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 2dxb_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.022 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.213 63.200 0.022 0.000 0.593 4 S N 4.058 119.766 115.700 0.013 0.000 2.428 4 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 4 S C 1.740 176.344 174.600 0.006 0.000 1.014 4 S CA 0.870 59.077 58.200 0.011 0.000 0.957 4 S CB -0.271 62.933 63.200 0.006 0.000 0.784 4 S HN 0.683 nan 8.310 nan 0.000 0.499 5 I N 1.741 122.309 120.570 -0.002 0.000 2.233 5 I HA 0.010 4.180 4.170 -0.000 0.000 0.243 5 I C 2.510 178.610 176.117 -0.027 0.000 1.093 5 I CA 1.008 62.297 61.300 -0.019 0.000 1.380 5 I CB -1.271 36.714 38.000 -0.026 0.000 1.067 5 I HN 0.258 nan 8.210 nan 0.000 0.413 6 R N 1.017 121.512 120.500 -0.009 0.000 2.105 6 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 6 R C 2.078 178.406 176.300 0.047 0.000 1.135 6 R CA 1.080 57.174 56.100 -0.010 0.000 0.967 6 R CB -0.687 29.657 30.300 0.073 0.000 0.861 6 R HN 0.492 nan 8.270 nan 0.000 0.442 7 E N 0.396 120.645 120.200 0.082 0.000 2.077 7 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 7 E C 1.908 178.549 176.600 0.069 0.000 0.989 7 E CA 1.152 57.614 56.400 0.104 0.000 0.800 7 E CB -0.008 29.729 29.700 0.063 0.000 0.746 7 E HN 0.411 nan 8.360 nan 0.000 0.452 8 E N 0.075 120.290 120.200 0.024 0.000 2.106 8 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 8 E C 1.990 178.597 176.600 0.012 0.000 0.984 8 E CA 0.754 57.165 56.400 0.017 0.000 0.806 8 E CB 0.235 29.931 29.700 -0.007 0.000 0.750 8 E HN 0.050 nan 8.360 nan 0.000 0.458 9 V N 1.150 121.027 119.914 -0.062 0.000 2.261 9 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 9 V C 2.215 178.252 176.094 -0.095 0.000 1.047 9 V CA 2.021 64.245 62.300 -0.126 0.000 1.015 9 V CB -0.615 31.038 31.823 -0.284 0.000 0.642 9 V HN 0.444 nan 8.190 nan 0.000 0.446 10 H N -0.299 118.799 119.070 0.048 0.000 2.423 10 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 10 H C 2.441 177.789 175.328 0.034 0.000 1.075 10 H CA 1.722 57.791 56.048 0.034 0.000 1.342 10 H CB -0.130 29.640 29.762 0.013 0.000 1.395 10 H HN 0.340 nan 8.280 nan 0.000 0.530 11 R N 0.101 120.683 120.500 0.137 0.000 2.092 11 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 11 R C 2.202 178.551 176.300 0.081 0.000 1.119 11 R CA 1.279 57.433 56.100 0.089 0.000 0.970 11 R CB -0.109 30.234 30.300 0.072 0.000 0.864 11 R HN 0.321 nan 8.270 nan 0.000 0.440 12 H N 0.448 119.519 119.070 0.002 0.000 2.326 12 H HA -0.040 4.515 4.556 -0.000 0.000 0.301 12 H C 1.912 177.239 175.328 -0.002 0.000 1.081 12 H CA 2.011 58.053 56.048 -0.009 0.000 1.334 12 H CB -0.240 29.505 29.762 -0.028 0.000 1.385 12 H HN 0.135 nan 8.280 nan 0.000 0.504 13 L N -0.518 120.708 121.223 0.005 0.000 2.127 13 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 13 L C 2.675 179.508 176.870 -0.062 0.000 1.089 13 L CA 1.173 55.989 54.840 -0.039 0.000 0.757 13 L CB -0.609 41.484 42.059 0.056 0.000 0.899 13 L HN 0.521 nan 8.230 nan 0.000 0.434 14 G N -1.241 107.542 108.800 -0.028 0.000 2.408 14 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 14 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 14 G C 1.573 176.438 174.900 -0.058 0.000 1.156 14 G CA 0.895 45.978 45.100 -0.028 0.000 0.793 14 G HN 0.245 nan 8.290 nan 0.000 0.535 15 T N 1.466 115.970 114.554 -0.084 0.000 2.777 15 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 15 T C 2.704 177.331 174.700 -0.121 0.000 1.040 15 T CA 1.661 63.709 62.100 -0.088 0.000 1.141 15 T CB -0.421 68.403 68.868 -0.073 0.000 0.868 15 T HN 0.301 nan 8.240 nan 0.000 0.444 16 V N 1.005 120.793 119.914 -0.211 0.000 2.568 16 V HA -0.059 4.061 4.120 -0.000 0.000 0.253 16 V C 2.615 178.649 176.094 -0.100 0.000 1.072 16 V CA 1.405 63.595 62.300 -0.183 0.000 1.084 16 V CB -1.604 30.065 31.823 -0.256 0.000 0.676 16 V HN 0.429 nan 8.190 nan 0.000 0.469 17 A N 0.893 123.664 122.820 -0.082 0.000 1.972 17 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 17 A C 2.198 179.759 177.584 -0.038 0.000 1.169 17 A CA 1.984 53.992 52.037 -0.049 0.000 0.635 17 A CB -0.643 18.334 19.000 -0.037 0.000 0.810 17 A HN 0.610 nan 8.150 nan 0.000 0.446 18 L N -1.315 119.882 121.223 -0.042 0.000 2.191 18 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 18 L C 2.125 178.973 176.870 -0.036 0.000 1.103 18 L CA 1.078 55.898 54.840 -0.034 0.000 0.769 18 L CB -0.450 41.589 42.059 -0.033 0.000 0.908 18 L HN 0.429 nan 8.230 nan 0.000 0.438 19 M N -0.859 118.717 119.600 -0.040 0.000 2.431 19 M HA 0.069 4.549 4.480 -0.000 0.000 0.237 19 M C 0.452 176.736 176.300 -0.026 0.000 1.130 19 M CA -0.218 55.062 55.300 -0.034 0.000 1.002 19 M CB 0.046 32.625 32.600 -0.035 0.000 1.524 19 M HN 0.007 nan 8.290 nan 0.000 0.482 20 Q N 3.222 123.008 119.800 -0.024 0.000 