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 2vvo_1_B DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.945 174.900 0.074 0.000 0.946 3 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 4 M N 1.391 121.193 119.600 0.336 0.000 2.314 4 M HA 0.491 4.969 4.480 -0.002 0.000 0.342 4 M C 0.562 176.908 176.300 0.076 0.000 1.171 4 M CA -0.936 54.454 55.300 0.151 0.000 1.098 4 M CB 1.591 34.220 32.600 0.047 0.000 1.559 4 M HN 0.644 nan 8.290 nan 0.000 0.459 5 R N 1.269 121.762 120.500 -0.010 0.000 2.340 5 R HA 0.553 4.892 4.340 -0.002 0.000 0.300 5 R C -1.576 174.645 176.300 -0.132 0.000 1.069 5 R CA -0.229 55.808 56.100 -0.104 0.000 0.984 5 R CB 0.576 30.791 30.300 -0.141 0.000 1.003 5 R HN 0.540 nan 8.270 nan 0.000 0.459 6 V N 6.032 125.832 119.914 -0.190 0.000 2.447 6 V HA 0.241 4.360 4.120 -0.002 0.000 0.292 6 V C -1.113 174.879 176.094 -0.170 0.000 1.021 6 V CA -0.874 61.369 62.300 -0.095 0.000 0.850 6 V CB 1.108 32.923 31.823 -0.014 0.000 1.005 6 V HN 0.688 nan 8.190 nan 0.000 0.426 7 Y N 5.133 125.471 120.300 0.064 0.000 2.359 7 Y HA 0.560 5.108 4.550 -0.002 0.000 0.334 7 Y C 0.118 176.054 175.900 0.059 0.000 1.058 7 Y CA -0.212 57.924 58.100 0.059 0.000 1.244 7 Y CB 0.884 39.379 38.460 0.059 0.000 1.187 7 Y HN 0.479 nan 8.280 nan 0.000 0.510 8 L N 3.469 124.799 121.223 0.179 0.000 2.341 8 L HA 0.789 5.127 4.340 -0.002 0.000 0.278 8 L C 0.388 177.332 176.870 0.122 0.000 1.005 8 L CA -0.436 54.471 54.840 0.112 0.000 0.818 8 L CB 1.878 43.969 42.059 0.053 0.000 1.259 8 L HN 0.753 nan 8.230 nan 0.000 0.418 9 G N 1.573 110.438 108.800 0.109 0.000 2.524 9 G HA2 0.877 4.836 3.960 -0.002 0.000 0.310 9 G HA3 0.877 4.836 3.960 -0.002 0.000 0.310 9 G C -1.685 173.253 174.900 0.063 0.000 1.279 9 G CA -0.470 44.709 45.100 0.130 0.000 0.974 9 G HN 0.803 nan 8.290 nan 0.000 0.484 10 A N 1.402 124.207 122.820 -0.026 0.000 2.589 10 A HA 0.718 5.037 4.320 -0.002 0.000 0.296 10 A C -0.818 176.594 177.584 -0.287 0.000 1.062 10 A CA -0.608 51.380 52.037 -0.082 0.000 0.686 10 A CB 1.698 20.660 19.000 -0.064 0.000 1.282 10 A HN 0.893 nan 8.150 nan 0.000 0.404 11 D N -0.031 120.300 120.400 -0.115 0.000 2.539 11 D HA 0.192 4.831 4.640 -0.002 0.000 0.276 11 D C 1.356 177.565 176.300 -0.152 0.000 1.206 11 D CA 0.257 54.175 54.000 -0.136 0.000 1.081 11 D CB -0.134 40.687 40.800 0.034 0.000 1.142 11 D HN 0.722 nan 8.370 nan 0.000 0.595 12 H N -1.312 117.711 119.070 -0.078 0.000 2.422 12 H HA -0.071 4.483 4.556 -0.003 0.000 0.298 12 H C 1.480 176.891 175.328 0.139 0.000 1.098 12 H CA 1.582 57.547 56.048 -0.138 0.000 1.315 12 H CB -0.595 28.882 29.762 -0.476 0.000 1.382 12 H HN 0.436 nan 8.280 nan 0.000 0.523 13 A N 1.053 123.680 122.820 -0.321 0.000 2.066 13 A HA 0.086 4.404 4.320 -0.002 0.000 0.218 13 A C 2.596 180.189 177.584 0.016 0.000 1.157 13 A CA 1.068 53.065 52.037 -0.068 0.000 0.670 13 A CB -0.644 18.243 19.000 -0.189 0.000 0.804 13 A HN 0.600 nan 8.150 nan 0.000 0.453 14 G N -2.882 105.915 108.800 -0.005 0.000 3.159 14 G HA2 0.162 4.121 3.960 -0.002 0.000 0.232 14 G HA3 0.162 4.121 3.960 -0.002 0.000 0.232 14 G C 1.063 175.986 174.900 0.039 0.000 1.116 14 G CA 0.557 45.661 45.100 0.008 0.000 0.767 14 G HN 0.445 nan 8.290 nan 0.000 0.547 15 Y N 1.733 122.034 120.300 0.002 0.000 2.114 15 Y HA -0.139 4.409 4.550 -0.003 0.000 0.284 15 Y C 2.577 178.497 175.900 0.034 0.000 1.143 15 Y CA 2.086 60.197 58.100 0.019 0.000 1.135 15 Y CB 0.188 38.713 38.460 0.108 0.000 0.980 15 Y HN 0.160 nan 8.280 nan 0.000 0.499 16 E N 0.054 120.267 120.200 0.021 0.000 2.077 16 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 16 E C 2.213 178.741 176.600 -0.121 0.000 0.989 16 E CA 1.232 57.576 56.400 -0.092 0.000 0.800 16 E CB -0.701 29.022 29.700 0.037 0.000 0.746 16 E HN 0.473 nan 8.360 nan 0.000 0.452 17 L N 1.917 123.103 121.223 -0.062 0.000 2.042 17 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 17 L C 2.382 179.197 176.870 -0.091 0.000 1.076 17 L CA 1.953 56.757 54.840 -0.059 0.000 0.749 17 L CB -0.548 41.495 42.059 -0.027 0.000 0.893 17 L HN -0.011 nan 8.230 nan 0.000 0.432 18 K N -1.193 119.134 120.400 -0.121 0.000 2.044 18 K HA -0.253 4.066 4.320 -0.002 0.000 0.210 18 K C 2.031 178.539 176.600 -0.154 0.000 1.049 18 K CA 1.881 58.089 56.287 -0.130 0.000 0.927 18 K CB -0.130 32.281 32.500 -0.149 0.000 0.713 18 K HN 0.405 nan 8.250 nan 0.000 0.443 19 Q N 0.259 119.908 119.800 -0.253 0.000 2.124 19 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 19 Q C 2.186 178.125 176.000 -0.103 0.000 0.977 19 Q CA 1.314 56.992 55.803 -0.208 0.000 0.850 19 Q CB -0.309 28.258 28.738 -0.286 0.000 0.901 19 Q HN 0.224 nan 8.270 nan 0.000 0.429 20 R N 0.937 121.383 120.500 -0.089 0.000 2.075 20 R HA 0.020 4.359 4.340 -0.002 0.000 0.232 20 R C 2.168 178.467 176.300 -0.002 0.000 1.126 20 R CA 0.997 57.073 56.100 -0.041 0.000 0.963 20 R CB -0.584 29.687 30.300 -0.048 0.000 0.858 20 R HN 0.261 nan 8.270 nan 0.000 0.435 21 I N -0.101 120.460 120.570 -0.015 0.000 2.226 21 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 21 I C 2.056 178.205 176.117 0.053 0.000 1.100 21 I CA 1.192 62.509 61.300 0.028 0.000 1.374 21 I CB -0.229 37.769 38.000 -0.003 0.000 1.057 21 I HN 0.131 nan 8.210 nan 0.000 0.413 22 I N 0.698 121.272 120.570 0.007 0.000 2.151 22 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 22 I C 2.466 178.596 176.117 0.022 0.000 1.080 22 I CA 1.689 62.993 61.300 0.006 0.000 1.339 