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 2hmv_1_A DATA FIRST_RESID 6 DATA SEQUENCE NKQFAVIGLG RFGGSIVKEL HRMGHEVLAV DINEEKVNAY ASYATHAVIA DATA SEQUENCE NATEENELLS LGIRNFEYVI VAIGANIQAS TLTTLLLKEL DIPNIWVKAQ DATA SEQUENCE NYYHHKVLEK IGADRIIHPE KDMGVKIAQS LSDENVLNY 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.384 175.510 -0.210 0.000 1.280 6 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 6 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 7 K N -0.301 119.941 120.400 -0.263 0.000 4.418 7 K HA -0.246 4.074 4.320 0.000 0.000 0.285 7 K C 0.630 176.955 176.600 -0.458 0.000 0.874 7 K CA 1.206 57.116 56.287 -0.629 0.000 0.844 7 K CB -0.397 31.492 32.500 -1.017 0.000 1.691 7 K HN 0.804 nan 8.250 nan 0.000 0.433 8 Q N 0.368 120.019 119.800 -0.249 0.000 2.511 8 Q HA 0.233 4.573 4.340 0.000 0.000 0.236 8 Q C -0.534 175.241 176.000 -0.375 0.000 0.893 8 Q CA 0.944 56.460 55.803 -0.479 0.000 0.947 8 Q CB 0.721 28.883 28.738 -0.961 0.000 1.110 8 Q HN 0.348 nan 8.270 nan 0.000 0.591 9 F N 0.122 120.241 119.950 0.281 0.000 2.520 9 F HA 0.826 5.353 4.527 0.000 0.000 0.322 9 F C -0.524 175.308 175.800 0.053 0.000 1.103 9 F CA -1.397 56.681 58.000 0.130 0.000 0.926 9 F CB 1.990 40.956 39.000 -0.056 0.000 1.154 9 F HN -0.043 nan 8.300 nan 0.000 0.453 10 A N 1.912 124.736 122.820 0.007 0.000 2.398 10 A HA 0.833 5.153 4.320 0.000 0.000 0.301 10 A C -1.804 175.671 177.584 -0.182 0.000 1.041 10 A CA -0.727 51.103 52.037 -0.346 0.000 0.711 10 A CB 1.465 19.923 19.000 -0.904 0.000 1.240 10 A HN 0.537 nan 8.150 nan 0.000 0.420 11 V N 3.588 123.404 119.914 -0.164 0.000 2.444 11 V HA 0.426 4.546 4.120 0.000 0.000 0.294 11 V C -0.521 175.497 176.094 -0.126 0.000 1.022 11 V CA -0.168 62.052 62.300 -0.133 0.000 0.850 11 V CB 1.382 33.114 31.823 -0.152 0.000 0.992 11 V HN 0.738 nan 8.190 nan 0.000 0.426 12 I N 4.314 124.831 120.570 -0.089 0.000 2.328 12 I HA 0.744 4.914 4.170 0.000 0.000 0.287 12 I C 0.618 176.710 176.117 -0.040 0.000 1.012 12 I CA -0.264 60.996 61.300 -0.068 0.000 1.195 12 I CB 1.520 39.490 38.000 -0.051 0.000 1.350 12 I HN 0.866 nan 8.210 nan 0.000 0.464 13 G N 6.326 115.092 108.800 -0.056 0.000 3.353 13 G HA2 -0.096 3.864 3.960 0.000 0.000 0.682 13 G HA3 -0.096 3.864 3.960 0.000 0.000 0.682 13 G C -0.763 174.081 174.900 -0.093 0.000 1.192 13 G CA -0.973 44.104 45.100 -0.037 0.000 1.111 13 G HN 0.559 nan 8.290 nan 0.000 0.493 14 L N 2.831 123.972 121.223 -0.136 0.000 3.048 14 L HA 0.463 4.803 4.340 0.000 0.000 0.234 14 L C 1.543 178.300 176.870 -0.188 0.000 1.318 14 L CA 0.060 54.722 54.840 -0.296 0.000 1.109 14 L CB 0.071 41.870 42.059 -0.433 0.000 1.480 14 L HN 0.677 nan 8.230 nan 0.000 0.495 15 G N -0.181 108.580 108.800 -0.066 0.000 2.531 15 G HA2 0.210 4.170 3.960 0.000 0.000 0.253 15 G HA3 0.210 4.170 3.960 0.000 0.000 0.253 15 G C 0.798 175.720 174.900 0.037 0.000 1.439 15 G CA -0.387 44.725 45.100 0.020 0.000 1.056 15 G HN 0.252 nan 8.290 nan 0.000 0.555 16 R N -1.523 119.029 120.500 0.086 0.000 2.096 16 R HA -0.092 4.248 4.340 0.000 0.000 0.240 16 R C 2.238 178.601 176.300 0.105 0.000 1.139 16 R CA 1.830 57.989 56.100 0.098 0.000 0.952 16 R CB -0.594 29.767 30.300 0.102 0.000 0.854 16 R HN 0.449 nan 8.270 nan 0.000 0.436 17 F N 0.294 120.234 119.950 -0.015 0.000 2.060 17 F HA -0.008 4.519 4.527 0.000 0.000 0.295 17 F C 2.204 177.973 175.800 -0.053 0.000 1.120 17 F CA 1.911 59.897 58.000 -0.023 0.000 1.205 17 F CB -0.944 38.047 39.000 -0.015 0.000 0.986 17 F HN 0.040 nan 8.300 nan 0.000 0.470 18 G N -0.505 108.224 108.800 -0.118 0.000 2.421 18 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 18 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 18 G C 1.913 176.596 174.900 -0.361 0.000 1.171 18 G CA 0.657 45.588 45.100 -0.283 0.000 0.775 18 G HN 0.647 nan 8.290 nan 0.000 0.543 19 G N 0.238 108.810 108.800 -0.380 0.000 2.432 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 19 G C 2.062 176.870 174.900 -0.153 0.000 1.135 19 G CA 1.561 46.318 45.100 -0.572 0.000 0.767 19 G HN 0.516 nan 8.290 nan 0.000 0.550 20 S N 0.358 115.972 115.700 -0.144 0.000 2.383 20 S HA -0.092 4.378 4.470 0.000 0.000 0.227 20 S C 2.366 176.849 174.600 -0.195 0.000 1.026 20 S CA 1.210 59.333 58.200 -0.128 0.000 0.981 20 S CB -0.270 62.867 63.200 -0.104 0.000 0.818 20 S HN 0.530 nan 8.310 nan 0.000 0.472 21 I N 0.153 120.536 120.570 -0.312 0.000 2.439 21 I HA -0.014 4.156 4.170 0.000 0.000 0.251 21 I C 1.882 177.883 176.117 -0.193 0.000 1.139 21 I CA 1.019 62.144 61.300 -0.292 0.000 1.438 21 I CB -0.238 37.521 38.000 -0.403 0.000 1.085 21 I HN 0.141 nan 8.210 nan 0.000 0.427 22 V N 1.921 121.733 119.914 -0.171 0.000 2.261 22 V HA -0.271 3.849 4.120 0.000 0.000 0.246 22 V C 2.662 178.766 176.094 0.017 0.000 1.047 22 V CA 2.271 64.534 62.300 -0.061 0.000 1.015 22 V CB -0.855 30.927 31.823 -0.068 0.000 0.642 22 V HN 0.441 nan 8.190 nan 0.000 0.446 23 K N -0.560 119.802 120.400 -0.064 0.000 1.991 23 K HA -0.215 4.105 4.320 0.000 0.000 0.212 23 K C 2.279 178.884 176.600 0.008 0.000 1.049 23 K CA 1.565 57.762 56.287 -0.151 0.000 0.932 23 K CB -0.330 31.961 32.500 -0.350 0.000 0.717 23 K HN 0.323 nan 8.250 nan 0.000 0.441 24 E N 1.208 121.386 120.200 -0.036 0.000 2.085 24 E HA -0.171 4.179 4.350 0.000 0.000 0.194 24 E C 2.120 178.738 176.600 0.029 0.000 0.994 24 E CA 1.075 57.467 56.400 -0.013 0.000 0.801 24 E CB -0.228 29.438 29.700 -0.056 0.000 0.743 24 E HN 0.271 nan 8.360 nan 0.000 0.453 25 L N 0.253 121.487 121.223 0.018 0.000 2.012 25 L HA -0.230 4.110 4.340 0.000 0.000 0.210 25 L C 2.797 179.781 176.870 0.190 0.000 1.073 25 L CA 1.587 56.476 54.840 0.081 0.000 0.748 25 L CB -0.721 41.348 42.059 0.017 0.000 0.891 25 L HN 0.315 nan 8.230 nan 0.000 0.431 26 H N 0.617 119.756 119.070 0.114 0.000 2.353 26 H HA -0.209 4.347 4.556 0.000 0.000 0.300 26 H C 2.447 177.837 175.328 0.104 0.000 1.090 26 H CA 1.888 58.021 56.048 0.142 0.000 1.327 26 H CB 0.116 30.014 29.762 0.228 0.000 1.383 26 H HN 0.207 nan 8.280 nan 0.000 0.508 27 R N 0.263 120.800 120.500 0.061 0.000 2.091 27 R HA -0.104 4.236 4.340 0.000 0.000 0.238 27 R C 2.194 178.452 176.300 -0.069 0.000 1.136 27 R CA 1.599 57.689 56.100 -0.017 0.000 0.959 27 R CB -0.083 30.246 30.300 0.049 0.000 0.856 27 R HN 0.359 nan 8.270 nan 0.000 0.437 28 M N -0.419 119.167 119.600 -0.023 0.000 2.682 28 M HA 0.095 4.575 4.480 0.000 0.000 0.235 28 M C 0.851 177.028 176.300 -0.204 0.000 1.114 28 M CA 0.897 56.167 55.300 -0.051 0.000 1.053 28 M CB 0.690 33.339 32.600 0.081 0.000 1.599 28 M HN 0.521 nan 8.290 nan 0.000 0.520 29 G N 0.360 109.044 108.800 -0.193 0.000 2.143 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 29 G C -0.149 174.623 174.900 -0.213 0.000 0.991 29 G CA -0.227 44.737 45.100 -0.228 0.000 0.689 29 G HN 0.557 nan 8.290 nan 0.000 0.522 30 H N 1.016 120.120 119.070 0.056 0.000 2.481 30 H HA 0.381 4.937 4.556 0.000 0.000 0.339 30 H C 0.820 176.255 175.328 0.177 0.000 1.131 30 H CA 0.169 56.305 56.048 0.146 0.000 1.301 30 H CB 1.064 30.966 29.762 0.234 0.000 1.476 30 H HN 0.738 nan 8.280 nan 0.000 0.529 31 E N 1.206 121.597 120.200 0.318 0.000 2.331 31 E HA 0.476 4.826 4.350 0.000 0.000 0.272 31 E C -0.951 175.844 176.600 0.325 0.000 1.036 31 E CA -0.709 55.847 56.400 0.260 0.000 0.864 31 E CB 1.205 31.018 29.700 0.188 0.000 1.035 31 E HN 0.125 nan 8.360 nan 0.000 0.408 32 V N 3.172 123.259 119.914 0.289 0.000 2.932 32 V HA 0.229 4.349 4.120 0.000 0.000 0.307 32 V C -0.612 175.609 176.094 0.212 0.000 1.147 32 V CA -0.955 61.507 62.300 0.270 0.000 0.951 32 V CB 1.911 33.857 31.823 0.205 0.000 1.031 32 V HN 0.744 nan 8.190 nan 0.000 0.426 33 L N 3.613 124.918 121.223 0.137 0.000 2.255 33 L HA 0.804 5.144 4.340 0.000 0.000 0.289 33 L C 0.218 177.058 176.870 -0.050 0.000 1.046 33 L CA -0.306 54.553 54.840 0.032 0.000 0.816 33 L CB 1.110 43.025 42.059 -0.239 0.000 1.197 33 L HN 0.921 nan 8.230 nan 0.000 0.427 34 A N 5.536 128.358 122.820 0.003 0.000 2.288 34 A HA 0.631 4.952 4.320 0.000 0.000 0.320 34 A C -1.013 176.549 177.584 -0.036 0.000 1.217 34 A CA -0.424 51.590 52.037 -0.037 0.000 0.840 34 A CB 1.629 20.628 19.000 -0.002 0.000 1.179 34 A HN 0.551 nan 8.150 nan 0.000 0.504 35 V N 2.328 122.199 119.914 -0.072 0.000 2.925 35 V HA 0.832 4.952 4.120 0.000 0.000 0.311 35 V C -1.645 174.419 176.094 -0.050 0.000 1.104 35 V CA -0.530 61.741 62.300 -0.049 0.000 0.954 35 V CB 2.063 33.850 31.823 -0.060 0.000 1.022 35 V HN 1.024 nan 8.190 nan 0.000 0.427 36 D N 2.488 122.874 120.400 -0.024 0.000 2.648 36 D HA 0.326 4.966 4.640 0.000 0.000 0.244 36 D C 0.673 176.973 176.300 -0.000 0.000 1.244 36 D CA -0.050 53.940 54.000 -0.016 0.000 0.772 36 D CB 2.193 42.985 40.800 -0.013 0.000 1.379 36 D HN 0.593 nan 8.370 nan 0.000 0.428 37 I N -0.526 120.045 120.570 0.003 0.000 2.716 37 I HA 0.130 4.300 4.170 0.000 0.000 0.259 37 I C 0.957 177.083 176.117 0.014 0.000 1.172 37 I CA 0.139 61.444 61.300 0.008 0.000 1.478 37 I CB -0.118 37.887 38.000 0.007 0.000 1.104 37 I HN 0.055 nan 8.210 nan 0.000 0.439 38 N N 2.962 121.673 118.700 0.019 0.000 2.444 38 N HA -0.028 4.712 4.740 0.000 0.000 0.271 38 N C 0.956 176.487 175.510 0.034 0.000 1.069 38 N CA 0.152 53.218 53.050 0.026 0.000 0.965 38 N CB 1.380 39.885 38.487 0.030 0.000 1.092 38 N HN 0.496 nan 8.380 nan 0.000 0.476 39 E N 2.481 122.700 120.200 0.032 0.000 2.106 39 E HA -0.213 4.137 4.350 0.000 0.000 0.192 39 E C 1.105 177.733 176.600 0.047 0.000 0.984 39 E CA 0.988 57.410 56.400 0.037 0.000 0.806 39 E CB -0.145 29.572 29.700 0.028 0.000 0.750 39 E HN 0.753 nan 8.360 nan 0.000 0.458 40 E N 0.861 121.088 120.200 0.045 0.000 2.204 40 E HA -0.184 4.166 4.350 0.000 0.000 0.195 40 E C 1.789 178.437 176.600 