2.239 20 Q HA 0.107 4.447 4.340 -0.000 0.000 0.286 20 Q C -2.275 173.722 176.000 -0.006 0.000 1.102 20 Q CA -0.702 55.093 55.803 -0.013 0.000 0.936 20 Q CB 0.115 28.848 28.738 -0.009 0.000 1.127 20 Q HN 0.083 nan 8.270 nan 0.000 0.380 21 P HA 0.377 nan 4.420 nan 0.000 0.269 21 P C -1.517 175.793 177.300 0.017 0.000 1.209 21 P CA -0.002 63.102 63.100 0.006 0.000 0.776 21 P CB 1.103 32.807 31.700 0.007 0.000 0.876 22 A N 1.650 124.488 122.820 0.029 0.000 2.586 22 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 22 A C -1.669 175.955 177.584 0.066 0.000 1.062 22 A CA -0.692 51.374 52.037 0.047 0.000 0.666 22 A CB 0.666 19.705 19.000 0.064 0.000 1.281 22 A HN 0.401 nan 8.150 nan 0.000 0.421 23 L N 2.126 123.388 121.223 0.065 0.000 2.288 23 L HA 0.327 4.667 4.340 -0.000 0.000 0.283 23 L C -0.210 176.716 176.870 0.094 0.000 1.072 23 L CA -0.362 54.518 54.840 0.068 0.000 0.862 23 L CB 0.434 42.517 42.059 0.039 0.000 1.245 23 L HN 0.804 nan 8.230 nan 0.000 0.432 24 H N 3.755 122.834 119.070 0.014 0.000 2.820 24 H HA 0.140 4.696 4.556 -0.000 0.000 0.278 24 H C -0.273 175.068 175.328 0.021 0.000 1.142 24 H CA -0.025 56.033 56.048 0.015 0.000 1.346 24 H CB 0.636 30.407 29.762 0.016 0.000 1.438 24 H HN 0.494 nan 8.280 nan 0.000 0.473 25 Q N 5.052 124.725 119.800 -0.212 0.000 2.430 25 Q HA 0.168 4.507 4.340 -0.000 0.000 0.245 25 Q C -0.656 175.203 176.000 -0.236 0.000 1.021 25 Q CA -0.758 54.959 55.803 -0.143 0.000 0.867 25 Q CB 0.574 29.270 28.738 -0.071 0.000 1.210 25 Q HN 0.746 nan 8.270 nan 0.000 0.487 26 Q N 1.631 121.331 119.800 -0.167 0.000 2.352 26 Q HA 0.135 4.474 4.340 -0.000 0.000 0.260 26 Q C -0.259 175.583 176.000 -0.264 0.000 0.976 26 Q CA 0.286 55.963 55.803 -0.209 0.000 0.881 26 Q CB 0.919 29.636 28.738 -0.036 0.000 1.235 26 Q HN 0.568 nan 8.270 nan 0.000 0.419 27 T N -0.707 113.622 114.554 -0.374 0.000 2.771 27 T HA 0.323 4.673 4.350 -0.000 0.000 0.281 27 T C -0.430 173.970 174.700 -0.499 0.000 0.982 27 T CA -0.864 61.061 62.100 -0.292 0.000 0.978 27 T CB 0.697 69.490 68.868 -0.125 0.000 0.930 27 T HN 0.511 nan 8.240 nan 0.000 0.447 28 H N 2.620 121.683 119.070 -0.012 0.000 2.348 28 H HA 0.513 5.069 4.556 -0.000 0.000 0.232 28 H C 0.812 176.125 175.328 -0.024 0.000 1.419 28 H CA -0.179 55.861 56.048 -0.014 0.000 1.416 28 H CB 0.327 30.087 29.762 -0.004 0.000 1.510 28 H HN 1.168 nan 8.280 nan 0.000 0.507 29 A N 2.790 125.615 122.820 0.009 0.000 2.303 29 A HA -0.153 4.167 4.320 -0.000 0.000 0.286 29 A C -1.814 175.768 177.584 -0.002 0.000 1.429 29 A CA -0.307 51.721 52.037 -0.016 0.000 0.738 29 A CB -1.518 17.485 19.000 0.005 0.000 1.149 29 A HN 0.449 nan 8.150 nan 0.000 0.364 30 P HA 0.492 nan 4.420 nan 0.000 0.272 30 P C 0.366 177.667 177.300 0.002 0.000 1.240 30 P CA 0.363 63.466 63.100 0.005 0.000 0.791 30 P CB 0.691 32.394 31.700 0.006 0.000 0.978 31 A N 2.557 125.386 122.820 0.014 0.000 2.366 31 A HA 0.320 4.639 4.320 -0.000 0.000 0.249 31 A C -1.277 176.320 177.584 0.021 0.000 1.084 31 A CA -1.122 50.924 52.037 0.015 0.000 0.794 31 A CB -0.967 18.043 19.000 0.017 0.000 1.034 31 A HN 0.367 nan 8.150 nan 0.000 0.491 32 P HA -0.178 nan 4.420 nan 0.000 0.216 32 P C 1.445 178.768 177.300 0.038 0.000 1.150 32 P CA 2.298 65.419 63.100 0.035 0.000 0.843 32 P CB -0.156 31.561 31.700 0.028 0.000 0.787 33 T N -3.365 111.206 114.554 0.029 0.000 3.098 33 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 33 T C 1.261 175.983 174.700 0.036 0.000 1.145 33 T CA 0.911 63.028 62.100 0.028 0.000 1.092 33 T CB -0.713 68.168 68.868 0.021 0.000 0.908 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 E N 0.277 120.502 120.200 0.042 0.000 2.474 34 E HA 0.200 4.550 4.350 -0.000 0.000 0.195 34 E C -0.213 176.430 176.600 0.072 0.000 1.039 34 E CA -0.201 56.228 56.400 0.049 0.000 0.881 34 E CB 0.380 30.105 29.700 0.042 0.000 0.970 34 E HN 0.446 nan 8.360 nan 0.000 0.486 35 I N 2.968 123.589 120.570 0.085 0.000 2.306 35 I HA 0.085 4.254 4.170 -0.000 0.000 0.288 35 I C 0.881 177.075 176.117 0.128 0.000 1.036 35 I CA -0.216 61.164 61.300 0.132 0.000 1.221 35 I CB 0.380 38.480 38.000 0.167 0.000 1.385 35 I HN -0.046 nan 8.210 nan 0.000 0.472 36 T N 1.887 116.515 114.554 0.124 0.000 2.788 36 T HA 0.129 4.479 4.350 -0.000 0.000 0.280 36 T C 1.388 176.180 174.700 0.152 0.000 0.984 36 T CA -0.168 62.000 62.100 0.114 0.000 0.972 36 T CB 1.232 70.154 68.868 0.090 0.000 1.039 36 T HN 0.621 nan 8.240 nan 0.000 0.530 37 H N 0.175 119.287 119.070 0.070 0.000 2.389 37 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 37 H C 1.733 177.143 175.328 0.138 0.000 1.081 37 H CA 1.971 58.070 56.048 0.086 0.000 1.345 37 H CB -0.419 29.357 29.762 0.023 0.000 1.393 37 H HN 0.725 nan 8.280 nan 0.000 0.520 38 T N 1.504 116.063 114.554 0.008 0.000 2.746 38 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 