22 I CB -0.432 37.556 38.000 -0.020 0.000 1.039 22 I HN 0.258 nan 8.210 nan 0.000 0.409 23 E N -0.365 119.850 120.200 0.024 0.000 2.058 23 E HA -0.316 4.033 4.350 -0.002 0.000 0.194 23 E C 2.108 178.744 176.600 0.061 0.000 0.997 23 E CA 1.733 58.153 56.400 0.033 0.000 0.801 23 E CB -0.261 29.456 29.700 0.029 0.000 0.746 23 E HN 0.513 nan 8.360 nan 0.000 0.450 24 H N 0.591 119.659 119.070 -0.003 0.000 2.321 24 H HA -0.061 4.494 4.556 -0.001 0.000 0.300 24 H C 1.958 177.309 175.328 0.038 0.000 1.087 24 H CA 1.524 57.579 56.048 0.011 0.000 1.319 24 H CB -0.156 29.607 29.762 0.003 0.000 1.379 24 H HN 0.042 nan 8.280 nan 0.000 0.501 25 L N 0.098 121.342 121.223 0.034 0.000 2.046 25 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 25 L C 2.565 179.450 176.870 0.025 0.000 1.077 25 L CA 1.572 56.432 54.840 0.035 0.000 0.747 25 L CB -0.369 41.724 42.059 0.056 0.000 0.896 25 L HN 0.280 nan 8.230 nan 0.000 0.432 26 K N -0.128 120.273 120.400 0.001 0.000 2.009 26 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 26 K C 2.100 178.670 176.600 -0.050 0.000 1.049 26 K CA 1.642 57.918 56.287 -0.018 0.000 0.929 26 K CB -0.227 32.265 32.500 -0.012 0.000 0.714 26 K HN 0.385 nan 8.250 nan 0.000 0.440 27 Q N -0.178 119.583 119.800 -0.066 0.000 2.291 27 Q HA -0.101 4.238 4.340 -0.002 0.000 0.206 27 Q C 1.429 177.353 176.000 -0.127 0.000 0.976 27 Q CA 1.604 57.356 55.803 -0.084 0.000 0.875 27 Q CB 0.026 28.724 28.738 -0.065 0.000 0.927 27 Q HN 0.456 nan 8.270 nan 0.000 0.450 28 T N -4.505 109.948 114.554 -0.168 0.000 3.134 28 T HA 0.402 4.751 4.350 -0.002 0.000 0.260 28 T C 1.021 175.593 174.700 -0.213 0.000 1.027 28 T CA 0.230 62.232 62.100 -0.163 0.000 0.913 28 T CB 0.914 69.659 68.868 -0.205 0.000 1.046 28 T HN 0.329 nan 8.240 nan 0.000 0.553 29 G N 1.264 109.937 108.800 -0.211 0.000 2.130 29 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 29 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 29 G C -0.144 174.510 174.900 -0.410 0.000 0.999 29 G CA -0.218 44.708 45.100 -0.290 0.000 0.686 29 G HN 0.677 nan 8.290 nan 0.000 0.515 30 H N -0.329 118.698 119.070 -0.072 0.000 2.649 30 H HA 0.623 5.178 4.556 -0.002 0.000 0.337 30 H C -0.250 175.040 175.328 -0.064 0.000 1.282 30 H CA -0.466 55.544 56.048 -0.064 0.000 1.333 30 H CB 1.609 31.335 29.762 -0.059 0.000 1.787 30 H HN 0.269 nan 8.280 nan 0.000 0.632 31 E N 2.505 122.750 120.200 0.074 0.000 2.489 31 E HA 0.233 4.581 4.350 -0.002 0.000 0.232 31 E C -2.674 173.892 176.600 -0.056 0.000 0.990 31 E CA -2.026 54.367 56.400 -0.013 0.000 0.768 31 E CB 1.024 30.699 29.700 -0.042 0.000 1.270 31 E HN 0.288 nan 8.360 nan 0.000 0.423 32 P HA 0.217 nan 4.420 nan 0.000 0.275 32 P C -0.427 176.823 177.300 -0.084 0.000 1.228 32 P CA -0.131 62.934 63.100 -0.059 0.000 0.786 32 P CB 1.266 32.956 31.700 -0.016 0.000 0.927 33 I N 1.945 122.447 120.570 -0.113 0.000 2.468 33 I HA 0.210 4.379 4.170 -0.002 0.000 0.285 33 I C -0.037 176.112 176.117 0.054 0.000 1.039 33 I CA -0.647 60.617 61.300 -0.060 0.000 1.074 33 I CB 1.867 39.767 38.000 -0.165 0.000 1.228 33 I HN 0.170 nan 8.210 nan 0.000 0.436 34 D N 5.327 125.769 120.400 0.069 0.000 2.325 34 D HA 0.183 4.822 4.640 -0.002 0.000 0.251 34 D C 0.364 176.746 176.300 0.136 0.000 1.196 34 D CA -0.222 53.831 54.000 0.088 0.000 0.866 34 D CB 1.253 42.089 40.800 0.060 0.000 1.101 34 D HN 0.551 nan 8.370 nan 0.000 0.476 35 C N 3.259 122.660 119.300 0.168 0.000 2.754 35 C HA 0.587 5.046 4.460 -0.002 0.000 0.276 35 C C 1.128 176.266 174.990 0.247 0.000 1.264 35 C CA 0.182 59.320 59.018 0.200 0.000 1.700 35 C CB -1.312 26.553 27.740 0.208 0.000 1.885 35 C HN 0.844 nan 8.230 nan 0.000 0.607 36 G N 0.563 109.468 108.800 0.176 0.000 2.662 36 G HA2 0.343 4.302 3.960 -0.002 0.000 0.686 36 G HA3 0.343 4.302 3.960 -0.002 0.000 0.686 36 G C -0.385 174.373 174.900 -0.236 0.000 1.271 36 G CA -0.521 44.652 45.100 0.121 0.000 0.816 36 G HN 0.872 nan 8.290 nan 0.000 0.608 37 A N -0.269 122.061 122.820 -0.817 0.000 2.462 37 A HA 0.605 4.924 4.320 -0.002 0.000 0.243 37 A C 1.583 179.182 177.584 0.026 0.000 1.076 37 A CA 0.526 52.250 52.037 -0.521 0.000 0.773 37 A CB 0.258 18.882 19.000 -0.627 0.000 1.010 37 A HN 1.333 nan 8.150 nan 0.000 0.493 38 L N 1.169 122.446 121.223 0.090 0.000 2.509 38 L HA 0.129 4.468 4.340 -0.002 0.000 0.222 38 L C 1.292 178.274 176.870 0.186 0.000 1.123 38 L CA 0.513 55.459 54.840 0.178 0.000 0.856 38 L CB -0.413 41.722 42.059 0.127 0.000 0.985 38 L HN 0.908 nan 8.230 nan 0.000 0.456 39 R N -2.122 118.351 120.500 -0.046 0.000 2.836 39 R HA 0.243 4.582 4.340 -0.002 0.000 0.269 39 R C -1.225 174.611 176.300 -0.774 0.000 1.010 39 R CA -0.851 55.061 56.100 -0.313 0.000 0.930 39 R CB 0.858 31.091 30.300 -0.111 0.000 1.218 39 R HN -0.211 nan 8.270 nan 0.000 0.473 40 Y N 1.769 121.455 120.300 -1.022 0.000 2.605 40 Y HA 0.127 4.675 4.550 -0.003 0.000 0.336 40 Y C -0.762 174.967 175.900 -0.284 0.000 1.111 40 Y CA 0.575 58.269 58.100 -0.678 0.000 1.422 40 Y CB 0.671 38.874 38.460 -0.427 0.000 1.193 40 Y HN 0.649 nan 8.280 nan 0.000 0.526 41 D N 5.250 125.250 120.400 -0.667 0.000 2.473 41 D HA 0.298 4.937 4.640 -0.002 0.000 0.253 41 D C 0.438 176.320 176.300 -0.696 0.000 1.233 41 D CA 0.013 53.730 54.000 -0.472 0.000 0.908 41 D CB 1.448 42.126 40.800 -0.203 0.000 1.170 41 D HN 0.708 nan 8.370 nan 0.000 0.558 42 A N 3.507 125.861 122.820 -0.777 0.000 2.032 42 A HA -0.159 4.160 4.320 -0.002 0.000 0.221 