0.081 0.000 0.990 40 E CA 0.892 57.323 56.400 0.050 0.000 0.821 40 E CB 0.204 29.929 29.700 0.042 0.000 0.750 40 E HN 0.078 nan 8.360 nan 0.000 0.477 41 K N 0.033 120.491 120.400 0.096 0.000 2.076 41 K HA -0.039 4.281 4.320 0.000 0.000 0.204 41 K C 2.151 178.879 176.600 0.215 0.000 1.051 41 K CA 0.746 57.129 56.287 0.160 0.000 0.949 41 K CB -0.277 32.284 32.500 0.101 0.000 0.726 41 K HN 0.101 nan 8.250 nan 0.000 0.443 42 V N 2.664 122.655 119.914 0.128 0.000 2.407 42 V HA -0.220 3.900 4.120 0.000 0.000 0.248 42 V C 1.741 177.914 176.094 0.132 0.000 1.055 42 V CA 1.593 63.967 62.300 0.123 0.000 1.049 42 V CB -0.546 31.320 31.823 0.071 0.000 0.662 42 V HN 0.280 nan 8.190 nan 0.000 0.455 43 N N 0.547 119.303 118.700 0.094 0.000 2.396 43 N HA -0.013 4.727 4.740 0.000 0.000 0.180 43 N C 1.744 177.278 175.510 0.040 0.000 1.028 43 N CA 1.326 54.409 53.050 0.054 0.000 0.893 43 N CB -0.273 38.233 38.487 0.031 0.000 0.967 43 N HN 0.505 nan 8.380 nan 0.000 0.440 44 A N -0.589 122.274 122.820 0.071 0.000 2.119 44 A HA -0.021 4.299 4.320 0.000 0.000 0.216 44 A C 0.644 178.081 177.584 -0.245 0.000 1.152 44 A CA 0.732 52.731 52.037 -0.065 0.000 0.708 44 A CB -0.282 18.689 19.000 -0.049 0.000 0.805 44 A HN 0.275 nan 8.150 nan 0.000 0.460 45 Y N -1.447 118.907 120.300 0.089 0.000 2.696 45 Y HA 0.463 5.013 4.550 0.000 0.000 0.260 45 Y C 2.007 177.952 175.900 0.075 0.000 1.165 45 Y CA -0.333 57.863 58.100 0.161 0.000 1.189 45 Y CB -0.188 38.330 38.460 0.097 0.000 1.180 45 Y HN 0.266 nan 8.280 nan 0.000 0.538 46 A N 0.154 123.012 122.820 0.063 0.000 1.902 46 A HA -0.192 4.128 4.320 0.000 0.000 0.217 46 A C 2.221 179.722 177.584 -0.138 0.000 1.181 46 A CA 2.068 54.094 52.037 -0.019 0.000 0.623 46 A CB -0.731 18.247 19.000 -0.037 0.000 0.818 46 A HN 0.381 nan 8.150 nan 0.000 0.443 47 S N -2.301 113.218 115.700 -0.302 0.000 2.650 47 S HA 0.131 4.601 4.470 0.000 0.000 0.219 47 S C 0.916 174.962 174.600 -0.923 0.000 0.960 47 S CA 0.516 58.383 58.200 -0.554 0.000 0.925 47 S CB -0.587 62.220 63.200 -0.655 0.000 0.775 47 S HN 0.619 nan 8.310 nan 0.000 0.525 48 Y N 0.526 120.609 120.300 -0.362 0.000 2.425 48 Y HA 0.587 5.137 4.550 0.000 0.000 0.261 48 Y C 1.074 176.803 175.900 -0.284 0.000 1.084 48 Y CA -0.327 57.393 58.100 -0.633 0.000 1.248 48 Y CB 0.365 38.677 38.460 -0.247 0.000 1.270 48 Y HN 0.413 nan 8.280 nan 0.000 0.524 49 A N -0.005 122.835 122.820 0.034 0.000 2.324 49 A HA 0.480 4.800 4.320 0.000 0.000 0.330 49 A C 0.992 178.603 177.584 0.045 0.000 1.165 49 A CA -0.141 51.954 52.037 0.097 0.000 0.813 49 A CB 0.627 19.700 19.000 0.120 0.000 1.197 49 A HN 0.209 nan 8.150 nan 0.000 0.484 50 T N 1.130 115.739 114.554 0.092 0.000 2.635 50 T HA -0.100 4.250 4.350 0.000 0.000 0.267 50 T C 0.242 174.779 174.700 -0.271 0.000 1.040 50 T CA 2.249 64.341 62.100 -0.013 0.000 1.156 50 T CB -0.410 68.559 68.868 0.168 0.000 0.863 50 T HN 0.779 nan 8.240 nan 0.000 0.430 51 H N -1.043 118.081 119.070 0.090 0.000 2.856 51 H HA 0.636 5.192 4.556 0.000 0.000 0.355 51 H C -0.914 174.448 175.328 0.056 0.000 1.079 51 H CA -0.569 55.521 56.048 0.069 0.000 1.240 51 H CB 1.479 31.290 29.762 0.080 0.000 1.701 51 H HN 0.248 nan 8.280 nan 0.000 0.527 52 A N 3.303 126.209 122.820 0.143 0.000 2.293 52 A HA 0.612 4.932 4.320 0.000 0.000 0.312 52 A C -0.882 176.753 177.584 0.085 0.000 1.309 52 A CA -0.580 51.516 52.037 0.099 0.000 0.839 52 A CB 0.194 19.250 19.000 0.094 0.000 1.155 52 A HN 0.424 nan 8.150 nan 0.000 0.501 53 V N 3.185 123.136 119.914 0.063 0.000 2.630 53 V HA 0.445 4.565 4.120 0.000 0.000 0.305 53 V C 0.052 176.162 176.094 0.026 0.000 1.046 53 V CA -0.556 61.772 62.300 0.045 0.000 0.934 53 V CB 1.811 33.655 31.823 0.035 0.000 1.003 53 V HN 0.737 nan 8.190 nan 0.000 0.451 54 I N 3.387 123.972 120.570 0.026 0.000 2.304 54 I HA 0.692 4.862 4.170 0.000 0.000 0.291 54 I C 0.286 176.410 176.117 0.012 0.000 1.018 54 I CA 0.135 61.446 61.300 0.019 0.000 1.260 54 I CB 1.010 39.023 38.000 0.022 0.000 1.390 54 I HN 0.813 nan 8.210 nan 0.000 0.475 55 A N 5.644 128.466 122.820 0.005 0.000 2.604 55 A HA 0.477 4.797 4.320 0.000 0.000 0.295 55 A C -1.224 176.359 177.584 -0.002 0.000 1.067 55 A CA -0.736 51.301 52.037 0.001 0.000 0.683 55 A CB 1.660 20.658 19.000 -0.004 0.000 1.281 55 A HN 0.574 nan 8.150 nan 0.000 0.407 56 N N 1.216 119.916 118.700 -0.000 0.000 2.437 56 N HA 0.400 5.140 4.740 0.000 0.000 0.243 56 N C 0.970 176.478 175.510 -0.003 0.000 1.041 56 N CA 0.378 53.428 53.050 -0.000 0.000 0.940 56 N CB 1.565 40.053 38.487 0.003 0.000 1.133 56 N HN 0.754 nan 8.380 nan 0.000 0.506 57 A N 2.500 125.317 122.820 -0.006 0.000 2.125 57 A HA -0.130 4.190 4.320 0.000 0.000 0.219 57 A C 1.809 179.392 177.584 -0.002 0.000 1.156 57 A CA 1.908 53.940 52.037 -0.008 0.000 0.671 57 A CB -0.579 18.415 19.000 -0.011 0.000 0.794 57 A HN 0.748 nan 8.150 nan 0.000 