38 T C 2.374 177.032 174.700 -0.070 0.000 1.039 38 T CA 1.250 63.321 62.100 -0.049 0.000 1.142 38 T CB -0.211 68.667 68.868 0.016 0.000 0.866 38 T HN 0.253 nan 8.240 nan 0.000 0.444 39 L N -0.365 120.861 121.223 0.004 0.000 2.156 39 L HA 0.046 4.385 4.340 -0.000 0.000 0.208 39 L C 2.203 179.135 176.870 0.103 0.000 1.095 39 L CA 0.920 55.766 54.840 0.009 0.000 0.770 39 L CB -0.455 41.682 42.059 0.131 0.000 0.914 39 L HN 0.207 nan 8.230 nan 0.000 0.439 40 F N 0.899 120.842 119.950 -0.011 0.000 2.102 40 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 40 F C 2.832 178.594 175.800 -0.064 0.000 1.105 40 F CA 1.651 59.654 58.000 0.006 0.000 1.239 40 F CB -0.146 38.832 39.000 -0.037 0.000 0.991 40 F HN -0.124 nan 8.300 nan 0.000 0.474 41 R N 0.233 120.707 120.500 -0.045 0.000 2.092 41 R HA -0.117 4.222 4.340 -0.000 0.000 0.231 41 R C 2.294 178.508 176.300 -0.143 0.000 1.119 41 R CA 1.263 57.294 56.100 -0.115 0.000 0.970 41 R CB -0.578 29.614 30.300 -0.180 0.000 0.864 41 R HN 0.361 nan 8.270 nan 0.000 0.440 42 A N -0.262 122.454 122.820 -0.173 0.000 1.930 42 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 42 A C 1.845 179.272 177.584 -0.262 0.000 1.175 42 A CA 1.032 52.931 52.037 -0.231 0.000 0.627 42 A CB -0.650 18.163 19.000 -0.313 0.000 0.815 42 A HN 0.514 nan 8.150 nan 0.000 0.443 43 Y N 0.418 120.615 120.300 -0.171 0.000 2.337 43 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 43 Y C 2.726 178.479 175.900 -0.244 0.000 1.123 43 Y CA 1.405 59.389 58.100 -0.192 0.000 1.201 43 Y CB 0.076 38.414 38.460 -0.204 0.000 1.011 43 Y HN 0.469 nan 8.280 nan 0.000 0.545 44 T N -1.087 113.352 114.554 -0.191 0.000 3.144 44 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 44 T C 0.663 175.277 174.700 -0.143 0.000 1.089 44 T CA -0.608 61.352 62.100 -0.234 0.000 0.989 44 T CB -0.425 68.187 68.868 -0.428 0.000 0.992 44 T HN 0.207 nan 8.240 nan 0.000 0.540 45 R N 1.324 121.755 120.500 -0.116 0.000 2.863 45 R HA 0.372 4.711 4.340 -0.000 0.000 0.273 45 R C -0.157 176.085 176.300 -0.097 0.000 1.057 45 R CA -0.601 55.447 56.100 -0.086 0.000 1.191 45 R CB -0.099 30.154 30.300 -0.079 0.000 1.104 45 R HN 0.140 nan 8.270 nan 0.000 0.519 46 V N -1.806 118.057 119.914 -0.084 0.000 2.364 46 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 46 V C -2.034 173.971 176.094 -0.148 0.000 1.036 46 V CA -2.272 59.934 62.300 -0.157 0.000 0.880 46 V CB 1.184 32.909 31.823 -0.165 0.000 0.991 46 V HN 0.674 nan 8.190 nan 0.000 0.460 47 P HA -0.203 nan 4.420 nan 0.000 0.217 47 P C 1.362 178.368 177.300 -0.489 0.000 1.148 47 P CA 2.293 65.163 63.100 -0.383 0.000 0.834 47 P CB -0.202 31.170 31.700 -0.546 0.000 0.783 48 H N -2.747 115.970 119.070 -0.589 0.000 2.546 48 H HA 0.047 4.603 4.556 -0.000 0.000 0.277 48 H C 0.400 175.673 175.328 -0.090 0.000 1.004 48 H CA -0.100 55.737 56.048 -0.352 0.000 1.231 48 H CB -0.345 29.285 29.762 -0.219 0.000 1.382 48 H HN -0.033 nan 8.280 nan 0.000 0.580 49 D N 2.239 122.719 120.400 0.134 0.000 2.517 49 D HA 0.002 4.641 4.640 -0.000 0.000 0.220 49 D C 1.198 177.508 176.300 0.017 0.000 1.158 49 D CA -0.231 53.770 54.000 0.002 0.000 0.992 49 D CB 0.788 41.614 40.800 0.044 0.000 1.058 49 D HN 0.400 nan 8.370 nan 0.000 0.516 50 V N 1.141 121.073 119.914 0.030 0.000 3.578 50 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 50 V C 1.093 177.204 176.094 0.028 0.000 1.376 50 V CA 0.029 62.360 62.300 0.051 0.000 1.083 50 V CB -0.122 31.765 31.823 0.106 0.000 0.911 50 V HN 0.327 nan 8.190 nan 0.000 0.433 51 G N 0.498 109.302 108.800 0.005 0.000 2.313 51 G HA2 0.436 4.396 3.960 -0.000 0.000 0.250 51 G HA3 0.436 4.396 3.960 -0.000 0.000 0.250 51 G C 1.169 176.071 174.900 0.004 0.000 1.281 51 G CA 0.587 45.688 45.100 0.001 0.000 0.917 51 G HN 1.602 nan 8.290 nan 0.000 0.501 52 G N 1.726 110.531 108.800 0.008 0.000 2.213 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 52 G C 0.314 175.220 174.900 0.011 0.000 0.991 52 G CA 0.259 45.364 45.100 0.008 0.000 0.629 52 G HN 0.766 nan 8.290 nan 0.000 0.517 53 E N 1.103 121.312 120.200 0.015 0.000 2.384 53 E HA 0.507 4.856 4.350 -0.000 0.000 0.266 53 E C 0.859 177.470 176.600 0.018 0.000 1.012 53 E CA 0.121 56.530 56.400 0.016 0.000 0.901 53 E CB 0.956 30.670 29.700 0.024 0.000 0.967 53 E HN 0.685 nan 8.360 nan 0.000 0.435 54 A N 3.532 126.360 122.820 0.014 0.000 2.477 54 A HA 0.147 4.467 4.320 -0.000 0.000 0.246 54 A C -0.094 177.500 177.584 0.016 0.000 1.078 54 A CA 0.122 52.167 52.037 0.013 0.000 0.770 54 A CB 0.450 19.456 19.000 0.009 0.000 1.011 54 A HN 0.618 nan 8.150 nan 0.000 0.494 55 D N -0.241 120.168 120.400 0.016 0.000 2.615 55 D HA 0.456 5.096 4.640 -0.000 0.000 0.267 55 D C -0.514 175.788 176.300 0.004 0.000 1.236 55 D CA 0.019 54.028 54.000 0.014 0.000 0.839 55 D CB 2.103 42.918 40.800 