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 1y14_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLXPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQXXX XXXXXXXAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.751 176.300 -0.915 0.000 1.140 1 M CA 0.000 54.880 55.300 -0.699 0.000 0.988 1 M CB 0.000 32.332 32.600 -0.446 0.000 1.302 2 F N 3.400 123.069 119.950 -0.468 0.000 2.421 2 F HA 0.751 5.280 4.527 0.004 0.000 0.337 2 F C -0.793 174.755 175.800 -0.420 0.000 1.105 2 F CA 0.005 57.889 58.000 -0.193 0.000 1.049 2 F CB 1.169 40.177 39.000 0.013 0.000 1.139 2 F HN 0.339 nan 8.300 nan 0.000 0.479 3 F N 2.246 122.365 119.950 0.281 0.000 2.650 3 F HA 0.611 5.141 4.527 0.004 0.000 0.320 3 F C -0.570 175.362 175.800 0.221 0.000 1.091 3 F CA -1.159 56.979 58.000 0.229 0.000 0.962 3 F CB 1.471 40.618 39.000 0.244 0.000 1.363 3 F HN 0.080 nan 8.300 nan 0.000 0.482 4 I N 1.933 122.733 120.570 0.383 0.000 2.362 4 I HA 0.383 4.556 4.170 0.005 0.000 0.289 4 I C -0.664 175.574 176.117 0.201 0.000 0.994 4 I CA -0.610 60.838 61.300 0.248 0.000 1.158 4 I CB 1.838 39.938 38.000 0.167 0.000 1.315 4 I HN 0.483 nan 8.210 nan 0.000 0.451 5 K N 4.850 125.337 120.400 0.145 0.000 2.375 5 K HA 0.366 4.689 4.320 0.005 0.000 0.249 5 K C -1.310 175.246 176.600 -0.072 0.000 0.942 5 K CA -0.748 55.556 56.287 0.028 0.000 0.806 5 K CB 1.789 34.303 32.500 0.022 0.000 1.227 5 K HN 0.373 nan 8.250 nan 0.000 0.430 6 D N 3.860 124.184 120.400 -0.127 0.000 2.325 6 D HA 0.274 4.917 4.640 0.005 0.000 0.251 6 D C -0.271 175.860 176.300 -0.280 0.000 1.196 6 D CA 0.092 53.981 54.000 -0.185 0.000 0.866 6 D CB 0.630 41.351 40.800 -0.132 0.000 1.101 6 D HN 0.340 nan 8.370 nan 0.000 0.476 7 L N 0.762 121.692 121.223 -0.489 0.000 2.256 7 L HA 0.652 4.995 4.340 0.005 0.000 0.261 7 L C 0.191 176.755 176.870 -0.511 0.000 1.022 7 L CA -0.903 53.615 54.840 -0.537 0.000 0.828 7 L CB 1.966 43.618 42.059 -0.677 0.000 1.374 7 L HN 0.192 nan 8.230 nan 0.000 0.436 8 S N 0.669 116.249 115.700 -0.200 0.000 2.564 8 S HA 0.822 5.295 4.470 0.005 0.000 0.274 8 S C -1.894 172.808 174.600 0.170 0.000 1.124 8 S CA -0.429 57.780 58.200 0.015 0.000 0.869 8 S CB 1.823 65.018 63.200 -0.008 0.000 1.105 8 S HN 0.429 nan 8.310 nan 0.000 0.472 9 L N 3.700 125.050 121.223 0.213 0.000 2.543 9 L HA 0.636 4.979 4.340 0.005 0.000 0.265 9 L C -1.376 175.566 176.870 0.120 0.000 0.945 9 L CA -0.240 54.700 54.840 0.167 0.000 0.869 9 L CB 1.822 43.990 42.059 0.183 0.000 1.294 9 L HN 0.690 nan 8.230 nan 0.000 0.405 10 N N 4.401 123.157 118.700 0.094 0.000 2.434 10 N HA 0.716 5.458 4.740 0.005 0.000 0.272 10 N C -1.130 174.441 175.510 0.102 0.000 1.040 10 N CA -0.047 53.060 53.050 0.094 0.000 0.956 10 N CB 0.892 39.418 38.487 0.066 0.000 1.108 10 N HN 0.572 nan 8.380 nan 0.000 0.481 11 I N 0.876 121.536 120.570 0.149 0.000 2.689 11 I HA 0.380 4.553 4.170 0.005 0.000 0.299 11 I C -0.232 176.034 176.117 0.249 0.000 1.059 11 I CA -0.776 60.621 61.300 0.161 0.000 1.055 11 I CB 2.343 40.419 38.000 0.128 0.000 1.243 11 I HN 0.258 nan 8.210 nan 0.000 0.425 12 T N 5.677 120.357 114.554 0.210 0.000 2.829 12 T HA 0.633 4.986 4.350 0.005 0.000 0.280 12 T C -0.536 174.346 174.700 0.303 0.000 0.999 12 T CA -0.403 61.838 62.100 0.236 0.000 0.983 12 T CB 1.828 70.782 68.868 0.144 0.000 0.968 12 T HN 0.367 nan 8.240 nan 0.000 0.446 16 S N -0.723 114.819 115.700 -0.263 0.000 2.447 16 S HA -0.003 4.470 4.470 0.005 0.000 0.233 16 S C 0.795 175.034 174.600 -0.601 0.000 1.006 16 S CA 0.833 58.770 58.200 -0.438 0.000 0.957 16 S CB -0.221 62.661 63.200 -0.529 0.000 0.773 16 S HN 0.211 nan 8.310 nan 0.000 0.507 17 F N 0.594 120.544 119.950 -0.001 0.000 2.698 17 F HA 0.460 4.989 4.527 0.005 0.000 0.304 17 F C -0.188 175.728 175.800 0.194 0.000 1.108 17 F CA -1.059 56.937 58.000 -0.007 0.000 1.263 17 F CB 0.098 38.951 39.000 -0.245 0.000 1.013 17 F HN 0.006 nan 8.300 nan 0.000 0.532 18 F N 1.519 121.518 119.950 0.082 0.000 2.607 18 F HA 0.446 4.975 4.527 0.004 0.000 0.374 18 F C 0.912 176.737 175.800 0.040 0.000 1.104 18 F CA -0.539 57.509 58.000 0.080 0.000 1.296 18 F CB -0.139 38.906 39.000 0.075 0.000 1.085 18 F HN 0.105 nan 8.300 nan 0.000 0.584 19 G N 3.298 112.203 108.800 0.176 0.000 2.466 19 G HA2 0.366 4.329 3.960 0.005 0.000 0.291 19 G HA3 0.366 4.329 3.960 0.005 0.000 0.291 19 G C -2.515 172.414 174.900 0.050 0.000 1.460 19 G CA -0.849 44.312 45.100 0.101 0.000 0.791 19 G HN 0.268 nan 8.290 nan 0.000 0.505 20 P HA -0.019 nan 4.420 nan 0.000 0.225 20 P C 0.483 177.791 177.300 0.013 0.000 1.148 20 P CA 0.707 63.821 63.100 0.022 0.000 0.779 20 P CB 0.388 32.102 31.700 0.025 0.000 0.780 21 R N -0.059 120.454 120.500 0.023 0.000 2.776 21 R HA 0.286 4.629 4.340 0.005 0.000 0.391 21 R C 1.485 177.803 176.300 0.030 0.000 1.116 21 R CA -0.142 55.971 56.100 0.021 0.000 1.056 21 R CB -0.726 29.595 30.300 0.036 0.000 1.369 21 R HN 0.368 nan 8.270 nan 0.000 0.590 22 M N -1.971 117.633 119.600 0.006 0.000 2.562 22 M HA 0.119 4.602 4.480 0.005 0.000 0.257 22 M C 1.639 177.912 176.300 -0.045 0.000 1.099 22 M CA 1.289 56.594 55.300 0.009 0.000 1.099 22 M CB 0.024 32.605 32.600 -0.032 0.000 1.427 22 M HN -0.124 nan 8.290 nan 0.000 0.489 23 K N 0.608 120.957 120.400 -0.085 0.000 2.097 23 K HA -0.125 4.198 4.320 0.005 0.000 0.206 23 K C 2.127 178.666 176.600 -0.102 0.000 1.049 23 K CA 1.425 57.633 56.287 -0.132 