.430 0.000 1.119 227 M CB -0.324 32.549 32.600 0.455 0.000 1.377 227 M HN -0.116 nan 8.290 nan 0.000 0.415 228 M N -0.111 119.596 119.600 0.178 0.000 2.159 228 M HA -0.108 4.406 4.480 0.057 0.000 0.263 228 M C 1.892 178.286 176.300 0.158 0.000 1.063 228 M CA 1.862 57.221 55.300 0.099 0.000 1.110 228 M CB -0.412 32.183 32.600 -0.009 0.000 1.374 228 M HN 0.206 nan 8.290 nan 0.000 0.411 229 S N 0.320 116.113 115.700 0.155 0.000 2.382 229 S HA -0.099 4.405 4.470 0.057 0.000 0.228 229 S C 1.713 176.396 174.600 0.139 0.000 1.027 229 S CA 1.425 59.703 58.200 0.129 0.000 0.991 229 S CB -0.612 62.662 63.200 0.125 0.000 0.823 229 S HN 0.567 nan 8.310 nan 0.000 0.469 230 L N 0.916 122.258 121.223 0.199 0.000 2.056 230 L HA 0.062 4.436 4.340 0.057 0.000 0.207 230 L C 1.902 178.944 176.870 0.286 0.000 1.078 230 L CA 1.539 56.523 54.840 0.238 0.000 0.749 230 L CB -0.747 41.483 42.059 0.286 0.000 0.901 230 L HN 0.309 nan 8.230 nan 0.000 0.433 231 F N 0.633 120.609 119.950 0.043 0.000 2.126 231 F HA -0.234 4.327 4.527 0.057 0.000 0.299 231 F C 1.957 177.719 175.800 -0.064 0.000 1.096 231 F CA 1.710 59.501 58.000 -0.349 0.000 1.255 231 F CB -0.367 38.190 39.000 -0.738 0.000 0.997 231 F HN 0.235 nan 8.300 nan 0.000 0.479 232 N N 0.438 119.148 118.700 0.016 0.000 2.434 232 N HA 0.111 4.885 4.740 0.057 0.000 0.196 232 N C 1.488 176.939 175.510 -0.098 0.000 1.183 232 N CA 1.015 54.013 53.050 -0.086 0.000 0.849 232 N CB -0.000 38.502 38.487 0.026 0.000 0.992 232 N HN 0.546 nan 8.380 nan 0.000 0.460 233 G N 0.507 109.280 108.800 -0.045 0.000 2.176 233 G HA2 -0.252 3.742 3.960 0.057 0.000 0.232 233 G HA3 -0.252 3.742 3.960 0.057 0.000 0.232 233 G C -0.245 174.666 174.900 0.017 0.000 0.986 233 G CA -0.313 44.776 45.100 -0.019 0.000 0.643 233 G HN 0.432 nan 8.290 nan 0.000 0.522 234 E N 0.206 120.423 120.200 0.028 0.000 2.259 234 E HA 0.492 4.876 4.350 0.057 0.000 0.281 234 E C -0.204 176.406 176.600 0.017 0.000 1.037 234 E CA -0.451 55.957 56.400 0.013 0.000 0.854 234 E CB 2.215 31.921 29.700 0.011 0.000 1.051 234 E HN 0.106 nan 8.360 nan 0.000 0.409 235 V N 3.282 123.184 119.914 -0.021 0.000 2.293 235 V HA 0.141 4.295 4.120 0.057 0.000 0.275 235 V C -0.133 175.874 176.094 -0.145 0.000 1.021 235 V CA -0.509 61.748 62.300 -0.070 0.000 0.815 235 V CB 1.216 32.988 31.823 -0.085 0.000 1.025 235 V HN 0.623 nan 8.190 nan 0.000 0.448 236 S N 6.543 122.136 115.700 -0.178 0.000 2.475 236 S HA 0.426 4.930 4.470 0.057 0.000 0.281 236 S C -1.389 173.049 174.600 -0.270 0.000 1.198 236 S CA -1.336 56.743 58.200 -0.202 0.000 1.063 236 S CB 1.640 64.722 63.200 -0.197 0.000 0.972 236 S HN 0.483 nan 8.310 nan 0.000 0.486 237 P HA -0.072 nan 4.420 nan 0.000 0.216 237 P C 1.391 178.547 177.300 -0.240 0.000 1.150 237 P CA 1.472 64.427 63.100 -0.241 0.000 0.837 237 P CB 0.027 31.620 31.700 -0.178 0.000 0.786 238 A N -0.805 121.865 122.820 -0.251 0.000 1.978 238 A HA -0.191 4.163 4.320 0.057 0.000 0.220 238 A C 2.180 179.577 177.584 -0.312 0.000 1.170 238 A CA 1.559 53.421 52.037 -0.291 0.000 0.636 238 A CB -1.554 17.229 19.000 -0.363 0.000 0.810 238 A HN 0.241 nan 8.150 nan 0.000 0.448 239 L N -1.323 119.693 121.223 -0.347 0.000 2.102 239 L HA 0.125 4.499 4.340 0.057 0.000 0.202 239 L C 2.692 179.339 176.870 -0.372 0.000 1.076 239 L CA 1.338 55.957 54.840 -0.368 0.000 0.761 239 L CB -0.398 41.362 42.059 -0.498 0.000 0.921 239 L HN 0.304 nan 8.230 nan 0.000 0.444 240 A N 0.237 122.786 122.820 -0.451 0.000 1.986 240 A HA -0.192 4.162 4.320 0.057 0.000 0.220 240 A C 2.139 179.689 177.584 -0.057 0.000 1.171 240 A CA 1.863 53.644 52.037 -0.427 0.000 0.640 240 A CB -0.902 17.650 19.000 -0.747 0.000 0.811 240 A HN 0.553 nan 8.150 nan 0.000 0.451 241 L N -1.051 120.135 121.223 -0.061 0.000 2.395 241 L HA 0.043 4.417 4.340 0.057 0.000 0.218 241 L C 0.849 177.781 176.870 0.104 0.000 1.130 241 L CA -0.179 54.666 54.840 0.009 0.000 0.826 241 L CB -0.429 41.599 42.059 -0.053 0.000 0.941 241 L HN 0.385 nan 8.230 nan 0.000 0.451 242 M N 2.216 121.944 