0.025 0.000 1.380 55 D HN 0.668 nan 8.370 nan 0.000 0.433 56 V N -0.842 119.068 119.914 -0.007 0.000 3.262 56 V HA 0.817 4.937 4.120 -0.000 0.000 0.313 56 V C -2.380 173.686 176.094 -0.047 0.000 1.070 56 V CA -1.289 60.998 62.300 -0.021 0.000 1.049 56 V CB 0.577 32.386 31.823 -0.024 0.000 1.157 56 V HN 0.439 nan 8.190 nan 0.000 0.454 57 P HA 0.570 nan 4.420 nan 0.000 0.285 57 P C -0.908 176.291 177.300 -0.167 0.000 1.259 57 P CA -0.273 62.759 63.100 -0.113 0.000 0.794 57 P CB 0.846 32.500 31.700 -0.077 0.000 0.940 58 I N -1.315 119.066 120.570 -0.315 0.000 2.730 58 I HA 0.481 4.650 4.170 -0.000 0.000 0.298 58 I C -0.461 175.390 176.117 -0.444 0.000 1.089 58 I CA -1.565 59.553 61.300 -0.303 0.000 1.041 58 I CB 2.005 39.860 38.000 -0.241 0.000 1.235 58 I HN 0.348 nan 8.210 nan 0.000 0.423 59 E N 4.511 124.566 120.200 -0.240 0.000 2.159 59 E HA 0.132 4.482 4.350 -0.000 0.000 0.272 59 E C -1.210 175.331 176.600 -0.097 0.000 1.138 59 E CA -0.315 55.985 56.400 -0.166 0.000 0.915 59 E CB 0.142 29.794 29.700 -0.079 0.000 1.028 59 E HN 0.442 nan 8.360 nan 0.000 0.423 60 Y N 4.551 124.858 120.300 0.011 0.000 2.712 60 Y HA -0.014 4.536 4.550 -0.000 0.000 0.333 60 Y C 0.882 176.788 175.900 0.010 0.000 1.225 60 Y CA 0.310 58.395 58.100 -0.024 0.000 1.499 60 Y CB 0.321 38.741 38.460 -0.068 0.000 1.288 60 Y HN 0.487 nan 8.280 nan 0.000 0.575 61 H N 0.645 119.795 119.070 0.132 0.000 2.894 61 H HA 0.549 5.105 4.556 -0.000 0.000 0.368 61 H C -1.003 174.334 175.328 0.014 0.000 1.181 61 H CA -1.134 54.942 56.048 0.047 0.000 1.146 61 H CB 1.546 31.318 29.762 0.016 0.000 1.839 61 H HN 0.496 nan 8.280 nan 0.000 0.557 62 E N 0.971 121.212 120.200 0.069 0.000 2.280 62 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 62 E C -0.590 176.085 176.600 0.124 0.000 1.064 62 E CA -0.797 55.601 56.400 -0.004 0.000 0.900 62 E CB 2.352 32.052 29.700 -0.000 0.000 1.123 62 E HN 0.532 nan 8.360 nan 0.000 0.418 63 K N 1.162 121.586 120.400 0.038 0.000 2.513 63 K HA 0.202 4.522 4.320 -0.000 0.000 0.251 63 K C -0.838 175.761 176.600 -0.001 0.000 0.939 63 K CA -0.395 55.934 56.287 0.071 0.000 0.793 63 K CB 1.490 34.042 32.500 0.086 0.000 1.241 63 K HN 0.342 nan 8.250 nan 0.000 0.431 64 E N 1.962 122.163 120.200 0.001 0.000 2.398 64 E HA -0.049 4.301 4.350 -0.000 0.000 0.263 64 E C -0.526 176.041 176.600 -0.054 0.000 1.046 64 E CA 0.113 56.497 56.400 -0.026 0.000 0.908 64 E CB 0.921 30.612 29.700 -0.014 0.000 0.963 64 E HN 0.423 nan 8.360 nan 0.000 0.431 65 E N 2.314 122.464 120.200 -0.084 0.000 2.289 65 E HA -0.004 4.346 4.350 -0.000 0.000 0.278 65 E C -0.492 176.012 176.600 -0.161 0.000 1.032 65 E CA -0.358 55.955 56.400 -0.144 0.000 0.854 65 E CB 0.693 30.298 29.700 -0.158 0.000 1.046 65 E HN 0.305 nan 8.360 nan 0.000 0.409 66 E N 3.969 124.004 120.200 -0.274 0.000 2.343 66 E HA 0.061 4.411 4.350 -0.000 0.000 0.269 66 E C 1.248 177.704 176.600 -0.240 0.000 1.047 66 E CA -0.128 56.115 56.400 -0.261 0.000 0.874 66 E CB 1.207 30.595 29.700 -0.521 0.000 1.033 66 E HN 0.637 nan 8.360 nan 0.000 0.409 67 I N 1.747 122.313 120.570 -0.006 0.000 2.208 67 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 67 I C 2.381 178.599 176.117 0.170 0.000 1.097 67 I CA 1.235 62.584 61.300 0.083 0.000 1.363 67 I CB -0.310 37.800 38.000 0.182 0.000 1.051 67 I HN 0.695 nan 8.210 nan 0.000 0.413 68 W N 1.926 123.365 121.300 0.232 0.000 2.425 68 W HA -0.106 4.554 4.660 -0.000 0.000 0.277 68 W C 1.631 178.138 176.519 -0.020 0.000 1.231 68 W CA 0.701 58.149 57.345 0.170 0.000 1.248 68 W CB -0.885 28.559 29.460 -0.025 0.000 1.117 68 W HN 0.220 nan 8.180 nan 0.000 0.568 69 E N 1.101 120.772 120.200 -0.882 0.000 2.072 69 E HA -0.205 4.144 4.350 -0.000 0.000 0.190 69 E C 2.263 178.365 176.600 -0.830 0.000 0.982 69 E CA 1.395 57.045 56.400 -1.250 0.000 0.803 69 E CB -0.469 28.383 29.700 -1.413 0.000 0.755 69 E HN 0.136 nan 8.360 nan 0.000 0.453 70 L N 1.814 122.759 121.223 -0.463 0.000 2.046 70 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 70 L C 1.490 178.329 176.870 -0.051 0.000 1.077 70 L CA 1.895 56.602 54.840 -0.220 0.000 0.747 70 L CB -0.544 41.441 42.059 -0.124 0.000 0.896 70 L HN 0.045 nan 8.230 nan 0.000 0.432 71 N N -1.655 117.048 118.700 0.005 0.000 2.166 71 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 71 N C 1.508 177.096 175.510 0.130 0.000 1.019 71 N CA 1.594 54.704 53.050 0.101 0.000 0.856 71 N CB -0.111 38.490 38.487 0.189 0.000 0.993 71 N HN 0.399 nan 8.380 nan 0.000 0.426 72 T N 0.591 115.219 114.554 0.124 0.000 2.708 72 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 72 T C 1.507 176.345 174.700 0.230 0.000 1.037 72 T CA 0.825 63.052 62.100 0.212 0.000 1.146 72 T CB -0.415 68.621 68.868 0.280 0.000 0.865 72 T HN 0.196 nan 8.240 nan 0.000 0.435 73 F N 2.334 122.227 119.950 -0.095 0.000 2.095 73 