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 1ni0_1_B DATA FIRST_RESID 3 DATA SEQUENCE HPDLNKLLEL WPHIQEYQDL ALKHGINDIF QDNGGKLLQV LLITGLTVLP DATA SEQUENCE GREGNDAVDN AGQEYELKSI NIDLTKGFST HHHMNPVIIA KFRQVPWIFA DATA SEQUENCE IYRGIAIEAI YRLEPKDLEF YYDKWERKWY SDGHKDINNP KIPVKYVMEH DATA SEQUENCE GTKIYAA 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.329 175.328 0.002 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 4 P HA -0.091 nan 4.420 nan 0.000 0.219 4 P C 0.679 178.007 177.300 0.047 0.000 1.150 4 P CA 1.064 64.202 63.100 0.064 0.000 0.814 4 P CB 0.431 32.160 31.700 0.048 0.000 0.787 5 D N -1.067 119.353 120.400 0.033 0.000 2.224 5 D HA -0.066 4.574 4.640 0.000 0.000 0.205 5 D C 1.811 178.113 176.300 0.004 0.000 0.965 5 D CA 0.539 54.543 54.000 0.007 0.000 0.852 5 D CB -0.661 40.126 40.800 -0.022 0.000 0.947 5 D HN 0.086 nan 8.370 nan 0.000 0.494 6 L N 0.457 121.683 121.223 0.004 0.000 2.093 6 L HA -0.131 4.209 4.340 0.000 0.000 0.208 6 L C 1.396 178.285 176.870 0.032 0.000 1.085 6 L CA 1.241 56.083 54.840 0.003 0.000 0.755 6 L CB -0.138 41.935 42.059 0.024 0.000 0.904 6 L HN 0.052 nan 8.230 nan 0.000 0.435 7 N N -0.344 118.384 118.700 0.046 0.000 2.142 7 N HA -0.250 4.490 4.740 0.000 0.000 0.186 7 N C 1.707 177.250 175.510 0.054 0.000 1.023 7 N CA 1.070 54.149 53.050 0.048 0.000 0.852 7 N CB -0.050 38.465 38.487 0.047 0.000 0.998 7 N HN 0.175 nan 8.380 nan 0.000 0.424 8 K N 0.900 121.331 120.400 0.051 0.000 2.147 8 K HA -0.065 4.256 4.320 0.000 0.000 0.205 8 K C 1.898 178.549 176.600 0.085 0.000 1.049 8 K CA 0.467 56.790 56.287 0.060 0.000 0.936 8 K CB -0.111 32.416 32.500 0.045 0.000 0.722 8 K HN 0.070 nan 8.250 nan 0.000 0.446 9 L N 0.627 121.898 121.223 0.079 0.000 2.042 9 L HA -0.134 4.206 4.340 0.000 0.000 0.210 9 L C 1.851 178.822 176.870 0.168 0.000 1.076 9 L CA 1.535 56.444 54.840 0.116 0.000 0.749 9 L CB -0.496 41.602 42.059 0.065 0.000 0.893 9 L HN 0.231 nan 8.230 nan 0.000 0.432 10 L N -0.409 120.884 121.223 0.116 0.000 2.217 10 L HA -0.113 4.227 4.340 0.000 0.000 0.211 10 L C 2.405 179.371 176.870 0.161 0.000 1.107 10 L CA 1.812 56.731 54.840 0.131 0.000 0.783 10 L CB -0.774 41.325 42.059 0.068 0.000 0.919 10 L HN 0.579 nan 8.230 nan 0.000 0.442 11 E N -0.795 119.487 120.200 0.136 0.000 2.216 11 E HA -0.142 4.208 4.350 0.000 0.000 0.192 11 E C 1.953 178.665 176.600 0.187 0.000 0.988 11 E CA 0.798 57.279 56.400 0.135 0.000 0.834 11 E CB 0.013 29.774 29.700 0.102 0.000 0.772 11 E HN 0.607 nan 8.360 nan 0.000 0.479 12 L N -0.073 121.271 121.223 0.201 0.000 2.354 12 L HA 0.012 4.352 4.340 0.000 0.000 0.212 12 L C 2.382 179.365 176.870 0.188 0.000 1.091 12 L CA 0.042 55.019 54.840 0.228 0.000 0.828 12 L CB -0.479 41.681 42.059 0.167 0.000 0.973 12 L HN 0.347 nan 8.230 nan 0.000 0.461 13 W N 2.954 124.289 121.300 0.058 0.000 2.290 13 W HA -0.221 4.440 4.660 0.000 0.000 0.318 13 W C -0.764 175.739 176.519 -0.028 0.000 1.248 13 W CA 2.123 59.489 57.345 0.035 0.000 1.263 13 W CB -1.315 28.161 29.460 0.025 0.000 1.147 13 W HN 0.114 nan 8.180 nan 0.000 0.494 14 P HA -0.198 nan 4.420 nan 0.000 0.216 14 P C 1.432 178.410 177.300 -0.538 0.000 1.153 14 P CA 2.284 65.142 63.100 -0.403 0.000 0.858 14 P CB -0.478 30.980 31.700 -0.403 0.000 0.789 15 H N -1.247 117.738 119.070 -0.143 0.000 2.395 15 H HA -0.024 4.532 4.556 0.000 0.000 0.299 15 H C 2.001 177.216 175.328 -0.188 0.000 1.070 15 H CA 0.896 56.867 56.048 -0.129 0.000 1.356 15 H CB -0.748 28.958 29.762 -0.095 0.000 1.401 15 H HN 0.084 nan 8.280 nan 0.000 0.524 16 I N 1.143 121.569 120.570 -0.240 0.000 2.127 16 I HA -0.252 3.918 4.170 0.000 0.000 0.241 16 I C 2.605 178.468 176.117 -0.423 0.000 1.075 16 I CA 1.261 62.375 61.300 -0.309 0.000 1.334 16 I CB -1.039 36.675 38.000 -0.477 0.000 1.040 16 I HN 0.199 nan 8.210 nan 0.000 0.405 17 Q N 1.089 120.457 119.800 -0.720 0.000 2.124 17 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 17 Q C 2.180 178.037 176.000 -0.238 0.000 0.977 17 Q CA 1.805 57.301 55.803 -0.512 0.000 0.850 17 Q CB -0.247 28.183 28.738 -0.515 0.000 0.901 17 Q HN 0.495 nan 8.270 nan 0.000 0.429 18 E N -1.339 118.752 120.200 -0.183 0.000 2.051 18 E HA -0.234 4.116 4.350 0.000 0.000 0.192 18 E C 1.673 178.260 176.600 -0.022 0.000 0.991 18 E CA 1.130 57.486 56.400 -0.075 0.000 0.799 18 E CB -0.298 29.384 29.700 -0.031 0.000 0.748 18 E HN 0.479 nan 8.360 nan 0.000 0.449 19 Y N 1.612 121.819 120.300 -0.154 0.000 2.114 19 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 19 Y C 2.491 178.283 175.900 -0.180 0.000 1.165 19 Y CA 2.339 60.349 58.100 -0.149 0.000 1.148 19 Y CB -0.641 37.729 38.460 -0.149 0.000 0.972 19 Y HN 0.149 nan 8.280 nan 0.000 0.504 20 Q N 0.524 120.212 119.800 -0.187 0.000 2.096 20 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 20 Q C 1.689 177.572 176.000 -0.194 0.000 0.982 20 Q CA 2.361 58.007 55.803 -0.262 0.000 0.850 20 Q CB -0.590 27.997 28.738 -0.250 0.000 0.901 20 Q HN 0.460 nan 8.270 nan 0.000 0.422 21 D N -0.272 120.047 120.400 -0.136 0.000 2.117 21 D HA -0.126 4.514 4.640 0.000 0.000 0.197 21 D C 1.919 178.172 176.300 -0.077 0.000 0.987 21 D CA 1.062 55.010 54.000 -0.087 0.000 0.829 21 D CB -0.159 40.606 40.800 -0.058 0.000 0.961 21 D HN 0.314 nan 8.370 nan 0.000 0.460 22 L N 0.624 121.787 121.223 -0.100 0.000 2.083 22 L HA -0.145 4.195 4.340 0.000 0.000 0.209 22 L C 2.517 179.336 176.870 -0.084 0.000 1.083 22 L CA 0.938 55.741 54.840 -0.061 