42 A C 1.265 178.320 177.584 -0.881 0.000 1.165 42 A CA 1.333 52.887 52.037 -0.806 0.000 0.645 42 A CB 0.032 18.880 19.000 -0.253 0.000 0.807 42 A HN 0.560 nan 8.150 nan 0.000 0.453 43 D N -0.088 120.031 120.400 -0.468 0.000 2.369 43 D HA 0.044 4.683 4.640 -0.002 0.000 0.211 43 D C -0.119 176.117 176.300 -0.106 0.000 1.077 43 D CA 0.175 54.013 54.000 -0.271 0.000 0.842 43 D CB -0.084 40.631 40.800 -0.142 0.000 0.947 43 D HN 0.662 nan 8.370 nan 0.000 0.509 44 D N 0.661 121.042 120.400 -0.032 0.000 2.361 44 D HA 0.021 4.660 4.640 -0.002 0.000 0.239 44 D C -0.152 176.318 176.300 0.282 0.000 1.200 44 D CA 0.101 54.202 54.000 0.169 0.000 0.915 44 D CB 0.873 41.822 40.800 0.249 0.000 1.170 44 D HN -0.268 nan 8.370 nan 0.000 0.444 45 D N 0.310 120.831 120.400 0.202 0.000 2.381 45 D HA 0.067 4.706 4.640 -0.002 0.000 0.235 45 D C 0.620 176.966 176.300 0.077 0.000 1.068 45 D CA -0.477 53.559 54.000 0.060 0.000 0.832 45 D CB 0.815 41.558 40.800 -0.094 0.000 1.101 45 D HN 0.547 nan 8.370 nan 0.000 0.515 46 Y N 2.202 122.602 120.300 0.168 0.000 2.207 46 Y HA -0.035 4.514 4.550 -0.001 0.000 0.287 46 Y C -1.132 174.840 175.900 0.121 0.000 1.156 46 Y CA 0.811 59.034 58.100 0.205 0.000 1.182 46 Y CB -1.995 36.524 38.460 0.098 0.000 0.979 46 Y HN 0.258 nan 8.280 nan 0.000 0.521 47 P HA -0.245 nan 4.420 nan 0.000 0.215 47 P C 1.801 179.046 177.300 -0.092 0.000 1.157 47 P CA 2.788 65.802 63.100 -0.144 0.000 0.874 47 P CB -0.228 31.303 31.700 -0.281 0.000 0.790 48 A N -1.495 121.183 122.820 -0.237 0.000 1.902 48 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 48 A C 2.001 179.433 177.584 -0.254 0.000 1.181 48 A CA 1.558 53.408 52.037 -0.312 0.000 0.623 48 A CB -1.811 16.891 19.000 -0.496 0.000 0.818 48 A HN 0.141 nan 8.150 nan 0.000 0.443 49 F N -0.512 119.463 119.950 0.041 0.000 2.206 49 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 49 F C 2.654 178.492 175.800 0.064 0.000 1.090 49 F CA 0.967 59.003 58.000 0.060 0.000 1.323 49 F CB -0.679 38.368 39.000 0.079 0.000 1.028 49 F HN 0.233 nan 8.300 nan 0.000 0.492 50 C N 0.343 119.790 119.300 0.244 0.000 2.446 50 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 50 C C 2.738 177.786 174.990 0.097 0.000 1.275 50 C CA 0.447 59.566 59.018 0.169 0.000 1.727 50 C CB -1.060 26.798 27.740 0.196 0.000 2.010 50 C HN 0.419 nan 8.230 nan 0.000 0.486 51 I N 1.596 122.201 120.570 0.059 0.000 2.226 51 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 51 I C 2.757 178.876 176.117 0.004 0.000 1.100 51 I CA 1.505 62.816 61.300 0.017 0.000 1.374 51 I CB -0.523 37.468 38.000 -0.014 0.000 1.057 51 I HN 0.278 nan 8.210 nan 0.000 0.413 52 A N 0.820 123.648 122.820 0.013 0.000 1.851 52 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 52 A C 2.560 180.146 177.584 0.002 0.000 1.195 52 A CA 2.142 54.185 52.037 0.011 0.000 0.622 52 A CB -1.096 17.932 19.000 0.047 0.000 0.831 52 A HN 0.420 nan 8.150 nan 0.000 0.444 53 A N -0.339 122.517 122.820 0.061 0.000 1.908 53 A HA 0.113 4.432 4.320 -0.002 0.000 0.218 53 A C 2.521 180.104 177.584 -0.001 0.000 1.181 53 A CA 2.410 54.486 52.037 0.066 0.000 0.627 53 A CB -1.069 18.013 19.000 0.137 0.000 0.818 53 A HN 1.143 nan 8.150 nan 0.000 0.445 54 A N -1.285 121.542 122.820 0.012 0.000 1.898 54 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 54 A C 2.300 179.854 177.584 -0.049 0.000 1.181 54 A CA 2.202 54.239 52.037 -0.000 0.000 0.620 54 A CB -1.197 17.813 19.000 0.018 0.000 0.819 54 A HN 0.428 nan 8.150 nan 0.000 0.442 55 T N -0.214 114.300 114.554 -0.065 0.000 2.708 55 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 55 T C 2.128 176.730 174.700 -0.164 0.000 1.037 55 T CA 1.364 63.411 62.100 -0.088 0.000 1.146 55 T CB -0.209 68.617 68.868 -0.070 0.000 0.865 55 T HN 0.350 nan 8.240 nan 0.000 0.435 56 R N 0.938 121.269 120.500 -0.282 0.000 2.075 56 R HA 0.005 4.344 4.340 -0.002 0.000 0.232 56 R C 2.669 178.582 176.300 -0.646 0.000 1.126 56 R CA 1.284 57.039 56.100 -0.574 0.000 0.963 56 R CB -1.434 28.287 30.300 -0.966 0.000 0.858 56 R HN 0.390 nan 8.270 nan 0.000 0.435 57 T N 1.240 115.538 114.554 -0.427 0.000 2.708 57 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 57 T C 2.063 176.744 174.700 -0.032 0.000 1.037 57 T CA 1.414 63.462 62.100 -0.088 0.000 1.146 57 T CB -0.231 68.685 68.868 0.081 0.000 0.865 57 T HN -0.024 nan 8.240 nan 0.000 0.435 58 V N 1.592 121.474 119.914 -0.053 0.000 2.515 58 V HA -0.082 4.037 4.120 -0.002 0.000 0.250 58 V C 2.752 178.825 176.094 -0.035 0.000 1.058 58 V CA 1.474 63.755 62.300 -0.031 0.000 1.064 58 V CB -1.009 30.797 31.823 -0.029 0.000 0.675 58 V HN 0.527 nan 8.190 nan 0.000 0.461 59 A N -0.692 122.088 122.820 -0.067 0.000 2.167 59 A HA -0.076 4.242 4.320 -0.002 0.000 0.214 59 A C 1.248 178.820 177.584 -0.021 0.000 1.151 59 A CA 1.195 53.200 52.037 -0.053 0.000 0.735 59 A CB -0.167 18.784 19.000 -0.082 0.000 0.802 59 A HN 0.498 nan 8.150 nan 0.000 0.467 60 D N -0.304 120.096 120.400 0.001 0.000 2.502 60 D HA 0.346 4.985 4.640 -0.002 0.000 0.301 60 D C -3.017 173.333 176.300 0.082 0.000 1.202 60 D CA -2.397 51.647 54.000 0.074 0.000 0.878 60 D CB 0.588 41.496 40.800 0.181 0.000 1.062 60 D HN -0.012 nan 8.370 nan 0.000 0.499 61 P HA 0.206 nan 4.420 nan 0.000 0.262 61 P C 0.966 178.294 177.300 0.047 0.000 1.182 61 P CA 0.787 63.909 63.100 0.037 0.000 0.761 61 P CB 0.898 32.614 31.700 0.025 0.000 0.795 62 G N 1.692 110.516 108.800 0.039 0.000 2.232 62 