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 73 F C 2.447 178.328 175.800 0.135 0.000 1.104 73 F CA 1.055 59.047 58.000 -0.014 0.000 1.232 73 F CB -0.821 38.060 39.000 -0.199 0.000 0.987 73 F HN 0.144 nan 8.300 nan 0.000 0.475 74 A N -0.785 122.070 122.820 0.059 0.000 1.933 74 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 74 A C 2.216 179.831 177.584 0.052 0.000 1.175 74 A CA 2.253 54.296 52.037 0.010 0.000 0.628 74 A CB -1.432 17.620 19.000 0.087 0.000 0.814 74 A HN 0.446 nan 8.150 nan 0.000 0.444 75 T N -0.779 113.841 114.554 0.110 0.000 2.708 75 T HA -0.184 4.165 4.350 -0.000 0.000 0.266 75 T C 1.926 176.734 174.700 0.181 0.000 1.037 75 T CA 1.645 63.823 62.100 0.130 0.000 1.146 75 T CB -0.633 68.323 68.868 0.146 0.000 0.865 75 T HN 0.591 nan 8.240 nan 0.000 0.435 76 C N 1.489 120.957 119.300 0.280 0.000 2.429 76 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 76 C C 2.825 178.039 174.990 0.374 0.000 1.262 76 C CA 0.353 59.654 59.018 0.472 0.000 1.733 76 C CB -0.860 27.269 27.740 0.648 0.000 2.010 76 C HN 0.523 nan 8.230 nan 0.000 0.483 77 E N -0.248 120.014 120.200 0.103 0.000 2.150 77 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 77 E C 2.161 178.890 176.600 0.215 0.000 0.985 77 E CA 1.003 57.434 56.400 0.052 0.000 0.814 77 E CB -0.443 29.126 29.700 -0.217 0.000 0.752 77 E HN 0.672 nan 8.360 nan 0.000 0.466 78 C N 0.558 119.991 119.300 0.222 0.000 2.440 78 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 78 C C 2.787 177.889 174.990 0.187 0.000 1.295 78 C CA 0.182 59.372 59.018 0.286 0.000 1.738 78 C CB -1.015 26.829 27.740 0.174 0.000 1.987 78 C HN 0.362 nan 8.230 nan 0.000 0.492 79 L N 0.811 122.128 121.223 0.158 0.000 2.131 79 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 79 L C 2.816 179.820 176.870 0.223 0.000 1.092 79 L CA 1.535 56.393 54.840 0.030 0.000 0.759 79 L CB -0.640 41.302 42.059 -0.194 0.000 0.903 79 L HN 0.346 nan 8.230 nan 0.000 0.435 80 A N -0.608 122.499 122.820 0.479 0.000 1.872 80 A HA -0.237 4.082 4.320 -0.000 0.000 0.214 80 A C 2.000 179.789 177.584 0.340 0.000 1.187 80 A CA 1.026 53.345 52.037 0.470 0.000 0.614 80 A CB -0.958 18.221 19.000 0.298 0.000 0.826 80 A HN 0.596 nan 8.150 nan 0.000 0.442 81 W N 1.382 122.738 121.300 0.093 0.000 2.318 81 W HA -0.159 4.501 4.660 -0.000 0.000 0.313 81 W C 1.401 177.940 176.519 0.032 0.000 1.221 81 W CA 1.900 59.273 57.345 0.047 0.000 1.266 81 W CB -0.301 29.174 29.460 0.025 0.000 1.150 81 W HN 0.155 nan 8.180 nan 0.000 0.496 82 R N 0.324 120.862 120.500 0.064 0.000 2.325 82 R HA 0.182 4.522 4.340 -0.000 0.000 0.214 82 R C 1.565 177.839 176.300 -0.044 0.000 0.961 82 R CA 0.666 56.683 56.100 -0.137 0.000 1.086 82 R CB -1.137 28.994 30.300 -0.282 0.000 1.037 82 R HN 0.354 nan 8.270 nan 0.000 0.493 83 G N -0.011 108.831 108.800 0.071 0.000 2.143 83 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 83 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 83 G C 0.840 175.788 174.900 0.079 0.000 0.991 83 G CA 0.381 45.534 45.100 0.087 0.000 0.689 83 G HN 0.245 nan 8.290 nan 0.000 0.522 84 V N -1.037 118.888 119.914 0.017 0.000 2.548 84 V HA 0.256 4.375 4.120 -0.000 0.000 0.249 84 V C 1.180 177.375 176.094 0.169 0.000 1.055 84 V CA 2.388 64.663 62.300 -0.042 0.000 1.065 84 V CB -0.660 30.949 31.823 -0.357 0.000 0.681 84 V HN 1.074 nan 8.190 nan 0.000 0.462 85 W N -1.325 120.011 121.300 0.059 0.000 2.937 85 W HA 0.587 5.247 4.660 -0.000 0.000 0.360 85 W C -0.623 175.921 176.519 0.042 0.000 1.215 85 W CA -1.035 56.342 57.345 0.053 0.000 1.183 85 W CB 0.001 29.489 29.460 0.045 0.000 1.458 85 W HN -0.079 nan 8.180 nan 0.000 0.574 86 T N -1.867 112.786 114.554 0.164 0.000 2.952 86 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 86 T C 1.006 175.537 174.700 -0.282 0.000 1.024 86 T CA 0.064 62.157 62.100 -0.011 0.000 1.029 86 T CB 1.678 70.549 68.868 0.005 0.000 1.094 86 T HN 1.193 nan 8.240 nan 0.000 0.515 87 A N 0.378 123.051 122.820 -0.244 0.000 1.978 87 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 87 A C 2.249 179.633 177.584 -0.334 0.000 1.170 87 A CA 1.180 53.010 52.037 -0.345 0.000 0.636 87 A CB -0.858 18.038 19.000 -0.173 0.000 0.810 87 A HN 0.851 nan 8.150 nan 0.000 0.448 88 E N 0.107 120.186 120.200 -0.201 0.000 2.106 88 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 88 E C 1.910 178.404 176.600 -0.176 0.000 0.984 88 E CA 1.244 57.553 56.400 -0.152 0.000 0.806 88 E CB -0.281 29.372 29.700 -0.078 0.000 0.750 88 E HN 0.788 nan 8.360 nan 0.000 0.458 89 E N 0.269 120.362 120.200 -0.179 0.000 2.106 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 89 E C 2.213 178.663 176.600 -0.251 0.000 0.984 89 E CA 0.597 56.927 56.400 -0.116 0.000 0.806 89 E CB -0.072 29.649 29.700 0.035 0.000 0.750 89 E HN 0.078 nan 8.360 nan 0.000 0.458 90 R N 