119.600 0.213 0.000 2.252 242 M HA 0.076 4.590 4.480 0.057 0.000 0.348 242 M C -1.929 174.475 176.300 0.173 0.000 1.334 242 M CA -1.276 54.163 55.300 0.233 0.000 1.071 242 M CB 0.247 33.090 32.600 0.405 0.000 1.763 242 M HN -0.199 nan 8.290 nan 0.000 0.452 243 P HA 0.309 nan 4.420 nan 0.000 0.274 243 P C -2.748 174.391 177.300 -0.269 0.000 1.256 243 P CA -1.442 61.613 63.100 -0.074 0.000 0.795 243 P CB -0.426 31.248 31.700 -0.042 0.000 1.038 244 P HA 0.078 nan 4.420 nan 0.000 0.269 244 P C -0.142 176.888 177.300 -0.449 0.000 1.209 244 P CA 0.561 63.330 63.100 -0.551 0.000 0.776 244 P CB 0.286 31.759 31.700 -0.378 0.000 0.876 245 Q N 0.512 119.928 119.800 -0.639 0.000 2.721 245 Q HA 0.363 4.737 4.340 0.057 0.000 0.359 245 Q C -1.302 174.631 176.000 -0.111 0.000 0.707 245 Q CA -0.788 54.892 55.803 -0.206 0.000 0.900 245 Q CB 0.612 29.334 28.738 -0.027 0.000 1.200 245 Q HN 0.168 nan 8.270 nan 0.000 0.504 246 Y N 0.737 121.078 120.300 0.069 0.000 2.387 246 Y HA 0.494 5.079 4.550 0.057 0.000 0.330 246 Y C -0.390 175.686 175.900 0.294 0.000 1.133 246 Y CA -0.541 57.635 58.100 0.127 0.000 1.152 246 Y CB 1.199 39.578 38.460 -0.136 0.000 1.215 246 Y HN 0.553 nan 8.280 nan 0.000 0.466 247 Y N 0.350 120.808 120.300 0.263 0.000 2.596 247 Y HA 0.836 5.420 4.550 0.057 0.000 0.326 247 Y C -1.395 174.450 175.900 -0.091 0.000 1.167 247 Y CA -1.821 56.273 58.100 -0.010 0.000 1.246 247 Y CB 1.204 39.438 38.460 -0.375 0.000 1.347 247 Y HN 0.420 nan 8.280 nan 0.000 0.515 248 V N 1.198 120.936 119.914 -0.294 0.000 2.950 248 V HA 0.358 4.512 4.120 0.057 0.000 0.295 248 V C -0.869 175.233 176.094 0.013 0.000 1.297 248 V CA -0.513 61.550 62.300 -0.396 0.000 0.962 248 V CB 1.857 33.475 31.823 -0.340 0.000 1.081 248 V HN 1.198 nan 8.190 nan 0.000 0.432 249 S N 4.616 120.375 115.700 0.099 0.000 2.562 249 S HA 0.485 4.989 4.470 0.057 0.000 0.281 249 S C 1.484 176.087 174.600 0.006 0.000 1.333 249 S CA 0.460 58.735 58.200 0.125 0.000 1.052 249 S CB 1.454 64.761 63.200 0.178 0.000 0.884 249 S HN 1.784 nan 8.310 nan 0.000 0.506 250 A N 4.800 127.542 122.820 -0.130 0.000 1.972 250 A HA -0.009 4.345 4.320 0.057 0.000 0.219 250 A C 2.077 179.481 177.584 -0.300 0.000 1.169 250 A CA 1.734 53.498 52.037 -0.455 0.000 0.635 250 A CB -0.878 17.456 19.000 -1.109 0.000 0.810 250 A HN 0.802 nan 8.150 nan 0.000 0.446 251 V N 0.506 120.369 119.914 -0.085 0.000 2.307 251 V HA -0.221 3.933 4.120 0.057 0.000 0.245 251 V C 2.117 178.269 176.094 0.096 0.000 1.045 251 V CA 2.206 64.553 62.300 0.079 0.000 1.024 251 V CB -0.771 31.130 31.823 0.129 0.000 0.651 251 V HN 0.476 nan 8.190 nan 0.000 0.449 252 D N 0.052 120.523 120.400 0.118 0.000 2.144 252 D HA -0.113 4.561 4.640 0.057 0.000 0.199 252 D C 2.092 178.487 176.300 0.158 0.000 0.984 252 D CA 1.020 55.121 54.000 0.169 0.000 0.834 252 D CB -0.138 40.862 40.800 0.333 0.000 0.955 252 D HN 0.257 nan 8.370 nan 0.000 0.465 253 I N 0.928 121.569 120.570 0.118 0.000 2.286 253 I HA -0.122 4.082 4.170 0.057 0.000 0.248 253 I C 2.497 178.734 176.117 0.201 0.000 1.115 253 I CA 1.021 62.407 61.300 0.142 0.000 1.392 253 I CB -1.441 36.593 38.000 0.056 0.000 1.065 253 I HN -0.022 nan 8.210 nan 0.000 0.418 254 G N 0.838 109.701 108.800 0.105 0.000 2.418 254 G HA2 -0.183 3.811 3.960 0.057 0.000 0.217 254 G HA3 -0.183 3.811 3.960 0.057 0.000 0.217 254 G C 1.834 176.799 174.900 0.109 0.000 1.158 254 G CA 0.327 45.486 45.100 0.098 0.000 0.771 254 G HN 0.319 nan 8.290 nan 0.000 0.545 255 L N -0.045 121.234 121.223 0.094 0.000 2.083 255 L HA 0.009 4.383 4.340 0.057 0.000 0.209 255 L C 2.886 179.763 176.870 0.013 0.000 1.083 255 L CA 0.475 55.342 54.840 0.044 0.000 0.752 255 L CB -0.353 41.730 42.059 0.040 0.000 0.899 255 L HN 0.192 nan 8.230 nan 0.000 0.433 256 L N -1.269 119.978 121.223 0.039 0.000 2.046 256 L HA -0.227 4.147 4.340 0.057 0.000 0.208 256 L C 2.707 179.535 176.870 -0.069 0.000 1.077 256 L CA 1.106 55.932 54.840 -0.024 0.000 0.747 256 L CB -0.842 41.209 42.059 -0.012 0.000 0.896 256 L HN 0.381 