0.000 0.933 23 K CB 0.083 32.514 32.500 -0.115 0.000 0.717 23 K HN 0.430 nan 8.250 nan 0.000 0.442 24 Q N -0.654 119.129 119.800 -0.028 0.000 2.123 24 Q HA -0.179 4.164 4.340 0.005 0.000 0.199 24 Q C 1.857 177.868 176.000 0.018 0.000 0.966 24 Q CA 1.214 57.022 55.803 0.009 0.000 0.845 24 Q CB -0.336 28.445 28.738 0.071 0.000 0.907 24 Q HN 0.438 nan 8.270 nan 0.000 0.439 25 Y N 1.352 121.606 120.300 -0.076 0.000 2.145 25 Y HA -0.189 4.364 4.550 0.005 0.000 0.286 25 Y C 2.104 177.923 175.900 -0.136 0.000 1.145 25 Y CA 1.271 59.311 58.100 -0.100 0.000 1.148 25 Y CB -0.316 38.075 38.460 -0.116 0.000 0.981 25 Y HN -0.007 nan 8.280 nan 0.000 0.507 26 L N 0.007 121.163 121.223 -0.112 0.000 2.046 26 L HA -0.263 4.080 4.340 0.005 0.000 0.208 26 L C 2.429 179.165 176.870 -0.224 0.000 1.077 26 L CA 1.718 56.436 54.840 -0.204 0.000 0.747 26 L CB -0.518 41.384 42.059 -0.261 0.000 0.896 26 L HN 0.130 nan 8.230 nan 0.000 0.432 27 K N -0.716 119.562 120.400 -0.203 0.000 2.097 27 K HA -0.140 4.183 4.320 0.005 0.000 0.206 27 K C 2.064 178.591 176.600 -0.122 0.000 1.049 27 K CA 1.754 57.922 56.287 -0.198 0.000 0.933 27 K CB -0.230 32.084 32.500 -0.310 0.000 0.717 27 K HN 0.320 nan 8.250 nan 0.000 0.442 28 T N 1.277 115.737 114.554 -0.156 0.000 2.737 28 T HA -0.080 4.273 4.350 0.005 0.000 0.265 28 T C 1.667 176.216 174.700 -0.250 0.000 1.038 28 T CA 0.997 62.988 62.100 -0.181 0.000 1.144 28 T CB 0.022 68.730 68.868 -0.267 0.000 0.866 28 T HN 0.070 nan 8.240 nan 0.000 0.434 29 K N 1.096 121.278 120.400 -0.363 0.000 2.147 29 K HA 0.063 4.386 4.320 0.005 0.000 0.205 29 K C 2.222 178.712 176.600 -0.183 0.000 1.049 29 K CA 0.592 56.707 56.287 -0.286 0.000 0.936 29 K CB -0.813 31.510 32.500 -0.294 0.000 0.722 29 K HN 0.271 nan 8.250 nan 0.000 0.446 30 L N 1.181 122.292 121.223 -0.188 0.000 2.017 30 L HA -0.137 4.206 4.340 0.005 0.000 0.208 30 L C 2.036 178.790 176.870 -0.194 0.000 1.073 30 L CA 1.471 56.189 54.840 -0.203 0.000 0.745 30 L CB -0.439 41.461 42.059 -0.266 0.000 0.894 30 L HN 0.048 nan 8.230 nan 0.000 0.432 31 L N -0.716 120.419 121.223 -0.146 0.000 2.017 31 L HA -0.198 4.145 4.340 0.005 0.000 0.208 31 L C 2.553 179.375 176.870 -0.081 0.000 1.073 31 L CA 1.616 56.397 54.840 -0.099 0.000 0.745 31 L CB -0.748 41.283 42.059 -0.047 0.000 0.894 31 L HN 0.347 nan 8.230 nan 0.000 0.432 32 E N -0.232 119.914 120.200 -0.090 0.000 2.085 32 E HA -0.221 4.131 4.350 0.005 0.000 0.194 32 E C 2.159 178.727 176.600 -0.052 0.000 0.994 32 E CA 0.974 57.333 56.400 -0.070 0.000 0.801 32 E CB 0.002 29.649 29.700 -0.088 0.000 0.743 32 E HN 0.389 nan 8.360 nan 0.000 0.453 33 E N 0.049 120.212 120.200 -0.063 0.000 2.158 33 E HA -0.082 4.271 4.350 0.005 0.000 0.191 33 E C 1.900 178.489 176.600 -0.018 0.000 0.982 33 E CA 0.797 57.175 56.400 -0.037 0.000 0.823 33 E CB 0.586 30.262 29.700 -0.039 0.000 0.766 33 E HN 0.127 nan 8.360 nan 0.000 0.468 34 V N -0.066 119.828 119.914 -0.035 0.000 3.359 34 V HA 0.053 4.175 4.120 0.005 0.000 0.245 34 V C 0.899 177.014 176.094 0.035 0.000 1.247 34 V CA -0.091 62.214 62.300 0.008 0.000 1.145 34 V CB 0.497 32.316 31.823 -0.006 0.000 0.906 34 V HN 0.048 nan 8.190 nan 0.000 0.464 35 E N 0.829 121.033 120.200 0.006 0.000 2.265 35 E HA 0.391 4.744 4.350 0.005 0.000 0.272 35 E C 1.083 177.713 176.600 0.050 0.000 1.067 35 E CA 0.847 57.271 56.400 0.041 0.000 0.900 35 E CB 0.379 30.089 29.700 0.017 0.000 1.017 35 E HN 0.456 nan 8.360 nan 0.000 0.431 36 G N 3.177 112.028 108.800 0.085 0.000 2.176 36 G HA2 -0.301 3.662 3.960 0.005 0.000 0.232 36 G HA3 -0.301 3.662 3.960 0.005 0.000 0.232 36 G C 0.284 175.237 174.900 0.088 0.000 0.986 36 G CA 0.267 45.419 45.100 0.087 0.000 0.643 36 G HN 0.775 nan 8.290 nan 0.000 0.522 37 S N -1.268 114.478 115.700 0.077 0.000 2.655 37 S HA 0.724 5.197 4.470 0.005 0.000 0.265 37 S C 0.188 174.801 174.600 0.021 0.000 1.240 37 S CA 0.064 58.290 58.200 0.044 0.000 0.986 37 S CB 2.244 65.468 63.200 0.040 0.000 0.985 37 S HN 1.793 nan 8.310 nan 0.000 0.562 38 C N 1.661 120.924 119.300 -0.061 0.000 3.113 38 C HA 0.764 5.227 4.460 0.005 0.000 0.376 38 C C -0.669 174.222 174.990 -0.166 0.000 1.077 38 C CA 0.307 59.202 59.018 -0.206 0.000 1.253 38 C CB 0.541 27.974 27.740 -0.511 0.000 1.637 38 C HN 1.326 nan 8.230 nan 0.000 0.535 39 T N 1.521 115.985 114.554 -0.149 0.000 2.900 39 T HA 0.583 4.936 4.350 0.005 0.000 0.295 39 T C 1.013 175.647 174.700 -0.110 0.000 1.044 39 T CA 0.222 62.269 62.100 -0.089 0.000 0.995 39 T CB 1.598 70.457 68.868 -0.015 0.000 1.072 39 T HN 1.371 nan 8.240 nan 0.000 0.473 40 G N 1.261 110.016 108.800 -0.076 0.000 2.448 40 G HA2 -0.119 3.844 3.960 0.005 0.000 0.219 40 G HA3 -0.119 3.844 3.960 0.005 0.000 0.219 40 G C 1.391 176.265 174.900 -0.044 0.000 1.127 40 G CA 0.345 45.405 45.100 -0.065 0.000 0.766 40 G HN 0.672 nan 8.290 nan 0.000 0.552 41 K N -0.228 120.172 120.400 0.001 0.000 1.971 41 K HA -0.066 4.257 4.320 0.005 0.000 0.221 41 K C 0.913 177.586 176.600 0.121 0.000 1.050 41 K CA 0.969 57.294 56.287 0.063 0.000 0.967 41 K CB -0.416 32.130 32.500 0.078 0.000 0.733 41 K HN 0.337 nan 8.250 nan 0.000 0.445 42 F N 0.277 120.197 119.950 -0.050 0.000 2.850 42 F HA 0.258 4.788 4.527 0.005 0.000 0.329 42 F C 0.516 176.289 175.800 -0.046 0.000 1.182 42 F CA 0.469 58.436 58.000 -0.054 0.000 1.270 42 F CB 0.512 39.482 39.000 -0.050 0.000 0.979 42 F HN 0.430 nan 8.300 nan 0.000 0.506 43 