1.331 121.448 120.500 -0.638 0.000 2.070 90 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 90 R C 2.290 178.272 176.300 -0.531 0.000 1.137 90 R CA 1.423 56.942 56.100 -0.967 0.000 0.945 90 R CB 0.001 29.358 30.300 -1.573 0.000 0.845 90 R HN 0.033 nan 8.270 nan 0.000 0.430 91 R N 0.002 120.243 120.500 -0.432 0.000 2.091 91 R HA -0.151 4.188 4.340 -0.000 0.000 0.238 91 R C 2.546 178.720 176.300 -0.210 0.000 1.136 91 R CA 1.449 57.376 56.100 -0.288 0.000 0.959 91 R CB -0.516 29.679 30.300 -0.174 0.000 0.856 91 R HN 0.223 nan 8.270 nan 0.000 0.437 92 R N 1.935 122.325 120.500 -0.184 0.000 2.081 92 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 92 R C 1.663 177.874 176.300 -0.148 0.000 1.131 92 R CA 1.759 57.759 56.100 -0.168 0.000 0.960 92 R CB -0.047 30.184 30.300 -0.115 0.000 0.856 92 R HN 0.215 nan 8.270 nan 0.000 0.436 93 K N 0.038 120.375 120.400 -0.105 0.000 2.103 93 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 93 K C 2.233 178.804 176.600 -0.047 0.000 1.052 93 K CA 1.282 57.546 56.287 -0.038 0.000 0.945 93 K CB -0.118 32.421 32.500 0.064 0.000 0.722 93 K HN 0.286 nan 8.250 nan 0.000 0.443 94 Q N 0.718 120.453 119.800 -0.109 0.000 2.096 94 Q HA -0.059 4.281 4.340 -0.000 0.000 0.197 94 Q C 1.086 177.053 176.000 -0.054 0.000 0.964 94 Q CA 1.120 56.855 55.803 -0.114 0.000 0.838 94 Q CB 0.309 28.862 28.738 -0.310 0.000 0.906 94 Q HN 0.239 nan 8.270 nan 0.000 0.444 95 N N -1.184 117.460 118.700 -0.093 0.000 2.254 95 N HA 0.081 4.821 4.740 -0.000 0.000 0.190 95 N C 0.663 175.992 175.510 -0.302 0.000 1.107 95 N CA 0.326 53.363 53.050 -0.022 0.000 0.869 95 N CB 0.731 39.257 38.487 0.065 0.000 0.983 95 N HN 0.246 nan 8.380 nan 0.000 0.487 96 C N -0.569 118.556 119.300 -0.291 0.000 2.638 96 C HA 0.192 4.651 4.460 -0.000 0.000 0.470 96 C C 1.813 176.685 174.990 -0.196 0.000 1.382 96 C CA -0.202 58.602 59.018 -0.357 0.000 2.604 96 C CB -0.077 27.394 27.740 -0.449 0.000 2.937 96 C HN 0.190 nan 8.230 nan 0.000 0.556 97 D N 2.345 122.667 120.400 -0.131 0.000 2.263 97 D HA -0.109 4.530 4.640 -0.000 0.000 0.208 97 D C 2.087 178.370 176.300 -0.029 0.000 0.971 97 D CA 1.408 55.366 54.000 -0.069 0.000 0.867 97 D CB -0.325 40.451 40.800 -0.040 0.000 0.929 97 D HN 0.504 nan 8.370 nan 0.000 0.492 98 V N -2.439 117.471 119.914 -0.006 0.000 3.078 98 V HA 0.192 4.312 4.120 -0.000 0.000 0.265 98 V C 1.156 177.278 176.094 0.047 0.000 1.122 98 V CA 0.687 63.014 62.300 0.044 0.000 1.141 98 V CB -1.269 30.613 31.823 0.097 0.000 0.735 98 V HN 0.231 nan 8.190 nan 0.000 0.498 99 G N -0.076 108.731 108.800 0.012 0.000 2.733 99 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.686 99 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.686 99 G C -0.075 174.870 174.900 0.075 0.000 1.373 99 G CA 0.366 45.477 45.100 0.018 0.000 0.838 99 G HN 0.640 nan 8.290 nan 0.000 0.588 100 Q N -0.154 119.683 119.800 0.062 0.000 2.077 100 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 100 Q C 2.778 178.867 176.000 0.148 0.000 0.989 100 Q CA 3.576 59.446 55.803 0.111 0.000 0.853 100 Q CB -0.687 28.094 28.738 0.072 0.000 0.907 100 Q HN 0.870 nan 8.270 nan 0.000 0.418 101 T N -0.407 114.210 114.554 0.105 0.000 2.643 101 T HA -0.123 4.226 4.350 -0.000 0.000 0.264 101 T C 1.788 176.549 174.700 0.102 0.000 1.045 101 T CA 1.699 63.854 62.100 0.092 0.000 1.155 101 T CB -0.541 68.367 68.868 0.068 0.000 0.863 101 T HN 0.137 nan 8.240 nan 0.000 0.420 102 V N 0.472 120.450 119.914 0.107 0.000 2.490 102 V HA -0.152 3.967 4.120 -0.000 0.000 0.250 102 V C 2.056 178.231 176.094 0.136 0.000 1.061 102 V CA 1.446 63.810 62.300 0.108 0.000 1.064 102 V CB -0.779 31.105 31.823 0.102 0.000 0.670 102 V HN 0.497 nan 8.190 nan 0.000 0.461 103 Y N 0.178 120.507 120.300 0.049 0.000 2.256 103 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 103 Y C 1.946 177.891 175.900 0.075 0.000 1.155 103 Y CA 1.693 59.827 58.100 0.056 0.000 1.203 103 Y CB 0.065 38.549 38.460 0.041 0.000 0.980 103 Y HN 0.195 nan 8.280 nan 0.000 0.530 104 L N -2.056 119.168 121.223 0.001 0.000 2.701 104 L HA 0.269 4.609 4.340 -0.000 0.000 0.238 104 L C 2.281 179.149 176.870 -0.003 0.000 1.106 104 L CA 0.550 55.354 54.840 -0.060 0.000 0.898 104 L CB 0.024 42.103 42.059 0.033 0.000 1.188 104 L HN 0.185 nan 8.230 nan 0.000 0.508 105 G N -0.345 108.475 108.800 0.033 0.000 2.539 105 G HA2 0.064 4.023 3.960 -0.000 0.000 0.215 105 G HA3 0.064 4.023 3.960 -0.000 0.000 0.215 105 G C 0.874 175.803 174.900 0.049 0.000 1.141 105 G CA 0.065 45.191 45.100 0.043 0.000 0.806 105 G HN -0.068 nan 8.290 nan 0.000 0.533 106 M N 0.434 120.067 119.600 0.055 0.000 2.471 106 M HA 0.411 4.891 4.480 -0.000 0.000 0.309 106 M C -2.494 173.867 176.300 0.101 0.000 1.186 106 M CA -2.446 52.903 55.300 0.082 0.000 1.008 106 M CB 1.060 33.718 32.600 0.096 0.000 1.551 