0.459 58 T N -2.654 111.901 114.554 0.001 0.000 3.088 58 T HA 0.062 4.412 4.350 0.000 0.000 0.259 58 T C 0.353 175.055 174.700 0.003 0.000 1.122 58 T CA 0.173 62.274 62.100 0.003 0.000 1.095 58 T CB -0.072 68.799 68.868 0.004 0.000 0.930 58 T HN 0.292 nan 8.240 nan 0.000 0.508 59 E N 2.123 122.325 120.200 0.002 0.000 2.129 59 E HA 0.138 4.488 4.350 0.000 0.000 0.283 59 E C 0.851 177.453 176.600 0.002 0.000 1.080 59 E CA -0.098 56.303 56.400 0.003 0.000 0.867 59 E CB 1.356 31.058 29.700 0.003 0.000 1.056 59 E HN 0.621 nan 8.360 nan 0.000 0.404 60 E N 3.978 124.179 120.200 0.003 0.000 2.219 60 E HA -0.253 4.097 4.350 0.000 0.000 0.198 60 E C 1.393 177.995 176.600 0.004 0.000 0.998 60 E CA 1.442 57.844 56.400 0.003 0.000 0.818 60 E CB 0.255 29.957 29.700 0.004 0.000 0.741 60 E HN 0.496 nan 8.360 nan 0.000 0.477 61 N N 0.207 118.909 118.700 0.004 0.000 2.220 61 N HA -0.168 4.572 4.740 0.000 0.000 0.182 61 N C 1.409 176.922 175.510 0.005 0.000 1.023 61 N CA 1.047 54.099 53.050 0.004 0.000 0.856 61 N CB -0.416 38.074 38.487 0.004 0.000 0.997 61 N HN 0.235 nan 8.380 nan 0.000 0.429 62 E N 0.352 120.555 120.200 0.004 0.000 2.209 62 E HA -0.118 4.232 4.350 0.000 0.000 0.196 62 E C 1.790 178.392 176.600 0.003 0.000 0.993 62 E CA 0.551 56.953 56.400 0.004 0.000 0.819 62 E CB -0.053 29.648 29.700 0.002 0.000 0.745 62 E HN 0.200 nan 8.360 nan 0.000 0.477 63 L N 0.502 121.727 121.223 0.003 0.000 2.141 63 L HA -0.133 4.207 4.340 0.000 0.000 0.209 63 L C 2.055 178.932 176.870 0.013 0.000 1.094 63 L CA 1.310 56.152 54.840 0.003 0.000 0.763 63 L CB -0.215 41.846 42.059 0.003 0.000 0.908 63 L HN 0.146 nan 8.230 nan 0.000 0.437 64 L N -2.057 119.174 121.223 0.012 0.000 2.095 64 L HA -0.126 4.214 4.340 0.000 0.000 0.204 64 L C 2.386 179.265 176.870 0.015 0.000 1.080 64 L CA 0.903 55.752 54.840 0.015 0.000 0.759 64 L CB -0.482 41.582 42.059 0.009 0.000 0.914 64 L HN 0.142 nan 8.230 nan 0.000 0.439 65 S N 0.180 115.887 115.700 0.011 0.000 2.419 65 S HA -0.166 4.304 4.470 0.000 0.000 0.235 65 S C 1.815 176.423 174.600 0.013 0.000 1.019 65 S CA 1.049 59.254 58.200 0.009 0.000 0.982 65 S CB -0.233 62.972 63.200 0.007 0.000 0.789 65 S HN 0.185 nan 8.310 nan 0.000 0.490 66 L N 1.060 122.294 121.223 0.018 0.000 2.179 66 L HA 0.207 4.547 4.340 0.000 0.000 0.208 66 L C 1.680 178.593 176.870 0.072 0.000 1.096 66 L CA 1.397 56.253 54.840 0.026 0.000 0.779 66 L CB -0.996 41.066 42.059 0.004 0.000 0.922 66 L HN 0.460 nan 8.230 nan 0.000 0.443 67 G N -0.937 107.908 108.800 0.075 0.000 2.147 67 G HA2 -0.338 3.622 3.960 0.000 0.000 0.244 67 G HA3 -0.338 3.622 3.960 0.000 0.000 0.244 67 G C 1.027 176.062 174.900 0.225 0.000 1.005 67 G CA 0.477 45.642 45.100 0.108 0.000 0.713 67 G HN 0.339 nan 8.290 nan 0.000 0.515 68 I N 1.352 122.031 120.570 0.182 0.000 2.423 68 I HA -0.128 4.042 4.170 0.000 0.000 0.254 68 I C 2.731 178.995 176.117 0.246 0.000 1.151 68 I CA 2.218 63.645 61.300 0.213 0.000 1.421 68 I CB -0.151 37.865 38.000 0.027 0.000 1.079 68 I HN 0.551 nan 8.210 nan 0.000 0.431 69 R N 0.219 120.799 120.500 0.133 0.000 2.249 69 R HA -0.119 4.221 4.340 0.000 0.000 0.230 69 R C 0.738 177.076 176.300 0.063 0.000 1.121 69 R CA 1.554 57.700 56.100 0.076 0.000 0.997 69 R CB -0.910 29.410 30.300 0.033 0.000 0.867 69 R HN 0.394 nan 8.270 nan 0.000 0.465 70 N N 0.205 118.948 118.700 0.071 0.000 2.322 70 N HA 0.086 4.826 4.740 0.000 0.000 0.216 70 N C -1.142 174.205 175.510 -0.270 0.000 1.144 70 N CA 0.257 53.242 53.050 -0.110 0.000 0.830 70 N CB 0.239 38.597 38.487 -0.215 0.000 1.034 70 N HN 0.092 nan 8.380 nan 0.000 0.484 71 F N 0.582 120.500 119.950 -0.054 0.000 2.482 71 F HA 0.295 4.822 4.527 0.000 0.000 0.331 71 F C 1.677 177.431 175.800 -0.077 0.000 1.115 71 F CA -0.915 57.049 58.000 -0.060 0.000 0.955 71 F CB 1.842 40.823 39.000 -0.032 0.000 1.136 71 F HN -0.203 nan 8.300 nan 0.000 0.452 72 E N 1.988 122.220 120.200 0.053 0.000 2.077 72 E HA -0.157 4.193 4.350 0.000 0.000 0.193 72 E C -0.578 175.920 176.600 -0.170 0.000 0.989 72 E CA 1.507 57.873 56.400 -0.057 0.000 0.800 72 E CB 0.052 29.749 29.700 -0.005 0.000 0.746 72 E HN 0.482 nan 8.360 nan 0.000 0.452 73 Y N -1.179 119.123 120.300 0.004 0.000 2.425 73 Y HA 0.379 4.929 4.550 0.000 0.000 0.344 73 Y C -0.338 175.535 175.900 -0.044 0.000 0.969 73 Y CA -0.819 57.234 58.100 -0.078 0.000 1.052 73 Y CB 2.111 40.492 38.460 -0.132 0.000 1.215 73 Y HN -0.395 nan 8.280 nan 0.000 0.451 74 V N 5.206 125.134 119.914 0.023 0.000 2.577 74 V HA 0.426 4.546 4.120 0.000 0.000 0.303 74 V C -0.850 175.236 176.094 -0.013 0.000 1.042 74 V CA -0.791 61.494 62.300 -0.025 0.000 0.872 74 V CB 1.841 33.643 31.823 -0.035 0.000 0.998 74 V HN 0.496 nan 8.190 nan 0.000 0.423 75 I N 5.111 125.668 120.570 -0.021 0.000 2.336 75 I HA 0.411 4.581 4.170 0.000 0.000 0.292 75 I C -0.016 176.133 176.117 0.052 0.000 0.991 