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 2ggz_1_B DATA FIRST_RESID 21 DATA SEQUENCE WYRTFMMEYP SGLQTLHEFK TLLGLQGLNQ KANKHIDQVY NTFDTNKDGF DATA SEQUENCE VDFLEFIAAV NLIMQEKMEQ KLKWYFKLYD ADGNGSIDKN ELLDMFMAVQ DATA SEQUENCE ALNGQQTLSP EEFINLVFHK IDINNDGELT LEEFINGMAK DQDLLEIVYK DATA SEQUENCE SFDFSNVLRV ICNGK 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 21 W HA 0.000 nan 4.660 nan 0.000 0.303 21 W C 0.000 176.537 176.519 0.031 0.000 1.175 21 W CA 0.000 57.359 57.345 0.024 0.000 1.226 21 W CB 0.000 29.470 29.460 0.017 0.000 1.126 22 Y N 3.032 123.616 120.300 0.473 0.000 2.716 22 Y HA -0.030 4.520 4.550 -0.000 0.000 0.302 22 Y C 2.173 178.399 175.900 0.544 0.000 1.160 22 Y CA 1.063 59.480 58.100 0.529 0.000 1.362 22 Y CB 0.241 39.026 38.460 0.542 0.000 0.988 22 Y HN -0.013 nan 8.280 nan 0.000 0.546 23 R N 0.293 121.107 120.500 0.523 0.000 4.054 23 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 23 R C 1.575 177.901 176.300 0.044 0.000 1.902 23 R CA 0.799 56.917 56.100 0.029 0.000 1.590 23 R CB -0.860 29.381 30.300 -0.099 0.000 1.245 23 R HN 0.303 nan 8.270 nan 0.000 0.647 24 T N -3.229 111.436 114.554 0.184 0.000 3.086 24 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 24 T C 1.383 176.148 174.700 0.109 0.000 1.074 24 T CA -0.208 61.947 62.100 0.090 0.000 0.988 24 T CB -0.212 68.712 68.868 0.094 0.000 0.988 24 T HN 0.316 nan 8.240 nan 0.000 0.530 25 F N 1.882 121.809 119.950 -0.038 0.000 2.163 25 F HA 0.155 4.681 4.527 -0.000 0.000 0.297 25 F C 1.982 177.699 175.800 -0.137 0.000 1.094 25 F CA 0.840 58.703 58.000 -0.228 0.000 1.290 25 F CB -0.164 38.521 39.000 -0.526 0.000 1.017 25 F HN 0.032 nan 8.300 nan 0.000 0.483 26 M N -0.047 119.450 119.600 -0.173 0.000 2.267 26 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 26 M C 2.136 178.282 176.300 -0.258 0.000 1.063 26 M CA 1.383 56.538 55.300 -0.243 0.000 1.090 26 M CB -1.248 31.261 32.600 -0.151 0.000 1.392 26 M HN 0.432 nan 8.290 nan 0.000 0.422 27 M N 0.768 120.237 119.600 -0.217 0.000 2.059 27 M HA -0.153 4.326 4.480 -0.000 0.000 0.259 27 M C 1.948 178.065 176.300 -0.305 0.000 1.072 27 M CA 1.840 57.016 55.300 -0.207 0.000 1.117 27 M CB -0.475 32.038 32.600 -0.145 0.000 1.320 27 M HN 0.067 nan 8.290 nan 0.000 0.408 28 E N -0.641 119.297 120.200 -0.436 0.000 2.106 28 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 28 E C -0.029 175.909 176.600 -1.105 0.000 0.984 28 E CA 1.150 57.087 56.400 -0.771 0.000 0.806 28 E CB -0.094 29.030 29.700 -0.960 0.000 0.750 28 E HN 0.645 nan 8.360 nan 0.000 0.458 29 Y N -0.450 119.615 120.300 -0.391 0.000 2.837 29 Y HA 0.243 4.793 4.550 -0.000 0.000 0.356 29 Y C -1.776 173.923 175.900 -0.334 0.000 1.035 29 Y CA -2.111 55.759 58.100 -0.385 0.000 1.165 29 Y CB 1.365 39.467 38.460 -0.597 0.000 1.147 29 Y HN -0.005 nan 8.280 nan 0.000 0.628 30 P HA -0.243 nan 4.420 nan 0.000 0.217 30 P C 1.686 178.945 177.300 -0.069 0.000 1.148 30 P CA 2.153 65.184 63.100 -0.116 0.000 0.828 30 P CB 0.253 31.895 31.700 -0.096 0.000 0.783 31 S N -1.895 113.784 115.700 -0.035 0.000 2.474 31 S HA 0.066 4.536 4.470 -0.000 0.000 0.235 31 S C 1.762 176.352 174.600 -0.016 0.000 0.997 31 S CA 0.948 59.134 58.200 -0.022 0.000 0.949 31 S CB -1.404 61.792 63.200 -0.006 0.000 0.766 31 S HN 0.315 nan 8.310 nan 0.000 0.517 32 G N 0.268 109.062 108.800 -0.009 0.000 2.157 32 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.239 32 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.239 32 G C -0.226 174.802 174.900 0.212 0.000 0.982 32 G CA 0.225 45.388 45.100 0.105 0.000 0.650 32 G HN 0.574 nan 8.290 nan 0.000 0.527 33 L N 0.031 121.301 121.223 0.079 0.000 2.431 33 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 33 L C -0.043 176.870 176.870 0.072 0.000 0.978 33 L CA -0.866 54.047 54.840 0.121 0.000 0.822 33 L CB 2.285 44.250 42.059 -0.156 0.000 1.310 33 L HN 0.252 nan 8.230 nan 0.000 0.409 34 Q N 2.182 122.016 119.800 0.056 0.000 2.307 34 Q HA 0.522 4.862 4.340 -0.000 0.000 0.262 34 Q C -0.702 175.442 176.000 0.240 0.000 0.961 34 Q CA -0.592 55.047 55.803 -0.273 0.000 0.882 34 Q CB 1.942 30.325 28.738 -0.592 0.000 1.264 34 Q HN 0.715 nan 8.270 nan 0.000 0.446 35 T N 0.668 115.366 114.554 0.239 0.000 2.927 35 T HA 0.199 4.549 4.350 -0.000 0.000 0.281 35 T C 0.975 175.709 174.700 0.057 0.000 0.998 35 T CA -0.851 61.349 62.100 0.167 0.000 1.019 35 T CB 0.979 69.921 68.868 0.123 0.000 1.061 35 T HN 0.673 nan 8.240 nan 0.000 0.518 36 L N 0.621 121.590 121.223 -0.424 0.000 2.079 36 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 36 L C 2.403 179.186 176.870 -0.144 0.000 1.081 36 L CA 2.210 56.530 54.840 -0.867 0.000 0.752 36 L CB -1.429 39.951 42.059 -1.131 0.000 0.896 36 L HN 0.997 nan 8.230 nan 0.000 0.433 37 H N -0.063 118.937 119.070 -0.117 0.000 2.353 37 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 37 H C 2.019 177.407 175.328 0.100 0.000 1.090 37 H CA 2.323 58.371 56.048 0.000 0.000 1.327 37 H CB 0.021 29.785 29.762 0.002 0.000 1.383 37 H HN 0.586 nan 8.280 nan 0.000 0.508 38 E N -0.851 119.398 120.200 0.081 0.000 2.107 38 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 38 E C 1.918 178.629 176.600 0.184 0.000 0.982 38 E CA 0.692 57.153 56.400 0.100 0.000 0.809 38 E CB -0.275 29.604 29.700 0.299 0.000 0.756 38 E HN 0.470 nan 8.360 nan 0.000 0.459 39 F N 2.548 122.561 119.950 0.104 0.000 2.120 39 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 39 F C 1.892 177.771 175.800 0.131 0.000 1.095 39 F CA 1.669 59.783 58.000 0.189 0.000 1.249 39 F CB 0.133 39.330 39.000 0.329 0.000 0.995 39 F HN -0.191 nan 8.300 nan 0.000 0.480 40 K N -0.457 120.084 120.400 0.236 0.000 1.991 40 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 40 K C 1.967 178.554 176.600 -0.022 0.000 1.045 40 K CA 1.868 58.217 56.287 0.102 0.000 0.937 40 K CB -0.810 31.759 32.500 0.115 0.000 0.720 40 K HN 0.155 nan 8.250 nan 0.000 0.438 41 T N 2.566 117.058 114.554 -0.102 0.000 