106 M HN -0.209 nan 8.290 nan 0.000 0.477 107 P HA 0.127 nan 4.420 nan 0.000 0.277 107 P C 0.320 177.782 177.300 0.270 0.000 1.240 107 P CA -0.223 63.009 63.100 0.220 0.000 0.798 107 P CB 0.494 32.374 31.700 0.300 0.000 0.979 108 Y N 2.251 122.606 120.300 0.091 0.000 1.977 108 Y HA -0.355 4.195 4.550 -0.000 0.000 0.264 108 Y C 1.812 177.848 175.900 0.226 0.000 1.167 108 Y CA 1.864 60.004 58.100 0.068 0.000 1.102 108 Y CB -1.191 37.209 38.460 -0.099 0.000 0.948 108 Y HN 0.380 nan 8.280 nan 0.000 0.489 109 Y N -0.070 120.410 120.300 0.301 0.000 2.497 109 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 109 Y C 2.564 178.767 175.900 0.506 0.000 1.137 109 Y CA 0.396 58.601 58.100 0.176 0.000 1.285 109 Y CB -0.545 37.830 38.460 -0.142 0.000 0.991 109 Y HN 0.341 nan 8.280 nan 0.000 0.556 110 G N 0.021 109.213 108.800 0.653 0.000 2.422 110 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.218 110 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.218 110 G C 1.692 176.805 174.900 0.354 0.000 1.146 110 G CA 0.512 45.904 45.100 0.487 0.000 0.769 110 G HN 0.307 nan 8.290 nan 0.000 0.547 111 R N -1.033 119.658 120.500 0.318 0.000 2.090 111 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 111 R C 2.342 178.802 176.300 0.267 0.000 1.110 111 R CA 0.976 57.213 56.100 0.228 0.000 0.973 111 R CB -0.291 30.098 30.300 0.148 0.000 0.869 111 R HN 0.449 nan 8.270 nan 0.000 0.440 112 W N 0.947 122.323 121.300 0.126 0.000 2.335 112 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 112 W C 2.054 178.740 176.519 0.279 0.000 1.213 112 W CA 0.755 58.216 57.345 0.193 0.000 1.274 112 W CB -0.749 28.883 29.460 0.286 0.000 1.148 112 W HN 0.065 nan 8.180 nan 0.000 0.498 113 L N 0.004 121.567 121.223 0.567 0.000 2.017 113 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 113 L C 2.165 179.191 176.870 0.260 0.000 1.073 113 L CA 1.859 56.941 54.840 0.404 0.000 0.745 113 L CB -1.221 41.067 42.059 0.382 0.000 0.894 113 L HN -0.015 nan 8.230 nan 0.000 0.432 114 L N -1.056 120.300 121.223 0.221 0.000 2.079 114 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 114 L C 2.289 179.253 176.870 0.156 0.000 1.081 114 L CA 1.851 56.782 54.840 0.151 0.000 0.752 114 L CB -0.950 41.187 42.059 0.130 0.000 0.896 114 L HN 0.312 nan 8.230 nan 0.000 0.433 115 T N -0.486 114.188 114.554 0.200 0.000 2.904 115 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 115 T C 1.993 176.852 174.700 0.265 0.000 1.059 115 T CA 1.041 63.278 62.100 0.228 0.000 1.137 115 T CB -0.135 68.867 68.868 0.222 0.000 0.879 115 T HN 0.435 nan 8.240 nan 0.000 0.467 116 A N 1.558 124.544 122.820 0.276 0.000 1.902 116 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 116 A C 2.634 180.212 177.584 -0.010 0.000 1.181 116 A CA 1.718 53.822 52.037 0.111 0.000 0.623 116 A CB -1.044 18.078 19.000 0.203 0.000 0.818 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 A N -0.836 122.021 122.820 0.061 0.000 1.933 117 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 117 A C 2.261 179.854 177.584 0.017 0.000 1.175 117 A CA 1.441 53.498 52.037 0.033 0.000 0.628 117 A CB -0.446 18.589 19.000 0.057 0.000 0.814 117 A HN 0.357 nan 8.150 nan 0.000 0.444 118 R N -0.447 120.079 120.500 0.043 0.000 2.070 118 R HA -0.077 4.263 4.340 -0.000 0.000 0.233 118 R C 2.002 178.310 176.300 0.012 0.000 1.137 118 R CA 1.244 57.369 56.100 0.042 0.000 0.945 118 R CB -0.838 29.513 30.300 0.085 0.000 0.845 118 R HN 0.505 nan 8.270 nan 0.000 0.430 119 I N 1.659 122.215 120.570 -0.024 0.000 2.264 119 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 119 I C 2.087 178.173 176.117 -0.052 0.000 1.111 119 I CA 1.223 62.473 61.300 -0.083 0.000 1.382 119 I CB -0.679 37.064 38.000 -0.429 0.000 1.060 119 I HN 0.155 nan 8.210 nan 0.000 0.418 120 L N -0.653 120.534 121.223 -0.060 0.000 2.083 120 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 120 L C 2.494 179.387 176.870 0.037 0.000 1.083 120 L CA 0.975 55.841 54.840 0.043 0.000 0.752 120 L CB -0.727 41.329 42.059 -0.004 0.000 0.899 120 L HN 0.053 nan 8.230 nan 0.000 0.433 121 V N -0.898 119.009 119.914 -0.012 0.000 2.379 121 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 121 V C 2.061 178.119 176.094 -0.060 0.000 1.035 121 V CA 1.423 63.699 62.300 -0.040 0.000 1.035 121 V CB -0.404 31.393 31.823 -0.043 0.000 0.673 121 V HN 0.352 nan 8.190 nan 0.000 0.457 122 D N 0.556 120.932 120.400 -0.040 0.000 2.149 122 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 122 D C 1.909 178.152 176.300 -0.096 0.000 0.990 122 D CA 1.275 55.248 54.000 -0.045 0.000 0.839 122 D CB -0.115 40.682 40.800 -0.004 0.000 0.948 122 D HN 0.386 nan 8.370 nan 0.000 0.460 123 K N 0.396 120.713 120.400 -0.139 0.000 2.437 123 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 123 K C -0.066 176.193 176.600 -0.567 0.000 