G N 0.174 108.877 108.800 -0.162 0.000 2.642 43 G HA2 -0.303 3.659 3.960 0.005 0.000 0.231 43 G HA3 -0.303 3.659 3.960 0.005 0.000 0.231 43 G C -1.019 173.858 174.900 -0.038 0.000 1.338 43 G CA -0.626 44.393 45.100 -0.135 0.000 0.883 43 G HN 0.113 nan 8.290 nan 0.000 0.570 44 Y N -0.007 120.325 120.300 0.053 0.000 2.336 44 Y HA 0.550 5.102 4.550 0.003 0.000 0.335 44 Y C 1.282 177.264 175.900 0.138 0.000 1.046 44 Y CA -0.503 57.650 58.100 0.088 0.000 1.198 44 Y CB 0.884 39.393 38.460 0.082 0.000 1.182 44 Y HN 0.412 nan 8.280 nan 0.000 0.502 45 I N 5.825 126.557 120.570 0.270 0.000 2.256 45 I HA 0.039 4.212 4.170 0.005 0.000 0.294 45 I C 0.727 176.984 176.117 0.235 0.000 1.127 45 I CA 0.175 61.628 61.300 0.255 0.000 1.247 45 I CB 0.396 38.532 38.000 0.226 0.000 1.460 45 I HN 0.774 nan 8.210 nan 0.000 0.511 46 L N 4.412 125.786 121.223 0.251 0.000 2.109 46 L HA -0.003 4.340 4.340 0.005 0.000 0.207 46 L C 0.860 177.823 176.870 0.156 0.000 1.086 46 L CA 0.995 55.954 54.840 0.199 0.000 0.760 46 L CB 0.046 42.239 42.059 0.222 0.000 0.910 46 L HN 0.594 nan 8.230 nan 0.000 0.437 47 C N -0.170 119.234 119.300 0.174 0.000 2.817 47 C HA 0.420 4.883 4.460 0.005 0.000 0.385 47 C C -0.196 174.892 174.990 0.163 0.000 1.050 47 C CA -1.018 58.082 59.018 0.137 0.000 1.245 47 C CB 0.613 28.421 27.740 0.113 0.000 1.706 47 C HN -0.046 nan 8.230 nan 0.000 0.488 48 V N 7.346 127.344 119.914 0.139 0.000 2.572 48 V HA 0.253 4.375 4.120 0.005 0.000 0.291 48 V C 0.545 176.739 176.094 0.166 0.000 1.039 48 V CA 0.394 62.797 62.300 0.172 0.000 1.055 48 V CB 0.932 32.790 31.823 0.058 0.000 0.969 48 V HN 0.746 nan 8.190 nan 0.000 0.482 49 L N 2.985 124.323 121.223 0.192 0.000 2.416 49 L HA 0.512 4.855 4.340 0.005 0.000 0.263 49 L C 0.668 177.627 176.870 0.150 0.000 1.065 49 L CA -0.801 54.130 54.840 0.152 0.000 0.798 49 L CB 0.371 42.510 42.059 0.135 0.000 1.267 49 L HN 0.653 nan 8.230 nan 0.000 0.467 50 D N -0.353 120.122 120.400 0.125 0.000 2.810 50 D HA -0.302 4.341 4.640 0.005 0.000 0.224 50 D C 0.641 177.016 176.300 0.125 0.000 1.222 50 D CA 0.681 54.748 54.000 0.111 0.000 0.698 50 D CB -0.627 40.222 40.800 0.081 0.000 0.961 50 D HN 0.539 nan 8.370 nan 0.000 0.403 51 Y N 0.838 121.152 120.300 0.024 0.000 2.151 51 Y HA -0.251 4.302 4.550 0.005 0.000 0.284 51 Y C 1.873 177.775 175.900 0.004 0.000 1.166 51 Y CA 2.247 60.351 58.100 0.007 0.000 1.163 51 Y CB 0.050 38.507 38.460 -0.005 0.000 0.974 51 Y HN 0.226 nan 8.280 nan 0.000 0.511 52 D N -0.219 120.255 120.400 0.124 0.000 2.218 52 D HA -0.160 4.483 4.640 0.005 0.000 0.204 52 D C 0.689 176.963 176.300 -0.043 0.000 0.976 52 D CA 1.241 55.263 54.000 0.037 0.000 0.853 52 D CB -0.257 40.592 40.800 0.081 0.000 0.939 52 D HN 0.479 nan 8.370 nan 0.000 0.481 53 N N 0.254 118.936 118.700 -0.030 0.000 2.275 53 N HA 0.135 4.878 4.740 0.005 0.000 0.236 53 N C 0.191 175.678 175.510 -0.038 0.000 1.154 53 N CA -0.164 52.868 53.050 -0.029 0.000 0.866 53 N CB 1.130 39.619 38.487 0.003 0.000 1.093 53 N HN 0.210 nan 8.380 nan 0.000 0.515 54 I N 1.406 121.924 120.570 -0.087 0.000 2.741 54 I HA -0.128 4.045 4.170 0.005 0.000 0.288 54 I C 0.628 176.717 176.117 -0.046 0.000 1.192 54 I CA 0.215 61.480 61.300 -0.058 0.000 1.426 54 I CB 0.204 38.121 38.000 -0.139 0.000 1.367 54 I HN -0.048 nan 8.210 nan 0.000 0.563 55 D N 8.349 128.751 120.400 0.003 0.000 2.338 55 D HA 0.316 4.958 4.640 0.005 0.000 0.255 55 D C -0.537 175.771 176.300 0.013 0.000 1.237 55 D CA 0.013 54.016 54.000 0.005 0.000 0.883 55 D CB 0.399 41.210 40.800 0.019 0.000 1.087 55 D HN 0.245 nan 8.370 nan 0.000 0.485 56 I N 3.722 124.289 120.570 -0.005 0.000 2.382 56 I HA 0.258 4.431 4.170 0.005 0.000 0.286 56 I C 0.171 176.324 176.117 0.061 0.000 1.002 56 I CA -0.783 60.524 61.300 0.011 0.000 1.135 56 I CB 1.607 39.564 38.000 -0.071 0.000 1.288 56 I HN 0.325 nan 8.210 nan 0.000 0.448 69 E N -0.209 119.767 120.200 -0.375 0.000 2.227 69 E HA 0.757 5.110 4.350 0.005 0.000 0.268 69 E C -1.613 174.644 176.600 -0.572 0.000 0.907 69 E CA -0.545 55.693 56.400 -0.271 0.000 0.786 69 E CB 1.727 31.383 29.700 -0.072 0.000 1.191 69 E HN 0.436 nan 8.360 nan 0.000 0.411 70 F N 0.736 120.699 119.950 0.023 0.000 2.551 70 F HA 0.344 4.873 4.527 0.005 0.000 0.316 70 F C 0.146 175.954 175.800 0.014 0.000 1.089 70 F CA -1.052 56.952 58.000 0.006 0.000 0.915 70 F CB 1.840 40.835 39.000 -0.008 0.000 1.186 70 F HN 0.511 nan 8.300 nan 0.000 0.456 71 N N 1.636 120.437 118.700 0.168 0.000 2.419 71 N HA 0.443 5.186 4.740 0.005 0.000 0.264 71 N C -1.633 173.953 175.510 0.126 0.000 1.031 71 N CA -0.150 52.969 53.050 0.115 0.000 0.951 71 N CB 1.115 39.642 38.487 0.067 0.000 1.101 71 N HN 0.403 nan 8.380 nan 0.000 0.488 72 V N 4.541 124.532 119.914 0.129 0.000 2.313 72 V HA 0.246 4.369 4.120 0.005 0.000 0.278 72 V C -0.120 176.092 176.094 0.197 0.000 1.017 72 V CA -0.670 61.709 62.300 0.132 0.000 0.823 72 V CB 0.945 32.828 31.823 0.100 0.000 1.010 72 V HN 0.589 nan 8.190 nan 0.000 0.443 73 K N 5.533 126.015 120.400 0.136 0.000 2.227 73 K HA 0.646 4.969 4.320 0.005 0.000 0.280 73 K C -0.883 175.811 176.600 0.156 0.000 1.041 73 K CA -0.395 55.945 56.287 0.090 0.000 0.905 73 K CB 1.370 33.883 32.500 0.021 0.000 1.068 73 K HN 0.746 nan 8.250 nan 0.000 0.470 74 Y N -0.844 119.456 120.300 0.000 0.000 2.744 74 Y HA 0.595 5.148 4.550 0.005 0.000 0.330 74 Y C -1.134 174.779 175.900 0.022 0.000 