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.226 62 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.226 62 G C 0.391 175.316 174.900 0.042 0.000 0.996 62 G CA 0.224 45.347 45.100 0.037 0.000 0.626 62 G HN 0.789 nan 8.290 nan 0.000 0.509 63 S N 0.160 115.910 115.700 0.083 0.000 2.669 63 S HA 0.851 5.319 4.470 -0.002 0.000 0.270 63 S C 0.186 174.849 174.600 0.105 0.000 1.225 63 S CA -0.526 57.742 58.200 0.114 0.000 0.991 63 S CB 2.056 65.423 63.200 0.278 0.000 0.987 63 S HN 0.698 nan 8.310 nan 0.000 0.552 64 L N -0.015 121.274 121.223 0.109 0.000 2.256 64 L HA 0.865 5.203 4.340 -0.002 0.000 0.261 64 L C 0.438 177.469 176.870 0.269 0.000 1.022 64 L CA -0.918 54.012 54.840 0.151 0.000 0.828 64 L CB 2.220 44.286 42.059 0.012 0.000 1.374 64 L HN 0.952 nan 8.230 nan 0.000 0.436 65 G N 0.445 109.444 108.800 0.331 0.000 2.696 65 G HA2 0.762 4.720 3.960 -0.002 0.000 0.295 65 G HA3 0.762 4.720 3.960 -0.002 0.000 0.295 65 G C -1.633 173.369 174.900 0.171 0.000 1.398 65 G CA -0.362 44.897 45.100 0.265 0.000 0.920 65 G HN 0.373 nan 8.290 nan 0.000 0.492 66 I N 1.041 121.667 120.570 0.094 0.000 2.534 66 I HA 0.408 4.577 4.170 -0.002 0.000 0.288 66 I C -0.229 175.889 176.117 0.003 0.000 1.077 66 I CA -1.232 60.052 61.300 -0.027 0.000 1.051 66 I CB 2.302 40.276 38.000 -0.043 0.000 1.234 66 I HN 0.425 nan 8.210 nan 0.000 0.425 67 V N 5.112 125.011 119.914 -0.025 0.000 2.459 67 V HA 0.664 4.783 4.120 -0.002 0.000 0.295 67 V C -0.924 175.156 176.094 -0.023 0.000 1.029 67 V CA -0.562 61.743 62.300 0.008 0.000 0.874 67 V CB 1.903 33.747 31.823 0.034 0.000 0.985 67 V HN 0.443 nan 8.190 nan 0.000 0.438 68 L N 4.855 126.071 121.223 -0.012 0.000 2.385 68 L HA 0.992 5.330 4.340 -0.002 0.000 0.273 68 L C 0.495 177.338 176.870 -0.045 0.000 0.990 68 L CA 0.392 55.213 54.840 -0.032 0.000 0.821 68 L CB 1.110 43.150 42.059 -0.031 0.000 1.279 68 L HN 1.097 nan 8.230 nan 0.000 0.412 69 G N 1.000 109.756 108.800 -0.073 0.000 2.976 69 G HA2 0.511 4.470 3.960 -0.002 0.000 0.276 69 G HA3 0.511 4.470 3.960 -0.002 0.000 0.276 69 G C 0.472 175.313 174.900 -0.098 0.000 1.207 69 G CA 0.234 45.265 45.100 -0.116 0.000 0.803 69 G HN 0.615 nan 8.290 nan 0.000 0.572 70 G N -0.130 108.598 108.800 -0.120 0.000 2.424 70 G HA2 0.084 4.043 3.960 -0.002 0.000 0.214 70 G HA3 0.084 4.043 3.960 -0.002 0.000 0.214 70 G C 1.921 176.776 174.900 -0.074 0.000 1.202 70 G CA 2.389 47.444 45.100 -0.075 0.000 0.793 70 G HN 1.390 nan 8.290 nan 0.000 0.534 71 S N -1.130 114.510 115.700 -0.101 0.000 2.511 71 S HA 0.386 4.855 4.470 -0.002 0.000 0.214 71 S C 1.972 176.521 174.600 -0.084 0.000 0.997 71 S CA 0.939 59.083 58.200 -0.094 0.000 0.908 71 S CB 0.373 63.513 63.200 -0.099 0.000 0.803 71 S HN 1.612 nan 8.310 nan 0.000 0.504 72 G N 2.298 111.035 108.800 -0.104 0.000 2.320 72 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.242 72 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.242 72 G C 1.067 175.903 174.900 -0.108 0.000 1.033 72 G CA 0.477 45.527 45.100 -0.082 0.000 0.620 72 G HN 0.470 nan 8.290 nan 0.000 0.517 73 N N 1.230 119.859 118.700 -0.119 0.000 2.173 73 N HA -0.027 4.712 4.740 -0.002 0.000 0.184 73 N C 2.416 177.850 175.510 -0.127 0.000 1.025 73 N CA 1.831 54.823 53.050 -0.096 0.000 0.852 73 N CB -0.835 37.608 38.487 -0.074 0.000 0.998 73 N HN 0.540 nan 8.380 nan 0.000 0.427 74 G N 1.157 109.809 108.800 -0.247 0.000 2.442 74 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 74 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 74 G C 1.451 176.179 174.900 -0.286 0.000 1.141 74 G CA 0.911 45.811 45.100 -0.333 0.000 0.763 74 G HN 0.347 nan 8.290 nan 0.000 0.554 75 E N 0.568 120.548 120.200 -0.367 0.000 2.047 75 E HA -0.110 4.238 4.350 -0.002 0.000 0.191 75 E C 2.575 179.173 176.600 -0.003 0.000 0.987 75 E CA 1.595 57.921 56.400 -0.123 0.000 0.799 75 E CB -0.299 29.325 29.700 -0.126 0.000 0.752 75 E HN 0.697 nan 8.360 nan 0.000 0.449 76 Q N 0.779 120.560 119.800 -0.031 0.000 2.119 76 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 76 Q C 1.950 177.965 176.000 0.025 0.000 0.972 76 Q CA 1.318 57.120 55.803 -0.002 0.000 0.847 76 Q CB -0.562 28.169 28.738 -0.012 0.000 0.903 76 Q HN 0.303 nan 8.270 nan 0.000 0.433 77 I N 1.206 121.794 120.570 0.031 0.000 2.163 77 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 77 I C 2.470 178.636 176.117 0.082 0.000 1.085 77 I CA 1.245 62.578 61.300 0.056 0.000 1.347 77 I CB -0.588 37.450 38.000 0.063 0.000 1.044 77 I HN 0.423 nan 8.210 nan 0.000 0.408 78 A N 0.700 123.596 122.820 0.127 0.000 1.858 78 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 78 A C 2.557 180.191 177.584 0.083 0.000 1.190 78 A CA 2.003 54.119 52.037 0.131 0.000 0.617 78 A CB -1.030 18.101 19.000 0.218 0.000 0.827 78 A HN 0.434 nan 8.150 nan 0.000 0.443 79 A N 0.183 123.049 122.820 0.076 0.000 1.908 79 A HA -0.229 4.089 4.320 -0.002 0.000 0.218 79 A C 1.878 179.487 177.584 0.041 0.000 1.181 79 A CA 1.834 53.902 52.037 0.052 0.000 0.627 79 A CB -0.721 18.305 19.000 0.043 0.000 0.818 79 A HN 0.559 nan 8.150 nan 0.000 0.445 80 N N -0.133 118.593 118.700 0.043 0.000 2.443 80 N HA -0.091 4.647 4.740 -0.002 0.000 0.184 80 N C 1.114 176.653 175.510 0.049 0.000 1.037 80 N CA 0.828 53.904 53.050 0.043 0.000 0.896 80 N CB -0.114 38.400 38.487 0.044 0.000 0.959 80 N HN 0.358 nan 8.380 nan 0.000 0.442 81 K N 0.527 120.955 120.400 0.048 0.000 2.432 81 K HA 0.092 4.411 4.320 -0.002 0.000 