0.000 0.752 22 L CB -0.350 41.633 42.059 -0.128 0.000 0.899 22 L HN -0.026 nan 8.230 nan 0.000 0.433 23 A N 0.295 122.967 122.820 -0.247 0.000 1.865 23 A HA -0.223 4.097 4.320 0.000 0.000 0.217 23 A C 2.247 179.775 177.584 -0.094 0.000 1.191 23 A CA 1.650 53.543 52.037 -0.239 0.000 0.623 23 A CB -0.815 17.997 19.000 -0.312 0.000 0.826 23 A HN 0.336 nan 8.150 nan 0.000 0.444 24 L N -0.817 120.354 121.223 -0.086 0.000 1.989 24 L HA -0.216 4.124 4.340 0.000 0.000 0.211 24 L C 2.355 179.208 176.870 -0.029 0.000 1.071 24 L CA 1.569 56.377 54.840 -0.053 0.000 0.749 24 L CB -0.389 41.639 42.059 -0.052 0.000 0.890 24 L HN 0.194 nan 8.230 nan 0.000 0.431 25 K N -0.881 119.509 120.400 -0.015 0.000 2.360 25 K HA -0.110 4.210 4.320 0.000 0.000 0.201 25 K C 1.532 178.067 176.600 -0.109 0.000 1.046 25 K CA 1.167 57.422 56.287 -0.053 0.000 0.945 25 K CB -0.563 31.903 32.500 -0.057 0.000 0.750 25 K HN 0.502 nan 8.250 nan 0.000 0.464 26 H N -1.301 117.713 119.070 -0.093 0.000 2.594 26 H HA 0.174 4.730 4.556 0.000 0.000 0.279 26 H C 0.693 175.971 175.328 -0.083 0.000 1.042 26 H CA 0.499 56.493 56.048 -0.089 0.000 1.177 26 H CB 0.796 30.492 29.762 -0.111 0.000 1.524 26 H HN 0.344 nan 8.280 nan 0.000 0.537 27 G N 1.412 110.220 108.800 0.013 0.000 2.176 27 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 27 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 27 G C 0.059 174.943 174.900 -0.027 0.000 0.979 27 G CA -0.220 44.872 45.100 -0.014 0.000 0.641 27 G HN 0.167 nan 8.290 nan 0.000 0.530 28 I N 1.927 122.471 120.570 -0.042 0.000 2.325 28 I HA 0.206 4.376 4.170 0.000 0.000 0.291 28 I C 1.402 177.475 176.117 -0.074 0.000 1.019 28 I CA -0.688 60.571 61.300 -0.069 0.000 1.302 28 I CB 1.056 38.988 38.000 -0.114 0.000 1.401 28 I HN 0.208 nan 8.210 nan 0.000 0.485 29 N N 4.126 122.791 118.700 -0.058 0.000 2.270 29 N HA -0.103 4.637 4.740 0.000 0.000 0.181 29 N C -0.136 175.334 175.510 -0.067 0.000 1.016 29 N CA 1.031 54.050 53.050 -0.051 0.000 0.870 29 N CB 0.547 39.016 38.487 -0.031 0.000 0.979 29 N HN 0.621 nan 8.380 nan 0.000 0.431 30 D N -0.394 119.957 120.400 -0.080 0.000 2.891 30 D HA 0.100 4.740 4.640 0.000 0.000 0.224 30 D C 1.190 177.402 176.300 -0.146 0.000 1.321 30 D CA -0.454 53.485 54.000 -0.102 0.000 0.929 30 D CB 1.386 42.169 40.800 -0.029 0.000 1.551 30 D HN 0.153 nan 8.370 nan 0.000 0.574 31 I N -0.393 119.997 120.570 -0.300 0.000 2.614 31 I HA 0.012 4.183 4.170 0.000 0.000 0.258 31 I C 0.660 176.676 176.117 -0.168 0.000 1.189 31 I CA 0.713 61.823 61.300 -0.317 0.000 1.462 31 I CB -0.289 37.427 38.000 -0.474 0.000 1.092 31 I HN 0.054 nan 8.210 nan 0.000 0.442 32 F N 2.002 121.970 119.950 0.030 0.000 2.660 32 F HA 0.443 4.970 4.527 0.000 0.000 0.297 32 F C 0.395 176.207 175.800 0.020 0.000 1.132 32 F CA -0.594 57.427 58.000 0.035 0.000 1.372 32 F CB -0.617 38.415 39.000 0.054 0.000 1.003 32 F HN 0.194 nan 8.300 nan 0.000 0.524 33 Q N -0.448 119.433 119.800 0.135 0.000 2.345 33 Q HA 0.256 4.596 4.340 0.000 0.000 0.275 33 Q C -0.739 175.282 176.000 0.036 0.000 1.063 33 Q CA -0.844 55.007 55.803 0.079 0.000 0.819 33 Q CB 2.426 31.201 28.738 0.061 0.000 1.356 33 Q HN 0.098 nan 8.270 nan 0.000 0.418 34 D N 1.466 121.881 120.400 0.025 0.000 2.837 34 D HA -0.231 4.410 4.640 0.000 0.000 0.230 34 D C -0.447 175.849 176.300 -0.007 0.000 1.152 34 D CA 1.450 55.453 54.000 0.004 0.000 0.736 34 D CB -1.343 39.455 40.800 -0.004 0.000 1.084 34 D HN 0.994 nan 8.370 nan 0.000 0.429 35 N N -2.415 116.288 118.700 0.004 0.000 2.753 35 N HA -0.258 4.482 4.740 0.000 0.000 0.251 35 N C 1.475 176.973 175.510 -0.020 0.000 1.097 35 N CA 0.770 53.812 53.050 -0.014 0.000 0.786 35 N CB -1.060 37.393 38.487 -0.056 0.000 1.137 35 N HN 0.521 nan 8.380 nan 0.000 0.566 36 G N 0.365 109.155 108.800 -0.018 0.000 2.599 36 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 36 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 36 G C 1.573 176.436 174.900 -0.062 0.000 1.193 36 G CA 1.362 46.429 45.100 -0.055 0.000 0.778 36 G HN 0.504 nan 8.290 nan 0.000 0.589 37 G N 0.099 108.890 108.800 -0.015 0.000 2.479 37 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 37 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 37 G C 1.656 176.655 174.900 0.165 0.000 1.115 37 G CA 1.415 46.574 45.100 0.099 0.000 0.757 37 G HN 0.556 nan 8.290 nan 0.000 0.560 38 K N -0.355 120.089 120.400 0.073 0.000 2.067 38 K HA 0.091 4.411 4.320 0.000 0.000 0.203 38 K C 2.179 178.817 176.600 0.064 0.000 1.048 38 K CA 0.258 56.576 56.287 0.052 0.000 0.954 38 K CB -0.170 32.284 32.500 -0.077 0.000 0.737 38 K HN 0.148 nan 8.250 nan 0.000 0.444 39 L N 1.855 123.079 121.223 0.002 0.000 2.275 39 L HA -0.104 4.237 4.340 0.000 0.000 0.215 39 L C 2.222 179.101 176.870 0.016 0.000 1.119 39 L CA 0.914 55.778 54.840 0.040 0.000 0.790 39 L CB -1.083 40.970 42.059 -0.010 0.000 0.919 39 L HN 0.270 nan 8.230 nan 0.000 0.443 40 L N -0.455 120.735 121.223 -0.054 0.000 2.141 40 L HA -0.192 4.148 4.340 0.000 0.000 0.209 40 L C 2.435 179.231 176.870 -0.123 0.000 1.094 40 L CA 1.473 56.208 54.840 -0.176 0.000 0.763 40 L CB -0.463 41.363 42.059 -0.388 0.000 0.908 40 L HN 0.318 nan 8.230 nan 0.000 0.437 41 Q N -1.077 118.740 119.800 0.028 0.000 2.077 41 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 41 Q C 2.176 178.107 176.000 -0.115 0.000 0.989 41 Q CA 2.323 58.130 55.803 0.006 0.000 0.853 41 Q CB -0.441 28.338 28.738 0.068 0.000 0.907 41 