2.649 41 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 41 T C 1.779 176.450 174.700 -0.048 0.000 1.036 41 T CA 1.731 63.765 62.100 -0.110 0.000 1.157 41 T CB -0.390 68.376 68.868 -0.170 0.000 0.861 41 T HN 0.113 nan 8.240 nan 0.000 0.445 42 L N 0.600 121.809 121.223 -0.022 0.000 2.012 42 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 42 L C 1.878 178.714 176.870 -0.056 0.000 1.073 42 L CA 1.753 56.587 54.840 -0.009 0.000 0.748 42 L CB -0.472 41.619 42.059 0.053 0.000 0.891 42 L HN 0.286 nan 8.230 nan 0.000 0.431 43 L N -0.669 120.483 121.223 -0.118 0.000 2.629 43 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 43 L C 1.624 178.457 176.870 -0.061 0.000 1.151 43 L CA 0.476 55.242 54.840 -0.123 0.000 0.924 43 L CB -0.791 41.136 42.059 -0.221 0.000 1.137 43 L HN 0.575 nan 8.230 nan 0.000 0.457 44 G N 0.666 109.444 108.800 -0.037 0.000 2.257 44 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 44 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 44 G C 0.768 175.675 174.900 0.011 0.000 0.984 44 G CA 0.384 45.476 45.100 -0.013 0.000 0.626 44 G HN 0.372 nan 8.290 nan 0.000 0.540 45 L N 0.572 121.811 121.223 0.027 0.000 2.962 45 L HA 0.185 4.525 4.340 -0.000 0.000 0.263 45 L C 1.367 178.285 176.870 0.079 0.000 1.152 45 L CA 0.252 55.138 54.840 0.077 0.000 0.954 45 L CB -0.351 41.794 42.059 0.143 0.000 1.213 45 L HN 0.314 nan 8.230 nan 0.000 0.422 46 Q N 0.425 120.254 119.800 0.048 0.000 2.312 46 Q HA 0.406 4.746 4.340 -0.000 0.000 0.236 46 Q C 1.051 177.085 176.000 0.056 0.000 0.965 46 Q CA 0.644 56.478 55.803 0.050 0.000 0.894 46 Q CB 1.304 30.054 28.738 0.021 0.000 1.225 46 Q HN 0.298 nan 8.270 nan 0.000 0.478 47 G N 2.052 110.891 108.800 0.065 0.000 2.273 47 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 47 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 47 G C -0.371 174.559 174.900 0.050 0.000 1.047 47 G CA 0.385 45.518 45.100 0.055 0.000 0.869 47 G HN 0.341 nan 8.290 nan 0.000 0.502 48 L N 0.230 121.488 121.223 0.059 0.000 2.859 48 L HA 0.632 4.972 4.340 -0.000 0.000 0.181 48 L C 0.939 177.837 176.870 0.048 0.000 1.196 48 L CA 0.054 54.928 54.840 0.057 0.000 1.062 48 L CB 0.055 42.160 42.059 0.078 0.000 1.961 48 L HN 0.681 nan 8.230 nan 0.000 0.507 49 N N -2.685 116.044 118.700 0.047 0.000 2.225 49 N HA 0.487 5.227 4.740 -0.000 0.000 0.298 49 N C 0.211 175.744 175.510 0.038 0.000 1.076 49 N CA 0.018 53.090 53.050 0.037 0.000 0.792 49 N CB 0.973 39.477 38.487 0.028 0.000 1.498 49 N HN 0.475 nan 8.380 nan 0.000 0.474 50 Q N 1.245 121.063 119.800 0.030 0.000 2.410 50 Q HA -0.454 3.886 4.340 -0.000 0.000 0.227 50 Q C 1.827 177.849 176.000 0.037 0.000 1.099 50 Q CA 3.541 59.361 55.803 0.028 0.000 0.988 50 Q CB -1.807 26.942 28.738 0.020 0.000 1.051 50 Q HN 0.876 nan 8.270 nan 0.000 0.518 51 K N 0.115 120.537 120.400 0.036 0.000 2.026 51 K HA 0.197 4.517 4.320 -0.000 0.000 0.208 51 K C 2.296 178.941 176.600 0.075 0.000 1.048 51 K CA 2.295 58.608 56.287 0.043 0.000 0.929 51 K CB -0.847 31.668 32.500 0.025 0.000 0.713 51 K HN 0.744 nan 8.250 nan 0.000 0.439 52 A N 0.970 123.835 122.820 0.075 0.000 1.872 52 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 52 A C 2.170 179.842 177.584 0.145 0.000 1.187 52 A CA 1.625 53.734 52.037 0.121 0.000 0.614 52 A CB -0.884 18.169 19.000 0.088 0.000 0.826 52 A HN 0.544 nan 8.150 nan 0.000 0.442 53 N N -0.388 118.371 118.700 0.098 0.000 2.520 53 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 53 N C 1.575 177.126 175.510 0.069 0.000 1.068 53 N CA 1.050 54.151 53.050 0.084 0.000 0.911 53 N CB -0.058 38.466 38.487 0.062 0.000 0.961 53 N HN 0.442 nan 8.380 nan 0.000 0.446 54 K N 0.264 120.710 120.400 0.077 0.000 2.141 54 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 54 K C 1.880 178.523 176.600 0.072 0.000 1.045 54 K CA 0.792 57.114 56.287 0.057 0.000 0.971 54 K CB -0.547 31.984 32.500 0.052 0.000 0.795 54 K HN 0.268 nan 8.250 nan 0.000 0.459 55 H N 1.105 120.197 119.070 0.037 0.000 2.387 55 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 55 H C 1.778 177.151 175.328 0.075 0.000 1.090 55 H CA 1.758 57.834 56.048 0.046 0.000 1.332 55 H CB -0.027 29.772 29.762 0.062 0.000 1.386 55 H HN 0.087 nan 8.280 nan 0.000 0.516 56 I N 1.121 121.613 120.570 -0.129 0.000 2.493 56 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 56 I C 1.268 177.365 176.117 -0.034 0.000 1.160 56 I CA 1.167 62.422 61.300 -0.075 0.000 1.445 56 I CB -0.811 37.274 38.000 0.142 0.000 1.086 56 I HN 0.386 nan 8.210 nan 0.000 0.433 57 D N 0.216 120.591 120.400 -0.042 0.000 2.194 57 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 57 D C 2.205 178.458 176.300 -0.078 0.000 0.964 57 D CA 0.724 54.689 54.000 -0.058 0.000 0.846 57 D CB -0.060 40.706 40.800 -0.056 0.000 0.962 57 D HN 0.414 nan 8.370 nan 0.000 0.490 58 Q N 0.148 119.879 119.800 -0.115 0.000 2.224 58 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 58 Q C 2.192 178.043 176.000 -0.248 0.000 0.970 58 Q CA 0.563 56.276 55.803 -0.152 0.000 0.865 58 Q CB 0.304 28.974 28.738 -0.113 0.000 0.922 58 Q HN 0.168 nan 8.270 nan 0.000 0.445 59 V N 0.001 119.746 119.914 -0.282 0.000 2.283 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.243 59 V C 1.887 177.833 176.094 -0.247 0.000 1.039 59 V CA 1.851 63.965 62.300 -0.310 0.000 1.016 59 V CB -0.698 30.947 31.823 -0.296 0.000 0.650 59 V HN 0.376 nan 8.190 nan 0.000 0.449 60 Y N 1.555 121.617 120.300 -0.397 0.000 2.241 60 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 60 Y C 2.384 178.097 175.900 -0.312 0.000 1.166 60 Y CA 2.235 59.966 58.100 -0.614 0.000 1.203 60 Y CB -0.278 37.694 38.460 -0.813 0.000 0.977 60 Y HN 0.379 nan 8.280 nan 0.000 0.529 61 N N -0.520 118.104 118.700 -0.127 0.000 2.171 61 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 61 N C 1.840 177.202 175.510 -0.247 0.000 1.021 61 N CA 2.024 54.989 53.050 -0.142 0.000 0.854 61 N CB -0.481 37.948 38.487 -0.097 0.000 0.994 61 N HN 