1.263 74 Y CA -1.554 56.549 58.100 0.006 0.000 1.065 74 Y CB 1.222 39.685 38.460 0.005 0.000 1.306 74 Y HN 0.293 nan 8.280 nan 0.000 0.459 75 R N 1.082 121.654 120.500 0.119 0.000 2.740 75 R HA 0.931 5.274 4.340 0.005 0.000 0.282 75 R C -1.438 174.996 176.300 0.223 0.000 0.969 75 R CA -1.044 55.081 56.100 0.042 0.000 0.918 75 R CB 2.289 32.625 30.300 0.060 0.000 1.175 75 R HN 0.987 nan 8.270 nan 0.000 0.464 76 A N 1.360 124.287 122.820 0.177 0.000 2.587 76 A HA 0.532 4.855 4.320 0.005 0.000 0.293 76 A C -1.168 176.556 177.584 0.233 0.000 1.087 76 A CA -0.647 51.542 52.037 0.253 0.000 0.692 76 A CB 1.717 20.929 19.000 0.353 0.000 1.291 76 A HN 0.380 nan 8.150 nan 0.000 0.407 77 V N 1.370 121.431 119.914 0.244 0.000 2.488 77 V HA 0.431 4.554 4.120 0.005 0.000 0.277 77 V C -0.139 176.160 176.094 0.342 0.000 1.046 77 V CA -0.009 62.464 62.300 0.289 0.000 0.986 77 V CB 1.027 33.007 31.823 0.262 0.000 0.989 77 V HN 0.633 nan 8.190 nan 0.000 0.475 78 V N 5.690 125.845 119.914 0.401 0.000 2.769 78 V HA 0.542 4.665 4.120 0.005 0.000 0.312 78 V C -0.770 175.554 176.094 0.384 0.000 1.061 78 V CA -0.774 61.763 62.300 0.395 0.000 0.931 78 V CB 2.047 34.116 31.823 0.409 0.000 1.010 78 V HN 0.699 nan 8.190 nan 0.000 0.433 79 F N 3.758 123.764 119.950 0.094 0.000 2.493 79 F HA 0.717 5.248 4.527 0.006 0.000 0.329 79 F C -0.337 175.407 175.800 -0.094 0.000 1.126 79 F CA -0.406 57.483 58.000 -0.185 0.000 0.937 79 F CB 1.250 39.937 39.000 -0.523 0.000 1.146 79 F HN 0.405 nan 8.300 nan 0.000 0.442 80 K N 8.588 128.513 120.400 -0.791 0.000 2.581 80 K HA 0.440 4.763 4.320 0.005 0.000 0.249 80 K C -3.079 172.827 176.600 -1.156 0.000 0.966 80 K CA -2.037 53.781 56.287 -0.783 0.000 0.811 80 K CB 2.394 34.354 32.500 -0.899 0.000 1.223 80 K HN 0.288 nan 8.250 nan 0.000 0.438 81 P HA 0.310 nan 4.420 nan 0.000 0.276 81 P C -1.043 175.736 177.300 -0.868 0.000 1.252 81 P CA -0.297 62.417 63.100 -0.644 0.000 0.802 81 P CB 0.632 32.211 31.700 -0.201 0.000 1.035 82 F N -1.117 118.781 119.950 -0.088 0.000 2.608 82 F HA 0.355 4.885 4.527 0.006 0.000 0.309 82 F C 0.736 176.524 175.800 -0.019 0.000 1.103 82 F CA -1.045 56.927 58.000 -0.047 0.000 0.954 82 F CB 1.865 40.844 39.000 -0.033 0.000 1.267 82 F HN 0.191 nan 8.300 nan 0.000 0.444 83 K N 1.117 121.628 120.400 0.184 0.000 2.484 83 K HA 0.359 4.682 4.320 0.005 0.000 0.280 83 K C 1.076 177.736 176.600 0.100 0.000 1.013 83 K CA 1.434 57.785 56.287 0.107 0.000 1.029 83 K CB 0.132 32.682 32.500 0.083 0.000 0.902 83 K HN 0.995 nan 8.250 nan 0.000 0.481 84 G N 2.587 111.430 108.800 0.071 0.000 2.199 84 G HA2 -0.303 3.660 3.960 0.005 0.000 0.254 84 G HA3 -0.303 3.660 3.960 0.005 0.000 0.254 84 G C -0.033 174.905 174.900 0.063 0.000 0.982 84 G CA 0.382 45.517 45.100 0.058 0.000 0.632 84 G HN 0.725 nan 8.290 nan 0.000 0.529 85 E N 0.642 120.892 120.200 0.083 0.000 2.316 85 E HA 0.440 4.793 4.350 0.005 0.000 0.275 85 E C -0.013 176.625 176.600 0.065 0.000 1.029 85 E CA -0.431 56.017 56.400 0.080 0.000 0.871 85 E CB 0.843 30.607 29.700 0.106 0.000 1.022 85 E HN 0.120 nan 8.360 nan 0.000 0.418 86 V N 5.914 125.863 119.914 0.059 0.000 2.407 86 V HA 0.310 4.433 4.120 0.005 0.000 0.278 86 V C 0.024 176.157 176.094 0.065 0.000 1.037 86 V CA -0.413 61.923 62.300 0.059 0.000 0.900 86 V CB 1.074 32.929 31.823 0.054 0.000 0.983 86 V HN 0.551 nan 8.190 nan 0.000 0.459 87 V N 1.312 121.270 119.914 0.074 0.000 3.078 87 V HA 0.743 4.866 4.120 0.005 0.000 0.311 87 V C -1.107 175.035 176.094 0.080 0.000 1.138 87 V CA -0.931 61.421 62.300 0.087 0.000 1.007 87 V CB 2.507 34.400 31.823 0.117 0.000 1.045 87 V HN 0.637 nan 8.190 nan 0.000 0.432 88 D N 1.127 121.574 120.400 0.078 0.000 2.181 88 D HA 0.829 5.471 4.640 0.005 0.000 0.248 88 D C 0.219 176.558 176.300 0.064 0.000 1.020 88 D CA 0.521 54.560 54.000 0.065 0.000 0.891 88 D CB 2.003 42.833 40.800 0.050 0.000 1.187 88 D HN 1.212 nan 8.370 nan 0.000 0.443 89 G N -0.412 108.422 108.800 0.057 0.000 2.619 89 G HA2 0.502 4.465 3.960 0.005 0.000 0.305 89 G HA3 0.502 4.465 3.960 0.005 0.000 0.305 89 G C -1.362 173.562 174.900 0.040 0.000 1.330 89 G CA -0.514 44.615 45.100 0.048 0.000 0.789 89 G HN 0.300 nan 8.290 nan 0.000 0.487 90 T N 0.351 114.926 114.554 0.035 0.000 2.829 90 T HA 0.517 4.870 4.350 0.005 0.000 0.280 90 T C -0.032 174.695 174.700 0.044 0.000 0.999 90 T CA -0.285 61.830 62.100 0.025 0.000 0.983 90 T CB 1.768 70.644 68.868 0.012 0.000 0.968 90 T HN 0.445 nan 8.240 nan 0.000 0.446 91 V N 4.344 124.270 119.914 0.020 0.000 2.521 91 V HA 0.085 4.208 4.120 0.005 0.000 0.286 91 V C 1.392 177.519 176.094 0.053 0.000 1.034 91 V CA 0.180 62.502 62.300 0.037 0.000 1.045 91 V CB 0.837 32.601 31.823 -0.097 0.000 0.974 91 V HN 0.884 nan 8.190 nan 0.000 0.480 92 V N 1.612 121.585 119.914 0.099 0.000 3.645 92 V HA 0.430 4.553 4.120 0.005 0.000 0.275 92 V C 0.476 176.634 176.094 0.107 0.000 1.356 92 V CA 0.587 62.937 62.300 0.083 0.000 1.051 92 V CB 0.004 31.869 31.823 0.071 0.000 0.828 92 V HN 0.875 nan 8.190 nan 0.000 0.441 93 S N -1.504 114.293 115.700 0.161 0.000 2.558 93 S HA 0.677 5.150 4.470 0.005 0.000 0.277 93 S C -1.051 173.721 174.600 0.287 0.000 1.143 93 S CA -0.506 57.807 58.200 0.188 0.000 0.865 93 S CB 1.228 64.527 63.200 0.166 0.000 1.102 93 S HN 0.317 nan 8.310 nan 0.000 0.454 94 C N 1.873 121.350 119.300 0.294 0.000 2.802 94 C HA 1.042 5.505 4.460 0.005 0.000 0.307 