0.196 81 K C 0.249 176.869 176.600 0.033 0.000 1.038 81 K CA -0.002 56.312 56.287 0.045 0.000 0.986 81 K CB -0.109 32.416 32.500 0.041 0.000 0.782 81 K HN -0.012 nan 8.250 nan 0.000 0.485 82 V N 4.503 124.432 119.914 0.025 0.000 2.479 82 V HA 0.051 4.170 4.120 -0.002 0.000 0.281 82 V C -2.220 173.880 176.094 0.011 0.000 1.031 82 V CA -1.548 60.758 62.300 0.011 0.000 1.038 82 V CB 0.427 32.252 31.823 0.003 0.000 0.981 82 V HN 0.036 nan 8.190 nan 0.000 0.478 83 P HA 0.207 nan 4.420 nan 0.000 0.264 83 P C 0.992 178.290 177.300 -0.004 0.000 1.193 83 P CA 1.262 64.361 63.100 -0.002 0.000 0.763 83 P CB 0.581 32.269 31.700 -0.020 0.000 0.810 84 G N 1.830 110.632 108.800 0.003 0.000 2.225 84 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.254 84 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.254 84 G C 0.408 175.307 174.900 -0.003 0.000 0.988 84 G CA 0.028 45.126 45.100 -0.003 0.000 0.625 84 G HN 0.866 nan 8.290 nan 0.000 0.527 85 A N 0.266 123.089 122.820 0.006 0.000 2.363 85 A HA 0.769 5.088 4.320 -0.002 0.000 0.270 85 A C 0.564 178.157 177.584 0.014 0.000 1.121 85 A CA 0.011 52.054 52.037 0.010 0.000 0.800 85 A CB 0.367 19.376 19.000 0.016 0.000 1.052 85 A HN 0.483 nan 8.150 nan 0.000 0.493 86 R N 1.379 121.884 120.500 0.009 0.000 2.371 86 R HA 0.404 4.743 4.340 -0.002 0.000 0.312 86 R C -1.488 174.825 176.300 0.022 0.000 0.980 86 R CA -0.222 55.884 56.100 0.009 0.000 0.867 86 R CB 1.512 31.801 30.300 -0.018 0.000 1.163 86 R HN 0.644 nan 8.270 nan 0.000 0.492 87 C N 3.503 122.816 119.300 0.021 0.000 2.293 87 C HA 0.697 5.156 4.460 -0.002 0.000 0.323 87 C C 0.497 175.489 174.990 0.002 0.000 1.240 87 C CA -0.322 58.702 59.018 0.009 0.000 1.497 87 C CB -0.108 27.636 27.740 0.007 0.000 2.171 87 C HN 0.916 nan 8.230 nan 0.000 0.465 88 A N 5.033 127.846 122.820 -0.012 0.000 2.322 88 A HA 0.626 4.945 4.320 -0.002 0.000 0.269 88 A C -0.555 177.013 177.584 -0.026 0.000 1.094 88 A CA -0.465 51.568 52.037 -0.006 0.000 0.807 88 A CB 0.423 19.422 19.000 -0.001 0.000 1.047 88 A HN 1.000 nan 8.150 nan 0.000 0.487 89 L N 2.240 123.481 121.223 0.030 0.000 2.278 89 L HA 0.563 4.902 4.340 -0.002 0.000 0.287 89 L C 0.429 177.364 176.870 0.108 0.000 1.072 89 L CA 0.210 55.090 54.840 0.067 0.000 0.819 89 L CB 0.615 42.742 42.059 0.114 0.000 1.176 89 L HN 0.693 nan 8.230 nan 0.000 0.435 90 A N 6.914 129.742 122.820 0.013 0.000 2.294 90 A HA 0.419 4.738 4.320 -0.002 0.000 0.316 90 A C 0.169 177.782 177.584 0.048 0.000 1.359 90 A CA -0.594 51.405 52.037 -0.063 0.000 0.956 90 A CB -0.090 18.798 19.000 -0.187 0.000 1.155 90 A HN 0.940 nan 8.150 nan 0.000 0.544 91 W N 2.508 123.786 121.300 -0.037 0.000 3.005 91 W HA 0.398 5.057 4.660 -0.002 0.000 0.374 91 W C -0.186 176.329 176.519 -0.007 0.000 1.076 91 W CA 0.286 57.662 57.345 0.052 0.000 1.794 91 W CB -1.032 28.501 29.460 0.122 0.000 1.113 91 W HN 0.885 nan 8.180 nan 0.000 0.584 92 S N -1.535 113.959 115.700 -0.343 0.000 2.595 92 S HA 0.306 4.775 4.470 -0.002 0.000 0.270 92 S C 0.123 174.529 174.600 -0.323 0.000 1.145 92 S CA -0.410 57.570 58.200 -0.367 0.000 0.825 92 S CB 2.176 64.991 63.200 -0.642 0.000 1.107 92 S HN -0.200 nan 8.310 nan 0.000 0.461 93 V N 1.666 121.445 119.914 -0.226 0.000 2.332 93 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 93 V C 2.908 178.891 176.094 -0.185 0.000 1.055 93 V CA 2.570 64.771 62.300 -0.165 0.000 1.038 93 V CB -0.984 30.772 31.823 -0.111 0.000 0.651 93 V HN 0.982 nan 8.190 nan 0.000 0.450 94 Q N 0.128 119.784 119.800 -0.240 0.000 2.084 94 Q HA -0.230 4.108 4.340 -0.002 0.000 0.202 94 Q C 2.299 178.131 176.000 -0.280 0.000 0.978 94 Q CA 2.468 58.127 55.803 -0.241 0.000 0.844 94 Q CB -0.166 28.418 28.738 -0.257 0.000 0.898 94 Q HN 0.835 nan 8.270 nan 0.000 0.426 95 T N -2.105 112.202 114.554 -0.413 0.000 2.942 95 T HA 0.110 4.458 4.350 -0.002 0.000 0.265 95 T C 1.881 176.457 174.700 -0.207 0.000 1.062 95 T CA 0.762 62.639 62.100 -0.371 0.000 1.139 95 T CB -0.334 68.160 68.868 -0.622 0.000 0.883 95 T HN 0.336 nan 8.240 nan 0.000 0.468 96 A N 2.080 124.793 122.820 -0.178 0.000 1.908 96 A HA 0.255 4.573 4.320 -0.002 0.000 0.218 96 A C 2.807 180.416 177.584 0.041 0.000 1.181 96 A CA 1.971 53.985 52.037 -0.038 0.000 0.627 96 A CB -1.426 17.558 19.000 -0.025 0.000 0.818 96 A HN 0.712 nan 8.150 nan 0.000 0.445 97 A N -0.372 122.424 122.820 -0.040 0.000 1.873 97 A HA -0.008 4.311 4.320 -0.002 0.000 0.215 97 A C 2.170 179.715 177.584 -0.066 0.000 1.186 97 A CA 1.482 53.495 52.037 -0.039 0.000 0.616 97 A CB -0.635 18.322 19.000 -0.071 0.000 0.823 97 A HN 0.461 nan 8.150 nan 0.000 0.442 98 L N -0.689 120.445 121.223 -0.148 0.000 2.141 98 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 98 L C 3.068 179.869 176.870 -0.114 0.000 1.094 98 L CA 0.805 55.488 54.840 -0.261 0.000 0.763 98 L CB -0.558 41.293 42.059 -0.347 0.000 0.908 98 L HN 0.447 nan 8.230 nan 0.000 0.437 99 A N 0.127 122.930 122.820 -0.029 0.000 1.892 99 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 99 A C 2.415 180.054 177.584 0.090 0.000 1.188 99 A CA 1.557 53.624 52.037 0.049 0.000 0.631 99 A CB -0.377 18.677 19.000 0.089 0.000 0.822 99 A HN 0.266 nan 8.150 nan 0.000 0.447 100 R N -0.642 119.923 120.500 0.107 0.000 2.057 100 R HA -0.071 4.268 4.340 -0.002 0.000 0.229 100 R C 2.170 178.600 176.300 0.216 0.000 1.136 100 R CA 1.426 57.586 56.100 0.100 0.000 0.952 100 R CB -0.912 29.403 30.300 0.025 0.000 0.848 100 R HN 0.817 