0.484 nan 8.380 nan 0.000 0.426 62 T N -2.580 111.757 114.554 -0.361 0.000 2.897 62 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 62 T C 1.663 176.129 174.700 -0.391 0.000 1.084 62 T CA 1.055 62.903 62.100 -0.421 0.000 1.123 62 T CB -0.707 67.800 68.868 -0.601 0.000 0.865 62 T HN 0.216 nan 8.240 nan 0.000 0.496 63 F N 1.490 121.342 119.950 -0.164 0.000 2.262 63 F HA 0.219 4.746 4.527 -0.000 0.000 0.292 63 F C 1.426 177.078 175.800 -0.246 0.000 1.081 63 F CA -0.129 57.751 58.000 -0.199 0.000 1.355 63 F CB 0.048 38.886 39.000 -0.269 0.000 1.069 63 F HN 0.132 nan 8.300 nan 0.000 0.506 64 D N 0.917 121.205 120.400 -0.185 0.000 2.545 64 D HA -0.015 4.625 4.640 -0.000 0.000 0.227 64 D C 1.377 177.636 176.300 -0.069 0.000 1.150 64 D CA 0.327 54.237 54.000 -0.149 0.000 1.046 64 D CB 0.204 40.879 40.800 -0.208 0.000 1.098 64 D HN 0.235 nan 8.370 nan 0.000 0.502 65 T N 0.360 114.893 114.554 -0.036 0.000 2.759 65 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 65 T C 1.352 176.041 174.700 -0.019 0.000 1.042 65 T CA 1.119 63.200 62.100 -0.031 0.000 1.140 65 T CB -0.298 68.557 68.868 -0.021 0.000 0.864 65 T HN 0.405 nan 8.240 nan 0.000 0.455 66 N N 1.062 119.762 118.700 0.001 0.000 2.322 66 N HA -0.016 4.724 4.740 -0.000 0.000 0.216 66 N C -0.200 175.325 175.510 0.025 0.000 1.144 66 N CA -0.101 52.958 53.050 0.015 0.000 0.830 66 N CB -0.267 38.239 38.487 0.031 0.000 1.034 66 N HN 0.153 nan 8.380 nan 0.000 0.484 67 K N 1.280 121.687 120.400 0.011 0.000 3.139 67 K HA -0.188 4.132 4.320 -0.000 0.000 0.261 67 K C 0.005 176.633 176.600 0.046 0.000 0.895 67 K CA 1.178 57.474 56.287 0.015 0.000 0.664 67 K CB -1.834 30.665 32.500 -0.002 0.000 1.388 67 K HN 0.710 nan 8.250 nan 0.000 0.472 68 D N -1.326 119.128 120.400 0.091 0.000 2.339 68 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 68 D C 1.256 177.650 176.300 0.156 0.000 1.050 68 D CA 0.668 54.757 54.000 0.149 0.000 0.856 68 D CB 0.182 41.108 40.800 0.209 0.000 0.922 68 D HN 0.384 nan 8.370 nan 0.000 0.518 69 G N -0.652 108.178 108.800 0.051 0.000 2.234 69 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 69 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 69 G C 0.005 174.721 174.900 -0.307 0.000 0.997 69 G CA 0.163 45.161 45.100 -0.170 0.000 0.623 69 G HN 0.335 nan 8.290 nan 0.000 0.514 70 F N -0.874 119.182 119.950 0.176 0.000 2.639 70 F HA 0.780 5.307 4.527 -0.000 0.000 0.339 70 F C 0.202 176.072 175.800 0.116 0.000 1.071 70 F CA -1.258 56.861 58.000 0.199 0.000 0.994 70 F CB 2.085 41.169 39.000 0.141 0.000 1.341 70 F HN -0.044 nan 8.300 nan 0.000 0.498 71 V N 1.632 121.758 119.914 0.353 0.000 2.325 71 V HA 0.246 4.366 4.120 -0.000 0.000 0.280 71 V C -1.042 175.228 176.094 0.293 0.000 1.016 71 V CA -0.729 61.682 62.300 0.184 0.000 0.818 71 V CB 0.808 32.689 31.823 0.096 0.000 1.019 71 V HN 0.761 nan 8.190 nan 0.000 0.434 72 D N 2.690 123.216 120.400 0.210 0.000 2.466 72 D HA 0.179 4.819 4.640 -0.000 0.000 0.262 72 D C 1.090 177.348 176.300 -0.070 0.000 1.177 72 D CA -0.673 53.452 54.000 0.208 0.000 1.035 72 D CB 0.701 41.593 40.800 0.153 0.000 1.105 72 D HN 0.194 nan 8.370 nan 0.000 0.551 73 F N -0.285 119.412 119.950 -0.422 0.000 2.154 73 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 73 F C 1.763 177.427 175.800 -0.227 0.000 1.087 73 F CA 1.236 58.815 58.000 -0.702 0.000 1.274 73 F CB -0.195 38.568 39.000 -0.396 0.000 1.009 73 F HN 0.209 nan 8.300 nan 0.000 0.485 74 L N 0.268 121.369 121.223 -0.203 0.000 2.017 74 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 74 L C 2.362 179.096 176.870 -0.227 0.000 1.073 74 L CA 1.938 56.640 54.840 -0.230 0.000 0.745 74 L CB -1.471 40.538 42.059 -0.084 0.000 0.894 74 L HN 0.253 nan 8.230 nan 0.000 0.432 75 E N -1.108 119.015 120.200 -0.129 0.000 2.072 75 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 75 E C 2.070 178.589 176.600 -0.134 0.000 0.985 75 E CA 1.186 57.534 56.400 -0.088 0.000 0.801 75 E CB -0.288 29.401 29.700 -0.018 0.000 0.750 75 E HN 0.365 nan 8.360 nan 0.000 0.452 76 F N 1.749 121.493 119.950 -0.343 0.000 2.091 76 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 76 F C 2.030 177.576 175.800 -0.423 0.000 1.103 76 F CA 1.291 59.067 58.000 -0.373 0.000 1.228 76 F CB -0.051 38.601 39.000 -0.580 0.000 0.984 76 F HN -0.062 nan 8.300 nan 0.000 0.477 77 I N 1.178 121.375 120.570 -0.622 0.000 2.127 77 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 77 I C 2.827 178.613 176.117 -0.552 0.000 1.075 77 I CA 1.623 62.497 61.300 -0.711 0.000 1.334 77 I CB -2.032 35.583 38.000 -0.642 0.000 1.040 77 I HN 0.316 nan 8.210 nan 0.000 0.405 78 A N 0.590 123.183 122.820 -0.379 0.000 2.032 78 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 78 A C 2.502 179.937 177.584 -0.249 0.000 1.165 78 A CA 2.091 53.980 52.037 -0.247 0.000 0.645 78 A CB -0.641 18.274 19.000 -0.143 0.000 0.807 78 A HN 0.477 nan 8.150 nan 0.000 0.453 79 A N -0.293 122.308 122.820 -0.365 0.000 1.832 79 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 79 A C 2.359 179.637 177.584 -0.510 0.000 1.204 79 A CA 1.906 53.675 52.037 -0.446 0.000 0.606 79 A CB -1.372 17.211 19.000 -0.694 0.000 0.849 79 A HN 1.237 nan 8.150 nan 0.000 0.445 80 V N 0.331 119.814 119.914 -0.718 0.000 2.453 80 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 80 V C 1.882 177.696 176.094 -0.468 0.000 1.068 80 V CA 2.860 64.772 62.300 -0.647 0.000 1.070 80 V CB -1.182 30.076 31.823 -0.942 0.000 0.664 80 V HN 0.510 nan 8.190 nan 0.000 0.461 81 N N 0.693 119.136 118.700 -0.429 0.000 2.013 81 N HA -0.149 4.591 4.740 -0.000 0.000 0.195 81 N C 1.959 177.311 175.510 -0.263 0.000 1.051 81 N CA 2.068 54.937 53.050 -0.301 0.000 0.851 81 N CB -0.861 37.478 38.487 -0.247 0.000 1.044 81 N HN 0.541 nan 8.380 nan 0.000 0.422 82 L N 1.371 122.445 121.223 -0.249 0.000 2.013 82 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 82 L C 1.904 178.550 176.870 -0.373 0.000 1.073 82 L CA 1.636 56.325 54.840 -0.251 0.000 0.753 82 L CB -0.748 41.207 42.059 -0.173 0.000 0.890 82 L HN 0.159 nan 8.230 nan 0.000 0.432 83 I N -0.348 119.999 120.570 -0.371 0.000 2.252 83 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 83 I C 2.548 178.458 176.117 -0.345 0.000 1.102 83 I CA 1.383 62.434 61.300 -0.416 0.000 1.385 83 I CB -0.235 37.607 38.000 -0.264 0.000 1.064 83 I HN 0.235 nan 8.210 nan 0.000 0.414 84 M N -0.125 119.319 119.600 -0.260 0.000 2.619 84 M HA -0.027 4.452 4.480 -0.000 0.000 0.251 84 M C 0.671 176.867 176.300 -0.173 0.000 1.106 84 M CA 0.107 55.298 55.300 -0.182 0.000 1.086 84 M CB -0.174 32.345 32.600 -0.136 0.000 1.465 84 M HN 0.111 nan 8.290 nan 0.000 0.506 85 Q N 1.908 121.579 119.800 -0.215 0.000 2.431 85 Q HA -0.155 4.185 4.340 -0.000 0.000 0.349 85 Q C 0.833 176.748 176.000 -0.142 0.000 1.119 85 Q CA 1.142 56.839 55.803 -0.177 0.000 1.065 85 Q CB 0.528 29.139 28.738 -0.211 0.000 1.149 85 Q HN 0.326 nan 8.270 nan 0.000 0.403 86 E N 2.698 122.840 120.200 -0.096 0.000 2.042 86 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 86 E C -0.359 176.207 176.600 -0.056 0.000 0.974 86 E CA 0.443 56.802 56.400 -0.068 0.000 0.806 86 E CB 0.196 29.868 29.700 -0.046 0.000 0.769 86 E HN 0.664 nan 8.360 nan 0.000 0.451 87 K N 0.339 120.711 120.400 -0.046 0.000 2.237 87 K HA 0.098 4.418 4.320 -0.000 0.000 0.270 87 K C 0.897 177.479 176.600 -0.029 0.000 1.015 87 K CA -0.342 55.931 56.287 -0.025 0.000 0.949 87 K CB 0.757 33.248 32.500 -0.015 0.000 0.976 87 K HN -0.065 nan 8.250 nan 0.000 0.472 88 M N 1.360 120.964 119.600 0.006 0.000 2.229 88 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 88 M C 1.530 177.865 176.300 0.058 0.000 1.063 88 M CA 1.250 56.570 55.300 0.033 0.000 1.114 88 M CB -1.190 31.472 32.600 0.104 0.000 1.387 88 M HN 0.881 nan 8.290 nan 0.000 0.420 89 E N 0.553 120.786 120.200 0.054 0.000 2.654 89 E HA -0.311 4.039 4.350 -0.000 0.000 0.247 89 E C 1.738 178.388 176.600 0.084 0.000 0.985 89 E CA 2.260 58.697 56.400 0.061 0.000 1.260 89 E CB -0.359 29.357 29.700 0.027 0.000 1.214 89 E HN 0.477 nan 8.360 nan 0.000 0.499 90 Q N -0.043 119.782 119.800 0.041 0.000 2.170 90 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 90 Q C 2.216 178.276 176.000 0.100 0.000 0.976 90 Q CA 1.160 56.994 55.803 0.052 0.000 0.858 90 Q CB -0.279 28.454 28.738 -0.008 0.000 0.907 90 Q HN 0.319 nan 8.270 nan 0.000 0.433 91 K N 0.149 120.578 120.400 0.048 0.000 2.148 91 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 91 K C 2.178 179.034 176.600 0.427 0.000 1.050 91 K CA 0.516 56.858 56.287 0.092 0.000 0.942 91 K CB 0.033 32.427 32.500 -0.176 0.000 0.724 91 K HN 0.127 nan 8.250 nan 0.000 0.446 92 L N 0.822 122.308 121.223 0.438 0.000 2.044 92 L HA -0.162 4.177 4.340 -0.000 0.000 0.205 92 L C 2.217 179.433 176.870 0.577 0.000 1.075 92 L CA 1.016 56.243 54.840 0.644 0.000 0.747 92 L CB -0.406 41.935 42.059 0.471 0.000 0.903 92 L HN 0.057 nan 8.230 nan 0.000 0.435 93 K N -0.389 120.224 120.400 0.356 0.000 2.074 93 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 93 K C 1.823 178.583 176.600 0.266 0.000 1.048 93 K CA 1.906 58.348 56.287 0.259 0.000 0.926 93 K CB -0.624 31.975 32.500 0.165 0.000 0.713 93 K HN 0.381 nan 8.250 nan 0.000 0.444 94 W N 0.951 122.291 121.300 0.067 0.000 2.329 94 W HA -0.263 4.397 4.660 0.000 0.000 0.324 94 W C 2.104 178.545 176.519 -0.129 0.000 1.222 94 W CA 1.657 58.964 57.345 -0.063 0.000 1.270 94 W CB -0.895 28.517 29.460 -0.081 0.000 1.167 94 W HN 0.068 nan 8.180 nan 0.000 0.467 95 Y N -0.752 119.740 120.300 0.319 0.000 2.040 95 Y HA -0.395 4.155 4.550 -0.000 0.000 0.275 95 Y C 2.498 177.927 175.900 -0.785 0.000 1.171 95 Y CA 2.057 60.043 58.100 -0.190 0.000 1.123 95 Y CB -1.380 37.307 38.460 0.378 0.000 0.963 95 Y HN 0.048 nan 8.280 nan 0.000 0.493 96 F N 1.528 121.267 119.950 -0.353 0.000 2.043 96 F HA -0.353 4.174 4.527 -0.000 0.000 0.297 96 F C 2.566 178.073 175.800 -0.489 0.000 1.121 96 F CA 2.360 59.957 58.000 -0.672 0.000 1.199 96 F CB -0.568 38.078 39.000 -0.590 0.000 0.968 96 F HN 0.039 nan 8.300 nan 0.000 0.478 97 K N 0.245 120.471 120.400 -0.291 0.000 2.074 97 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 97 K C 2.067 178.355 176.600 -0.519 0.000 1.048 97 K CA 2.084 58.161 56.287 -0.350 0.000 0.926 97 K CB -1.107 31.257 32.500 -0.227 0.000 0.713 97 K HN 0.456 nan 8.250 nan 0.000 0.444 98 L N 0.621 121.413 121.223 -0.720 0.000 2.131 98 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 98 L C 1.927 178.552 176.870 -0.409 0.000 1.092 98 L CA 1.515 55.919 54.840 -0.727 0.000 0.759 98 L CB -0.240 41.156 42.059 -1.105 0.000 0.903 98 L HN 0.297 nan 8.230 nan 0.000 0.435 99 Y N -1.805 118.278 120.300 -0.361 0.000 2.347 99 Y HA -0.010 4.540 4.550 -0.000 0.000 0.294 99 Y C 0.946 176.633 175.900 -0.354 0.000 1.117 99 Y CA -0.149 57.770 58.100 -0.301 0.000 1.184 99 Y CB -0.141 38.149 38.460 -0.284 0.000 1.047 99 Y HN 0.111 nan 8.280 nan 0.000 0.546 100 D N 1.636 121.792 120.400 -0.407 0.000 2.482 100 D HA 0.059 4.699 4.640 -0.000 0.000 0.244 100 D C 0.962 177.122 176.300 -0.233 0.000 1.242 100 D CA 0.368 54.127 54.000 -0.401 0.000 1.097 100 D CB 0.583 41.017 40.800 -0.609 0.000 1.109 100 D HN 0.309 nan 8.370 nan 0.000 0.510 101 A N 3.702 126.436 122.820 -0.144 0.000 1.845 101 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 101 A C 1.758 179.288 177.584 -0.090 0.000 1.195 101 A CA 1.721 53.696 52.037 -0.103 0.000 0.616 101 A CB -0.551 18.412 19.000 -0.061 0.000 0.832 101 A HN 0.624 nan 8.150 nan 0.000 0.443 102 D N -1.686 118.672 120.400 -0.070 0.000 2.378 102 D HA 0.234 4.873 4.640 -0.000 0.000 0.222 102 D C 1.194 177.461 176.300 -0.055 0.000 0.980 102 D CA 1.062 55.031 54.000 -0.051 0.000 0.907 102 D CB -0.745 40.036 40.800 -0.032 0.000 0.899 102 D HN 0.908 nan 8.370 nan 0.000 0.527 103 G N 1.076 109.828 108.800 -0.080 0.000 2.179 103 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.257 103 