94 C C 0.230 175.393 174.990 0.287 0.000 1.222 94 C CA 0.149 59.419 59.018 0.419 0.000 1.580 94 C CB 1.546 29.598 27.740 0.519 0.000 2.119 94 C HN 1.403 nan 8.230 nan 0.000 0.479 95 S N 0.731 116.493 115.700 0.104 0.000 2.661 95 S HA 0.301 4.774 4.470 0.005 0.000 0.268 95 S C 0.226 174.165 174.600 -1.102 0.000 1.162 95 S CA -0.286 57.651 58.200 -0.439 0.000 0.817 95 S CB 0.845 63.952 63.200 -0.154 0.000 1.141 95 S HN 0.851 nan 8.310 nan 0.000 0.477 96 Q N 0.177 119.212 119.800 -1.274 0.000 2.224 96 Q HA -0.152 4.191 4.340 0.005 0.000 0.203 96 Q C 0.966 176.816 176.000 -0.250 0.000 0.970 96 Q CA 1.600 56.849 55.803 -0.922 0.000 0.865 96 Q CB -0.703 27.697 28.738 -0.563 0.000 0.922 96 Q HN 0.824 nan 8.270 nan 0.000 0.445 97 H N 0.485 119.513 119.070 -0.070 0.000 2.529 97 H HA 0.309 4.867 4.556 0.004 0.000 0.277 97 H C 1.203 176.604 175.328 0.121 0.000 0.999 97 H CA 1.117 57.222 56.048 0.095 0.000 1.256 97 H CB 0.600 30.478 29.762 0.194 0.000 1.402 97 H HN 0.519 nan 8.280 nan 0.000 0.566 98 G N -0.013 108.929 108.800 0.237 0.000 2.302 98 G HA2 0.167 4.130 3.960 0.005 0.000 0.264 98 G HA3 0.167 4.130 3.960 0.005 0.000 0.264 98 G C -1.565 173.386 174.900 0.086 0.000 1.335 98 G CA -0.446 44.560 45.100 -0.156 0.000 0.982 98 G HN 0.239 nan 8.290 nan 0.000 0.473 99 F N -0.653 119.127 119.950 -0.283 0.000 2.599 99 F HA 0.893 5.422 4.527 0.003 0.000 0.311 99 F C -0.467 175.352 175.800 0.032 0.000 1.076 99 F CA -1.317 56.688 58.000 0.008 0.000 0.937 99 F CB 1.619 40.617 39.000 -0.003 0.000 1.282 99 F HN 0.548 nan 8.300 nan 0.000 0.460 100 E N 1.503 121.976 120.200 0.455 0.000 2.242 100 E HA 0.606 4.959 4.350 0.005 0.000 0.275 100 E C -1.293 175.497 176.600 0.316 0.000 1.002 100 E CA -1.100 55.518 56.400 0.363 0.000 0.841 100 E CB 2.548 32.429 29.700 0.302 0.000 1.109 100 E HN 0.519 nan 8.360 nan 0.000 0.394 101 V N 2.799 122.846 119.914 0.222 0.000 2.487 101 V HA 0.122 4.245 4.120 0.005 0.000 0.298 101 V C -0.384 175.768 176.094 0.096 0.000 1.028 101 V CA -0.878 61.528 62.300 0.175 0.000 0.860 101 V CB 1.610 33.540 31.823 0.178 0.000 0.991 101 V HN 0.588 nan 8.190 nan 0.000 0.427 102 Q N 3.716 123.552 119.800 0.061 0.000 2.295 102 Q HA 0.482 4.825 4.340 0.005 0.000 0.259 102 Q C -1.030 174.960 176.000 -0.016 0.000 0.976 102 Q CA 0.168 55.975 55.803 0.005 0.000 0.923 102 Q CB 1.316 30.051 28.738 -0.005 0.000 1.185 102 Q HN 0.586 nan 8.270 nan 0.000 0.410 103 V N 5.536 125.408 119.914 -0.070 0.000 2.398 103 V HA 0.661 4.783 4.120 0.005 0.000 0.282 103 V C 0.744 176.647 176.094 -0.318 0.000 1.014 103 V CA 0.094 62.341 62.300 -0.089 0.000 0.838 103 V CB 0.411 32.235 31.823 0.002 0.000 1.018 103 V HN 1.045 nan 8.190 nan 0.000 0.432 104 G N 7.257 115.901 108.800 -0.260 0.000 2.583 104 G HA2 -0.210 3.753 3.960 0.005 0.000 0.292 104 G HA3 -0.210 3.753 3.960 0.005 0.000 0.292 104 G C -1.010 173.607 174.900 -0.471 0.000 1.203 104 G CA 0.429 45.288 45.100 -0.402 0.000 0.987 104 G HN 0.589 nan 8.290 nan 0.000 0.554 105 P HA 0.206 nan 4.420 nan 0.000 0.255 105 P C 0.617 177.549 177.300 -0.613 0.000 1.248 105 P CA 0.807 63.513 63.100 -0.657 0.000 0.807 105 P CB 0.253 31.380 31.700 -0.955 0.000 1.150 106 M N 0.141 119.388 119.600 -0.589 0.000 2.598 106 M HA 0.402 4.884 4.480 0.005 0.000 0.317 106 M C -0.967 175.258 176.300 -0.125 0.000 1.179 106 M CA -0.686 54.443 55.300 -0.285 0.000 0.936 106 M CB 2.478 34.950 32.600 -0.212 0.000 1.713 106 M HN -0.375 nan 8.290 nan 0.000 0.460 107 K N 2.693 123.078 120.400 -0.026 0.000 2.265 107 K HA 0.530 4.853 4.320 0.005 0.000 0.267 107 K C -1.486 175.162 176.600 0.080 0.000 0.994 107 K CA -0.695 55.612 56.287 0.033 0.000 0.860 107 K CB 2.003 34.534 32.500 0.051 0.000 1.099 107 K HN 0.457 nan 8.250 nan 0.000 0.448 108 V N 4.450 124.420 119.914 0.094 0.000 2.370 108 V HA 0.247 4.370 4.120 0.005 0.000 0.279 108 V C -0.638 175.535 176.094 0.132 0.000 1.029 108 V CA -0.707 61.654 62.300 0.102 0.000 0.870 108 V CB 0.523 32.386 31.823 0.066 0.000 0.984 108 V HN 0.560 nan 8.190 nan 0.000 0.451 109 F N 5.852 125.781 119.950 -0.035 0.000 2.391 109 F HA 0.546 5.078 4.527 0.008 0.000 0.359 109 F C 0.016 175.705 175.800 -0.184 0.000 1.122 109 F CA -0.620 57.326 58.000 -0.091 0.000 1.120 109 F CB 1.281 40.253 39.000 -0.046 0.000 1.142 109 F HN 0.250 nan 8.300 nan 0.000 0.483 110 V N 6.006 125.317 119.914 -1.005 0.000 2.348 110 V HA 0.224 4.347 4.120 0.005 0.000 0.270 110 V C 0.342 175.642 176.094 -1.324 0.000 1.037 110 V CA -0.552 61.128 62.300 -1.033 0.000 0.872 110 V CB 0.958 32.010 31.823 -1.284 0.000 1.002 110 V HN 0.866 nan 8.190 nan 0.000 0.464 111 T N 1.837 115.903 114.554 -0.813 0.000 2.868 111 T HA 0.220 4.573 4.350 0.005 0.000 0.292 111 T C 1.180 175.599 174.700 -0.468 0.000 1.028 111 T CA -0.468 61.298 62.100 -0.557 0.000 1.059 111 T CB 0.843 69.644 68.868 -0.111 0.000 0.991 111 T HN 0.786 nan 8.240 nan 0.000 0.531 112 K N 0.669 120.832 120.400 -0.396 0.000 2.280 112 K HA -0.193 4.130 4.320 0.005 0.000 0.202 112 K C 1.310 177.708 176.600 -0.336 0.000 1.047 112 K CA 1.670 57.739 56.287 -0.363 0.000 0.942 112 K CB -0.601 31.758 32.500 -0.236 0.000 0.739 112 K HN 0.818 nan 8.250 nan 0.000 0.457 113 H N 0.295 119.324 119.070 -0.069 0.000 2.551 113 H HA 0.178 4.737 4.556 0.004 0.000 0.266 113 H C 0.835 176.122 175.328 -0.068 0.000 0.977 113 H CA 0.425 56.448 56.048 -0.043 0.000 1.163 113 H CB 0.165 29.913 