nan 8.230 nan 0.000 0.432 257 H N -0.547 118.494 119.070 -0.048 0.000 2.357 257 H HA -0.161 4.428 4.556 0.055 0.000 0.301 257 H C 2.203 177.464 175.328 -0.111 0.000 1.082 257 H CA 1.633 57.637 56.048 -0.074 0.000 1.342 257 H CB 0.092 29.806 29.762 -0.079 0.000 1.389 257 H HN 0.195 nan 8.280 nan 0.000 0.511 258 L N 0.927 122.151 121.223 0.001 0.000 2.012 258 L HA -0.056 4.318 4.340 0.057 0.000 0.210 258 L C 2.581 179.367 176.870 -0.139 0.000 1.073 258 L CA 2.048 56.816 54.840 -0.120 0.000 0.748 258 L CB -0.983 40.981 42.059 -0.159 0.000 0.891 258 L HN 0.203 nan 8.230 nan 0.000 0.431 259 G N -1.362 107.374 108.800 -0.105 0.000 2.422 259 G HA2 -0.277 3.717 3.960 0.057 0.000 0.218 259 G HA3 -0.277 3.717 3.960 0.057 0.000 0.218 259 G C 1.562 176.415 174.900 -0.079 0.000 1.146 259 G CA 1.002 46.045 45.100 -0.095 0.000 0.769 259 G HN 0.550 nan 8.290 nan 0.000 0.547 260 C N 0.023 119.276 119.300 -0.078 0.000 2.432 260 C HA 0.185 4.679 4.460 0.057 0.000 0.280 260 C C 2.757 177.715 174.990 -0.053 0.000 1.353 260 C CA 0.307 59.291 59.018 -0.056 0.000 1.766 260 C CB -0.865 26.830 27.740 -0.075 0.000 1.924 260 C HN 0.414 nan 8.230 nan 0.000 0.509 261 L N 0.349 121.514 121.223 -0.096 0.000 2.307 261 L HA 0.025 4.399 4.340 0.057 0.000 0.211 261 L C 2.173 178.960 176.870 -0.139 0.000 1.099 261 L CA 1.029 55.790 54.840 -0.130 0.000 0.816 261 L CB -0.114 41.821 42.059 -0.207 0.000 0.952 261 L HN 0.402 nan 8.230 nan 0.000 0.455 262 V N -4.868 114.966 119.914 -0.133 0.000 3.497 262 V HA 0.257 4.411 4.120 0.057 0.000 0.272 262 V C 0.651 176.720 176.094 -0.041 0.000 1.474 262 V CA -0.351 61.891 62.300 -0.098 0.000 1.025 262 V CB 0.118 31.863 31.823 -0.130 0.000 0.820 262 V HN -0.008 nan 8.190 nan 0.000 0.437 263 L N 3.372 124.569 121.223 -0.042 0.000 2.361 263 L HA 0.351 4.725 4.340 0.057 0.000 0.278 263 L C -0.810 176.056 176.870 -0.006 0.000 1.113 263 L CA -1.338 53.488 54.840 -0.023 0.000 0.849 263 L CB 1.327 43.367 42.059 -0.032 0.000 1.155 263 L HN 0.096 nan 8.230 nan 0.000 0.452 264 P HA -0.222 nan 4.420 nan 0.000 0.218 264 P C 0.831 178.138 177.300 0.012 0.000 1.148 264 P CA 1.151 64.258 63.100 0.012 0.000 0.822 264 P CB 0.155 31.862 31.700 0.013 0.000 0.784 265 Q N -0.651 119.152 119.800 0.005 0.000 2.444 265 Q HA 0.033 4.407 4.340 0.057 0.000 0.206 265 Q C 0.282 176.285 176.000 0.005 0.000 0.948 265 Q CA 0.532 56.338 55.803 0.004 0.000 0.946 265 Q CB -0.154 28.584 28.738 -0.001 0.000 1.027 265 Q HN 0.242 nan 8.270 nan 0.000 0.513 266 I N 2.482 123.057 120.570 0.008 0.000 2.371 266 I HA 0.397 4.601 4.170 0.057 0.000 0.282 266 I C -0.539 175.601 176.117 0.038 0.000 1.031 266 I CA -0.453 60.854 61.300 0.013 0.000 1.180 266 I CB 0.911 38.910 38.000 -0.002 0.000 1.336 266 I HN 0.092 nan 8.210 nan 0.000 0.467 267 E N 5.654 125.884 120.200 0.050 0.000 2.290 267 E HA 0.522 4.906 4.350 0.057 0.000 0.274 267 E C -0.565 176.097 176.600 0.104 0.000 0.889 267 E CA -0.939 55.511 56.400 0.084 0.000 0.760 267 E CB 2.111 31.851 29.700 0.065 0.000 1.206 267 E HN 0.315 nan 8.360 nan 0.000 0.419 268 R N 1.350 121.972 120.500 0.203 0.000 3.422 268 R HA -0.171 4.203 4.340 0.057 0.000 0.267 268 R C -0.462 175.883 176.300 0.075 0.000 1.074 268 R CA 0.575 56.829 56.100 0.256 0.000 0.718 268 R CB -1.115 29.253 30.300 0.113 0.000 1.157 268 R HN 0.354 nan 8.270 nan 0.000 0.440 269 R N 0.654 121.256 120.500 0.170 0.000 2.732 269 R HA 0.458 4.832 4.340 0.057 0.000 0.278 269 R C 0.107 176.463 176.300 0.093 0.000 0.976 269 R CA -0.933 55.187 56.100 0.032 0.000 0.963 269 R CB 0.958 31.263 30.300 0.008 0.000 1.150 269 R HN 0.138 nan 8.270 nan 0.000 0.478 270 R N 0.784 121.229 120.500 -0.090 0.000 2.275 270 R HA 0.359 4.733 4.340 0.057 0.000 0.326 270 R C -0.649 175.444 176.300 -0.346 0.000 0.973 270 R CA -0.561 55.435 56.100 -0.174 0.000 0.854 270 R CB 1.474 31.563 30.300 -0.351 0.000 1.156 270 R HN 0.198 nan 8.270 nan 0.000 0.487 271 V N 5.146 124.917 119.914 -0.238 0.000 2.334 271 V HA 0.154 4.308 4.120 0.057 0.000 0.267 271 V C -0.409 