75 I CA -0.727 60.604 61.300 0.052 0.000 1.227 75 I CB 1.651 39.659 38.000 0.015 0.000 1.366 75 I HN 0.247 nan 8.210 nan 0.000 0.466 76 V N 6.230 126.202 119.914 0.097 0.000 2.318 76 V HA 0.442 4.562 4.120 0.000 0.000 0.271 76 V C 0.902 177.066 176.094 0.117 0.000 1.030 76 V CA -0.394 61.947 62.300 0.069 0.000 0.844 76 V CB 1.024 32.875 31.823 0.047 0.000 1.015 76 V HN 0.894 nan 8.190 nan 0.000 0.460 77 A N 6.167 129.060 122.820 0.122 0.000 2.713 77 A HA 0.451 4.771 4.320 0.000 0.000 0.296 77 A C 0.415 178.071 177.584 0.120 0.000 1.255 77 A CA -0.338 51.824 52.037 0.209 0.000 0.955 77 A CB -0.163 19.004 19.000 0.278 0.000 1.149 77 A HN 0.577 nan 8.150 nan 0.000 0.538 78 I N 0.854 121.469 120.570 0.076 0.000 2.648 78 I HA 0.117 4.287 4.170 0.000 0.000 0.284 78 I C 1.414 177.565 176.117 0.056 0.000 1.153 78 I CA 0.337 61.669 61.300 0.054 0.000 1.426 78 I CB 0.119 38.146 38.000 0.046 0.000 1.381 78 I HN 0.291 nan 8.210 nan 0.000 0.571 79 G N 4.791 113.616 108.800 0.041 0.000 3.311 79 G HA2 0.272 4.232 3.960 0.000 0.000 0.169 79 G HA3 0.272 4.232 3.960 0.000 0.000 0.169 79 G C 0.483 175.394 174.900 0.018 0.000 1.852 79 G CA 0.266 45.385 45.100 0.032 0.000 1.010 79 G HN 0.719 nan 8.290 nan 0.000 0.530 80 A N 0.548 123.376 122.820 0.013 0.000 3.004 80 A HA 0.302 4.622 4.320 0.000 0.000 0.254 80 A C 0.574 178.151 177.584 -0.012 0.000 1.857 80 A CA 0.141 52.179 52.037 0.002 0.000 1.460 80 A CB -0.969 18.037 19.000 0.010 0.000 0.963 80 A HN 0.385 nan 8.150 nan 0.000 0.624 81 N N 0.754 119.436 118.700 -0.031 0.000 2.751 81 N HA 0.185 4.925 4.740 0.000 0.000 0.234 81 N C 0.494 175.948 175.510 -0.095 0.000 1.403 81 N CA -0.376 52.649 53.050 -0.040 0.000 0.747 81 N CB 0.184 38.662 38.487 -0.015 0.000 1.326 81 N HN 0.302 nan 8.380 nan 0.000 0.532 82 I N 0.518 120.981 120.570 -0.179 0.000 2.194 82 I HA -0.341 3.829 4.170 0.000 0.000 0.246 82 I C 2.353 178.345 176.117 -0.208 0.000 1.093 82 I CA 1.336 62.393 61.300 -0.405 0.000 1.355 82 I CB 0.118 37.892 38.000 -0.377 0.000 1.046 82 I HN 0.558 nan 8.210 nan 0.000 0.413 83 Q N 0.906 120.656 119.800 -0.083 0.000 2.050 83 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 83 Q C 2.321 178.312 176.000 -0.014 0.000 0.980 83 Q CA 1.997 57.783 55.803 -0.028 0.000 0.840 83 Q CB -0.103 28.632 28.738 -0.006 0.000 0.898 83 Q HN 0.547 nan 8.270 nan 0.000 0.424 84 A N -0.021 122.791 122.820 -0.013 0.000 1.930 84 A HA -0.155 4.165 4.320 0.000 0.000 0.217 84 A C 2.163 179.757 177.584 0.016 0.000 1.175 84 A CA 1.646 53.684 52.037 0.002 0.000 0.627 84 A CB -0.827 18.174 19.000 0.002 0.000 0.815 84 A HN 0.466 nan 8.150 nan 0.000 0.443 85 S N -0.276 115.439 115.700 0.024 0.000 2.348 85 S HA -0.181 4.289 4.470 0.000 0.000 0.221 85 S C 2.312 176.976 174.600 0.106 0.000 1.033 85 S CA 2.627 60.880 58.200 0.088 0.000 1.010 85 S CB -0.770 62.542 63.200 0.188 0.000 0.891 85 S HN 0.823 nan 8.310 nan 0.000 0.442 86 T N 0.236 114.853 114.554 0.105 0.000 2.821 86 T HA -0.035 4.315 4.350 0.000 0.000 0.267 86 T C 1.811 176.527 174.700 0.027 0.000 1.046 86 T CA 1.262 63.404 62.100 0.070 0.000 1.139 86 T CB -0.678 68.211 68.868 0.035 0.000 0.871 86 T HN 0.253 nan 8.240 nan 0.000 0.454 87 L N 1.901 123.136 121.223 0.019 0.000 1.994 87 L HA -0.008 4.332 4.340 0.000 0.000 0.208 87 L C 2.742 179.618 176.870 0.010 0.000 1.071 87 L CA 2.112 56.959 54.840 0.012 0.000 0.745 87 L CB -1.457 40.607 42.059 0.010 0.000 0.892 87 L HN 0.317 nan 8.230 nan 0.000 0.431 88 T N -1.034 113.528 114.554 0.013 0.000 2.652 88 T HA -0.227 4.123 4.350 0.000 0.000 0.267 88 T C 1.792 176.496 174.700 0.007 0.000 1.039 88 T CA 2.334 64.439 62.100 0.009 0.000 1.153 88 T CB -0.757 68.117 68.868 0.011 0.000 0.863 88 T HN 0.688 nan 8.240 nan 0.000 0.428 89 T N 1.006 115.567 114.554 0.010 0.000 2.803 89 T HA -0.095 4.255 4.350 0.000 0.000 0.269 89 T C 1.911 176.610 174.700 -0.002 0.000 1.052 89 T CA 0.859 62.960 62.100 0.002 0.000 1.136 89 T CB -0.601 68.260 68.868 -0.011 0.000 0.864 89 T HN 0.090 nan 8.240 nan 0.000 0.467 90 L N 1.036 122.258 121.223 -0.001 0.000 2.017 90 L HA 0.169 4.509 4.340 0.000 0.000 0.208 90 L C 2.557 179.427 176.870 -0.000 0.000 1.073 90 L CA 1.475 56.314 54.840 -0.002 0.000 0.745 90 L CB -0.750 41.309 42.059 0.000 0.000 0.894 90 L HN 0.352 nan 8.230 nan 0.000 0.432 91 L N -1.765 119.459 121.223 0.002 0.000 2.046 91 L HA -0.234 4.106 4.340 0.000 0.000 0.208 91 L C 2.506 179.377 176.870 0.002 0.000 1.077 91 L CA 1.119 55.960 54.840 0.002 0.000 0.747 91 L CB -0.884 41.176 42.059 0.003 0.000 0.896 91 L HN 0.258 nan 8.230 nan 0.000 0.432 92 L N 0.262 121.487 121.223 0.002 0.000 2.012 92 L HA -0.225 4.115 4.340 0.000 0.000 0.210 92 L C 2.721 179.593 176.870 0.003 0.000 1.073 92 L CA 1.312 56.154 54.840 0.004 0.000 0.748 92 L CB -0.534 41.527 42.059 0.004 0.000 0.891 92 L HN 0.217 nan 8.230 nan 0.000 0.431 93 