nan 8.270 nan 0.000 0.430 101 E N -0.049 120.251 120.200 0.166 0.000 2.072 101 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 101 E C 1.587 178.418 176.600 0.385 0.000 0.985 101 E CA 1.157 57.704 56.400 0.244 0.000 0.801 101 E CB 0.129 29.895 29.700 0.111 0.000 0.750 101 E HN 0.555 nan 8.360 nan 0.000 0.452 102 H N -1.516 117.543 119.070 -0.019 0.000 2.460 102 H HA 0.155 4.710 4.556 -0.002 0.000 0.297 102 H C 1.222 176.494 175.328 -0.092 0.000 1.023 102 H CA 0.274 56.089 56.048 -0.387 0.000 1.321 102 H CB 0.512 30.040 29.762 -0.390 0.000 1.455 102 H HN 0.085 nan 8.280 nan 0.000 0.539 103 N N 0.992 119.752 118.700 0.101 0.000 2.236 103 N HA -0.076 4.662 4.740 -0.002 0.000 0.196 103 N C 0.129 175.508 175.510 -0.217 0.000 1.114 103 N CA 0.109 53.153 53.050 -0.010 0.000 0.859 103 N CB 0.233 38.729 38.487 0.016 0.000 0.982 103 N HN 0.215 nan 8.380 nan 0.000 0.493 104 N N 1.422 119.918 118.700 -0.340 0.000 2.702 104 N HA -0.220 4.518 4.740 -0.002 0.000 0.255 104 N C -0.636 174.700 175.510 -0.291 0.000 0.983 104 N CA 0.512 53.198 53.050 -0.606 0.000 0.768 104 N CB -1.089 36.447 38.487 -1.584 0.000 0.918 104 N HN 0.351 nan 8.380 nan 0.000 0.540 105 A N 0.527 123.299 122.820 -0.081 0.000 2.492 105 A HA 0.201 4.520 4.320 -0.002 0.000 0.254 105 A C 1.185 178.831 177.584 0.104 0.000 1.091 105 A CA 0.012 52.065 52.037 0.027 0.000 0.768 105 A CB 0.350 19.411 19.000 0.102 0.000 1.028 105 A HN 0.553 nan 8.150 nan 0.000 0.498 106 Q N 1.354 121.200 119.800 0.077 0.000 2.331 106 Q HA 0.237 4.576 4.340 -0.002 0.000 0.203 106 Q C -0.478 175.708 176.000 0.311 0.000 0.944 106 Q CA 0.871 56.750 55.803 0.126 0.000 0.892 106 Q CB -0.117 28.658 28.738 0.061 0.000 0.983 106 Q HN 0.696 nan 8.270 nan 0.000 0.482 107 L N 0.316 121.683 121.223 0.240 0.000 2.354 107 L HA 0.554 4.893 4.340 -0.002 0.000 0.264 107 L C -0.704 176.089 176.870 -0.129 0.000 1.008 107 L CA -1.034 53.882 54.840 0.126 0.000 0.819 107 L CB 2.027 44.118 42.059 0.052 0.000 1.339 107 L HN 0.045 nan 8.230 nan 0.000 0.420 108 I N -1.512 118.760 120.570 -0.496 0.000 2.646 108 I HA 0.925 5.094 4.170 -0.002 0.000 0.299 108 I C 0.078 176.029 176.117 -0.277 0.000 1.036 108 I CA -0.722 60.287 61.300 -0.484 0.000 1.074 108 I CB 2.067 39.578 38.000 -0.815 0.000 1.258 108 I HN 0.537 nan 8.210 nan 0.000 0.430 109 G N 5.115 113.816 108.800 -0.165 0.000 2.367 109 G HA2 0.741 4.699 3.960 -0.002 0.000 0.314 109 G HA3 0.741 4.699 3.960 -0.002 0.000 0.314 109 G C -0.867 173.982 174.900 -0.085 0.000 1.130 109 G CA -0.697 44.342 45.100 -0.102 0.000 0.864 109 G HN 0.614 nan 8.290 nan 0.000 0.486 110 I N 0.796 121.330 120.570 -0.059 0.000 2.582 110 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 110 I C 0.527 176.665 176.117 0.036 0.000 1.066 110 I CA -1.031 60.268 61.300 -0.001 0.000 1.053 110 I CB 2.621 40.596 38.000 -0.041 0.000 1.241 110 I HN 0.569 nan 8.210 nan 0.000 0.421 111 G N 3.182 112.048 108.800 0.111 0.000 2.457 111 G HA2 0.363 4.322 3.960 -0.002 0.000 0.316 111 G HA3 0.363 4.322 3.960 -0.002 0.000 0.316 111 G C 0.946 175.888 174.900 0.070 0.000 1.030 111 G CA -0.186 44.938 45.100 0.039 0.000 1.073 111 G HN 0.938 nan 8.290 nan 0.000 0.430 112 G N 2.340 111.159 108.800 0.032 0.000 2.475 112 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 112 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 112 G C 1.665 176.573 174.900 0.013 0.000 1.125 112 G CA 0.290 45.412 45.100 0.037 0.000 0.755 112 G HN 0.613 nan 8.290 nan 0.000 0.565 113 R N -0.621 119.866 120.500 -0.023 0.000 2.307 113 R HA 0.211 4.550 4.340 -0.002 0.000 0.199 113 R C 1.767 178.006 176.300 -0.102 0.000 1.000 113 R CA 0.285 56.360 56.100 -0.042 0.000 1.023 113 R CB 0.023 30.303 30.300 -0.034 0.000 0.908 113 R HN 0.293 nan 8.270 nan 0.000 0.473 114 M N -0.428 119.055 119.600 -0.195 0.000 2.414 114 M HA 0.142 4.620 4.480 -0.002 0.000 0.251 114 M C -0.092 175.832 176.300 -0.626 0.000 1.116 114 M CA 0.784 55.825 55.300 -0.432 0.000 1.056 114 M CB 0.203 32.447 32.600 -0.594 0.000 1.388 114 M HN 0.025 nan 8.290 nan 0.000 0.487 115 H N -0.513 118.559 119.070 0.004 0.000 2.961 115 H HA 0.340 4.895 4.556 -0.001 0.000 0.371 115 H C -0.070 175.255 175.328 -0.006 0.000 1.190 115 H CA -0.682 55.369 56.048 0.005 0.000 1.138 115 H CB 1.160 30.925 29.762 0.005 0.000 1.816 115 H HN 0.029 nan 8.280 nan 0.000 0.551 116 T N -1.751 112.874 114.554 0.117 0.000 2.813 116 T HA 0.118 4.466 4.350 -0.002 0.000 0.297 116 T C 1.600 176.323 174.700 0.040 0.000 1.036 116 T CA -0.556 61.577 62.100 0.054 0.000 1.044 116 T CB 0.596 69.484 68.868 0.033 0.000 0.993 116 T HN 0.263 nan 8.240 nan 0.000 0.535 117 V N 1.847 121.765 119.914 0.006 0.000 2.343 117 V HA -0.131 3.988 4.120 -0.002 0.000 0.247 117 V C 3.074 179.135 176.094 -0.056 0.000 1.051 117 V CA 2.310 64.595 62.300 -0.025 0.000 1.036 117 V CB -1.640 30.164 31.823 -0.032 0.000 0.654 117 V HN 1.084 nan 8.190 nan 0.000 0.451 118 A N -0.425 122.368 122.820 -0.044 0.000 1.930 118 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 118 A C 2.154 179.698 177.584 -0.066 0.000 1.175 118 A CA 1.794 53.794 52.037 -0.062 0.000 0.627 118 A CB -0.427 18.552 19.000 -0.035 0.000 0.815 118 A HN 0.633 nan 8.150 nan 0.000 0.443 119 E N -0.138 120.042 120.200 -0.034 0.000 2.077 119 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 119 E C 2.317 178.843 176.600 -0.122 0.000 0.989 119 E CA 0.982 57.354 56.400 -0.046 0.000 0.800 119 E CB -0.304 29.415 