175.576 176.094 -0.182 0.000 1.040 271 V CA -0.693 61.499 62.300 -0.179 0.000 0.866 271 V CB 0.060 31.826 31.823 -0.095 0.000 1.019 271 V HN 0.541 nan 8.190 nan 0.000 0.468 272 Y N 2.500 122.784 120.300 -0.026 0.000 2.436 272 Y HA 0.420 5.005 4.550 0.058 0.000 0.336 272 Y C 1.259 177.113 175.900 -0.076 0.000 1.049 272 Y CA -0.247 57.778 58.100 -0.126 0.000 1.294 272 Y CB 0.927 39.267 38.460 -0.200 0.000 1.179 272 Y HN 0.649 nan 8.280 nan 0.000 0.520 273 G N 2.318 111.116 108.800 -0.004 0.000 3.286 273 G HA2 0.377 4.371 3.960 0.057 0.000 0.303 273 G HA3 0.377 4.371 3.960 0.057 0.000 0.303 273 G C -0.531 174.112 174.900 -0.429 0.000 0.974 273 G CA -0.548 44.510 45.100 -0.071 0.000 1.635 273 G HN 0.632 nan 8.290 nan 0.000 0.535 274 T N -1.521 112.602 114.554 -0.718 0.000 3.077 274 T HA 0.575 4.959 4.350 0.057 0.000 0.359 274 T C 1.002 175.041 174.700 -1.102 0.000 1.108 274 T CA 0.088 61.670 62.100 -0.863 0.000 1.170 274 T CB 1.454 69.551 68.868 -1.285 0.000 1.045 274 T HN 0.256 nan 8.240 nan 0.000 0.505 275 A N 2.697 124.628 122.820 -1.481 0.000 1.872 275 A HA 0.708 5.062 4.320 0.057 0.000 0.214 275 A C 1.338 178.490 177.584 -0.720 0.000 1.187 275 A CA 0.877 51.827 52.037 -1.813 0.000 0.614 275 A CB -0.547 17.509 19.000 -1.573 0.000 0.826 275 A HN 1.411 nan 8.150 nan 0.000 0.442 276 G N -2.326 106.196 108.800 -0.463 0.000 2.506 276 G HA2 0.468 4.462 3.960 0.057 0.000 0.292 276 G HA3 0.468 4.462 3.960 0.057 0.000 0.292 276 G C -0.426 174.262 174.900 -0.354 0.000 1.425 276 G CA 0.088 45.093 45.100 -0.159 0.000 0.788 276 G HN 0.659 nan 8.290 nan 0.000 0.490 277 T N -1.705 112.526 114.554 -0.538 0.000 2.849 277 T HA 0.786 5.170 4.350 0.057 0.000 0.284 277 T C -0.248 174.419 174.700 -0.055 0.000 1.004 277 T CA -0.036 61.759 62.100 -0.508 0.000 1.021 277 T CB 1.179 69.730 68.868 -0.528 0.000 1.013 277 T HN 1.757 nan 8.240 nan 0.000 0.527 278 F N -0.941 118.840 119.950 -0.281 0.000 2.773 278 F HA 0.717 5.278 4.527 0.056 0.000 0.314 278 F C -2.029 173.538 175.800 -0.388 0.000 1.160 278 F CA -1.230 56.589 58.000 -0.303 0.000 0.920 278 F CB 0.956 39.768 39.000 -0.314 0.000 1.323 278 F HN 0.808 nan 8.300 nan 0.000 0.457 279 D N -0.612 119.498 120.400 -0.484 0.000 2.626 279 D HA 0.280 4.954 4.640 0.057 0.000 0.278 279 D C -0.408 175.638 176.300 -0.423 0.000 1.211 279 D CA -0.792 52.797 54.000 -0.684 0.000 0.903 279 D CB 0.827 41.385 40.800 -0.402 0.000 1.408 279 D HN 0.687 nan 8.370 nan 0.000 0.454 280 W N -0.249 120.954 121.300 -0.161 0.000 2.392 280 W HA -0.048 4.645 4.660 0.056 0.000 0.279 280 W C 1.480 177.737 176.519 -0.436 0.000 1.225 280 W CA 0.268 57.452 57.345 -0.267 0.000 1.233 280 W CB -0.290 28.973 29.460 -0.328 0.000 1.122 280 W HN 0.329 nan 8.180 nan 0.000 0.561 281 N N -0.386 118.209 118.700 -0.175 0.000 2.354 281 N HA -0.108 4.666 4.740 0.057 0.000 0.179 281 N C 1.822 177.215 175.510 -0.196 0.000 1.021 281 N CA 2.009 54.932 53.050 -0.211 0.000 0.887 281 N CB -0.996 37.407 38.487 -0.140 0.000 0.974 281 N HN 0.240 nan 8.380 nan 0.000 0.437 282 T N -1.979 112.467 114.554 -0.179 0.000 2.942 282 T HA 0.033 4.417 4.350 0.057 0.000 0.265 282 T C 2.069 176.614 174.700 -0.258 0.000 1.062 282 T CA 0.597 62.590 62.100 -0.179 0.000 1.139 282 T CB -0.549 68.233 68.868 -0.142 0.000 0.883 282 T HN -0.128 nan 8.240 nan 0.000 0.468 283 V N 1.582 121.315 119.914 -0.303 0.000 2.307 283 V HA -0.013 4.141 4.120 0.057 0.000 0.245 283 V C 2.753 178.337 176.094 -0.849 0.000 1.045 283 V CA 1.381 63.360 62.300 -0.535 0.000 1.024 283 V CB -0.720 30.860 31.823 -0.404 0.000 0.651 283 V HN 0.430 nan 8.190 nan 0.000 0.449 284 L N 0.103 120.966 121.223 -0.601 0.000 2.083 284 L HA -0.149 4.225 4.340 0.057 0.000 0.209 284 L C 2.723 179.394 176.870 -0.332 0.000 1.083 284 L CA 1.493 56.034 54.840 -0.499 0.000 0.752 284 L CB -0.762 41.119 42.059 -0.296 0.000 0.899 284 L HN 0.363 nan 8.230 nan 0.000 0.433 285 A N -0.452 122.218 122.820 -0.250 0.000 1.933 285 A HA -0.203 4.151 4.320 0.057 0.000 0.218 285 A C 2.353 179.862 177.584 -0.125 0.000 1.175 285 A CA 2.348 54.299 52.037 -0.143 0.000 0.628 285 A CB -0.860 18.069 19.000 -0.119 0.000 0.814 285 A HN 0.391 nan 8.150 nan 0.000 0.444 286 T N -0.336 114.102 114.554 -0.193 0.000 2.777 286 T HA -0.067 4.317 4.350 0.057 0.000 0.266 286 T C 1.543 176.271 174.700 0.046 0.000 1.040 286 T CA 1.315 63.353 62.100 -0.103 0.000 1.141 286 T CB -0.377 68.390 68.868 -0.167 0.000 0.868 286 T HN 0.366 nan 8.240 nan 0.000 0.444 287 F N 2.013 121.840 119.950 -0.205 0.000 2.095 287 F HA -0.005 4.556 4.527 0.056 0.000 0.298 287 F C 2.473 178.110 175.800 -0.271 0.000 1.104 287 F CA 0.727 58.509 58.000 -0.362 0.000 1.232 287 F CB -0.964 37.373 39.000 -1.105 0.000 0.987 287 F HN 0.086 nan 8.300 nan 0.000 0.475 288 R N 0.131 120.600 120.500 -0.051 0.000 2.105 288 R HA -0.181 4.193 4.340 0.057 0.000 0.239 288 R C 2.216 178.644 176.300 0.214 0.000 1.135 288 R CA 1.564 57.785 56.100 0.202 0.000 0.967 288 R CB -0.390 29.996 30.300 0.143 0.000 0.861 288 R HN 0.249 nan 8.270 nan 0.000 0.442 289 K N 1.027 121.504 120.400 0.129 0.000 2.103 289 K HA -0.069 4.285 4.320 0.057 0.000 0.204 289 K C 1.959 178.629 176.600 0.117 0.000 1.052 289 K CA 0.955 57.302 56.287 0.100 0.000 0.945 289 K CB 0.071 32.601 32.500 0.049 0.000 0.722 289 K HN 0.117 nan 8.250 nan 0.000 0.443 290 L N -0.235 121.091 121.223 0.172 0.000 2.156 290 L HA -0.091 4.283 4.340 0.057 0.000 0.208 290 L C 0.425 177.313 176.870 0.031 0.000 1.095 290 L CA 0.824 55.738 54.840 0.123 0.000 0.770 290 L CB 0.085 42.289 42.059 0.241 0.000 0.914 290 L HN 0.147 nan 8.230 nan 0.000 0.439 291 Y N -1.458 119.015 120.300 0.288 0.000 2.748 291 Y HA 0.246 4.830 4.550 0.057 0.000 0.359 291 Y C -1.741 174.317 175.900 0.264 0.000 1.030 291 Y CA -1.824 56.457 58.100 0.301 0.000 1.169 291 Y CB 0.613 39.343 38.460 0.451 0.000 1.127 291 Y HN -0.084 nan 8.280 nan 0.000 0.644 292 P HA -0.170 nan 4.420 nan 0.000 0.216 292 P C 1.020 178.401 177.300 0.135 0.000 1.150 292 P CA 1.709 64.908 63.100 0.165 0.000 0.843 292 P CB 0.377 32.131 31.700 0.090 0.000 0.787 293 S N -1.768 114.003 115.700 0.117 0.000 2.605 293 S HA 0.073 4.577 4.470 0.057 0.000 0.217 293 S C 0.717 175.317 174.600 0.000 0.000 0.958 293 S CA -0.135 58.098 58.200 0.056 0.000 0.919 293 S CB -0.255 62.973 63.200 0.046 0.000 0.780 293 S HN 0.136 nan 8.310 nan 0.000 0.507 294 K N 1.837 122.226 120.400 -0.019 0.000 2.110 294 K HA 0.337 4.691 4.320 0.057 0.000 0.263 294 K C -0.792 175.519 176.600 -0.481 0.000 0.975 294 K CA -0.248 55.850 56.287 -0.314 0.000 0.895 294 K CB 0.889 33.075 32.500 -0.524 0.000 1.060 294 K HN -0.071 nan 8.250 nan 0.000 0.448 295 T N 3.505 117.727 114.554 -0.554 0.000 2.806 295 T HA 0.420 4.804 4.350 0.057 0.000 0.290 295 T C -0.959 173.348 174.700 -0.655 0.000 0.966 295 T CA -0.156 61.700 62.100 -0.407 0.000 1.060 295 T CB 0.111 68.840 68.868 -0.232 0.000 0.927 295 T HN 0.287 nan 8.240 nan 0.000 0.485 296 F N 2.000 121.914 119.950 -0.059 0.000 2.611 296 F HA 0.525 5.086 4.527 0.057 0.000 0.324 296 F C -2.015 173.790 175.800 0.009 0.000 1.061 296 F CA -2.526 55.449 58.000 -0.043 0.000 0.954 296 F CB 0.565 39.581 39.000 0.026 0.000 1.301 296 F HN 0.341 nan 8.300 nan 0.000 0.482 297 P HA 0.267 nan 4.420 nan 0.000 0.268 297 P C -0.909 176.500 177.300 0.182 0.000 1.208 297 P CA -0.219 63.003 63.100 0.203 0.000 0.777 297 P CB 0.413 32.269 31.700 0.261 0.000 0.875 298 A N 1.856 124.773 122.820 0.162 0.000 2.346 298 A HA 0.181 4.535 4.320 0.057 0.000 0.252 298 A C 0.127 177.796 177.584 0.142 0.000 1.089 298 A CA -0.324 51.789 52.037 0.128 0.000 0.797 298 A CB -0.157 18.909 19.000 0.109 0.000 1.047 298 A HN 0.502 nan 8.150 nan 0.000 0.494 299 D N 0.040 120.483 120.400 0.071 0.000 2.449 299 D HA 0.329 5.003 4.640 0.057 0.000 0.236 299 D C -0.127 176.316 176.300 0.239 0.000 1.149 299 D CA 0.732 54.743 54.000 0.019 0.000 0.878 299 D CB 0.076 40.877 40.800 0.001 0.000 1.198 299 D HN 0.203 nan 8.370 nan 0.000 0.446 300 F N 0.966 120.942 119.950 0.043 0.000 2.370 300 F HA 0.349 4.910 4.527 