K N 0.607 121.007 120.400 0.000 0.000 2.209 93 K HA -0.173 4.147 4.320 0.000 0.000 0.204 93 K C 1.836 178.435 176.600 -0.003 0.000 1.048 93 K CA 1.315 57.601 56.287 -0.002 0.000 0.940 93 K CB -0.011 32.485 32.500 -0.006 0.000 0.729 93 K HN 0.337 nan 8.250 nan 0.000 0.451 94 E N -0.542 119.658 120.200 -0.001 0.000 2.152 94 E HA -0.071 4.279 4.350 0.000 0.000 0.192 94 E C 0.934 177.534 176.600 0.000 0.000 0.983 94 E CA 0.464 56.864 56.400 -0.001 0.000 0.818 94 E CB 0.075 29.775 29.700 0.000 0.000 0.758 94 E HN 0.133 nan 8.360 nan 0.000 0.467 95 L N 0.952 122.176 121.223 0.002 0.000 2.650 95 L HA 0.000 4.340 4.340 0.000 0.000 0.235 95 L C -0.355 176.516 176.870 0.001 0.000 1.149 95 L CA 0.854 55.697 54.840 0.004 0.000 0.887 95 L CB -1.218 40.848 42.059 0.012 0.000 1.021 95 L HN 0.096 nan 8.230 nan 0.000 0.441 96 D N 0.119 120.518 120.400 -0.003 0.000 2.705 96 D HA -0.220 4.420 4.640 0.000 0.000 0.240 96 D C 0.251 176.543 176.300 -0.013 0.000 1.137 96 D CA 0.470 54.465 54.000 -0.009 0.000 0.677 96 D CB -0.993 39.801 40.800 -0.010 0.000 1.049 96 D HN 0.230 nan 8.370 nan 0.000 0.427 97 I N 0.234 120.798 120.570 -0.010 0.000 2.471 97 I HA 0.072 4.242 4.170 0.000 0.000 0.286 97 I C -0.787 175.302 176.117 -0.048 0.000 1.079 97 I CA -1.851 59.438 61.300 -0.017 0.000 1.398 97 I CB 0.981 38.981 38.000 -0.000 0.000 1.403 97 I HN -0.009 nan 8.210 nan 0.000 0.530 98 P HA -0.185 nan 4.420 nan 0.000 0.217 98 P C -0.716 176.484 177.300 -0.168 0.000 1.162 98 P CA 1.599 64.620 63.100 -0.132 0.000 0.901 98 P CB 0.107 31.696 31.700 -0.184 0.000 0.793 99 N N -1.400 117.150 118.700 -0.250 0.000 2.480 99 N HA 0.431 5.171 4.740 0.000 0.000 0.289 99 N C -1.177 174.297 175.510 -0.060 0.000 1.073 99 N CA -0.398 52.533 53.050 -0.200 0.000 0.885 99 N CB 1.686 39.795 38.487 -0.630 0.000 1.421 99 N HN -0.041 nan 8.380 nan 0.000 0.503 100 I N 1.655 122.308 120.570 0.138 0.000 2.382 100 I HA 0.539 4.709 4.170 0.000 0.000 0.286 100 I C -1.346 175.028 176.117 0.428 0.000 1.002 100 I CA -0.677 60.726 61.300 0.172 0.000 1.135 100 I CB 0.662 38.712 38.000 0.082 0.000 1.288 100 I HN 0.448 nan 8.210 nan 0.000 0.448 101 W N 6.674 127.997 121.300 0.038 0.000 2.520 101 W HA 0.632 5.292 4.660 0.000 0.000 0.323 101 W C -0.899 175.620 176.519 -0.001 0.000 1.062 101 W CA -0.978 56.384 57.345 0.029 0.000 1.215 101 W CB 1.595 31.108 29.460 0.088 0.000 1.340 101 W HN 0.057 nan 8.180 nan 0.000 0.516 102 V N 2.587 122.573 119.914 0.120 0.000 2.709 102 V HA 0.335 4.455 4.120 0.000 0.000 0.308 102 V C -0.216 175.796 176.094 -0.136 0.000 1.062 102 V CA -1.787 60.507 62.300 -0.010 0.000 0.901 102 V CB 1.901 33.647 31.823 -0.127 0.000 1.003 102 V HN 0.379 nan 8.190 nan 0.000 0.425 103 K N 3.141 123.463 120.400 -0.129 0.000 2.312 103 K HA 0.673 4.993 4.320 0.000 0.000 0.287 103 K C -0.058 176.337 176.600 -0.341 0.000 1.062 103 K CA -0.135 55.959 56.287 -0.322 0.000 0.934 103 K CB 0.917 33.198 32.500 -0.364 0.000 1.027 103 K HN 0.928 nan 8.250 nan 0.000 0.478 104 A N 3.728 126.242 122.820 -0.511 0.000 2.306 104 A HA 0.133 4.454 4.320 0.000 0.000 0.314 104 A C 0.672 178.165 177.584 -0.152 0.000 1.164 104 A CA -0.561 51.184 52.037 -0.488 0.000 0.822 104 A CB 1.327 19.909 19.000 -0.698 0.000 1.130 104 A HN 1.011 nan 8.150 nan 0.000 0.496 105 Q N 0.754 120.705 119.800 0.252 0.000 2.204 105 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 105 Q C 0.175 176.300 176.000 0.209 0.000 0.946 105 Q CA 1.530 57.438 55.803 0.176 0.000 0.859 105 Q CB 0.039 28.863 28.738 0.144 0.000 0.946 105 Q HN 0.960 nan 8.270 nan 0.000 0.474 106 N N -3.278 115.600 118.700 0.297 0.000 3.378 106 N HA -0.053 4.687 4.740 0.000 0.000 0.294 106 N C -0.287 175.463 175.510 0.401 0.000 1.544 106 N CA -0.524 52.725 53.050 0.332 0.000 0.872 106 N CB -0.465 38.178 38.487 0.260 0.000 1.670 106 N HN -0.080 nan 8.380 nan 0.000 0.551 107 Y N -0.130 120.295 120.300 0.208 0.000 2.097 107 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 107 Y C 2.190 178.225 175.900 0.225 0.000 1.152 107 Y CA 2.103 60.295 58.100 0.154 0.000 1.136 107 Y CB -0.605 37.894 38.460 0.065 0.000 0.975 107 Y HN 0.659 nan 8.280 nan 0.000 0.498 108 Y N 0.148 120.516 120.300 0.114 0.000 2.081 108 Y HA -0.349 4.201 4.550 0.000 0.000 0.280 108 Y C 2.737 178.672 175.900 0.057 0.000 1.163 108 Y CA 2.433 60.549 58.100 0.026 0.000 1.135 108 Y CB -1.467 37.048 38.460 0.091 0.000 0.970 108 Y HN 0.440 nan 8.280 nan 0.000 0.498 109 H N -1.755 117.155 119.070 -0.267 0.000 2.319 109 H HA -0.264 4.293 4.556 0.000 0.000 0.299 109 H C 2.315 177.490 175.328 -0.255 0.000 1.092 109 H CA 1.617 57.446 56.048 -0.364 0.000 1.302 109 H CB -0.347 29.335 29.762 -0.133 0.000 1.373 109 H HN 0.649 nan 8.280 nan 0.000 0.497 110 H N 0.572 119.554 119.070 -0.146 0.000 2.319 110 H HA -0.117 4.439 4.556 0.000 0.000 0.297 110 H C 2.346 177.527 175.328 -0.246 0.000 1.097 110 H CA 2.116 58.054 56.048 -0.183 0.000 1.285 110 H CB 0.154 29.916 29.762 0.001 0.000 1.368 110 H HN 0.224 nan 8.280 nan 0.000 0.495 111 K N -0.053 120.273 120.400 -0.124 0.000 2.063 111 K HA -0.152 4.168 4.320 0.000 0.000 0.208 111 K C 2.288 178.798 176.600 -0.151 0.000 1.048 111 K CA 1.696 57.883 56.287 -0.166 0.000 0.928 111 K CB -0.182 32.147 32.500 -0.285 0.000 0.713 111 K HN 0.404 nan 8.250 nan 0.000 0.442 112 V N -0.942 118.838 119.914 -0.223 0.000 2.488 112 V HA -0.132 3.988 4.120 0.000 0.000 0.246 112 V C 2.040 178.041 176.094 -0.156 0.000 1.046 112 V CA 1.128 63.320 62.300 -0.180 0.000 1.053 112 V CB -0.708 30.968 31.823 -0.244 0.000 0.679 112 V HN 0.153 nan 8.190 nan 0.000 0.458 113 L N 0.211 121.304 121.223 -0.216 0.000 2.046 113 L HA -0.151 4.189 4.340 0.000 0.000 0.208 113 L C 2.929 179.677 176.870 -0.204 0.000 1.077 113 L CA 2.256 56.953 54.840 -0.238 0.000 0.747 113 L CB -0.778 41.044 42.059 -0.395 0.000 0.896 113 L HN 0.390 nan 8.230 nan 0.000 0.432 114 E N 0.087 120.156 120.200 -0.218 0.000 2.070 114 E HA -0.229 4.121 4.350 0.000 0.000 0.197 114 E C 2.041 178.589 176.600 -0.086 0.000 1.004 114 E CA 1.138 57.450 56.400 -0.147 0.000 0.805 114 E CB 0.024 29.677 29.700 -0.079 0.000 0.744 114 E HN 0.327 nan 8.360 nan 0.000 0.451 115 K N 0.196 120.552 120.400 -0.072 0.000 2.305 115 K HA 0.016 4.336 4.320 0.000 0.000 0.199 115 K C 1.796 178.370 176.600 -0.043 0.000 1.047 115 K CA 0.318 56.578 56.287 -0.045 0.000 0.976 115 K CB 0.219 32.699 32.500 -0.032 0.000 0.765 115 K HN 0.148 nan 8.250 nan 0.000 0.474 116 I N -0.040 120.495 120.570 -0.058 0.000 2.928 116 I HA -0.028 4.142 4.170 0.000 0.000 0.266 116 I C 1.383 177.477 176.117 -0.038 0.000 1.234 116 I CA 1.033 62.306 61.300 -0.045 0.000 1.483 116 I CB -0.699 37.269 38.000 -0.053 0.000 1.097 116 I HN 0.371 nan 8.210 nan 0.000 0.455 117 G N 0.077 108.850 108.800 -0.046 0.000 2.367 117 G HA2 -0.115 3.845 3.960 0.000 0.000 0.181 117 G HA3 -0.115 3.845 3.960 0.000 0.000 0.181 117 G C 0.656 175.539 174.900 -0.029 0.000 1.000 117 G CA -0.120 44.962 45.100 -0.030 0.000 0.693 117 G HN 0.551 nan 8.290 nan 0.000 0.480 118 A N 0.932 123.719 122.820 -0.056 0.000 2.566 118 A HA 0.445 4.765 4.320 0.000 0.000 0.245 118 A C 1.170 178.728 177.584 -0.043 0.000 1.056 118 A CA 1.141 53.147 52.037 -0.051 0.000 0.757 118 A CB 0.160 19.079 19.000 -0.133 0.000 0.979 118 A HN 0.265 nan 8.150 nan 0.000 0.508 119 D N 0.895 121.314 120.400 0.031 0.000 2.249 119 D HA 0.023 4.663 4.640 0.000 0.000 0.205 119 D C 0.818 177.062 176.300 -0.094 0.000 0.962 119 D CA 1.064 55.079 54.000 0.025 0.000 0.860 119 D CB 0.306 41.193 40.800 0.145 0.000 0.955 119 D HN 0.646 nan 8.370 nan 0.000 0.505 120 R N 0.551 120.934 120.500 -0.194 0.000 2.548 120 R HA 0.313 4.653 4.340 0.000 0.000 0.280 120 R C -1.741 174.368 176.300 -0.319 0.000 1.061 120 R CA -0.522 55.322 56.100 -0.426 0.000 0.915 120 R CB 1.583 31.227 30.300 -1.093 0.000 1.210 120 R HN -0.229 nan 8.270 nan 0.000 0.442 121 I N 5.681 126.075 120.570 -0.294 0.000 2.404 121 I HA 0.389 4.560 4.170 0.000 0.000 0.293 121 I C -0.199 175.785 176.117 -0.222 0.000 0.992 121 I CA -0.903 60.215 61.300 -0.304 0.000 1.149 121 I CB 1.500 39.224 38.000 -0.461 0.000 1.315 121 I HN 0.558 nan 8.210 nan 0.000 0.446 122 I N 5.577 125.983 120.570 -0.275 0.000 2.404 122 I HA 0.285 4.455 4.170 0.000 0.000 0.293 122 I C 0.083 175.956 176.117 -0.407 0.000 0.992 122 I CA -0.230 60.926 61.300 -0.240 0.000 1.149 122 I CB 1.080 38.967 38.000 -0.188 0.000 1.315 122 I HN 0.346 nan 8.210 nan 0.000 0.446 123 H N 6.874 125.870 119.070 -0.125 0.000 2.645 123 H HA 0.235 4.791 4.556 0.000 0.000 0.257 123 H C -2.003 173.261 175.328 -0.107 0.000 1.269 123 H CA -1.537 54.452 56.048 -0.098 0.000 1.409 123 H CB 1.148 30.895 29.762 -0.025 0.000 1.434 123 H HN 0.357 nan 8.280 nan 0.000 0.505 124 P HA -0.251 nan 4.420 nan 0.000 0.216 124 P C 1.634 178.940 177.300 0.010 0.000 1.167 124 P CA 1.392 64.447 63.100 -0.075 0.000 0.914 124 P CB 0.680 32.288 31.700 -0.152 0.000 0.793 125 E N -0.249 119.963 120.200 0.019 0.000 2.023 125 E HA -0.207 4.143 4.350 0.000 0.000 0.196 125 E C 1.860 178.478 176.600 0.030 0.000 1.003 125 E CA 1.687 58.105 56.400 0.029 0.000 0.809 125 E CB -0.502 29.217 29.700 0.032 0.000 0.755 125 E HN 0.169 nan 8.360 nan 0.000 0.449 126 K N 0.166 120.589 120.400 0.038 0.000 2.002 126 K HA -0.132 4.188 4.320 0.000 0.000 0.209 126 K C 1.908 178.520 176.600 0.020 0.000 1.048 126 K CA 1.499 57.795 56.287 0.015 0.000 0.930 126 K CB -0.211 32.279 32.500 -0.016 0.000 0.714 126 K HN 0.110 nan 8.250 nan 0.000 0.438 127 D N 0.762 121.187 120.400 0.041 0.000 2.133 127 D HA -0.189 4.451 4.640 0.000 0.000 0.195 127 D C 1.791 178.110 176.300 0.032 0.000 0.997 127 D CA 1.267 55.288 54.000 0.035 0.000 0.840 127 D CB -0.151 40.676 40.800 0.044 0.000 