29.762 -0.025 0.000 1.381 113 H HN 0.058 nan 8.280 nan 0.000 0.581 114 L N 0.398 121.588 121.223 -0.055 0.000 2.928 114 L HA 0.309 4.652 4.340 0.005 0.000 0.246 114 L C -0.384 176.420 176.870 -0.111 0.000 1.239 114 L CA -0.068 54.724 54.840 -0.080 0.000 1.035 114 L CB 0.133 42.119 42.059 -0.121 0.000 1.360 114 L HN 0.213 nan 8.230 nan 0.000 0.529 115 M N -0.499 119.042 119.600 -0.098 0.000 2.662 115 M HA 0.494 4.976 4.480 0.005 0.000 0.310 115 M C -2.461 173.832 176.300 -0.012 0.000 1.204 115 M CA -1.830 53.429 55.300 -0.069 0.000 0.891 115 M CB 1.955 34.493 32.600 -0.103 0.000 1.732 115 M HN -0.269 nan 8.290 nan 0.000 0.467 116 P HA 0.013 nan 4.420 nan 0.000 0.267 116 P C -0.237 177.086 177.300 0.037 0.000 1.200 116 P CA 0.182 63.295 63.100 0.021 0.000 0.772 116 P CB 0.441 32.156 31.700 0.025 0.000 0.855 117 Q N 1.386 121.208 119.800 0.037 0.000 2.226 117 Q HA -0.165 4.178 4.340 0.005 0.000 0.204 117 Q C 1.180 177.215 176.000 0.058 0.000 0.975 117 Q CA 1.323 57.156 55.803 0.049 0.000 0.866 117 Q CB -0.172 28.592 28.738 0.043 0.000 0.915 117 Q HN 0.623 nan 8.270 nan 0.000 0.440 118 D N 0.018 120.448 120.400 0.051 0.000 2.312 118 D HA -0.100 4.543 4.640 0.005 0.000 0.211 118 D C 0.535 176.881 176.300 0.076 0.000 0.964 118 D CA 0.347 54.378 54.000 0.052 0.000 0.877 118 D CB -0.011 40.811 40.800 0.036 0.000 0.924 118 D HN 0.209 nan 8.370 nan 0.000 0.515 119 L N 2.078 123.362 121.223 0.103 0.000 2.315 119 L HA 0.189 4.532 4.340 0.005 0.000 0.283 119 L C 0.087 177.109 176.870 0.253 0.000 1.089 119 L CA 0.041 54.984 54.840 0.171 0.000 0.833 119 L CB 0.847 43.012 42.059 0.177 0.000 1.170 119 L HN 0.036 nan 8.230 nan 0.000 0.442 120 T N 0.233 114.920 114.554 0.223 0.000 2.893 120 T HA 0.350 4.703 4.350 0.005 0.000 0.293 120 T C -0.466 174.235 174.700 0.001 0.000 1.027 120 T CA -0.722 61.484 62.100 0.177 0.000 0.988 120 T CB 1.621 70.538 68.868 0.081 0.000 1.043 120 T HN 0.173 nan 8.240 nan 0.000 0.461 121 F N 3.226 122.935 119.950 -0.401 0.000 2.578 121 F HA 0.301 4.830 4.527 0.003 0.000 0.376 121 F C 0.679 176.268 175.800 -0.352 0.000 1.085 121 F CA -0.596 56.939 58.000 -0.775 0.000 1.260 121 F CB 0.423 39.011 39.000 -0.686 0.000 1.095 121 F HN 0.726 nan 8.300 nan 0.000 0.573 122 N N 5.289 123.404 118.700 -0.975 0.000 2.949 122 N HA 0.223 4.966 4.740 0.005 0.000 0.243 122 N C 0.339 175.189 175.510 -1.100 0.000 1.113 122 N CA 0.234 52.847 53.050 -0.729 0.000 0.980 122 N CB 0.753 38.973 38.487 -0.445 0.000 1.256 122 N HN 0.733 nan 8.380 nan 0.000 0.508 123 A N 1.641 123.882 122.820 -0.965 0.000 2.259 123 A HA 0.073 4.396 4.320 0.005 0.000 0.212 123 A C 1.546 178.939 177.584 -0.318 0.000 1.178 123 A CA 1.064 52.724 52.037 -0.627 0.000 0.734 123 A CB -0.281 18.670 19.000 -0.081 0.000 0.774 123 A HN 0.583 nan 8.150 nan 0.000 0.481 124 G N -0.751 107.860 108.800 -0.314 0.000 3.159 124 G HA2 0.318 4.281 3.960 0.005 0.000 0.232 124 G HA3 0.318 4.281 3.960 0.005 0.000 0.232 124 G C 0.649 175.449 174.900 -0.167 0.000 1.116 124 G CA 0.716 45.707 45.100 -0.182 0.000 0.767 124 G HN 0.647 nan 8.290 nan 0.000 0.547 125 S N -0.616 114.949 115.700 -0.224 0.000 2.687 125 S HA 0.570 5.043 4.470 0.005 0.000 0.283 125 S C -0.597 173.937 174.600 -0.110 0.000 1.170 125 S CA -0.883 57.223 58.200 -0.157 0.000 1.008 125 S CB 2.135 65.231 63.200 -0.174 0.000 1.026 125 S HN 0.195 nan 8.310 nan 0.000 0.541 126 N N 1.131 119.790 118.700 -0.069 0.000 2.519 126 N HA 0.350 5.093 4.740 0.005 0.000 0.291 126 N C -2.806 172.689 175.510 -0.025 0.000 1.107 126 N CA -1.202 51.827 53.050 -0.036 0.000 0.904 126 N CB 1.235 39.707 38.487 -0.025 0.000 1.500 126 N HN 0.684 nan 8.380 nan 0.000 0.510 127 P HA 0.289 nan 4.420 nan 0.000 0.271 127 P C -2.829 174.470 177.300 -0.001 0.000 1.233 127 P CA -0.760 62.344 63.100 0.007 0.000 0.789 127 P CB -0.182 31.530 31.700 0.020 0.000 0.951 128 P HA 0.076 nan 4.420 nan 0.000 0.267 128 P C -0.288 177.052 177.300 0.066 0.000 1.200 128 P CA 0.368 63.504 63.100 0.059 0.000 0.772 128 P CB 0.336 32.212 31.700 0.292 0.000 0.855 129 S N 0.458 116.126 115.700 -0.053 0.000 2.615 129 S HA 0.620 5.093 4.470 0.005 0.000 0.269 129 S C -1.773 172.789 174.600 -0.062 0.000 1.161 129 S CA -0.756 57.456 58.200 0.019 0.000 0.817 129 S CB 0.756 63.932 63.200 -0.039 0.000 1.131 129 S HN 0.224 nan 8.310 nan 0.000 0.467 130 Y N 1.205 121.538 120.300 0.054 0.000 2.429 130 Y HA 0.676 5.228 4.550 0.004 0.000 0.342 130 Y C 0.209 176.113 175.900 0.007 0.000 1.004 130 Y CA -0.318 57.835 58.100 0.089 0.000 1.075 130 Y CB 2.152 40.704 38.460 0.152 0.000 1.214 130 Y HN 0.918 nan 8.280 nan 0.000 0.455 131 Q N 0.469 120.341 119.800 0.120 0.000 2.534 131 Q HA 0.797 5.140 4.340 0.005 0.000 0.290 131 Q C -1.369 174.668 176.000 0.061 0.000 0.991 131 Q CA -1.083 54.756 55.803 0.060 0.000 0.783 131 Q CB 2.640 31.377 28.738 -0.002 0.000 1.470 131 Q HN 0.540 nan 8.270 nan 0.000 0.406 132 S N -0.458 115.267 115.700 0.041 0.000 3.132 132 S HA 0.416 4.889 4.470 0.005 0.000 0.322 132 S C 0.146 174.756 174.600 0.016 0.000 1.124 132 S CA 0.021 58.242 58.200 0.035 0.000 0.906 132 S CB 1.232 64.457 63.200 0.041 0.000 1.349 132 S HN 0.599 nan 8.310 nan 0.000 0.686 133 S N 0.936 116.645 115.700 0.014 0.000 2.515 133 S HA 0.030 4.503 4.470 0.005 0.000 0.231 133 S C 1.210 175.813 174.600 0.005 0.000 0.987 133 S CA 1.248 59.452 58.200 0.007 0.000 0.936 133 S CB -0.337 62.867 63.200 