29.700 0.032 0.000 0.746 119 E HN 0.615 nan 8.360 nan 0.000 0.452 120 A N 1.173 123.928 122.820 -0.108 0.000 1.902 120 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 120 A C 2.185 179.674 177.584 -0.159 0.000 1.181 120 A CA 1.101 53.047 52.037 -0.150 0.000 0.623 120 A CB -0.609 18.346 19.000 -0.076 0.000 0.818 120 A HN 0.137 nan 8.150 nan 0.000 0.443 121 L N -1.014 120.098 121.223 -0.185 0.000 2.141 121 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 121 L C 3.018 179.769 176.870 -0.198 0.000 1.094 121 L CA 0.846 55.509 54.840 -0.296 0.000 0.763 121 L CB -0.511 41.226 42.059 -0.537 0.000 0.908 121 L HN 0.445 nan 8.230 nan 0.000 0.437 122 A N 0.364 123.101 122.820 -0.137 0.000 1.930 122 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 122 A C 2.208 179.749 177.584 -0.072 0.000 1.175 122 A CA 1.161 53.151 52.037 -0.078 0.000 0.627 122 A CB -0.496 18.461 19.000 -0.071 0.000 0.815 122 A HN 0.314 nan 8.150 nan 0.000 0.443 123 I N -0.539 119.962 120.570 -0.115 0.000 2.179 123 I HA -0.227 3.941 4.170 -0.002 0.000 0.242 123 I C 2.370 178.461 176.117 -0.043 0.000 1.088 123 I CA 1.157 62.384 61.300 -0.121 0.000 1.357 123 I CB -0.319 37.552 38.000 -0.216 0.000 1.051 123 I HN 0.156 nan 8.210 nan 0.000 0.409 124 V N 0.828 120.720 119.914 -0.037 0.000 2.295 124 V HA -0.313 3.805 4.120 -0.002 0.000 0.246 124 V C 2.118 178.265 176.094 0.088 0.000 1.049 124 V CA 2.102 64.429 62.300 0.044 0.000 1.024 124 V CB -0.669 31.172 31.823 0.030 0.000 0.648 124 V HN 0.403 nan 8.190 nan 0.000 0.447 125 D N 0.453 120.896 120.400 0.072 0.000 2.116 125 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 125 D C 2.212 178.538 176.300 0.044 0.000 0.998 125 D CA 1.832 55.880 54.000 0.080 0.000 0.836 125 D CB -0.454 40.407 40.800 0.101 0.000 0.951 125 D HN 0.452 nan 8.370 nan 0.000 0.449 126 A N 0.265 123.106 122.820 0.035 0.000 1.902 126 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 126 A C 2.131 179.749 177.584 0.056 0.000 1.181 126 A CA 1.181 53.232 52.037 0.024 0.000 0.623 126 A CB -0.964 18.032 19.000 -0.006 0.000 0.818 126 A HN 0.271 nan 8.150 nan 0.000 0.443 127 F N 1.081 120.990 119.950 -0.068 0.000 2.146 127 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 127 F C 2.138 177.902 175.800 -0.059 0.000 1.096 127 F CA 1.999 59.960 58.000 -0.064 0.000 1.275 127 F CB -0.187 38.771 39.000 -0.071 0.000 1.008 127 F HN 0.119 nan 8.300 nan 0.000 0.480 128 V N -1.766 118.036 119.914 -0.186 0.000 3.461 128 V HA 0.032 4.150 4.120 -0.002 0.000 0.267 128 V C 1.576 177.567 176.094 -0.172 0.000 1.186 128 V CA 1.660 63.767 62.300 -0.320 0.000 1.154 128 V CB -1.354 30.210 31.823 -0.432 0.000 0.802 128 V HN 0.538 nan 8.190 nan 0.000 0.474 129 T N -3.890 110.611 114.554 -0.088 0.000 2.985 129 T HA 0.184 4.533 4.350 -0.002 0.000 0.254 129 T C 0.754 175.437 174.700 -0.029 0.000 1.021 129 T CA 0.442 62.529 62.100 -0.021 0.000 0.957 129 T CB -0.168 68.712 68.868 0.020 0.000 1.047 129 T HN 0.411 nan 8.240 nan 0.000 0.511 130 T N 5.135 119.658 114.554 -0.051 0.000 2.749 130 T HA 0.474 4.823 4.350 -0.002 0.000 0.295 130 T C -2.666 172.028 174.700 -0.011 0.000 0.936 130 T CA -0.988 61.098 62.100 -0.024 0.000 1.060 130 T CB 1.165 70.024 68.868 -0.015 0.000 0.904 130 T HN 0.200 nan 8.240 nan 0.000 0.500 131 P HA 0.060 nan 4.420 nan 0.000 0.275 131 P C -0.146 177.243 177.300 0.149 0.000 1.228 131 P CA -0.812 62.326 63.100 0.064 0.000 0.786 131 P CB 0.547 32.270 31.700 0.037 0.000 0.927 132 W N 3.437 124.723 121.300 -0.022 0.000 2.347 132 W HA -0.039 4.620 4.660 -0.003 0.000 0.333 132 W C 0.942 177.479 176.519 0.031 0.000 1.383 132 W CA 0.053 57.401 57.345 0.005 0.000 1.283 132 W CB 0.588 30.050 29.460 0.004 0.000 1.253 132 W HN 0.531 nan 8.180 nan 0.000 0.563 133 S N 4.317 119.866 115.700 -0.251 0.000 2.402 133 S HA -0.211 4.257 4.470 -0.002 0.000 0.229 133 S C 1.040 175.166 174.600 -0.790 0.000 1.021 133 S CA 1.529 59.481 58.200 -0.413 0.000 0.974 133 S CB -0.228 62.875 63.200 -0.161 0.000 0.800 133 S HN 0.739 nan 8.310 nan 0.000 0.484 134 K N 0.175 119.490 120.400 -1.809 0.000 3.341 134 K HA -0.158 4.161 4.320 -0.002 0.000 0.305 134 K C 0.265 176.513 176.600 -0.587 0.000 1.270 134 K CA 0.357 55.854 56.287 -1.317 0.000 0.897 134 K CB -2.691 29.418 32.500 -0.652 0.000 1.264 134 K HN 0.672 nan 8.250 nan 0.000 0.468 135 A N 1.540 124.077 122.820 -0.472 0.000 2.498 135 A HA 0.013 4.332 4.320 -0.002 0.000 0.239 135 A C 1.518 179.003 177.584 -0.165 0.000 1.068 135 A CA 0.582 52.473 52.037 -0.243 0.000 0.766 135 A CB 0.579 19.444 19.000 -0.225 0.000 1.003 135 A HN 0.409 nan 8.150 nan 0.000 0.497 136 Q N 1.607 121.328 119.800 -0.130 0.000 2.062 136 Q HA -0.295 4.044 4.340 -0.002 0.000 0.209 136 Q C 2.140 178.108 176.000 -0.053 0.000 0.996 136 Q CA 2.637 58.401 55.803 -0.066 0.000 0.859 136 Q CB -0.186 28.512 28.738 -0.067 0.000 0.920 136 Q HN 0.896 nan 8.270 nan 0.000 0.415 137 R N -1.216 119.193 120.500 -0.151 0.000 2.092 137 R HA -0.168 4.171 4.340 -0.002 0.000 0.231 137 R C 1.881 178.152 176.300 -0.048 0.000 1.119 137 R CA 1.627 57.642 56.100 -0.141 0.000 0.970 137 R CB -0.652 29.509 30.300 -0.233 0.000 0.864 137 R HN 0.420 nan 8.270 nan 0.000 0.440 138 H N 0.584 119.691 119.070 0.062 0.000 2.326 138 H HA -0.082 4.473 4.556 -0.002 0.000 0.301 138 H C 2.057 177.563 175.328 0.296 0.000 1.081 138 H CA 1.791 57.952 56.048 0.187 0.000 1.334 138 H CB -0.334 29.602 29.762 0.291 0.000 1.385 138 H HN 