0.947 127 D HN 0.045 nan 8.370 nan 0.000 0.452 128 M N 0.506 120.128 119.600 0.036 0.000 2.296 128 M HA 0.074 4.554 4.480 0.000 0.000 0.265 128 M C 1.912 178.227 176.300 0.026 0.000 1.064 128 M CA 1.239 56.561 55.300 0.037 0.000 1.109 128 M CB -0.606 32.020 32.600 0.043 0.000 1.396 128 M HN 0.013 nan 8.290 nan 0.000 0.430 129 G N -0.585 108.227 108.800 0.019 0.000 2.418 129 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 129 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 129 G C 1.464 176.369 174.900 0.008 0.000 1.158 129 G CA 1.412 46.519 45.100 0.011 0.000 0.771 129 G HN 0.529 nan 8.290 nan 0.000 0.545 130 V N -0.555 119.364 119.914 0.008 0.000 2.358 130 V HA -0.038 4.082 4.120 0.000 0.000 0.246 130 V C 2.406 178.507 176.094 0.011 0.000 1.047 130 V CA 2.424 64.727 62.300 0.005 0.000 1.035 130 V CB -0.638 31.187 31.823 0.003 0.000 0.658 130 V HN 0.329 nan 8.190 nan 0.000 0.452 131 K N -0.152 120.258 120.400 0.018 0.000 2.147 131 K HA 0.007 4.327 4.320 0.000 0.000 0.205 131 K C 2.176 178.790 176.600 0.023 0.000 1.049 131 K CA 1.543 57.844 56.287 0.024 0.000 0.936 131 K CB -0.266 32.253 32.500 0.031 0.000 0.722 131 K HN 0.413 nan 8.250 nan 0.000 0.446 132 I N 1.143 121.725 120.570 0.020 0.000 2.353 132 I HA -0.163 4.007 4.170 0.000 0.000 0.248 132 I C 2.449 178.573 176.117 0.010 0.000 1.119 132 I CA 0.999 62.310 61.300 0.018 0.000 1.417 132 I CB -1.284 36.726 38.000 0.016 0.000 1.078 132 I HN 0.067 nan 8.210 nan 0.000 0.421 133 A N 0.186 123.010 122.820 0.006 0.000 1.908 133 A HA -0.288 4.032 4.320 0.000 0.000 0.218 133 A C 2.274 179.856 177.584 -0.003 0.000 1.181 133 A CA 2.008 54.044 52.037 -0.002 0.000 0.627 133 A CB -0.669 18.329 19.000 -0.004 0.000 0.818 133 A HN 0.415 nan 8.150 nan 0.000 0.445 134 Q N 0.266 120.069 119.800 0.005 0.000 2.084 134 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 134 Q C 2.203 178.210 176.000 0.011 0.000 0.978 134 Q CA 2.309 58.117 55.803 0.009 0.000 0.844 134 Q CB -0.520 28.230 28.738 0.019 0.000 0.898 134 Q HN 0.556 nan 8.270 nan 0.000 0.426 135 S N -0.117 115.595 115.700 0.021 0.000 2.368 135 S HA -0.080 4.390 4.470 0.000 0.000 0.225 135 S C 1.793 176.387 174.600 -0.009 0.000 1.030 135 S CA 1.142 59.361 58.200 0.032 0.000 0.999 135 S CB -0.307 62.920 63.200 0.045 0.000 0.844 135 S HN 0.372 nan 8.310 nan 0.000 0.459 136 L N 0.837 122.050 121.223 -0.017 0.000 2.017 136 L HA -0.125 4.215 4.340 0.000 0.000 0.208 136 L C 2.748 179.574 176.870 -0.073 0.000 1.073 136 L CA 1.321 56.138 54.840 -0.040 0.000 0.745 136 L CB -0.635 41.409 42.059 -0.025 0.000 0.894 136 L HN 0.320 nan 8.230 nan 0.000 0.432 137 S N -0.301 115.365 115.700 -0.057 0.000 2.370 137 S HA -0.228 4.242 4.470 0.000 0.000 0.226 137 S C 1.633 176.161 174.600 -0.121 0.000 1.033 137 S CA 1.808 59.967 58.200 -0.069 0.000 1.011 137 S CB -0.260 62.916 63.200 -0.039 0.000 0.852 137 S HN 0.401 nan 8.310 nan 0.000 0.457 138 D N 1.167 121.490 120.400 -0.127 0.000 2.149 138 D HA -0.082 4.558 4.640 0.000 0.000 0.198 138 D C 2.156 178.060 176.300 -0.660 0.000 0.990 138 D CA 0.968 54.828 54.000 -0.233 0.000 0.839 138 D CB -0.428 40.358 40.800 -0.023 0.000 0.948 138 D HN 0.499 nan 8.370 nan 0.000 0.460 139 E N 0.429 120.310 120.200 -0.531 0.000 2.097 139 E HA -0.173 4.177 4.350 0.000 0.000 0.196 139 E C 1.650 177.990 176.600 -0.433 0.000 1.000 139 E CA 0.942 57.000 56.400 -0.570 0.000 0.804 139 E CB -0.315 29.252 29.700 -0.223 0.000 0.740 139 E HN 0.524 nan 8.360 nan 0.000 0.454 140 N N -0.402 118.137 118.700 -0.269 0.000 2.414 140 N HA -0.042 4.698 4.740 0.000 0.000 0.189 140 N C 2.085 177.509 175.510 -0.143 0.000 1.039 140 N CA 0.611 53.561 53.050 -0.166 0.000 0.889 140 N CB 0.282 38.708 38.487 -0.102 0.000 1.085 140 N HN -0.118 nan 8.380 nan 0.000 0.442 141 V N 2.307 122.144 119.914 -0.129 0.000 2.219 141 V HA -0.221 3.899 4.120 0.000 0.000 0.248 141 V C 2.106 178.160 176.094 -0.066 0.000 1.053 141 V CA 1.596 63.849 62.300 -0.078 0.000 1.009 141 V CB -0.661 31.129 31.823 -0.056 0.000 0.636 141 V HN 0.315 nan 8.190 nan 0.000 0.445 142 L N 0.377 121.545 121.223 -0.092 0.000 2.633 142 L HA 0.009 4.349 4.340 0.000 0.000 0.235 142 L C 0.984 177.875 176.870 0.036 0.000 1.163 142 L CA 0.446 55.299 54.840 0.023 0.000 0.859 142 L CB -0.716 41.458 42.059 0.191 0.000 0.973 142 L HN 0.623 nan 8.230 nan 0.000 0.451 143 N N 0.857 119.490 118.700 -0.112 0.000 2.501 143 N HA -0.265 4.475 4.740 0.000 0.000 0.291 143 N C -1.141 174.406 175.510 0.061 0.000 1.304 143 N CA 1.266 54.281 53.050 -0.058 0.000 0.686 143 N CB -0.553 37.939 38.487 0.008 0.000 0.924 143 N HN 0.486 nan 8.380 nan 0.000 0.533 144 Y N 0.000 120.302 120.300 0.003 0.000 2.660 144 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 144 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 144 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758