Q HN 0.482 nan 8.270 nan 0.000 0.418 42 V N 0.999 120.867 119.914 -0.077 0.000 2.343 42 V HA -0.255 3.865 4.120 0.000 0.000 0.247 42 V C 2.189 178.200 176.094 -0.139 0.000 1.051 42 V CA 1.523 63.745 62.300 -0.129 0.000 1.036 42 V CB -0.531 31.265 31.823 -0.046 0.000 0.654 42 V HN 0.357 nan 8.190 nan 0.000 0.451 43 L N -0.830 120.313 121.223 -0.133 0.000 2.042 43 L HA -0.202 4.138 4.340 0.000 0.000 0.210 43 L C 2.404 179.158 176.870 -0.193 0.000 1.076 43 L CA 1.547 56.306 54.840 -0.134 0.000 0.749 43 L CB -0.530 41.437 42.059 -0.152 0.000 0.893 43 L HN 0.312 nan 8.230 nan 0.000 0.432 44 L N -0.583 120.455 121.223 -0.309 0.000 2.056 44 L HA -0.198 4.143 4.340 0.000 0.000 0.207 44 L C 2.458 179.254 176.870 -0.122 0.000 1.078 44 L CA 1.229 55.919 54.840 -0.251 0.000 0.749 44 L CB -0.303 41.622 42.059 -0.223 0.000 0.901 44 L HN 0.198 nan 8.230 nan 0.000 0.433 45 I N -1.038 119.432 120.570 -0.166 0.000 2.252 45 I HA -0.254 3.916 4.170 0.000 0.000 0.245 45 I C 2.563 178.613 176.117 -0.112 0.000 1.102 45 I CA 1.443 62.640 61.300 -0.172 0.000 1.385 45 I CB -0.360 37.431 38.000 -0.349 0.000 1.064 45 I HN 0.195 nan 8.210 nan 0.000 0.414 46 T N -0.593 113.888 114.554 -0.123 0.000 2.896 46 T HA 0.043 4.393 4.350 0.000 0.000 0.263 46 T C 1.387 176.045 174.700 -0.069 0.000 1.050 46 T CA 1.355 63.391 62.100 -0.107 0.000 1.140 46 T CB -0.124 68.658 68.868 -0.143 0.000 0.877 46 T HN 0.670 nan 8.240 nan 0.000 0.457 47 G N 0.685 109.479 108.800 -0.009 0.000 2.141 47 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 47 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 47 G C 0.043 174.962 174.900 0.032 0.000 0.982 47 G CA 0.187 45.319 45.100 0.053 0.000 0.662 47 G HN 0.528 nan 8.290 nan 0.000 0.527 48 L N 0.274 121.506 121.223 0.015 0.000 2.439 48 L HA 0.717 5.058 4.340 0.000 0.000 0.259 48 L C 0.610 177.519 176.870 0.066 0.000 1.129 48 L CA -0.394 54.438 54.840 -0.013 0.000 0.803 48 L CB 1.447 43.444 42.059 -0.104 0.000 1.161 48 L HN 0.106 nan 8.230 nan 0.000 0.462 49 T N 0.425 114.984 114.554 0.009 0.000 2.881 49 T HA 0.339 4.689 4.350 0.000 0.000 0.290 49 T C -0.460 174.238 174.700 -0.003 0.000 1.000 49 T CA -0.476 61.624 62.100 0.000 0.000 0.978 49 T CB 1.842 70.672 68.868 -0.062 0.000 0.997 49 T HN 0.153 nan 8.240 nan 0.000 0.443 50 V N 4.708 124.620 119.914 -0.004 0.000 2.585 50 V HA 0.147 4.267 4.120 0.000 0.000 0.296 50 V C 0.553 176.636 176.094 -0.020 0.000 1.035 50 V CA -0.279 62.009 62.300 -0.020 0.000 1.084 50 V CB 0.181 31.990 31.823 -0.025 0.000 0.953 50 V HN 0.699 nan 8.190 nan 0.000 0.483 51 L N 7.117 128.327 121.223 -0.021 0.000 2.380 51 L HA 0.254 4.594 4.340 0.000 0.000 0.273 51 L C -1.597 175.263 176.870 -0.016 0.000 1.138 51 L CA -1.573 53.257 54.840 -0.016 0.000 0.832 51 L CB 0.523 42.575 42.059 -0.012 0.000 1.124 51 L HN 0.497 nan 8.230 nan 0.000 0.454 52 P HA -0.135 nan 4.420 nan 0.000 0.122 52 P C 1.051 178.347 177.300 -0.008 0.000 1.018 52 P CA 0.876 63.969 63.100 -0.011 0.000 0.931 52 P CB -0.374 31.320 31.700 -0.009 0.000 1.558 53 G N 0.458 109.252 108.800 -0.011 0.000 2.271 53 G HA2 -0.389 3.572 3.960 0.000 0.000 0.277 53 G HA3 -0.389 3.572 3.960 0.000 0.000 0.277 53 G C 0.731 175.632 174.900 0.002 0.000 1.004 53 G CA 0.414 45.509 45.100 -0.008 0.000 0.679 53 G HN 0.500 nan 8.290 nan 0.000 0.540 54 R N 0.922 121.426 120.500 0.006 0.000 2.698 54 R HA 0.235 4.575 4.340 0.000 0.000 0.266 54 R C 0.758 177.079 176.300 0.034 0.000 1.026 54 R CA -0.212 55.898 56.100 0.018 0.000 1.102 54 R CB 0.281 30.590 30.300 0.015 0.000 0.978 54 R HN 0.126 nan 8.270 nan 0.000 0.436 55 E N 2.472 122.702 120.200 0.051 0.000 3.187 55 E HA 0.095 4.445 4.350 0.000 0.000 0.297 55 E C 0.208 176.869 176.600 0.101 0.000 1.515 55 E CA 0.489 56.944 56.400 0.091 0.000 1.641 55 E CB -0.383 29.376 29.700 0.098 0.000 1.314 55 E HN 0.711 nan 8.360 nan 0.000 0.462 56 G N 0.218 109.071 108.800 0.087 0.000 3.341 56 G HA2 0.175 4.136 3.960 0.000 0.000 0.177 56 G HA3 0.175 4.136 3.960 0.000 0.000 0.177 56 G C 0.310 175.282 174.900 0.120 0.000 1.236 56 G CA -0.469 44.685 45.100 0.089 0.000 0.888 56 G HN 0.146 nan 8.290 nan 0.000 0.644 57 N N 0.508 119.241 118.700 0.055 0.000 2.413 57 N HA 0.194 4.935 4.740 0.000 0.000 0.266 57 N C 0.362 175.832 175.510 -0.066 0.000 1.238 57 N CA -0.426 52.614 53.050 -0.017 0.000 0.972 57 N CB 1.347 39.810 38.487 -0.040 0.000 1.210 57 N HN 0.283 nan 8.380 nan 0.000 0.547 58 D N -0.027 120.282 120.400 -0.152 0.000 2.137 58 D HA 0.111 4.751 4.640 0.000 0.000 0.202 58 D C 0.263 176.520 176.300 -0.072 0.000 0.970 58 D CA 1.084 55.003 54.000 -0.135 0.000 0.837 58 D CB 0.259 40.925 40.800 -0.223 0.000 0.981 58 D HN 0.557 nan 8.370 nan 0.000 0.475 59 A N -0.628 122.172 122.820 -0.033 0.000 2.588 59 A HA 0.624 4.945 4.320 0.000 0.000 0.290 59 A C -1.570 176.070 177.584 0.093 0.000 1.136 59 A CA -0.527 51.518 52.037 0.012 0.000 0.681 59 A CB 1.906 20.899 19.000 -0.011 0.000 1.282 59 A HN -0.046 nan 8.150 nan 0.000 0.421 60 V N 0.711 120.679 119.914 0.090 0.000 3.007 60 V HA 0.656 4.776 4.120 0.000 0.000 0.311 60 V C -1.354 174.812 176.094 0.121 0.000 1.120 60 V CA -0.262 62.115 62.300 0.128 0.000 0.980 60 V CB 2.073 33.923 31.823 0.045 0.000 1.033 60 V HN 1.256 nan 8.190 nan 0.000 0.429 61 D N 2.869 123.379 120.400 0.183 0.000 2.539 61 D HA 0.252 4.892 4.640 0.000 0.000 0.280 61 D C 0.787 177.118 176.300 0.052 0.000 1.208 61 D CA -0.030 54.037 54.000 0.112 0.000 1.088 61 