0.056 0.000 0.319 300 F C -1.378 174.440 175.800 0.030 0.000 1.129 300 F CA -2.820 55.202 58.000 0.036 0.000 1.109 300 F CB -0.985 38.053 39.000 0.064 0.000 1.262 300 F HN 0.060 nan 8.300 nan 0.000 0.534 301 P HA -0.031 nan 4.420 nan 0.000 0.266 301 P C -0.367 177.002 177.300 0.114 0.000 1.195 301 P CA -0.027 63.144 63.100 0.118 0.000 0.768 301 P CB 0.354 32.096 31.700 0.070 0.000 0.838 302 D N 2.248 122.688 120.400 0.067 0.000 2.487 302 D HA -0.064 4.610 4.640 0.057 0.000 0.243 302 D C 0.386 176.707 176.300 0.036 0.000 1.154 302 D CA 0.730 54.754 54.000 0.040 0.000 0.876 302 D CB 0.648 41.458 40.800 0.016 0.000 1.161 302 D HN 0.351 nan 8.370 nan 0.000 0.478 303 Q N 1.827 121.642 119.800 0.026 0.000 2.219 303 Q HA 0.305 4.679 4.340 0.057 0.000 0.209 303 Q C 0.991 176.980 176.000 -0.019 0.000 0.854 303 Q CA -0.073 55.738 55.803 0.014 0.000 0.960 303 Q CB 0.872 29.625 28.738 0.026 0.000 1.116 303 Q HN 0.781 nan 8.270 nan 0.000 0.500 304 G N 2.005 110.789 108.800 -0.027 0.000 2.527 304 G HA2 -0.270 3.724 3.960 0.057 0.000 0.227 304 G HA3 -0.270 3.724 3.960 0.057 0.000 0.227 304 G C -0.767 174.090 174.900 -0.071 0.000 1.291 304 G CA -0.192 44.884 45.100 -0.039 0.000 0.904 304 G HN 0.327 nan 8.290 nan 0.000 0.577 305 Q N -0.797 118.960 119.800 -0.073 0.000 2.456 305 Q HA 0.617 4.991 4.340 0.057 0.000 0.284 305 Q C -1.654 174.290 176.000 -0.092 0.000 1.061 305 Q CA -0.840 54.901 55.803 -0.104 0.000 0.799 305 Q CB 2.324 31.006 28.738 -0.093 0.000 1.445 305 Q HN 0.533 nan 8.270 nan 0.000 0.411 306 D N 1.716 122.042 120.400 -0.123 0.000 2.336 306 D HA 0.196 4.870 4.640 0.057 0.000 0.249 306 D C 0.024 176.301 176.300 -0.038 0.000 1.213 306 D CA -0.155 53.800 54.000 -0.075 0.000 0.870 306 D CB 0.857 41.598 40.800 -0.099 0.000 1.076 306 D HN 0.655 nan 8.370 nan 0.000 0.483 307 L N 2.613 123.831 121.223 -0.008 0.000 2.628 307 L HA 0.089 4.463 4.340 0.057 0.000 0.229 307 L C 1.176 178.065 176.870 0.032 0.000 1.137 307 L CA -0.256 54.587 54.840 0.005 0.000 0.909 307 L CB -0.187 41.869 42.059 -0.005 0.000 1.137 307 L HN 0.274 nan 8.230 nan 0.000 0.470 308 S N -0.025 115.708 115.700 0.054 0.000 2.614 308 S HA 0.429 4.933 4.470 0.057 0.000 0.265 308 S C -0.058 174.590 174.600 0.080 0.000 1.303 308 S CA -0.605 57.598 58.200 0.006 0.000 1.000 308 S CB 1.581 64.714 63.200 -0.113 0.000 0.935 308 S HN 0.006 nan 8.310 nan 0.000 0.551 309 K N 0.700 121.066 120.400 -0.057 0.000 2.422 309 K HA 0.516 4.870 4.320 0.057 0.000 0.251 309 K C -1.682 174.767 176.600 -0.252 0.000 0.933 309 K CA -0.259 56.050 56.287 0.037 0.000 0.798 309 K CB 1.626 34.230 32.500 0.173 0.000 1.238 309 K HN 0.680 nan 8.250 nan 0.000 0.428 310 F N 0.590 120.412 119.950 -0.213 0.000 2.480 310 F HA 0.152 4.713 4.527 0.056 0.000 0.329 310 F C 0.765 176.494 175.800 -0.118 0.000 1.091 310 F CA -0.762 56.975 58.000 -0.438 0.000 0.972 310 F CB 1.358 39.921 39.000 -0.730 0.000 1.150 310 F HN 0.368 nan 8.300 nan 0.000 0.467 311 D N 1.575 122.007 120.400 0.053 0.000 2.402 311 D HA 0.057 4.731 4.640 0.057 0.000 0.235 311 D C 0.779 177.268 176.300 0.315 0.000 1.226 311 D CA 0.026 54.159 54.000 0.221 0.000 0.918 311 D CB 0.429 41.306 40.800 0.129 0.000 1.043 311 D HN 0.591 nan 8.370 nan 0.000 0.506 312 T N 0.657 115.385 114.554 0.291 0.000 3.206 312 T HA 0.359 4.743 4.350 0.057 0.000 0.253 312 T C 1.693 176.504 174.700 0.186 0.000 1.042 312 T CA 0.066 62.348 62.100 0.304 0.000 0.931 312 T CB 0.447 69.571 68.868 0.427 0.000 1.029 312 T HN 0.222 nan 8.240 nan 0.000 0.564 313 A N 3.738 126.645 122.820 0.145 0.000 1.869 313 A HA -0.028 4.326 4.320 0.057 0.000 0.218 313 A C 0.599 178.202 177.584 0.031 0.000 1.203 313 A CA 1.515 53.599 52.037 0.078 0.000 0.638 313 A CB -1.599 17.445 19.000 0.074 0.000 0.831 313 A HN 0.544 nan 8.150 nan 0.000 0.450 314 P HA -0.077 nan 4.420 nan 0.000 0.218 314 P C 1.481 178.758 177.300 -0.037 0.000 1.149 314 P CA 1.748 64.842 63.100 -0.010 0.000 0.817 314 P CB -0.204 31.487 31.700 -0.015 0.000 0.785 315 S N 0.613 116.304 115.700 -0.016 