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.257 103 G C 0.848 175.727 174.900 -0.034 0.000 1.010 103 G CA 0.624 45.682 45.100 -0.070 0.000 0.736 103 G HN 0.612 nan 8.290 nan 0.000 0.513 104 N N -0.054 118.630 118.700 -0.027 0.000 2.459 104 N HA 0.305 5.045 4.740 -0.000 0.000 0.181 104 N C 1.742 177.275 175.510 0.037 0.000 1.046 104 N CA 1.467 54.520 53.050 0.006 0.000 0.904 104 N CB -0.361 38.133 38.487 0.012 0.000 0.964 104 N HN 1.715 nan 8.380 nan 0.000 0.444 105 G N -0.919 107.907 108.800 0.044 0.000 2.142 105 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.225 105 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.225 105 G C -0.301 174.760 174.900 0.269 0.000 1.015 105 G CA 0.211 45.401 45.100 0.150 0.000 0.716 105 G HN 1.246 nan 8.290 nan 0.000 0.508 106 S N -1.074 114.734 115.700 0.180 0.000 2.428 106 S HA 0.464 4.934 4.470 -0.000 0.000 0.269 106 S C -0.324 174.326 174.600 0.084 0.000 1.026 106 S CA -0.744 57.625 58.200 0.282 0.000 1.019 106 S CB 0.286 63.620 63.200 0.223 0.000 1.191 106 S HN 0.899 nan 8.310 nan 0.000 0.429 107 I N 4.235 124.775 120.570 -0.049 0.000 2.769 107 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 107 I C 0.966 177.152 176.117 0.116 0.000 1.173 107 I CA 0.388 61.631 61.300 -0.095 0.000 1.389 107 I CB -0.188 37.707 38.000 -0.175 0.000 1.404 107 I HN 0.794 nan 8.210 nan 0.000 0.544 108 D N 6.230 126.720 120.400 0.150 0.000 2.478 108 D HA 0.259 4.899 4.640 -0.000 0.000 0.274 108 D C 1.213 177.790 176.300 0.461 0.000 1.234 108 D CA -0.083 54.103 54.000 0.310 0.000 1.069 108 D CB 0.539 41.432 40.800 0.155 0.000 1.113 108 D HN 0.314 nan 8.370 nan 0.000 0.571 109 K N -0.260 120.427 120.400 0.478 0.000 2.057 109 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 109 K C 1.875 178.612 176.600 0.228 0.000 1.050 109 K CA 1.444 58.021 56.287 0.484 0.000 0.935 109 K CB -1.302 31.255 32.500 0.096 0.000 0.715 109 K HN 0.482 nan 8.250 nan 0.000 0.439 110 N N 0.661 119.438 118.700 0.129 0.000 2.006 110 N HA -0.171 4.569 4.740 -0.000 0.000 0.196 110 N C 1.951 177.495 175.510 0.057 0.000 1.057 110 N CA 1.883 54.976 53.050 0.071 0.000 0.853 110 N CB -0.330 38.182 38.487 0.042 0.000 1.051 110 N HN 0.689 nan 8.380 nan 0.000 0.423 111 E N 1.200 121.426 120.200 0.043 0.000 2.065 111 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 111 E C 2.145 178.735 176.600 -0.017 0.000 1.016 111 E CA 0.939 57.341 56.400 0.004 0.000 0.818 111 E CB -0.400 29.292 29.700 -0.014 0.000 0.749 111 E HN 0.305 nan 8.360 nan 0.000 0.453 112 L N 1.241 122.471 121.223 0.012 0.000 2.081 112 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 112 L C 2.379 179.276 176.870 0.046 0.000 1.080 112 L CA 0.979 55.816 54.840 -0.005 0.000 0.754 112 L CB -0.145 41.913 42.059 -0.002 0.000 0.893 112 L HN 0.280 nan 8.230 nan 0.000 0.433 113 L N -0.395 120.872 121.223 0.074 0.000 2.023 113 L HA -0.241 4.099 4.340 -0.000 0.000 0.205 113 L C 2.030 178.921 176.870 0.034 0.000 1.073 113 L CA 2.394 57.276 54.840 0.070 0.000 0.745 113 L CB -1.060 41.035 42.059 0.061 0.000 0.900 113 L HN 0.306 nan 8.230 nan 0.000 0.435 114 D N -0.324 120.079 120.400 0.006 0.000 2.149 114 D HA -0.283 4.357 4.640 -0.000 0.000 0.194 114 D C 2.332 178.590 176.300 -0.070 0.000 1.001 114 D CA 1.701 55.691 54.000 -0.017 0.000 0.849 114 D CB -0.050 40.740 40.800 -0.015 0.000 0.939 114 D HN 0.258 nan 8.370 nan 0.000 0.449 115 M N -0.547 118.972 119.600 -0.135 0.000 2.059 115 M HA -0.175 4.304 4.480 -0.000 0.000 0.259 115 M C 2.037 178.178 176.300 -0.265 0.000 1.072 115 M CA 1.370 56.494 55.300 -0.293 0.000 1.117 115 M CB -0.817 31.436 32.600 -0.579 0.000 1.320 115 M HN 0.169 nan 8.290 nan 0.000 0.408 116 F N 1.518 121.259 119.950 -0.347 0.000 2.154 116 F HA -0.296 4.231 4.527 -0.000 0.000 0.301 116 F C 2.111 177.721 175.800 -0.316 0.000 1.087 116 F CA 1.690 59.422 58.000 -0.447 0.000 1.274 116 F CB -0.400 38.190 39.000 -0.683 0.000 1.009 116 F HN 0.162 nan 8.300 nan 0.000 0.485 117 M N 0.449 120.091 119.600 0.070 0.000 2.080 117 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 117 M C 2.552 178.772 176.300 -0.133 0.000 1.068 117 M CA 1.791 57.109 55.300 0.030 0.000 1.109 117 M CB -1.882 30.744 32.600 0.043 0.000 1.342 117 M HN 0.347 nan 8.290 nan 0.000 0.405 118 A N -0.558 122.150 122.820 -0.186 0.000 1.930 118 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 118 A C 2.335 179.746 177.584 -0.289 0.000 1.175 118 A CA 1.527 53.426 52.037 -0.230 0.000 0.627 118 A CB -0.877 17.901 19.000 -0.370 0.000 0.815 118 A HN 0.316 nan 8.150 nan 0.000 0.443 119 V N -0.220 119.455 119.914 -0.398 0.000 2.626 119 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 119 V C 3.178 179.030 176.094 -0.405 0.000 1.067 119 V CA 2.327 64.393 62.300 -0.390 0.000 1.081 119 V CB -1.286 30.239 31.823 -0.498 0.000 0.686 119 V HN 0.801 nan 8.190 nan 0.000 0.468 120 Q N -0.397 119.106 119.800 -0.495 0.000 2.245 120 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 120 Q C 2.213 178.112 176.000 -0.169 0.000 0.955 120 Q CA 1.429 57.010 55.803 -0.371 0.000 0.870 120 Q CB -0.792 27.756 28.738 -0.316 0.000 0.945 120 Q HN 0.711 nan 8.270 nan 0.000 0.461 121 A N 0.267 123.009 122.820 -0.129 0.000 2.121 121 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 121 A C 1.312 178.886 177.584 -0.017 0.000 1.154 121 A CA 1.426 53.435 52.037 -0.047 0.000 0.679 121 A CB 0.014 19.004 19.000 -0.017 0.000 0.795 121 A HN 0.959 nan 8.150 nan 0.000 0.458 122 L N -3.213 117.991 121.223 -0.032 0.000 3.313 122 L HA 0.588 4.928 4.340 -0.000 0.000 0.320 122 L C -0.884 175.970 176.870 -0.027 0.000 1.304 122 L CA -0.550 54.292 54.840 0.003 0.000 0.920 122 L CB -0.517 41.580 42.059 0.064 0.000 1.357 122 L HN 0.014 nan 8.230 nan 0.000 0.602 123 N N 0.022 118.683 118.700 -0.065 0.000 3.134 123 N HA 0.295 5.035 4.740 -0.000 0.000 0.235 123 N C 0.046 175.500 175.510 -0.093 0.000 1.092 123 N CA 0.168 53.170 53.050 -0.079 0.000 1.038 123 N CB 2.022 40.440 38.487 -0.116 0.000 1.684 123 N HN 0.120 nan 8.380 nan 0.000 0.551 124 G N 0.724 109.489 108.800 -0.057 0.000 3.379 124 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.253 124 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.253 124 G C 0.530 175.408 174.900 -0.037 0.000 1.262 124 G CA 0.157 45.234 45.100 -0.040 0.000 0.959 124 G HN 0.445 nan 8.290 nan 0.000 0.524 125 Q N 0.719 120.465 119.800 -0.090 0.000 3.120 125 Q HA -0.196 4.143 4.340 -0.000 0.000 0.368 125 Q C 1.288 177.314 176.000 0.043 0.000 1.306 125 Q CA 0.514 56.271 55.803 -0.076 0.000 0.806 125 Q CB 0.397 28.967 28.738 -0.280 0.000 1.338 125 Q HN 0.712 nan 8.270 nan 0.000 0.593 126 Q N 1.472 121.310 119.800 0.063 0.000 2.841 126 Q HA 0.126 4.466 4.340 -0.000 0.000 0.198 126 Q C -0.238 175.841 176.000 0.131 0.000 1.135 126 Q CA 0.725 56.580 55.803 0.086 0.000 1.167 126 Q CB -0.584 28.200 28.738 0.077 0.000 1.288 126 Q HN 0.834 nan 8.270 nan 0.000 0.670 127 T N -0.839 113.774 114.554 0.100 0.000 2.822 127 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 127 T C 0.626 175.401 174.700 0.125 0.000 0.991 127 T CA 1.197 63.351 62.100 0.091 0.000 1.176 127 T CB -0.683 68.222 68.868 0.062 0.000 0.951 127 T HN 1.446 nan 8.240 nan 0.000 0.526 128 L N 2.377 123.654 121.223 0.090 0.000 4.931 128 L HA 0.604 4.944 4.340 -0.000 0.000 0.503 128 L C 0.875 177.598 176.870 -0.245 0.000 0.912 128 L CA 0.166 55.021 54.840 0.025 0.000 1.950 128 L CB -1.704 40.475 42.059 0.200 0.000 1.595 128 L HN 1.046 nan 8.230 nan 0.000 0.561 129 S N 0.455 116.087 115.700 -0.114 0.000 2.516 129 S HA 0.168 4.638 4.470 -0.000 0.000 0.285 129 S C -0.082 174.393 174.600 -0.208 0.000 1.312 129 S CA 0.448 58.571 58.200 -0.128 0.000 1.026 129 S CB 0.855 64.032 63.200 -0.037 0.000 0.801 129 S HN 0.530 nan 8.310 nan 0.000 0.504 130 P HA -0.294 nan 4.420 nan 0.000 0.225 130 P C 1.594 178.838 177.300 -0.095 0.000 0.810 130 P CA 3.079 66.101 63.100 -0.129 0.000 1.060 130 P CB -0.574 31.094 31.700 -0.053 0.000 0.728 131 E N -0.172 120.000 120.200 -0.047 0.000 2.000 131 E HA -0.319 4.031 4.350 -0.000 0.000 0.199 131 E C 1.866 178.452 176.600 -0.024 0.000 1.011 131 E CA 2.306 58.695 56.400 -0.019 0.000 0.836 131 E CB -1.730 27.967 29.700 -0.005 0.000 0.778 131 E HN 0.530 nan 8.360 nan 0.000 0.462 132 E N -0.982 119.203 120.200 -0.025 0.000 2.340 132 E HA -0.290 4.060 4.350 -0.000 0.000 0.246 132 E C 1.910 178.496 176.600 -0.024 0.000 1.077 132 E CA 2.196 58.586 56.400 -0.016 0.000 1.060 132 E CB -0.542 29.151 29.700 -0.011 0.000 0.935 132 E HN 0.582 nan 8.360 nan 0.000 0.495 133 F N 1.003 120.822 119.950 -0.219 0.000 2.075 133 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 133 F C 2.211 177.914 175.800 -0.162 0.000 1.113 133 F CA 1.318 59.177 58.000 -0.236 0.000 1.218 133 F CB -0.109 38.580 39.000 -0.519 0.000 0.984 133 F HN -0.021 nan 8.300 nan 0.000 0.472 134 I N 1.215 121.790 120.570 0.008 0.000 2.145 134 I HA -0.375 3.795 4.170 -0.000 0.000 0.244 134 I C 2.021 178.054 176.117 -0.140 0.000 1.075 134 I CA 1.596 62.894 61.300 -0.002 0.000 1.332 134 I CB -1.764 36.291 38.000 0.092 0.000 1.033 134 I HN 0.328 nan 8.210 nan 0.000 0.410 135 N N 1.052 119.660 118.700 -0.153 0.000 2.083 135 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 135 N C 2.102 177.487 175.510 -0.207 0.000 1.047 135 N CA 0.822 53.722 53.050 -0.249 0.000 0.845 135 N CB -0.745 37.790 38.487 0.080 0.000 1.025 135 N HN 0.308 nan 8.380 nan 0.000 0.428 136 L N 1.357 122.509 121.223 -0.119 0.000 2.357 136 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 136 L C 1.278 178.021 176.870 -0.213 0.000 1.123 136 L CA 0.977 55.750 54.840 -0.112 0.000 0.782 136 L CB 0.184 42.180 42.059 -0.105 0.000 0.910 136 L HN -0.043 nan 8.230 nan 0.000 0.442 137 V N -2.528 117.170 119.914 -0.360 0.000 3.484 137 V HA -0.035 4.085 4.120 -0.000 0.000 0.252 137 V C 1.597 177.511 176.094 -0.299 0.000 1.282 137 V CA 0.198 62.242 62.300 -0.426 0.000 1.104 137 V CB 0.198 31.499 31.823 -0.870 0.000 0.868 137 V HN 0.243 nan 8.190 nan 0.000 0.457 138 F N 1.023 120.709 119.950 -0.439 0.000 2.367 138 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 138 F C 2.413 178.039 175.800 -0.290 0.000 1.094 138 F CA 1.330 59.112 58.000 -0.363 0.000 1.409 138 F CB -0.087 38.661 39.000 -0.420 0.000 1.064 138 F HN 0.262 nan 8.300 nan 0.000 0.528 139 H N -0.749 118.436 119.070 0.192 0.000 2.399 139 H HA 0.127 4.683 4.556 -0.000 0.000 0.300 139 H C 2.325 177.688 175.328 0.058 0.000 1.048 139 H CA 1.474 57.586 56.048 0.107 0.000 1.370 139 H CB -0.958 28.828 29.762 0.041 0.000 1.428 139 H HN 0.178 nan 8.280 nan 0.000 0.534 140 K N 1.475 121.929 120.400 0.091 0.000 2.519 140 K HA 0.034 4.353 4.320 -0.000 0.000 0.196 140 K C 1.913 178.518 176.600 0.008 0.000 1.041 140 K CA 1.212 57.515 56.287 0.027 0.000 0.954 140 K CB -0.702 31.778 32.500 -0.033 0.000 0.774 140 K HN 0.392 nan 8.250 nan 0.000 0.480 141 I N -1.329 119.255 120.570 0.024 0.000 4.033 141 I HA 0.088 4.258 4.170 -0.000 0.000 0.296 141 I C 0.207 176.378 176.117 0.091 0.000 1.210 141 I CA -0.417 60.891 61.300 0.014 0.000 1.341 141 I CB 0.682 38.644 38.000 -0.064 0.000 1.369 141 I HN 0.124 nan 8.210 nan 0.000 0.453 142 D N 2.613 123.131 120.400 0.197 0.000 2.416 142 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 142 D C 1.066 177.472 176.300 0.177 0.000 1.250 142 D CA 0.317 54.477 54.000 0.266 0.000 0.967 142 D CB 0.425 41.517 40.800 0.487 0.000 1.059 142 D HN 0.185 nan 8.370 nan 0.000 0.512 143 I N 2.720 123.363 120.570 0.121 0.000 2.086 143 I HA -0.269 3.901 4.170 -0.000 0.000 0.233 143 I C 1.914 178.076 176.117 0.074 0.000 1.060 143 I CA 0.973 62.322 61.300 0.083 0.000 1.326 143 I CB -0.465 37.571 38.000 0.059 0.000 1.067 143 I HN 0.383 nan 8.210 nan 0.000 0.398 144 N N 1.454 120.196 118.700 0.070 0.000 2.635 144 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 144 N C 0.343 175.887 175.510 0.058 0.000 1.155 144 N CA 0.493 53.575 53.050 0.054 