D CB 0.432 41.342 40.800 0.182 0.000 1.149 61 D HN 0.492 nan 8.370 nan 0.000 0.596 62 N N -1.078 117.639 118.700 0.029 0.000 2.084 62 N HA -0.129 4.611 4.740 0.000 0.000 0.190 62 N C 1.741 177.260 175.510 0.015 0.000 1.030 62 N CA 1.141 54.194 53.050 0.006 0.000 0.849 62 N CB -0.201 38.285 38.487 -0.002 0.000 1.012 62 N HN 0.520 nan 8.380 nan 0.000 0.423 63 A N 0.257 123.095 122.820 0.030 0.000 2.194 63 A HA 0.024 4.344 4.320 0.000 0.000 0.220 63 A C 1.671 179.264 177.584 0.014 0.000 1.162 63 A CA 1.599 53.650 52.037 0.023 0.000 0.674 63 A CB -0.696 18.324 19.000 0.033 0.000 0.789 63 A HN 0.513 nan 8.150 nan 0.000 0.470 64 G N -2.159 106.652 108.800 0.019 0.000 2.176 64 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 64 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 64 G C 0.192 175.088 174.900 -0.007 0.000 0.986 64 G CA 0.455 45.558 45.100 0.005 0.000 0.643 64 G HN 0.847 nan 8.290 nan 0.000 0.522 65 Q N 1.658 121.456 119.800 -0.004 0.000 2.332 65 Q HA 0.515 4.855 4.340 0.000 0.000 0.263 65 Q C 0.400 176.321 176.000 -0.131 0.000 0.979 65 Q CA 0.315 56.062 55.803 -0.094 0.000 0.885 65 Q CB 0.340 29.011 28.738 -0.113 0.000 1.218 65 Q HN 0.564 nan 8.270 nan 0.000 0.405 66 E N 2.878 122.941 120.200 -0.230 0.000 2.248 66 E HA 0.383 4.733 4.350 0.000 0.000 0.272 66 E C -0.945 175.413 176.600 -0.403 0.000 1.008 66 E CA -0.565 55.736 56.400 -0.165 0.000 0.856 66 E CB 1.084 30.729 29.700 -0.091 0.000 1.120 66 E HN 0.546 nan 8.360 nan 0.000 0.397 67 Y N -0.225 120.014 120.300 -0.101 0.000 2.588 67 Y HA 0.228 4.778 4.550 0.000 0.000 0.343 67 Y C -0.046 175.651 175.900 -0.338 0.000 1.065 67 Y CA -1.103 56.897 58.100 -0.167 0.000 1.038 67 Y CB 1.506 39.883 38.460 -0.139 0.000 1.297 67 Y HN 0.280 nan 8.280 nan 0.000 0.467 68 E N 1.910 121.867 120.200 -0.405 0.000 2.216 68 E HA 0.411 4.761 4.350 0.000 0.000 0.279 68 E C -1.485 174.740 176.600 -0.625 0.000 0.997 68 E CA -0.702 55.175 56.400 -0.871 0.000 0.817 68 E CB 2.123 30.592 29.700 -2.052 0.000 1.096 68 E HN 0.483 nan 8.360 nan 0.000 0.393 69 L N 3.788 124.712 121.223 -0.498 0.000 2.377 69 L HA 0.360 4.700 4.340 0.000 0.000 0.270 69 L C -1.279 175.418 176.870 -0.288 0.000 0.991 69 L CA -0.497 54.140 54.840 -0.339 0.000 0.851 69 L CB 0.741 42.683 42.059 -0.196 0.000 1.218 69 L HN 0.133 nan 8.230 nan 0.000 0.420 70 K N 2.952 123.176 120.400 -0.293 0.000 2.259 70 K HA 0.788 5.108 4.320 0.000 0.000 0.252 70 K C -0.677 176.099 176.600 0.292 0.000 0.936 70 K CA -0.487 55.785 56.287 -0.026 0.000 0.810 70 K CB 2.024 34.540 32.500 0.026 0.000 1.143 70 K HN 0.683 nan 8.250 nan 0.000 0.427 71 S N 1.361 117.312 115.700 0.419 0.000 2.595 71 S HA 0.848 5.319 4.470 0.000 0.000 0.281 71 S C -0.090 174.747 174.600 0.395 0.000 1.117 71 S CA -0.868 57.674 58.200 0.570 0.000 0.873 71 S CB 1.212 64.714 63.200 0.502 0.000 1.108 71 S HN 0.585 nan 8.310 nan 0.000 0.477 72 I N -1.301 119.445 120.570 0.293 0.000 3.264 72 I HA 0.656 4.827 4.170 0.000 0.000 0.315 72 I C -0.949 175.246 176.117 0.130 0.000 1.154 72 I CA -1.209 60.094 61.300 0.005 0.000 0.962 72 I CB 2.236 39.975 38.000 -0.435 0.000 1.265 72 I HN 0.779 nan 8.210 nan 0.000 0.463 73 N N 1.383 120.103 118.700 0.035 0.000 2.623 73 N HA 0.342 5.082 4.740 0.000 0.000 0.256 73 N C 0.696 176.215 175.510 0.015 0.000 1.045 73 N CA -0.651 52.443 53.050 0.074 0.000 0.863 73 N CB 1.050 39.559 38.487 0.036 0.000 1.182 73 N HN 0.718 nan 8.380 nan 0.000 0.523 74 I N 0.680 121.261 120.570 0.018 0.000 2.479 74 I HA -0.211 3.959 4.170 0.000 0.000 0.258 74 I C 1.287 177.403 176.117 -0.001 0.000 1.165 74 I CA 1.185 62.478 61.300 -0.012 0.000 1.422 74 I CB -0.543 37.461 38.000 0.007 0.000 1.087 74 I HN 0.439 nan 8.210 nan 0.000 0.441 75 D N 1.006 121.417 120.400 0.018 0.000 2.263 75 D HA -0.054 4.586 4.640 0.000 0.000 0.208 75 D C 1.676 177.979 176.300 0.005 0.000 0.971 75 D CA 1.669 55.678 54.000 0.015 0.000 0.867 75 D CB 0.050 40.864 40.800 0.024 0.000 0.929 75 D HN 0.655 nan 8.370 nan 0.000 0.492 76 L N -4.337 116.884 121.223 -0.003 0.000 3.386 76 L HA 0.470 4.810 4.340 0.000 0.000 0.307 76 L C 0.016 176.877 176.870 -0.015 0.000 1.235 76 L CA -0.311 54.526 54.840 -0.006 0.000 1.056 76 L CB 0.712 42.770 42.059 -0.003 0.000 1.453 76 L HN -0.248 nan 8.230 nan 0.000 0.615 77 T N -0.079 114.456 114.554 -0.031 0.000 3.003 77 T HA 0.396 4.746 4.350 0.000 0.000 0.354 77 T C -1.157 173.493 174.700 -0.084 0.000 1.651 77 T CA -0.457 61.616 62.100 -0.046 0.000 1.103 77 T CB 1.286 70.126 68.868 -0.047 0.000 1.450 77 T HN 0.242 nan 8.240 nan 0.000 0.484 78 K N 1.648 122.003 120.400 -0.076 0.000 2.758 78 K HA 0.412 4.732 4.320 0.000 0.000 0.208 78 K C 0.180 176.721 176.600 -0.098 0.000 1.091 78 K CA -0.438 55.788 56.287 -0.101 0.000 1.059 78 K CB 1.172 33.644 32.500 -0.046 0.000 0.801 78 K HN 0.580 nan 8.250 nan 0.000 0.470 79 G N 0.805 109.536 108.800 -0.115 0.000 2.730 79 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 79 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 79 G C -0.960 173.922 174.900 -0.030 0.000 1.456 79 G CA -0.463 44.618 45.100 -0.031 0.000 0.996 79 G HN -0.003 nan 8.290 nan 0.000 0.528 80 F N 1.554 121.562 119.950 0.097 0.000 2.471 80 F HA 0.366 4.893 4.527 0.000 0.000 0.353 80 F C 1.378 177.292 175.800 0.191 0.000 1.113 80 F CA 0.430 58.545 58.000 0.192 0.000 1.262 80 F CB 1.455 40.664 39.000 0.349 0.000 1.146 80 F HN 0.282 nan 8.300 nan 0.000 0.578 81 S N 0.627 116.555 115.700 