0.283 nan 8.280 nan 0.000 0.504 139 Q N 1.414 121.478 119.800 0.441 0.000 2.096 139 Q HA -0.137 4.201 4.340 -0.002 0.000 0.204 139 Q C 2.496 178.614 176.000 0.197 0.000 0.982 139 Q CA 1.620 57.643 55.803 0.367 0.000 0.850 139 Q CB -0.105 28.816 28.738 0.305 0.000 0.901 139 Q HN 0.337 nan 8.270 nan 0.000 0.422 140 R N -0.500 120.080 120.500 0.133 0.000 2.091 140 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 140 R C 2.175 178.528 176.300 0.089 0.000 1.136 140 R CA 1.712 57.863 56.100 0.086 0.000 0.959 140 R CB -0.052 30.277 30.300 0.049 0.000 0.856 140 R HN 0.207 nan 8.270 nan 0.000 0.437 141 R N -0.016 120.548 120.500 0.108 0.000 2.075 141 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 141 R C 2.352 178.706 176.300 0.091 0.000 1.126 141 R CA 1.549 57.708 56.100 0.097 0.000 0.963 141 R CB -0.284 30.087 30.300 0.117 0.000 0.858 141 R HN 0.278 nan 8.270 nan 0.000 0.435 142 I N 0.994 121.626 120.570 0.104 0.000 2.226 142 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 142 I C 1.426 177.580 176.117 0.061 0.000 1.100 142 I CA 1.256 62.593 61.300 0.062 0.000 1.374 142 I CB -0.271 37.743 38.000 0.023 0.000 1.057 142 I HN 0.124 nan 8.210 nan 0.000 0.413 143 D N 0.913 121.358 120.400 0.076 0.000 2.117 143 D HA -0.118 4.521 4.640 -0.002 0.000 0.198 143 D C 2.251 178.593 176.300 0.070 0.000 0.982 143 D CA 1.244 55.285 54.000 0.068 0.000 0.828 143 D CB -0.176 40.666 40.800 0.070 0.000 0.967 143 D HN 0.311 nan 8.370 nan 0.000 0.464 144 I N 0.281 120.894 120.570 0.073 0.000 2.163 144 I HA -0.253 3.916 4.170 -0.002 0.000 0.243 144 I C 2.283 178.463 176.117 0.106 0.000 1.085 144 I CA 0.565 61.912 61.300 0.078 0.000 1.347 144 I CB -0.094 37.943 38.000 0.062 0.000 1.044 144 I HN 0.028 nan 8.210 nan 0.000 0.408 145 L N 1.036 122.319 121.223 0.099 0.000 2.056 145 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 145 L C 2.579 179.545 176.870 0.159 0.000 1.078 145 L CA 2.100 57.021 54.840 0.134 0.000 0.749 145 L CB -0.870 41.245 42.059 0.094 0.000 0.901 145 L HN 0.191 nan 8.230 nan 0.000 0.433 146 A N -0.803 122.076 122.820 0.098 0.000 1.908 146 A HA -0.273 4.045 4.320 -0.002 0.000 0.218 146 A C 2.263 179.885 177.584 0.064 0.000 1.181 146 A CA 1.860 53.938 52.037 0.068 0.000 0.627 146 A CB -0.718 18.307 19.000 0.041 0.000 0.818 146 A HN 0.528 nan 8.150 nan 0.000 0.445 147 E N -1.085 119.163 120.200 0.080 0.000 2.077 147 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 147 E C 1.769 178.426 176.600 0.096 0.000 0.989 147 E CA 1.683 58.125 56.400 0.069 0.000 0.800 147 E CB -0.574 29.171 29.700 0.074 0.000 0.746 147 E HN 0.701 nan 8.360 nan 0.000 0.452 148 Y N 0.931 121.262 120.300 0.051 0.000 2.165 148 Y HA -0.206 4.343 4.550 -0.002 0.000 0.286 148 Y C 2.215 178.197 175.900 0.137 0.000 1.155 148 Y CA 2.259 60.412 58.100 0.088 0.000 1.164 148 Y CB -0.107 38.401 38.460 0.080 0.000 0.978 148 Y HN 0.145 nan 8.280 nan 0.000 0.513 149 E N -0.013 120.190 120.200 0.005 0.000 2.110 149 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 149 E C 2.418 178.882 176.600 -0.228 0.000 0.988 149 E CA 1.037 57.386 56.400 -0.084 0.000 0.804 149 E CB -0.151 29.568 29.700 0.031 0.000 0.745 149 E HN 0.414 nan 8.360 nan 0.000 0.458 150 R N -0.556 119.853 120.500 -0.152 0.000 2.090 150 R HA -0.076 4.263 4.340 -0.002 0.000 0.228 150 R C 2.026 178.192 176.300 -0.222 0.000 1.110 150 R CA 1.810 57.814 56.100 -0.159 0.000 0.973 150 R CB 0.073 30.329 30.300 -0.073 0.000 0.869 150 R HN 0.265 nan 8.270 nan 0.000 0.440 151 T N -5.270 109.159 114.554 -0.208 0.000 2.959 151 T HA 0.090 4.438 4.350 -0.002 0.000 0.254 151 T C 0.275 174.896 174.700 -0.131 0.000 1.003 151 T CA 0.002 62.014 62.100 -0.147 0.000 0.950 151 T CB -0.054 68.789 68.868 -0.041 0.000 1.090 151 T HN 0.510 nan 8.240 nan 0.000 0.503 152 H N 1.670 120.525 119.070 -0.358 0.000 2.822 152 H HA -0.117 4.438 4.556 -0.002 0.000 0.295 152 H C -0.852 174.445 175.328 -0.052 0.000 1.151 152 H CA 0.449 56.225 56.048 -0.453 0.000 1.151 152 H CB -1.436 28.149 29.762 -0.295 0.000 1.343 152 H HN 0.626 nan 8.280 nan 0.000 0.382 153 E N 0.880 121.175 120.200 0.159 0.000 2.044 153 E HA 0.482 4.830 4.350 -0.002 0.000 0.282 153 E C 0.133 176.932 176.600 0.331 0.000 1.031 153 E CA -0.061 56.457 56.400 0.197 0.000 0.824 153 E CB 1.142 30.910 29.700 0.114 0.000 1.076 153 E HN 0.408 nan 8.360 nan 0.000 0.395 154 A N 5.462 128.463 122.820 0.303 0.000 2.524 154 A HA 0.182 4.501 4.320 -0.002 0.000 0.250 154 A C -1.909 175.727 177.584 0.087 0.000 1.078 154 A CA -1.088 51.049 52.037 0.166 0.000 0.761 154 A CB -0.371 18.661 19.000 0.053 0.000 1.012 154 A HN 0.367 nan 8.150 nan 0.000 0.500 155 P HA 0.294 nan 4.420 nan 0.000 0.271 155 P C -2.429 174.877 177.300 0.010 0.000 1.218 155 P CA -0.985 62.136 63.100 0.034 0.000 0.780 155 P CB -0.249 31.466 31.700 0.024 0.000 0.901 156 P HA 0.086 nan 4.420 nan 0.000 0.271 156 P C -0.700 176.601 177.300 0.001 0.000 1.218 156 P CA -0.146 62.961 63.100 0.010 0.000 0.780 156 P CB 0.459 32.168 31.700 0.015 0.000 0.901 157 V N 0.482 120.394 119.914 -0.002 0.000 2.398 157 V HA 0.482 4.601 4.120 -0.002 0.000 0.286 157 V C -1.745 174.349 176.094 -0.001 0.000 1.026 157 V CA -1.698 60.599 62.300 -0.005 0.000 0.868 157 V CB -0.091 31.726 31.823 -0.011 0.000 0.982 157 V HN 0.458 nan 8.190 nan 0.000 0.443 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.101 63.100 0.002 0.000 0.800 158 P CB 0.000 31.701 31.700 0.002 0.000 0.726