0.000 0.927 144 N CB -1.021 37.496 38.487 0.051 0.000 0.976 144 N HN 0.367 nan 8.380 nan 0.000 0.448 145 N N 0.363 119.114 118.700 0.085 0.000 2.676 145 N HA -0.213 4.527 4.740 -0.000 0.000 0.290 145 N C -1.318 174.218 175.510 0.042 0.000 1.109 145 N CA 1.003 54.103 53.050 0.083 0.000 0.779 145 N CB -0.686 37.836 38.487 0.057 0.000 0.947 145 N HN 0.572 nan 8.380 nan 0.000 0.566 146 D N 0.550 120.984 120.400 0.057 0.000 2.462 146 D HA 0.288 4.928 4.640 -0.000 0.000 0.221 146 D C 1.475 177.771 176.300 -0.008 0.000 1.173 146 D CA 0.191 54.208 54.000 0.029 0.000 0.831 146 D CB -0.195 40.638 40.800 0.054 0.000 1.001 146 D HN 0.535 nan 8.370 nan 0.000 0.499 147 G N 0.005 108.752 108.800 -0.087 0.000 2.196 147 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.268 147 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.268 147 G C 0.180 175.018 174.900 -0.105 0.000 0.975 147 G CA 0.711 45.622 45.100 -0.315 0.000 0.648 147 G HN 0.512 nan 8.290 nan 0.000 0.538 148 E N -0.909 119.381 120.200 0.150 0.000 2.221 148 E HA 0.771 5.121 4.350 -0.000 0.000 0.268 148 E C -0.819 176.032 176.600 0.418 0.000 0.933 148 E CA -0.936 55.631 56.400 0.279 0.000 0.809 148 E CB 1.183 30.980 29.700 0.162 0.000 1.190 148 E HN 0.177 nan 8.360 nan 0.000 0.406 149 L N 3.547 124.992 121.223 0.369 0.000 2.427 149 L HA 0.386 4.726 4.340 -0.000 0.000 0.264 149 L C -0.542 176.530 176.870 0.335 0.000 0.989 149 L CA -0.282 54.739 54.840 0.303 0.000 0.865 149 L CB 1.079 43.214 42.059 0.126 0.000 1.209 149 L HN 0.755 nan 8.230 nan 0.000 0.430 150 T N 0.503 115.198 114.554 0.233 0.000 2.813 150 T HA 0.117 4.467 4.350 -0.000 0.000 0.297 150 T C 1.285 175.924 174.700 -0.102 0.000 1.036 150 T CA -0.639 61.543 62.100 0.137 0.000 1.044 150 T CB 0.718 69.624 68.868 0.063 0.000 0.993 150 T HN 0.517 nan 8.240 nan 0.000 0.535 151 L N 0.714 121.588 121.223 -0.582 0.000 2.450 151 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 151 L C 1.955 178.648 176.870 -0.295 0.000 1.149 151 L CA 1.633 55.831 54.840 -1.069 0.000 0.816 151 L CB -0.926 40.504 42.059 -1.048 0.000 0.932 151 L HN 0.782 nan 8.230 nan 0.000 0.449 152 E N -0.118 120.005 120.200 -0.127 0.000 2.065 152 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 152 E C 1.758 178.370 176.600 0.021 0.000 0.960 152 E CA 0.539 56.920 56.400 -0.031 0.000 0.824 152 E CB -0.485 29.204 29.700 -0.019 0.000 0.793 152 E HN 0.462 nan 8.360 nan 0.000 0.459 153 E N 0.533 120.762 120.200 0.048 0.000 2.171 153 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 153 E C 1.782 178.441 176.600 0.098 0.000 0.997 153 E CA 1.030 57.474 56.400 0.073 0.000 0.810 153 E CB -0.298 29.466 29.700 0.106 0.000 0.738 153 E HN 0.197 nan 8.360 nan 0.000 0.467 154 F N 1.112 121.049 119.950 -0.021 0.000 2.009 154 F HA -0.180 4.347 4.527 -0.000 0.000 0.293 154 F C 2.106 177.921 175.800 0.026 0.000 1.156 154 F CA 1.434 59.453 58.000 0.032 0.000 1.168 154 F CB -0.239 38.813 39.000 0.087 0.000 0.981 154 F HN -0.133 nan 8.300 nan 0.000 0.475 155 I N 0.804 121.408 120.570 0.055 0.000 2.290 155 I HA -0.411 3.759 4.170 -0.000 0.000 0.253 155 I C 1.742 177.798 176.117 -0.101 0.000 1.112 155 I CA 1.788 63.056 61.300 -0.052 0.000 1.377 155 I CB -0.662 37.380 38.000 0.069 0.000 1.060 155 I HN 0.360 nan 8.210 nan 0.000 0.428 156 N N 0.632 119.294 118.700 -0.064 0.000 2.148 156 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 156 N C 1.946 177.401 175.510 -0.093 0.000 1.031 156 N CA 1.389 54.405 53.050 -0.057 0.000 0.848 156 N CB -0.573 37.901 38.487 -0.022 0.000 1.005 156 N HN 0.298 nan 8.380 nan 0.000 0.427 157 G N 1.085 109.821 108.800 -0.106 0.000 2.503 157 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.221 157 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.221 157 G C 1.399 176.190 174.900 -0.182 0.000 1.131 157 G CA 0.779 45.803 45.100 -0.127 0.000 0.756 157 G HN 0.170 nan 8.290 nan 0.000 0.572 158 M N 0.793 120.227 119.600 -0.278 0.000 2.202 158 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 158 M C 2.523 178.717 176.300 -0.176 0.000 1.063 158 M CA 1.414 56.540 55.300 -0.289 0.000 1.097 158 M CB -0.517 31.862 32.600 -0.368 0.000 1.382 158 M HN 0.328 nan 8.290 nan 0.000 0.413 159 A N -0.269 122.479 122.820 -0.121 0.000 2.460 159 A HA 0.353 4.673 4.320 -0.000 0.000 0.258 159 A C 1.522 179.066 177.584 -0.067 0.000 1.300 159 A CA 0.863 52.854 52.037 -0.076 0.000 0.913 159 A CB -0.417 18.558 19.000 -0.041 0.000 1.031 159 A HN 0.431 nan 8.150 nan 0.000 0.512 160 K N -1.599 118.752 120.400 -0.081 0.000 2.614 160 K HA 0.482 4.801 4.320 -0.000 0.000 0.190 160 K C -0.175 176.383 176.600 -0.070 0.000 1.255 160 K CA 0.780 57.030 56.287 -0.062 0.000 1.099 160 K CB -0.744 31.727 32.500 -0.047 0.000 1.023 160 K HN 0.748 nan 8.250 nan 0.000 0.576 161 D N 0.031 120.375 120.400 -0.093 0.000 2.849 161 D HA 0.472 5.112 4.640 -0.000 0.000 0.314 161 D C 1.118 177.361 176.300 -0.095 0.000 1.210 161 D CA 0.810 54.753 54.000 -0.094 0.000 0.756 161 D CB -0.190 40.539 40.800 -0.119 0.000 1.222 161 D HN 0.576 nan 8.370 nan 0.000 0.521 162 Q N -0.945 118.806 119.800 -0.082 0.000 2.438 162 Q HA -0.221 4.119 4.340 -0.000 0.000 0.216 162 Q C 1.819 177.791 176.000 -0.046 0.000 0.996 162 Q CA 3.449 59.205 55.803 -0.079 0.000 0.923 162 Q CB -1.712 26.993 28.738 -0.054 0.000 0.921 162 Q HN 1.122 nan 8.270 nan 0.000 0.448 163 D N 0.462 120.844 120.400 -0.030 0.000 2.084 163 D HA 0.055 4.695 4.640 -0.000 0.000 0.196 163 D C 2.078 178.450 176.300 0.120 0.000 0.985 163 D CA 2.290 56.313 54.000 0.038 0.000 0.826 163 D CB -0.432 40.353 40.800 -0.025 0.000 0.978 163 D HN 0.975 nan 8.370 nan 0.000 0.456 164 L N -1.915 119.317 121.223 0.015 0.000 2.095 164 L HA 0.133 4.473 4.340 -0.000 0.000 0.204 164 L C 2.605 179.474 176.870 -0.002 0.000 1.080 164 L CA 0.919 55.823 54.840 0.106 0.000 0.759 164 L CB -0.427 41.612 42.059 -0.033 0.000 0.914 164 L HN 0.248 nan 8.230 nan 0.000 0.439 165 L N 1.868 123.007 121.223 -0.139 