0.380 0.000 2.624 81 S HA 0.355 4.825 4.470 0.000 0.000 0.263 81 S C 0.857 175.620 174.600 0.271 0.000 1.287 81 S CA 0.073 58.408 58.200 0.226 0.000 0.990 81 S CB 1.194 64.456 63.200 0.104 0.000 0.950 81 S HN 0.835 nan 8.310 nan 0.000 0.561 82 T N -1.508 113.142 114.554 0.160 0.000 3.425 82 T HA 0.291 4.641 4.350 0.000 0.000 0.225 82 T C -0.318 174.499 174.700 0.195 0.000 0.992 82 T CA -0.170 62.088 62.100 0.263 0.000 1.174 82 T CB -0.046 68.944 68.868 0.204 0.000 1.240 82 T HN 0.615 nan 8.240 nan 0.000 0.350 83 H N 0.261 119.320 119.070 -0.019 0.000 3.129 83 H HA 0.298 4.855 4.556 0.000 0.000 0.342 83 H C 0.134 175.374 175.328 -0.147 0.000 1.092 83 H CA -0.379 55.627 56.048 -0.070 0.000 1.310 83 H CB 1.450 31.277 29.762 0.108 0.000 1.932 83 H HN 0.273 nan 8.280 nan 0.000 0.507 84 H N 2.748 121.743 119.070 -0.125 0.000 2.387 84 H HA -0.078 4.478 4.556 0.000 0.000 0.299 84 H C 0.168 175.452 175.328 -0.073 0.000 1.099 84 H CA 1.247 57.184 56.048 -0.186 0.000 1.315 84 H CB 0.327 29.837 29.762 -0.419 0.000 1.380 84 H HN 0.422 nan 8.280 nan 0.000 0.513 85 H N -0.099 119.202 119.070 0.384 0.000 2.439 85 H HA 0.176 4.732 4.556 0.000 0.000 0.239 85 H C -0.273 175.116 175.328 0.103 0.000 1.432 85 H CA -0.666 55.525 56.048 0.240 0.000 1.373 85 H CB -0.096 29.790 29.762 0.206 0.000 1.463 85 H HN 0.103 nan 8.280 nan 0.000 0.530 86 M N 3.737 123.421 119.600 0.140 0.000 2.251 86 M HA 0.099 4.579 4.480 0.000 0.000 0.346 86 M C -0.270 176.019 176.300 -0.019 0.000 1.499 86 M CA 0.076 55.349 55.300 -0.045 0.000 1.128 86 M CB -0.340 32.159 32.600 -0.168 0.000 1.809 86 M HN 0.624 nan 8.290 nan 0.000 0.464 87 N N 4.174 122.767 118.700 -0.178 0.000 2.853 87 N HA 0.633 5.373 4.740 0.000 0.000 0.258 87 N C -2.888 172.319 175.510 -0.506 0.000 1.444 87 N CA -1.737 51.098 53.050 -0.359 0.000 0.837 87 N CB 0.531 38.853 38.487 -0.275 0.000 1.489 87 N HN 0.122 nan 8.380 nan 0.000 0.529 88 P HA -0.106 nan 4.420 nan 0.000 0.215 88 P C 1.255 178.303 177.300 -0.420 0.000 1.153 88 P CA 1.108 63.841 63.100 -0.612 0.000 0.853 88 P CB 0.221 31.421 31.700 -0.834 0.000 0.788 89 V N -0.279 119.399 119.914 -0.393 0.000 2.332 89 V HA -0.228 3.893 4.120 0.000 0.000 0.248 89 V C 2.312 178.202 176.094 -0.340 0.000 1.055 89 V CA 1.543 63.666 62.300 -0.296 0.000 1.038 89 V CB -1.066 30.620 31.823 -0.228 0.000 0.651 89 V HN 0.060 nan 8.190 nan 0.000 0.450 90 I N -0.355 119.952 120.570 -0.438 0.000 2.202 90 I HA -0.186 3.984 4.170 0.000 0.000 0.242 90 I C 2.375 178.035 176.117 -0.762 0.000 1.091 90 I CA 1.752 62.645 61.300 -0.678 0.000 1.368 90 I CB -0.878 36.602 38.000 -0.867 0.000 1.058 90 I HN 0.259 nan 8.210 nan 0.000 0.410 91 I N 1.040 121.317 120.570 -0.487 0.000 2.264 91 I HA -0.291 3.879 4.170 0.000 0.000 0.248 91 I C 2.703 178.623 176.117 -0.329 0.000 1.111 91 I CA 1.291 62.399 61.300 -0.321 0.000 1.382 91 I CB -0.413 37.497 38.000 -0.151 0.000 1.060 91 I HN 0.136 nan 8.210 nan 0.000 0.418 92 A N 0.745 123.389 122.820 -0.293 0.000 1.933 92 A HA -0.238 4.082 4.320 0.000 0.000 0.218 92 A C 2.262 179.755 177.584 -0.152 0.000 1.175 92 A CA 1.740 53.650 52.037 -0.211 0.000 0.628 92 A CB -0.374 18.517 19.000 -0.182 0.000 0.814 92 A HN 0.275 nan 8.150 nan 0.000 0.444 93 K N -1.219 119.078 120.400 -0.172 0.000 2.155 93 K HA 0.018 4.338 4.320 0.000 0.000 0.203 93 K C 1.487 178.216 176.600 0.214 0.000 1.052 93 K CA 1.175 57.447 56.287 -0.026 0.000 0.948 93 K CB -0.212 32.258 32.500 -0.049 0.000 0.728 93 K HN 0.459 nan 8.250 nan 0.000 0.448 94 F N 0.775 120.723 119.950 -0.004 0.000 2.187 94 F HA 0.078 4.605 4.527 0.000 0.000 0.295 94 F C 2.182 178.056 175.800 0.123 0.000 1.091 94 F CA 0.457 58.552 58.000 0.159 0.000 1.308 94 F CB -0.928 38.325 39.000 0.421 0.000 1.030 94 F HN -0.055 nan 8.300 nan 0.000 0.487 95 R N 1.190 121.677 120.500 -0.022 0.000 2.224 95 R HA -0.288 4.052 4.340 0.000 0.000 0.255 95 R C 2.089 178.438 176.300 0.083 0.000 1.130 95 R CA 2.749 58.708 56.100 -0.236 0.000 0.957 95 R CB -0.560 29.594 30.300 -0.243 0.000 0.907 95 R HN 0.512 nan 8.270 nan 0.000 0.446 96 Q N -0.091 119.761 119.800 0.086 0.000 2.451 96 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 96 Q C 0.416 176.471 176.000 0.091 0.000 0.947 96 Q CA 0.774 56.624 55.803 0.080 0.000 0.937 96 Q CB 0.226 28.983 28.738 0.032 0.000 1.025 96 Q HN 0.330 nan 8.270 nan 0.000 0.511 97 V N -2.540 117.468 119.914 0.156 0.000 2.919 97 V HA 0.661 4.781 4.120 0.000 0.000 0.316 97 V C -3.005 173.225 176.094 0.226 0.000 1.077 97 V CA -3.192 59.154 62.300 0.076 0.000 0.977 97 V CB 1.759 33.559 31.823 -0.038 0.000 1.039 97 V HN -0.158 nan 8.190 nan 0.000 0.441 98 P HA 0.308 nan 4.420 nan 0.000 0.274 98 P C -1.585 175.995 177.300 0.467 0.000 1.231 98 P CA 0.122 63.406 63.100 0.306 0.000 0.790 98 P CB 0.316 32.179 31.700 0.271 0.000 0.951 99 W N 2.408 123.751 121.300 0.071 0.000 2.417 99 W HA 0.359 5.019 4.660 0.000 0.000 0.315 99 W C -0.683 175.689 176.519 -0.244 0.000 1.045 99 W CA -0.235 57.011 57.345 -0.166 0.000 1.221 99 W CB 0.634 29.911 29.460 -0.304 0.000 1.309 99 W HN 0.123 nan 8.180 nan 0.000 0.453 100 I N 4.625 125.099 120.570 -0.160 0.000 2.331 100 I HA 0.249 4.419 4.170 0.000 0.000 0.292 100 I C -0.639 175.257 176.117 -0.368 0.000 0.998 100 I CA -1.226 59.977 61.300 -0.161 0.000 1.267 100 I CB -0.017 37.870 38.000 -0.188 0.000 1.386 100 I HN 0.136 nan 8.210 nan 0.000 0.476 101 F N 4.676 124.618 119.950 -0.014 0.000 2.402 101 F HA 0.600 5.127 