0.007 0.000 0.766 133 S HN 0.689 nan 8.310 nan 0.000 0.528 134 E N -0.102 120.102 120.200 0.007 0.000 2.940 134 E HA 0.184 4.537 4.350 0.005 0.000 0.203 134 E C -0.559 176.043 176.600 0.003 0.000 0.995 134 E CA -0.280 56.123 56.400 0.004 0.000 1.396 134 E CB 0.067 29.770 29.700 0.005 0.000 1.310 134 E HN 0.120 nan 8.360 nan 0.000 0.613 135 D N 1.259 121.664 120.400 0.007 0.000 2.294 135 D HA 0.390 5.033 4.640 0.005 0.000 0.250 135 D C -0.840 175.462 176.300 0.003 0.000 1.058 135 D CA -0.349 53.653 54.000 0.003 0.000 0.950 135 D CB 2.758 43.562 40.800 0.005 0.000 1.158 135 D HN -0.075 nan 8.370 nan 0.000 0.453 136 V N 2.803 122.712 119.914 -0.009 0.000 2.419 136 V HA 0.278 4.401 4.120 0.005 0.000 0.287 136 V C -0.028 176.046 176.094 -0.034 0.000 1.017 136 V CA -0.563 61.729 62.300 -0.013 0.000 0.844 136 V CB 1.270 33.080 31.823 -0.022 0.000 1.011 136 V HN 0.361 nan 8.190 nan 0.000 0.429 137 I N 4.594 125.141 120.570 -0.037 0.000 2.304 137 I HA 0.544 4.717 4.170 0.005 0.000 0.291 137 I C 0.403 176.456 176.117 -0.105 0.000 1.018 137 I CA 0.431 61.651 61.300 -0.134 0.000 1.260 137 I CB 1.590 39.422 38.000 -0.280 0.000 1.390 137 I HN 0.643 nan 8.210 nan 0.000 0.475 138 T N 5.954 120.442 114.554 -0.110 0.000 2.647 138 T HA 0.521 4.874 4.350 0.005 0.000 0.295 138 T C -0.264 174.404 174.700 -0.053 0.000 1.126 138 T CA -0.635 61.435 62.100 -0.050 0.000 1.040 138 T CB 0.956 69.810 68.868 -0.022 0.000 1.472 138 T HN 0.263 nan 8.240 nan 0.000 0.500 139 I N 2.554 123.121 120.570 -0.006 0.000 2.826 139 I HA 0.044 4.217 4.170 0.005 0.000 0.295 139 I C 1.058 177.169 176.117 -0.010 0.000 1.213 139 I CA 0.690 61.994 61.300 0.006 0.000 1.436 139 I CB 0.220 38.236 38.000 0.026 0.000 1.348 139 I HN 0.861 nan 8.210 nan 0.000 0.570 140 K N 1.646 122.040 120.400 -0.009 0.000 3.548 140 K HA -0.138 4.185 4.320 0.005 0.000 0.296 140 K C 0.199 176.785 176.600 -0.024 0.000 1.324 140 K CA 0.459 56.739 56.287 -0.012 0.000 0.976 140 K CB -1.251 31.244 32.500 -0.009 0.000 1.294 140 K HN 0.626 nan 8.250 nan 0.000 0.464 141 S N 1.708 117.380 115.700 -0.046 0.000 2.562 141 S HA 0.165 4.638 4.470 0.005 0.000 0.281 141 S C 0.317 174.890 174.600 -0.045 0.000 1.333 141 S CA -0.387 57.777 58.200 -0.060 0.000 1.052 141 S CB 0.639 63.772 63.200 -0.112 0.000 0.884 141 S HN 0.086 nan 8.310 nan 0.000 0.506 142 R N 2.146 122.630 120.500 -0.027 0.000 2.349 142 R HA 0.551 4.894 4.340 0.005 0.000 0.299 142 R C -0.321 175.977 176.300 -0.003 0.000 1.027 142 R CA -0.275 55.821 56.100 -0.007 0.000 0.958 142 R CB 0.496 30.796 30.300 -0.000 0.000 1.047 142 R HN 0.653 nan 8.270 nan 0.000 0.468 143 I N 1.022 121.605 120.570 0.020 0.000 2.752 143 I HA 0.322 4.495 4.170 0.005 0.000 0.295 143 I C -0.849 175.307 176.117 0.066 0.000 1.219 143 I CA -0.986 60.338 61.300 0.040 0.000 1.030 143 I CB 2.540 40.568 38.000 0.048 0.000 1.259 143 I HN 0.444 nan 8.210 nan 0.000 0.423 144 R N 6.519 127.060 120.500 0.068 0.000 2.207 144 R HA 0.671 5.013 4.340 0.005 0.000 0.334 144 R C -1.351 174.997 176.300 0.079 0.000 1.013 144 R CA -0.429 55.714 56.100 0.072 0.000 0.858 144 R CB 1.195 31.537 30.300 0.070 0.000 1.094 144 R HN 0.485 nan 8.270 nan 0.000 0.457 145 V N 0.622 120.580 119.914 0.075 0.000 3.074 145 V HA 0.622 4.745 4.120 0.005 0.000 0.314 145 V C -1.128 174.995 176.094 0.049 0.000 1.117 145 V CA -1.080 61.255 62.300 0.059 0.000 1.014 145 V CB 1.969 33.822 31.823 0.051 0.000 1.057 145 V HN 0.767 nan 8.190 nan 0.000 0.438 146 K N 2.485 122.904 120.400 0.031 0.000 2.274 146 K HA 0.600 4.923 4.320 0.005 0.000 0.262 146 K C -0.933 175.681 176.600 0.023 0.000 0.961 146 K CA -0.821 55.486 56.287 0.034 0.000 0.833 146 K CB 1.545 34.064 32.500 0.032 0.000 1.102 146 K HN 0.830 nan 8.250 nan 0.000 0.436 147 I N 5.143 125.735 120.570 0.037 0.000 2.406 147 I HA -0.022 4.151 4.170 0.005 0.000 0.293 147 I C 1.159 177.295 176.117 0.032 0.000 1.101 147 I CA -0.097 61.224 61.300 0.034 0.000 1.334 147 I CB 0.843 38.871 38.000 0.046 0.000 1.421 147 I HN 0.677 nan 8.210 nan 0.000 0.513 148 E N 4.643 124.853 120.200 0.018 0.000 2.230 148 E HA 0.132 4.485 4.350 0.005 0.000 0.192 148 E C 0.844 177.458 176.600 0.024 0.000 0.987 148 E CA 0.185 56.594 56.400 0.016 0.000 0.841 148 E CB 0.537 30.238 29.700 0.000 0.000 0.783 148 E HN 0.805 nan 8.360 nan 0.000 0.481 149 G N -0.432 108.385 108.800 0.028 0.000 2.732 149 G HA2 0.399 4.362 3.960 0.005 0.000 0.296 149 G HA3 0.399 4.362 3.960 0.005 0.000 0.296 149 G C -1.302 173.622 174.900 0.039 0.000 1.448 149 G CA -0.588 44.532 45.100 0.032 0.000 0.911 149 G HN 0.040 nan 8.290 nan 0.000 0.528 150 C N 1.161 120.481 119.300 0.034 0.000 2.396 150 C HA 0.665 5.127 4.460 0.005 0.000 0.321 150 C C 0.138 175.151 174.990 0.038 0.000 1.233 150 C CA -0.552 58.484 59.018 0.031 0.000 1.440 150 C CB 0.174 27.905 27.740 -0.015 0.000 2.110 150 C HN 0.606 nan 8.230 nan 0.000 0.473 151 I N 3.477 124.090 120.570 0.072 0.000 2.330 151 I HA 0.319 4.492 4.170 0.005 0.000 0.289 151 I C 0.359 176.541 176.117 0.108 0.000 1.001 151 I CA 0.351 61.681 61.300 0.051 0.000 1.193 151 I CB 1.363 39.356 38.000 -0.010 0.000 1.345 151 I HN 0.766 nan 8.210 nan 0.000 0.461 152 S N 6.318 122.049 115.700 0.051 0.000 2.422 152 S HA 0.492 4.965 4.470 0.005 0.000 0.308 152 S C -0.357 174.268 174.600 0.042 0.000 1.097 152 S CA -0.928 57.301 58.200 0.048 0.000 1.099 152 S CB 1.426 64.627 63.200 0.001 0.000 