0.000 2.356 315 S HA -0.077 4.427 4.470 0.057 0.000 0.223 315 S C 2.106 176.550 174.600 -0.260 0.000 1.032 315 S CA 1.101 59.247 58.200 -0.090 0.000 1.005 315 S CB -1.150 62.097 63.200 0.078 0.000 0.867 315 S HN 0.143 nan 8.310 nan 0.000 0.449 316 L N 1.241 122.338 121.223 -0.211 0.000 2.093 316 L HA -0.112 4.262 4.340 0.057 0.000 0.208 316 L C 2.546 179.315 176.870 -0.167 0.000 1.085 316 L CA 1.186 55.875 54.840 -0.253 0.000 0.755 316 L CB -0.609 41.372 42.059 -0.130 0.000 0.904 316 L HN 0.343 nan 8.230 nan 0.000 0.435 317 E N 0.418 120.556 120.200 -0.103 0.000 2.051 317 E HA -0.207 4.178 4.350 0.057 0.000 0.192 317 E C 2.281 178.830 176.600 -0.086 0.000 0.991 317 E CA 1.199 57.556 56.400 -0.072 0.000 0.799 317 E CB -0.095 29.579 29.700 -0.043 0.000 0.748 317 E HN 0.450 nan 8.360 nan 0.000 0.449 318 I N 1.017 121.526 120.570 -0.103 0.000 2.179 318 I HA -0.294 3.910 4.170 0.057 0.000 0.242 318 I C 2.342 178.388 176.117 -0.118 0.000 1.088 318 I CA 1.067 62.307 61.300 -0.101 0.000 1.357 318 I CB -0.228 37.710 38.000 -0.103 0.000 1.051 318 I HN 0.110 nan 8.210 nan 0.000 0.409 319 L N 0.504 121.619 121.223 -0.181 0.000 2.042 319 L HA -0.255 4.119 4.340 0.057 0.000 0.210 319 L C 2.624 179.423 176.870 -0.118 0.000 1.076 319 L CA 1.549 56.279 54.840 -0.183 0.000 0.749 319 L CB -0.609 41.252 42.059 -0.329 0.000 0.893 319 L HN 0.241 nan 8.230 nan 0.000 0.432 320 K N -0.150 120.182 120.400 -0.114 0.000 2.057 320 K HA -0.125 4.229 4.320 0.057 0.000 0.206 320 K C 2.229 178.803 176.600 -0.043 0.000 1.050 320 K CA 1.463 57.708 56.287 -0.070 0.000 0.935 320 K CB 0.061 32.523 32.500 -0.063 0.000 0.715 320 K HN 0.098 nan 8.250 nan 0.000 0.439 321 S N 1.040 116.713 115.700 -0.046 0.000 2.399 321 S HA -0.051 4.453 4.470 0.057 0.000 0.231 321 S C 1.443 176.033 174.600 -0.018 0.000 1.022 321 S CA 0.873 59.056 58.200 -0.029 0.000 0.983 321 S CB -0.064 63.116 63.200 -0.033 0.000 0.803 321 S HN 0.295 nan 8.310 nan 0.000 0.480 322 L N 0.834 122.042 121.223 -0.025 0.000 2.627 322 L HA 0.215 4.589 4.340 0.057 0.000 0.232 322 L C 1.590 178.481 176.870 0.035 0.000 1.150 322 L CA 0.213 55.054 54.840 0.001 0.000 0.917 322 L CB -0.603 41.442 42.059 -0.023 0.000 1.104 322 L HN 0.469 nan 8.230 nan 0.000 0.445 323 G N 0.823 109.633 108.800 0.016 0.000 2.155 323 G HA2 -0.290 3.704 3.960 0.057 0.000 0.257 323 G HA3 -0.290 3.704 3.960 0.057 0.000 0.257 323 G C 0.495 175.408 174.900 0.022 0.000 0.983 323 G CA -0.044 45.070 45.100 0.022 0.000 0.676 323 G HN 0.344 nan 8.290 nan 0.000 0.528 324 R N 0.260 120.765 120.500 0.008 0.000 2.886 324 R HA 0.255 4.629 4.340 0.057 0.000 0.306 324 R C -2.535 173.744 176.300 -0.035 0.000 1.300 324 R CA -1.429 54.675 56.100 0.008 0.000 1.441 324 R CB 0.829 31.147 30.300 0.030 0.000 1.328 324 R HN 0.394 nan 8.270 nan 0.000 0.629 325 P HA 0.083 nan 4.420 nan 0.000 0.267 325 P C 0.422 177.675 177.300 -0.079 0.000 1.200 325 P CA 0.765 63.819 63.100 -0.077 0.000 0.772 325 P CB 0.805 32.477 31.700 -0.046 0.000 0.855 326 G N 1.694 110.403 108.800 -0.151 0.000 2.731 326 G HA2 -0.175 3.819 3.960 0.057 0.000 0.686 326 G HA3 -0.175 3.819 3.960 0.057 0.000 0.686 326 G C -1.105 173.743 174.900 -0.086 0.000 1.395 326 G CA -0.796 44.237 45.100 -0.112 0.000 0.870 326 G HN 0.434 nan 8.290 nan 0.000 0.591 327 W N 1.033 122.363 121.300 0.049 0.000 2.251 327 W HA 0.586 5.280 4.660 0.055 0.000 0.329 327 W C 1.225 177.796 176.519 0.087 0.000 1.234 327 W CA -0.654 56.721 57.345 0.051 0.000 1.228 327 W CB 0.683 30.162 29.460 0.030 0.000 1.135 327 W HN 0.755 nan 8.180 nan 0.000 0.576 328 R N 2.178 122.904 120.500 0.377 0.000 2.590 328 R HA 0.154 4.528 4.340 0.057 0.000 0.274 328 R C 0.579 177.075 176.300 0.328 0.000 1.061 328 R CA -0.189 56.073 56.100 0.271 0.000 1.081 328 R CB 0.546 30.980 30.300 0.223 0.000 0.984 328 R HN 0.624 nan 8.270 nan 0.000 0.448 329 S N 3.662 119.494 115.700 0.221 0.000 2.589 329 S HA -0.008 4.496 4.470 0.057 0.000 0.265 329 S C 1.376 175.984 174.600 0.012 0.000 1.342 329 S CA -0.634 57.666 