4.527 0.000 0.000 0.355 101 F C 0.513 176.361 175.800 0.080 0.000 1.123 101 F CA -0.612 57.273 58.000 -0.193 0.000 1.021 101 F CB 1.678 40.395 39.000 -0.471 0.000 1.160 101 F HN 0.498 nan 8.300 nan 0.000 0.451 102 A N 5.394 128.433 122.820 0.364 0.000 2.303 102 A HA 0.705 5.025 4.320 0.000 0.000 0.320 102 A C -1.037 176.811 177.584 0.440 0.000 1.192 102 A CA -0.630 51.584 52.037 0.294 0.000 0.821 102 A CB 0.846 19.935 19.000 0.148 0.000 1.188 102 A HN 0.703 nan 8.150 nan 0.000 0.492 103 I N 3.421 124.141 120.570 0.250 0.000 2.382 103 I HA 0.547 4.717 4.170 0.000 0.000 0.286 103 I C -1.611 174.528 176.117 0.036 0.000 1.002 103 I CA -0.449 60.986 61.300 0.226 0.000 1.135 103 I CB 0.782 38.937 38.000 0.260 0.000 1.288 103 I HN 0.691 nan 8.210 nan 0.000 0.448 104 Y N 6.538 126.909 120.300 0.119 0.000 2.568 104 Y HA 0.581 5.131 4.550 0.000 0.000 0.327 104 Y C 0.213 176.150 175.900 0.062 0.000 1.163 104 Y CA -0.902 57.253 58.100 0.092 0.000 1.219 104 Y CB 1.152 39.655 38.460 0.071 0.000 1.308 104 Y HN 0.398 nan 8.280 nan 0.000 0.503 105 R N 0.596 121.242 120.500 0.244 0.000 2.521 105 R HA 0.476 4.816 4.340 0.000 0.000 0.295 105 R C 0.071 176.452 176.300 0.135 0.000 1.183 105 R CA 0.219 56.404 56.100 0.141 0.000 0.957 105 R CB 0.987 31.348 30.300 0.101 0.000 1.171 105 R HN 0.970 nan 8.270 nan 0.000 0.494 106 G N 2.994 111.854 108.800 0.100 0.000 2.528 106 G HA2 -0.303 3.657 3.960 0.000 0.000 0.262 106 G HA3 -0.303 3.657 3.960 0.000 0.000 0.262 106 G C 0.444 175.385 174.900 0.068 0.000 1.200 106 G CA 0.040 45.179 45.100 0.066 0.000 0.951 106 G HN 0.611 nan 8.290 nan 0.000 0.566 107 I N 0.676 121.282 120.570 0.061 0.000 3.810 107 I HA 0.651 4.821 4.170 0.000 0.000 0.322 107 I C 1.000 177.218 176.117 0.169 0.000 1.288 107 I CA 1.258 62.587 61.300 0.048 0.000 1.143 107 I CB -1.129 36.889 38.000 0.029 0.000 1.012 107 I HN 1.383 nan 8.210 nan 0.000 0.423 108 A N 1.677 124.631 122.820 0.223 0.000 2.304 108 A HA 0.607 4.927 4.320 0.000 0.000 0.323 108 A C -0.385 177.382 177.584 0.305 0.000 1.195 108 A CA -0.598 51.582 52.037 0.238 0.000 0.826 108 A CB 0.946 20.027 19.000 0.135 0.000 1.184 108 A HN 0.304 nan 8.150 nan 0.000 0.496 109 I N 1.683 122.358 120.570 0.175 0.000 2.471 109 I HA 0.212 4.382 4.170 0.000 0.000 0.286 109 I C 0.763 176.913 176.117 0.055 0.000 1.079 109 I CA 0.446 61.665 61.300 -0.136 0.000 1.398 109 I CB 0.523 38.352 38.000 -0.285 0.000 1.403 109 I HN 0.754 nan 8.210 nan 0.000 0.530 110 E N 6.129 126.353 120.200 0.040 0.000 2.206 110 E HA 0.410 4.760 4.350 0.000 0.000 0.195 110 E C -0.078 176.619 176.600 0.161 0.000 0.935 110 E CA 0.598 57.068 56.400 0.116 0.000 0.875 110 E CB 0.275 30.029 29.700 0.089 0.000 0.841 110 E HN 0.665 nan 8.360 nan 0.000 0.477 111 A N 0.417 123.346 122.820 0.182 0.000 2.610 111 A HA 0.715 5.035 4.320 0.000 0.000 0.291 111 A C -1.441 176.306 177.584 0.272 0.000 1.086 111 A CA -0.628 51.558 52.037 0.249 0.000 0.677 111 A CB 1.115 20.264 19.000 0.249 0.000 1.278 111 A HN 0.046 nan 8.150 nan 0.000 0.414 112 I N 0.639 121.349 120.570 0.233 0.000 2.534 112 I HA 0.456 4.626 4.170 0.000 0.000 0.288 112 I C -1.621 174.539 176.117 0.071 0.000 1.077 112 I CA -0.378 61.041 61.300 0.199 0.000 1.051 112 I CB 1.969 40.028 38.000 0.097 0.000 1.234 112 I HN 0.635 nan 8.210 nan 0.000 0.425 113 Y N 4.157 124.550 120.300 0.154 0.000 2.468 113 Y HA 0.616 5.166 4.550 0.000 0.000 0.342 113 Y C -0.011 176.006 175.900 0.194 0.000 1.021 113 Y CA -0.797 57.400 58.100 0.161 0.000 1.079 113 Y CB 1.970 40.531 38.460 0.169 0.000 1.226 113 Y HN 0.447 nan 8.280 nan 0.000 0.460 114 R N 3.353 124.016 120.500 0.272 0.000 2.494 114 R HA 0.648 4.988 4.340 0.000 0.000 0.305 114 R C -2.066 174.418 176.300 0.308 0.000 0.959 114 R CA -0.485 55.768 56.100 0.254 0.000 0.864 114 R CB 0.866 31.256 30.300 0.150 0.000 1.159 114 R HN 0.678 nan 8.270 nan 0.000 0.446 115 L N 3.706 125.145 121.223 0.360 0.000 2.346 115 L HA 0.455 4.795 4.340 0.000 0.000 0.276 115 L C -0.135 176.879 176.870 0.241 0.000 1.006 115 L CA -0.866 54.154 54.840 0.301 0.000 0.817 115 L CB 1.995 44.274 42.059 0.366 0.000 1.272 115 L HN 0.738 nan 8.230 nan 0.000 0.421 116 E N 3.170 123.471 120.200 0.169 0.000 2.280 116 E HA 0.277 4.627 4.350 0.000 0.000 0.264 116 E C -1.755 174.918 176.600 0.121 0.000 1.064 116 E CA -1.766 54.723 56.400 0.148 0.000 0.900 116 E CB 1.009 30.776 29.700 0.112 0.000 1.123 116 E HN 0.289 nan 8.360 nan 0.000 0.418 117 P HA -0.280 nan 4.420 nan 0.000 0.217 117 P C 1.237 178.594 177.300 0.095 0.000 1.158 117 P CA 2.433 65.632 63.100 0.165 0.000 0.887 117 P CB 0.092 31.896 31.700 0.174 0.000 0.792 118 K N -0.782 119.662 120.400 0.073 0.000 2.152 118 K HA -0.181 4.139 4.320 0.000 0.000 0.206 118 K C 1.377 177.980 176.600 0.004 0.000 1.048 118 K CA 1.936 58.248 56.287 0.042 0.000 0.933 118 K CB -0.928 31.596 32.500 0.040 0.000 0.721 118 K HN 0.122 nan 8.250 nan 0.000 0.447 119 D N 0.759 121.163 120.400 0.006 0.000 2.312 119 D HA -0.044 4.596 4.640 0.000 0.000 0.211 119 D C 1.660 177.943 176.300 -0.029 0.000 0.964 119 D CA 0.873 54.863 54.000 -0.017 0.000 0.877 119 D CB 0.186 41.012 40.800 0.043 0.000 0.924 119 D HN 0.333 nan 8.370 nan 0.000 0.515 120 L N -0.022 121.087 121.223 -0.190 0.000 2.638 120 L HA 0.109 4.449 4.340 0.000 0.000 0.232 120 L C 2.036 178.453 176.870 -0.755 0.000 1.099 120 L CA -0.003 54.501 54.840 -0.560 0.000 0.883 120 L CB 0.260 41.701 42.059 -1.030 0.000 1.136 120 L HN -0.192 nan 8.230 nan 0.000 0.492 121 E N 0.631 120.642 120.200 -0.316 0.000 2.108 121 E HA -0.320 4.030 4.350 0.000 0.000 0.203 121 E C 1.847 178.317 176.600 -0.216 0.000 1.022 121 E CA 2.198 58.525 56.400 -0.122 0.000 0.823 121 E CB -0.158 29.545 29.700 0.005 0.000 0.744 121 E HN 0.380 nan 8.360 nan 0.000 0.456 122 F N -0.040 119.712 119.950 -0.329 0.000 2.063 122 F HA -0.324 4.204 4.527 0.000 0.000 0.298 122 F C 1.910 177.318 175.800 -0.653 0.000 1.109 122 F CA 1.814 59.568 58.000 -0.411 0.000 1.212 122 F CB -0.475 38.297 39.000 -0.380 0.000 0.973 122 F HN 0.082 nan 8.300 nan 0.000 0.480 123 Y N -1.169 118.707 120.300 -0.707 0.000 2.242 123 Y HA -0.228 4.323 4.550 0.000 0.000 0.291 123 Y C 2.288 177.341 175.900 -1.411 0.000 1.137 123 Y CA 1.760 59.140 58.100 -1.201 0.000 1.181 123 Y CB -0.934 36.746 38.460 -1.299 0.000 0.989 123 Y HN 0.108 nan 8.280 nan 0.000 0.527 124 Y N -0.024 119.836 120.300 -0.733 0.000 2.224 124 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 124 Y C 2.127 177.831 175.900 -0.326 0.000 1.146 124 Y CA 0.745 58.584 58.100 -0.436 0.000 1.182 124 Y CB -0.981 37.375 38.460 -0.173 0.000 0.983 124 Y HN 0.145 nan 8.280 nan 0.000 0.524 125 D N 0.169 120.433 120.400 -0.226 0.000 2.084 125 D HA -0.179 4.461 4.640 0.000 0.000 0.194 125 D C 2.163 178.312 176.300 -0.252 0.000 0.990 125 D CA 1.452 55.325 54.000 -0.211 0.000 0.826 125 D CB -0.378 40.269 40.800 -0.255 0.000 0.971 125 D HN 0.287 nan 8.370 nan 0.000 0.453 126 K N 0.098 120.198 120.400 -0.501 0.000 2.034 126 K HA -0.195 4.126 4.320 0.000 0.000 0.214 126 K C 2.164 178.747 176.600 -0.028 0.000 1.051 126 K CA 1.536 57.591 56.287 -0.387 0.000 0.931 126 K CB -0.161 31.958 32.500 -0.634 0.000 0.715 126 K HN 0.132 nan 8.250 nan 0.000 0.446 127 W N 1.693 123.009 121.300 0.026 0.000 2.355 127 W HA -0.091 4.569 4.660 0.000 0.000 0.309 127 W C 2.119 178.719 176.519 0.134 0.000 1.206 127 W CA 0.479 57.892 57.345 0.114 0.000 1.284 127 W CB -1.044 28.512 29.460 0.160 0.000 1.145 127 W HN 0.219 nan 8.180 nan 0.000 0.502 128 E N 0.204 120.564 120.200 0.267 0.000 2.038 128 E HA -0.233 4.117 4.350 0.000 0.000 0.195 128 E C 2.113 178.864 176.600 0.253 0.000 1.000 128 E CA 1.364 57.883 56.400 0.199 0.000 0.803 128 E CB -0.686 29.053 29.700 0.064 0.000 0.750 128 E HN 0.303 nan 8.360 nan 0.000 0.448 129 R N 0.860 121.452 120.500 0.153 0.000 2.127 129 R HA -0.181 4.159 4.340 0.000 0.000 0.238 129 R C 2.179 178.607 176.300 0.214 0.000 1.134 129 R CA 1.734 57.926 56.100 0.153 0.000 0.975 129 R CB 0.026 30.355 30.300 0.047 0.000 0.865 129 R HN -0.119 nan 8.270 nan 0.000 0.447 130 K N -0.593 119.946 120.400 0.230 0.000 2.243 130 K HA -0.123 4.197 4.320 0.000 0.000 0.201 130 K C 1.508 178.257 176.600 0.248 0.000 1.051 130 K CA 1.022 57.440 56.287 0.217 0.000 0.970 130 K CB -0.443 32.196 32.500 0.231 0.000 0.755 130 K HN 0.284 nan 8.250 nan 0.000 0.465 131 W N -0.049 121.333 121.300 0.137 0.000 2.378 131 W HA -0.186 4.474 4.660 0.000 0.000 0.313 131 W C 1.800 178.373 176.519 0.091 0.000 1.197 131 W CA 1.799 59.202 57.345 0.096 0.000 1.304 131 W CB -0.620 28.875 29.460 0.059 0.000 1.148 131 W HN 0.169 nan 8.180 nan 0.000 0.494 132 Y N 1.975 122.392 120.300 0.195 0.000 2.114 132 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 132 Y C 3.066 179.038 175.900 0.120 0.000 1.143 132 Y CA 3.026 61.134 58.100 0.013 0.000 1.135 132 Y CB -1.151 37.404 38.460 0.158 0.000 0.980 132 Y HN 0.087 nan 8.280 nan 0.000 0.499 133 S N -1.008 114.799 115.700 0.178 0.000 2.422 133 S HA -0.298 4.172 4.470 0.000 0.000 0.241 133 S C 1.579 176.149 174.600 -0.051 0.000 1.076 133 S CA 2.097 60.342 58.200 0.076 0.000 1.066 133 S CB -0.420 62.835 63.200 0.092 0.000 0.890 133 S HN 0.750 nan 8.310 nan 0.000 0.465 134 D N -0.711 119.634 120.400 -0.092 0.000 2.750 134 D HA 0.257 4.897 4.640 0.000 0.000 0.142 134 D C 1.809 177.946 176.300 -0.271 0.000 1.370 134 D CA 0.511 54.416 54.000 -0.158 0.000 1.563 134 D CB -0.306 40.437 40.800 -0.096 0.000 1.697 134 D HN 0.324 nan 8.370 nan 0.000 0.188 135 G N -0.806 107.858 108.800 -0.227 0.000 2.744 135 G HA2 -0.049 3.911 3.960 0.000 0.000 0.211 135 G HA3 -0.049 3.911 3.960 0.000 0.000 0.211 135 G C -0.015 174.677 174.900 -0.348 0.000 1.143 135 G CA 0.615 45.548 45.100 -0.278 0.000 0.788 135 G HN 0.679 nan 8.290 nan 0.000 0.534 136 H N -0.249 118.393 119.070 -0.713 0.000 2.750 136 H HA -0.141 4.416 4.556 0.000 0.000 0.327 136 H C -0.247 174.648 175.328 -0.722 0.000 1.199 136 H CA 0.687 55.931 56.048 -1.340 0.000 1.149 136 H CB -1.383 27.652 29.762 -1.213 0.000 1.543 136 H HN 0.597 nan 8.280 nan 0.000 0.427 137 K N 0.533 120.732 120.400 -0.335 0.000 2.376 137 K HA 0.323 4.643 4.320 0.000 0.000 0.257 137 K C -0.777 175.898 176.600 0.125 0.000 0.939 137 K CA -1.179 55.083 56.287 -0.041 0.000 0.809 137 K CB 1.936 34.409 32.500 -0.044 0.000 1.121 137 K HN -0.091 nan 8.250 nan 0.000 0.425 138 D N 3.240 123.781 120.400 0.234 0.000 2.923 138 D HA -0.119 4.521 4.640 0.000 0.000 0.220 138 D C 0.560 176.989 176.300 0.214 0.000 1.099 138 D CA 0.683 54.836 54.000 0.255 0.000 0.807 138 D CB 0.349 41.213 40.800 0.107 0.000 1.155 138 D HN 0.409 nan 8.370 nan 0.000 0.524 139 I N 2.270 122.974 120.570 0.224 0.000 2.634 139 I HA -0.035 4.135 4.170 0.000 0.000 0.284 139 I C 1.135 177.335 176.117 0.139 0.000 1.124 139 I CA -0.029 61.358 61.300 0.145 0.000 1.417 139 I CB 0.134 38.181 38.000 0.079 0.000 1.396 139 I HN 0.210 nan 