0.976 152 S HN 0.463 nan 8.310 nan 0.000 0.471 153 Q N 2.179 122.026 119.800 0.078 0.000 2.166 153 Q HA 0.387 4.730 4.340 0.005 0.000 0.226 153 Q C 1.566 177.577 176.000 0.019 0.000 0.989 153 Q CA -0.788 55.046 55.803 0.052 0.000 0.966 153 Q CB 1.105 29.914 28.738 0.119 0.000 1.173 153 Q HN 0.555 nan 8.270 nan 0.000 0.509 154 V N 0.747 120.667 119.914 0.010 0.000 2.287 154 V HA -0.222 3.901 4.120 0.005 0.000 0.248 154 V C 1.488 177.573 176.094 -0.016 0.000 1.053 154 V CA 2.519 64.818 62.300 -0.001 0.000 1.027 154 V CB -0.413 31.410 31.823 0.001 0.000 0.646 154 V HN 0.855 nan 8.190 nan 0.000 0.447 155 S N -0.979 114.708 115.700 -0.020 0.000 2.661 155 S HA 0.497 4.970 4.470 0.005 0.000 0.245 155 S C -0.032 174.508 174.600 -0.100 0.000 1.117 155 S CA 0.136 58.304 58.200 -0.053 0.000 1.091 155 S CB 0.356 63.535 63.200 -0.034 0.000 0.887 155 S HN 0.711 nan 8.310 nan 0.000 0.491 156 S N 0.313 115.948 115.700 -0.108 0.000 2.578 156 S HA 0.718 5.191 4.470 0.005 0.000 0.272 156 S C -1.326 173.160 174.600 -0.189 0.000 1.145 156 S CA -1.024 57.054 58.200 -0.204 0.000 0.835 156 S CB 0.623 63.738 63.200 -0.142 0.000 1.104 156 S HN 0.345 nan 8.310 nan 0.000 0.458 157 I N 1.649 122.019 120.570 -0.335 0.000 2.545 157 I HA 0.514 4.687 4.170 0.005 0.000 0.292 157 I C -1.297 174.639 176.117 -0.302 0.000 1.040 157 I CA -0.682 60.515 61.300 -0.170 0.000 1.068 157 I CB 2.162 40.087 38.000 -0.124 0.000 1.251 157 I HN 0.727 nan 8.210 nan 0.000 0.424 158 H N 3.548 122.622 119.070 0.006 0.000 2.538 158 H HA 0.783 5.341 4.556 0.003 0.000 0.353 158 H C -0.612 174.737 175.328 0.035 0.000 1.109 158 H CA -0.687 55.379 56.048 0.029 0.000 1.192 158 H CB 1.947 31.714 29.762 0.010 0.000 1.555 158 H HN 0.684 nan 8.280 nan 0.000 0.518 159 A N 3.423 126.332 122.820 0.148 0.000 2.355 159 A HA 0.643 4.966 4.320 0.005 0.000 0.317 159 A C -1.073 176.582 177.584 0.118 0.000 1.094 159 A CA -0.651 51.451 52.037 0.108 0.000 0.764 159 A CB 0.803 19.855 19.000 0.087 0.000 1.230 159 A HN 0.555 nan 8.150 nan 0.000 0.448 160 I N 2.072 122.692 120.570 0.083 0.000 2.433 160 I HA 0.596 4.769 4.170 0.005 0.000 0.292 160 I C 0.665 176.783 176.117 0.001 0.000 1.001 160 I CA -0.059 61.279 61.300 0.063 0.000 1.119 160 I CB 1.255 39.292 38.000 0.062 0.000 1.289 160 I HN 0.780 nan 8.210 nan 0.000 0.438 161 G N 3.145 111.903 108.800 -0.070 0.000 2.714 161 G HA2 0.656 4.619 3.960 0.005 0.000 0.292 161 G HA3 0.656 4.619 3.960 0.005 0.000 0.292 161 G C -1.317 173.496 174.900 -0.146 0.000 1.308 161 G CA -0.465 44.583 45.100 -0.086 0.000 0.964 161 G HN 0.554 nan 8.290 nan 0.000 0.484 162 S N -1.506 114.137 115.700 -0.096 0.000 2.569 162 S HA 0.592 5.065 4.470 0.005 0.000 0.280 162 S C -0.096 174.474 174.600 -0.050 0.000 1.111 162 S CA -0.638 57.505 58.200 -0.096 0.000 0.887 162 S CB 1.466 64.634 63.200 -0.054 0.000 1.095 162 S HN 1.177 nan 8.310 nan 0.000 0.476 163 I N 0.203 120.748 120.570 -0.042 0.000 3.817 163 I HA 0.494 4.667 4.170 0.005 0.000 0.322 163 I C 0.903 177.023 176.117 0.004 0.000 1.512 163 I CA -0.575 60.731 61.300 0.009 0.000 1.066 163 I CB 0.258 38.293 38.000 0.059 0.000 1.336 163 I HN 0.432 nan 8.210 nan 0.000 0.539 164 K N 1.314 121.707 120.400 -0.012 0.000 2.076 164 K HA 0.063 4.386 4.320 0.005 0.000 0.204 164 K C 0.690 177.283 176.600 -0.012 0.000 1.051 164 K CA 0.841 57.122 56.287 -0.010 0.000 0.949 164 K CB 0.184 32.676 32.500 -0.013 0.000 0.726 164 K HN 0.389 nan 8.250 nan 0.000 0.443 165 E N 1.740 121.936 120.200 -0.007 0.000 2.416 165 E HA -0.004 4.348 4.350 0.005 0.000 0.254 165 E C -0.295 176.284 176.600 -0.036 0.000 1.241 165 E CA 0.122 56.514 56.400 -0.013 0.000 0.969 165 E CB 0.128 29.833 29.700 0.010 0.000 0.999 165 E HN 0.102 nan 8.360 nan 0.000 0.481 166 D N -0.119 120.229 120.400 -0.088 0.000 2.414 166 D HA -0.001 4.642 4.640 0.005 0.000 0.242 166 D C 0.111 176.330 176.300 -0.136 0.000 1.129 166 D CA 0.408 54.254 54.000 -0.256 0.000 0.885 166 D CB 0.232 40.753 40.800 -0.465 0.000 1.198 166 D HN 0.485 nan 8.370 nan 0.000 0.437 167 Y N -1.793 118.515 120.300 0.013 0.000 4.879 167 Y HA -0.273 4.280 4.550 0.004 0.000 0.247 167 Y C 0.243 176.154 175.900 0.018 0.000 0.985 167 Y CA -0.173 57.936 58.100 0.014 0.000 2.000 167 Y CB -1.567 36.901 38.460 0.013 0.000 1.519 167 Y HN 0.320 nan 8.280 nan 0.000 0.613 168 L N -0.439 120.854 121.223 0.117 0.000 2.313 168 L HA 0.878 5.221 4.340 0.005 0.000 0.268 168 L C 0.952 177.863 176.870 0.069 0.000 1.010 168 L CA -0.128 54.765 54.840 0.088 0.000 0.814 168 L CB 1.767 43.863 42.059 0.062 0.000 1.304 168 L HN 0.258 nan 8.230 nan 0.000 0.441 169 G N 0.366 109.209 108.800 0.071 0.000 2.428 169 G HA2 0.050 4.013 3.960 0.005 0.000 0.202 169 G HA3 0.050 4.013 3.960 0.005 0.000 0.202 169 G C -0.554 174.375 174.900 0.048 0.000 1.247 169 G CA -0.396 44.742 45.100 0.063 0.000 1.020 169 G HN 0.949 nan 8.290 nan 0.000 0.529 170 A N -0.218 122.617 122.820 0.025 0.000 2.566 170 A HA 0.505 4.828 4.320 0.005 0.000 0.245 170 A C 0.903 178.499 177.584 0.020 0.000 1.056 170 A CA 0.886 52.928 52.037 0.008 0.000 0.757 170 A CB -0.426 18.571 19.000 -0.005 0.000 0.979 170 A HN 1.041 nan 8.150 nan 0.000 0.508 171 I N 0.000 120.580 120.570 0.016 0.000 2.984 171 I HA 0.000 4.173 4.170 0.005 0.000 0.288 171 I CA 0.000 61.312 61.300 0.020 0.000 1.566 171 I CB 0.000 38.012 38.000 0.020 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494