58.200 0.167 0.000 1.005 329 S CB 0.749 63.992 63.200 0.072 0.000 0.909 329 S HN 0.801 nan 8.310 nan 0.000 0.555 330 I N 0.388 120.754 120.570 -0.340 0.000 2.439 330 I HA -0.109 4.095 4.170 0.057 0.000 0.251 330 I C 2.033 177.944 176.117 -0.343 0.000 1.139 330 I CA 1.345 62.167 61.300 -0.797 0.000 1.438 330 I CB -0.222 37.078 38.000 -1.168 0.000 1.085 330 I HN 0.731 nan 8.210 nan 0.000 0.427 331 E N 0.815 120.900 120.200 -0.191 0.000 2.051 331 E HA -0.226 4.158 4.350 0.057 0.000 0.192 331 E C 2.104 178.678 176.600 -0.043 0.000 0.991 331 E CA 1.213 57.555 56.400 -0.097 0.000 0.799 331 E CB -0.149 29.519 29.700 -0.053 0.000 0.748 331 E HN 0.398 nan 8.360 nan 0.000 0.449 332 E N 0.085 120.277 120.200 -0.014 0.000 2.107 332 E HA -0.044 4.340 4.350 0.057 0.000 0.191 332 E C 2.167 178.786 176.600 0.031 0.000 0.982 332 E CA 0.720 57.135 56.400 0.025 0.000 0.809 332 E CB -0.165 29.568 29.700 0.055 0.000 0.756 332 E HN 0.104 nan 8.360 nan 0.000 0.459 333 S N 1.023 116.732 115.700 0.015 0.000 2.356 333 S HA -0.066 4.438 4.470 0.057 0.000 0.223 333 S C 2.145 176.752 174.600 0.011 0.000 1.032 333 S CA 0.727 58.947 58.200 0.033 0.000 1.005 333 S CB -0.161 63.071 63.200 0.053 0.000 0.867 333 S HN 0.210 nan 8.310 nan 0.000 0.449 334 I N 1.355 121.906 120.570 -0.031 0.000 2.315 334 I HA -0.182 4.022 4.170 0.057 0.000 0.248 334 I C 2.491 178.638 176.117 0.050 0.000 1.117 334 I CA 1.123 62.436 61.300 0.022 0.000 1.404 334 I CB -0.233 37.776 38.000 0.015 0.000 1.071 334 I HN 0.244 nan 8.210 nan 0.000 0.419 335 K N 0.973 121.398 120.400 0.041 0.000 2.147 335 K HA -0.206 4.148 4.320 0.057 0.000 0.205 335 K C 1.594 178.217 176.600 0.040 0.000 1.049 335 K CA 1.571 57.886 56.287 0.047 0.000 0.936 335 K CB 0.021 32.544 32.500 0.039 0.000 0.722 335 K HN 0.221 nan 8.250 nan 0.000 0.446 336 D N 0.709 121.138 120.400 0.049 0.000 2.178 336 D HA -0.161 4.513 4.640 0.057 0.000 0.201 336 D C 1.801 178.134 176.300 0.055 0.000 0.980 336 D CA 0.839 54.880 54.000 0.068 0.000 0.842 336 D CB 0.009 40.862 40.800 0.088 0.000 0.948 336 D HN 0.208 nan 8.370 nan 0.000 0.472 337 L N 0.558 121.795 121.223 0.025 0.000 2.084 337 L HA -0.066 4.308 4.340 0.057 0.000 0.202 337 L C 2.054 178.852 176.870 -0.120 0.000 1.074 337 L CA 1.246 56.074 54.840 -0.019 0.000 0.757 337 L CB -0.278 41.774 42.059 -0.012 0.000 0.918 337 L HN 0.015 nan 8.230 nan 0.000 0.444 338 V N -2.700 117.097 119.914 -0.195 0.000 3.660 338 V HA 0.598 4.752 4.120 0.057 0.000 0.276 338 V C 1.187 177.202 176.094 -0.131 0.000 1.317 338 V CA 0.260 62.289 62.300 -0.451 0.000 1.097 338 V CB -0.892 30.271 31.823 -1.100 0.000 0.863 338 V HN 0.708 nan 8.190 nan 0.000 0.438 339 G N 1.482 110.289 108.800 0.011 0.000 2.562 339 G HA2 -0.077 3.917 3.960 0.057 0.000 0.250 339 G HA3 -0.077 3.917 3.960 0.057 0.000 0.250 339 G C -0.049 174.914 174.900 0.105 0.000 1.269 339 G CA 0.564 45.712 45.100 0.080 0.000 0.919 339 G HN 2.092 nan 8.290 nan 0.000 0.574 340 S N -1.377 114.281 115.700 -0.071 0.000 2.570 340 S HA 0.654 5.158 4.470 0.057 0.000 0.270 340 S C -0.624 173.523 174.600 -0.756 0.000 1.149 340 S CA 0.355 58.252 58.200 -0.504 0.000 0.837 340 S CB 2.298 65.360 63.200 -0.229 0.000 1.124 340 S HN 1.263 nan 8.310 nan 0.000 0.465 341 E N 1.155 120.687 120.200 -1.113 0.000 2.398 341 E HA 0.304 4.688 4.350 0.057 0.000 0.263 341 E C 0.520 177.001 176.600 -0.200 0.000 1.046 341 E CA -0.196 55.884 56.400 -0.533 0.000 0.908 341 E CB 0.580 30.093 29.700 -0.312 0.000 0.963 341 E HN 0.760 nan 8.360 nan 0.000 0.431 342 T N 0.895 115.408 114.554 -0.069 0.000 2.766 342 T HA 0.443 4.827 4.350 0.057 0.000 0.295 342 T C 0.547 175.230 174.700 -0.029 0.000 1.024 342 T CA -0.453 61.627 62.100 -0.033 0.000 1.018 342 T CB 1.150 70.019 68.868 0.001 0.000 1.002 342 T HN 0.572 nan 8.240 nan 0.000 0.532 343 A N 0.000 122.809 122.820 -0.018 0.000 2.254 343 A HA 0.000 4.354 4.320 0.057 0.000 0.244 343 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 343 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486