0.000 2.010 165 L HA -0.274 4.066 4.340 -0.000 0.000 0.219 165 L C 2.836 179.496 176.870 -0.349 0.000 1.077 165 L CA 2.924 57.573 54.840 -0.318 0.000 0.773 165 L CB -1.444 40.417 42.059 -0.329 0.000 0.892 165 L HN 0.567 nan 8.230 nan 0.000 0.436 166 E N -0.720 119.377 120.200 -0.172 0.000 2.110 166 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 166 E C 1.978 178.564 176.600 -0.023 0.000 0.988 166 E CA 1.969 58.314 56.400 -0.092 0.000 0.804 166 E CB -0.919 28.768 29.700 -0.022 0.000 0.745 166 E HN 0.585 nan 8.360 nan 0.000 0.458 167 I N 0.141 120.725 120.570 0.025 0.000 2.193 167 I HA -0.128 4.042 4.170 -0.000 0.000 0.240 167 I C 2.625 178.753 176.117 0.019 0.000 1.084 167 I CA 0.637 61.936 61.300 -0.001 0.000 1.365 167 I CB -0.343 37.667 38.000 0.018 0.000 1.064 167 I HN 0.226 nan 8.210 nan 0.000 0.410 168 V N 0.238 120.181 119.914 0.049 0.000 2.233 168 V HA -0.409 3.711 4.120 -0.000 0.000 0.252 168 V C 2.332 178.466 176.094 0.066 0.000 1.063 168 V CA 2.347 64.685 62.300 0.064 0.000 1.032 168 V CB -0.959 30.890 31.823 0.043 0.000 0.645 168 V HN 0.412 nan 8.190 nan 0.000 0.446 169 Y N -0.336 119.892 120.300 -0.120 0.000 2.224 169 Y HA -0.274 4.276 4.550 -0.000 0.000 0.289 169 Y C 2.660 178.640 175.900 0.133 0.000 1.146 169 Y CA 1.442 59.579 58.100 0.062 0.000 1.182 169 Y CB -0.204 38.322 38.460 0.110 0.000 0.983 169 Y HN 0.190 nan 8.280 nan 0.000 0.524 170 K N 0.138 120.677 120.400 0.232 0.000 2.281 170 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 170 K C 2.374 179.068 176.600 0.157 0.000 1.046 170 K CA 0.988 57.353 56.287 0.130 0.000 0.938 170 K CB -0.123 32.392 32.500 0.026 0.000 0.737 170 K HN 0.113 nan 8.250 nan 0.000 0.458 171 S N -0.173 115.671 115.700 0.241 0.000 2.349 171 S HA -0.144 4.326 4.470 -0.000 0.000 0.216 171 S C 0.263 175.220 174.600 0.596 0.000 1.033 171 S CA 0.814 59.239 58.200 0.374 0.000 1.021 171 S CB -0.093 63.417 63.200 0.518 0.000 0.968 171 S HN 0.235 nan 8.310 nan 0.000 0.426 172 F N 2.529 122.774 119.950 0.492 0.000 2.434 172 F HA 0.377 4.904 4.527 -0.000 0.000 0.355 172 F C 0.764 176.553 175.800 -0.017 0.000 1.115 172 F CA -1.833 56.281 58.000 0.190 0.000 1.010 172 F CB 1.167 40.185 39.000 0.029 0.000 1.234 172 F HN 0.301 nan 8.300 nan 0.000 0.439 173 D N 5.799 125.935 120.400 -0.441 0.000 2.149 173 D HA -0.289 4.351 4.640 -0.000 0.000 0.194 173 D C 1.377 177.579 176.300 -0.163 0.000 1.001 173 D CA 1.161 55.000 54.000 -0.268 0.000 0.849 173 D CB -1.165 39.485 40.800 -0.250 0.000 0.939 173 D HN 0.696 nan 8.370 nan 0.000 0.449 174 F N 0.249 119.864 119.950 -0.560 0.000 2.139 174 F HA -0.160 4.367 4.527 -0.000 0.000 0.120 174 F C 0.199 175.883 175.800 -0.192 0.000 1.078 174 F CA -0.107 57.696 58.000 -0.330 0.000 0.705 174 F CB -1.023 37.850 39.000 -0.212 0.000 0.565 174 F HN -0.130 nan 8.300 nan 0.000 0.773 175 S N 0.054 115.796 115.700 0.070 0.000 3.798 175 S HA -0.049 4.420 4.470 -0.000 0.000 0.227 175 S C 1.117 175.715 174.600 -0.004 0.000 1.126 175 S CA 0.223 58.437 58.200 0.023 0.000 1.030 175 S CB -0.097 63.134 63.200 0.052 0.000 1.189 175 S HN 0.559 nan 8.310 nan 0.000 0.464 176 N N 2.419 121.105 118.700 -0.024 0.000 2.142 176 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 176 N C 1.600 177.077 175.510 -0.055 0.000 1.023 176 N CA 1.373 54.399 53.050 -0.042 0.000 0.852 176 N CB -0.714 37.733 38.487 -0.067 0.000 0.998 176 N HN 0.211 nan 8.380 nan 0.000 0.424 177 V N 1.199 121.058 119.914 -0.091 0.000 2.252 177 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 177 V C 2.271 178.348 176.094 -0.028 0.000 1.056 177 V CA 1.380 63.633 62.300 -0.078 0.000 1.022 177 V CB -0.730 31.043 31.823 -0.084 0.000 0.641 177 V HN 0.264 nan 8.190 nan 0.000 0.445 178 L N 1.164 122.373 121.223 -0.024 0.000 2.127 178 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 178 L C 2.659 179.528 176.870 -0.003 0.000 1.089 178 L CA 2.707 57.530 54.840 -0.028 0.000 0.757 178 L CB -1.017 41.009 42.059 -0.056 0.000 0.899 178 L HN 0.333 nan 8.230 nan 0.000 0.434 179 R N -0.509 119.988 120.500 -0.006 0.000 2.090 179 R HA -0.012 4.327 4.340 -0.000 0.000 0.228 179 R C 2.317 178.624 176.300 0.011 0.000 1.110 179 R CA 1.725 57.827 56.100 0.003 0.000 0.973 179 R CB -1.976 28.323 30.300 -0.002 0.000 0.869 179 R HN 0.465 nan 8.270 nan 0.000 0.440 180 V N 0.125 120.042 119.914 0.006 0.000 2.488 180 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 180 V C 2.218 178.343 176.094 0.051 0.000 1.046 180 V CA 1.587 63.897 62.300 0.017 0.000 1.053 180 V CB -0.312 31.510 31.823 -0.001 0.000 0.679 180 V HN 0.576 nan 8.190 nan 0.000 0.458 181 I N -0.006 120.603 120.570 0.066 0.000 2.099 181 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 181 I C 2.614 178.813 176.117 0.137 0.000 1.066 181 I CA 2.222 63.601 61.300 0.131 0.000 1.324 181 I CB -0.666 37.402 38.000 0.113 0.000 1.037 181 I HN 0.354 nan 8.210 nan 0.000 0.401 182 C N 0.678 120.037 119.300 0.097 0.000 2.437 182 C HA -0.062 4.398 4.460 -0.000 0.000 0.283 182 C C 1.726 176.746 174.990 0.050 0.000 1.424 182 C CA 0.569 59.635 59.018 0.080 0.000 1.782 182 C CB -1.652 26.123 27.740 0.059 0.000 1.833 182 C HN 0.474 nan 8.230 nan 0.000 0.532 183 N N 0.470 119.195 118.700 0.041 0.000 2.327 183 N HA 0.285 5.025 4.740 -0.000 0.000 0.231 183 N C 0.482 176.007 175.510 0.025 0.000 1.130 183 N CA 0.289 53.353 53.050 0.025 0.000 0.845 183 N CB 0.328 38.825 38.487 0.016 0.000 1.073 183 N HN 0.498 nan 8.380 nan 0.000 0.496 184 G N -0.442 108.382 108.800 0.040 0.000 5.061 184 G HA2 0.041 4.001 3.960 -0.000 0.000 0.213 184 G HA3 0.041 4.001 3.960 -0.000 0.000 0.213 184 G C -0.335 174.601 174.900 0.060 0.000 1.463 184 G CA -0.471 44.651 45.100 0.037 0.000 0.617 184 G HN 0.093 nan 8.290 nan 0.000 0.289 185 K N 0.000 120.423 120.400 0.039 0.000 2.780 185 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 185 K CA 0.000 56.297 56.287 0.016 0.000 0.838 185 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543