8.210 nan 0.000 0.571 140 N N 6.527 125.304 118.700 0.128 0.000 2.437 140 N HA 0.003 4.743 4.740 0.000 0.000 0.243 140 N C 0.267 175.833 175.510 0.094 0.000 1.041 140 N CA 0.074 53.213 53.050 0.148 0.000 0.940 140 N CB 0.094 38.662 38.487 0.136 0.000 1.133 140 N HN 0.599 nan 8.380 nan 0.000 0.506 141 N N 2.704 121.458 118.700 0.090 0.000 2.725 141 N HA -0.161 4.579 4.740 0.000 0.000 0.280 141 N C -2.250 173.266 175.510 0.009 0.000 1.017 141 N CA -0.438 52.640 53.050 0.047 0.000 0.813 141 N CB 0.145 38.719 38.487 0.144 0.000 0.931 141 N HN 0.400 nan 8.380 nan 0.000 0.570 142 P HA 0.087 nan 4.420 nan 0.000 0.272 142 P C -0.721 176.610 177.300 0.051 0.000 1.230 142 P CA 0.237 63.315 63.100 -0.036 0.000 0.788 142 P CB 0.804 32.378 31.700 -0.209 0.000 0.949 143 K N 1.534 122.029 120.400 0.158 0.000 2.208 143 K HA 0.572 4.892 4.320 0.000 0.000 0.247 143 K C -0.049 176.636 176.600 0.141 0.000 0.953 143 K CA -0.900 55.489 56.287 0.170 0.000 0.837 143 K CB 1.641 34.223 32.500 0.137 0.000 1.131 143 K HN 0.461 nan 8.250 nan 0.000 0.431 144 I N 3.308 123.931 120.570 0.089 0.000 2.355 144 I HA 0.220 4.390 4.170 0.000 0.000 0.288 144 I C -2.288 173.832 176.117 0.006 0.000 0.999 144 I CA -2.410 58.757 61.300 -0.222 0.000 1.163 144 I CB 1.724 39.543 38.000 -0.302 0.000 1.316 144 I HN 0.117 nan 8.210 nan 0.000 0.454 145 P HA 0.015 nan 4.420 nan 0.000 0.268 145 P C 1.060 178.421 177.300 0.101 0.000 1.204 145 P CA -0.124 63.029 63.100 0.088 0.000 0.768 145 P CB 0.840 32.620 31.700 0.133 0.000 0.842 146 V N 4.034 123.993 119.914 0.075 0.000 2.568 146 V HA -0.273 3.847 4.120 0.000 0.000 0.253 146 V C 2.274 178.359 176.094 -0.016 0.000 1.072 146 V CA 1.998 64.335 62.300 0.062 0.000 1.084 146 V CB -1.082 30.724 31.823 -0.027 0.000 0.676 146 V HN 0.668 nan 8.190 nan 0.000 0.469 147 K N -0.431 119.980 120.400 0.019 0.000 2.097 147 K HA -0.244 4.076 4.320 0.000 0.000 0.206 147 K C 2.214 178.832 176.600 0.029 0.000 1.049 147 K CA 1.830 58.121 56.287 0.007 0.000 0.933 147 K CB -0.332 32.190 32.500 0.036 0.000 0.717 147 K HN 0.528 nan 8.250 nan 0.000 0.442 148 Y N 0.614 120.898 120.300 -0.025 0.000 2.220 148 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 148 Y C 1.819 177.709 175.900 -0.017 0.000 1.129 148 Y CA 1.189 59.321 58.100 0.053 0.000 1.161 148 Y CB -0.111 38.406 38.460 0.096 0.000 0.997 148 Y HN -0.159 nan 8.280 nan 0.000 0.522 149 V N 0.757 120.660 119.914 -0.019 0.000 2.392 149 V HA -0.372 3.748 4.120 0.000 0.000 0.249 149 V C 2.300 178.179 176.094 -0.358 0.000 1.059 149 V CA 2.307 64.425 62.300 -0.303 0.000 1.051 149 V CB -0.607 30.817 31.823 -0.665 0.000 0.658 149 V HN 0.495 nan 8.190 nan 0.000 0.455 150 M N -0.931 118.419 119.600 -0.417 0.000 2.319 150 M HA -0.136 4.344 4.480 0.000 0.000 0.265 150 M C 2.149 178.343 176.300 -0.176 0.000 1.068 150 M CA 1.523 56.544 55.300 -0.465 0.000 1.118 150 M CB -0.278 32.115 32.600 -0.346 0.000 1.395 150 M HN 0.406 nan 8.290 nan 0.000 0.435 151 E N -0.561 119.491 120.200 -0.247 0.000 2.216 151 E HA -0.094 4.256 4.350 0.000 0.000 0.192 151 E C 1.719 178.039 176.600 -0.467 0.000 0.973 151 E CA 0.490 56.673 56.400 -0.361 0.000 0.851 151 E CB 0.369 29.761 29.700 -0.513 0.000 0.804 151 E HN 0.569 nan 8.360 nan 0.000 0.477 152 H N -0.853 118.052 119.070 -0.274 0.000 2.547 152 H HA 0.177 4.733 4.556 0.000 0.000 0.272 152 H C 0.886 176.176 175.328 -0.063 0.000 0.971 152 H CA 0.661 56.567 56.048 -0.238 0.000 1.245 152 H CB 0.414 29.895 29.762 -0.468 0.000 1.440 152 H HN 0.037 nan 8.280 nan 0.000 0.540 153 G N 0.545 109.428 108.800 0.137 0.000 2.476 153 G HA2 0.209 4.169 3.960 0.000 0.000 0.286 153 G HA3 0.209 4.169 3.960 0.000 0.000 0.286 153 G C -0.367 174.670 174.900 0.229 0.000 1.177 153 G CA -0.295 44.952 45.100 0.244 0.000 0.870 153 G HN 0.015 nan 8.290 nan 0.000 0.528 154 T N 1.517 116.154 114.554 0.138 0.000 2.729 154 T HA 0.186 4.536 4.350 0.000 0.000 0.296 154 T C 0.549 175.169 174.700 -0.133 0.000 0.928 154 T CA -0.037 62.076 62.100 0.022 0.000 1.045 154 T CB 0.383 69.266 68.868 0.024 0.000 0.902 154 T HN 0.377 nan 8.240 nan 0.000 0.500 155 K N 4.230 124.430 120.400 -0.335 0.000 2.383 155 K HA 0.167 4.487 4.320 0.000 0.000 0.286 155 K C 1.069 177.474 176.600 -0.324 0.000 1.051 155 K CA -0.045 55.817 56.287 -0.708 0.000 0.974 155 K CB 0.219 32.314 32.500 -0.675 0.000 0.968 155 K HN 0.663 nan 8.250 nan 0.000 0.475 156 I N 1.524 121.947 120.570 -0.244 0.000 4.082 156 I HA 0.224 4.395 4.170 0.000 0.000 0.337 156 I C -0.676 175.449 176.117 0.013 0.000 1.352 156 I CA -0.615 60.633 61.300 -0.086 0.000 1.097 156 I CB 0.295 38.272 38.000 -0.038 0.000 1.048 156 I HN 0.400 nan 8.210 nan 0.000 0.393 157 Y N 2.034 122.237 120.300 -0.161 0.000 2.333 157 Y HA 0.711 5.262 4.550 0.000 0.000 0.319 157 Y C -1.584 174.257 175.900 -0.100 0.000 1.200 157 Y CA -1.043 56.993 58.100 -0.107 0.000 1.084 157 Y CB 1.328 39.737 38.460 -0.085 0.000 1.268 157 Y HN 0.128 nan 8.280 nan 0.000 0.422 158 A N 4.047 126.388 122.820 -0.798 0.000 2.401 158 A HA 0.947 5.267 4.320 0.000 0.000 0.310 158 A C -0.688 176.445 177.584 -0.753 0.000 1.075 158 A CA -0.218 51.492 52.037 -0.545 0.000 0.746 158 A CB 1.015 19.841 19.000 -0.291 0.000 1.277 158 A HN 1.247 nan 8.150 nan 0.000 0.425 159 A N 0.000 122.584 122.820 -0.393 0.000 2.254 159 A HA 0.000 4.320 4.320 0.000 0.000 0.244 159 A CA 0.000 51.895 52.037 -0.237 0.000 0.836 159 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486