1.024 123 K CA -0.041 56.055 56.287 -0.318 0.000 1.148 123 K CB 0.335 32.658 32.500 -0.295 0.000 0.860 123 K HN 0.095 nan 8.250 nan 0.000 0.515 124 Q N -0.980 118.621 119.800 -0.332 0.000 2.475 124 Q HA -0.216 4.124 4.340 -0.000 0.000 0.280 124 Q C 0.002 175.814 176.000 -0.313 0.000 1.234 124 Q CA 0.335 55.970 55.803 -0.280 0.000 0.873 124 Q CB -1.655 26.940 28.738 -0.239 0.000 1.256 124 Q HN 0.308 nan 8.270 nan 0.000 0.475 125 F N -0.569 119.342 119.950 -0.066 0.000 2.569 125 F HA 0.104 4.630 4.527 -0.000 0.000 0.295 125 F C 1.321 177.083 175.800 -0.063 0.000 1.115 125 F CA 0.752 58.711 58.000 -0.068 0.000 1.450 125 F CB 0.800 39.748 39.000 -0.088 0.000 1.107 125 F HN 0.161 nan 8.300 nan 0.000 0.563 126 V N -3.236 116.725 119.914 0.077 0.000 3.012 126 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 126 V C -0.208 175.870 176.094 -0.027 0.000 1.166 126 V CA -0.945 61.369 62.300 0.022 0.000 0.974 126 V CB 1.085 32.919 31.823 0.019 0.000 1.040 126 V HN 0.038 nan 8.190 nan 0.000 0.428 127 T N 0.851 115.380 114.554 -0.042 0.000 2.899 127 T HA 0.460 4.809 4.350 -0.000 0.000 0.284 127 T C 0.891 175.526 174.700 -0.109 0.000 1.004 127 T CA 0.083 62.141 62.100 -0.070 0.000 1.043 127 T CB 1.465 70.296 68.868 -0.062 0.000 1.013 127 T HN 1.062 nan 8.240 nan 0.000 0.518 128 L N 1.620 122.748 121.223 -0.159 0.000 2.131 128 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 128 L C 2.528 179.160 176.870 -0.396 0.000 1.092 128 L CA 1.990 56.649 54.840 -0.302 0.000 0.759 128 L CB -1.485 40.372 42.059 -0.336 0.000 0.903 128 L HN 0.966 nan 8.230 nan 0.000 0.435 129 T N -0.544 113.880 114.554 -0.217 0.000 2.746 129 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 129 T C 1.680 176.349 174.700 -0.052 0.000 1.039 129 T CA 1.818 63.851 62.100 -0.112 0.000 1.142 129 T CB -0.205 68.634 68.868 -0.049 0.000 0.866 129 T HN 0.492 nan 8.240 nan 0.000 0.444 130 E N 0.442 120.610 120.200 -0.052 0.000 2.106 130 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 130 E C 2.137 178.735 176.600 -0.004 0.000 0.984 130 E CA 0.666 57.055 56.400 -0.018 0.000 0.806 130 E CB -0.212 29.478 29.700 -0.017 0.000 0.750 130 E HN 0.225 nan 8.360 nan 0.000 0.458 131 L N 0.638 121.842 121.223 -0.032 0.000 2.027 131 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 131 L C 1.933 178.865 176.870 0.104 0.000 1.074 131 L CA 1.960 56.807 54.840 0.011 0.000 0.745 131 L CB -0.527 41.521 42.059 -0.018 0.000 0.898 131 L HN 0.162 nan 8.230 nan 0.000 0.433 132 H N -0.916 118.153 119.070 -0.002 0.000 2.353 132 H HA -0.105 4.450 4.556 -0.001 0.000 0.300 132 H C 1.721 177.046 175.328 -0.004 0.000 1.090 132 H CA 1.044 57.090 56.048 -0.004 0.000 1.327 132 H CB 0.138 29.898 29.762 -0.004 0.000 1.383 132 H HN 0.419 nan 8.280 nan 0.000 0.508 133 N N 0.800 119.575 118.700 0.126 0.000 2.244 133 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 133 N C 1.884 177.421 175.510 0.045 0.000 1.016 133 N CA 0.835 53.923 53.050 0.065 0.000 0.866 133 N CB -0.103 38.409 38.487 0.042 0.000 0.980 133 N HN 0.216 nan 8.380 nan 0.000 0.430 134 K N 1.267 121.694 120.400 0.045 0.000 2.097 134 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 134 K C 1.704 178.322 176.600 0.030 0.000 1.050 134 K CA 0.642 56.949 56.287 0.032 0.000 0.938 134 K CB -0.261 32.256 32.500 0.028 0.000 0.718 134 K HN -0.010 nan 8.250 nan 0.000 0.442 135 I N 0.554 121.147 120.570 0.039 0.000 2.179 135 I HA -0.220 3.949 4.170 -0.000 0.000 0.242 135 I C 2.152 178.272 176.117 0.006 0.000 1.088 135 I CA 0.964 62.275 61.300 0.019 0.000 1.357 135 I CB -0.997 37.015 38.000 0.019 0.000 1.051 135 I HN -0.028 nan 8.210 nan 0.000 0.409 136 V N 0.953 120.874 119.914 0.012 0.000 2.295 136 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 136 V C 2.600 178.697 176.094 0.006 0.000 1.049 136 V CA 2.091 64.393 62.300 0.003 0.000 1.024 136 V CB -0.768 31.060 31.823 0.009 0.000 0.648 136 V HN 0.478 nan 8.190 nan 0.000 0.447 137 E N -0.535 119.672 120.200 0.012 0.000 2.085 137 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 137 E C 2.161 178.768 176.600 0.012 0.000 0.994 137 E CA 1.792 58.199 56.400 0.012 0.000 0.801 137 E CB -0.138 29.572 29.700 0.015 0.000 0.743 137 E HN 0.416 nan 8.360 nan 0.000 0.453 138 M N 0.604 120.211 119.600 0.012 0.000 2.132 138 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 138 M C 2.083 178.387 176.300 0.005 0.000 1.065 138 M CA 1.553 56.861 55.300 0.013 0.000 1.122 138 M CB -0.102 32.504 32.600 0.010 0.000 1.365 138 M HN 0.013 nan 8.290 nan 0.000 0.411 139 R N -0.591 119.907 120.500 -0.004 0.000 2.075 139 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 139 R C 2.064 178.363 176.300 -0.003 0.000 1.126 139 R CA 1.635 57.730 56.100 -0.009 0.000 0.963 139 R CB -0.427 29.863 30.300 -0.016 0.000 0.858 139 R HN 0.511 nan 8.270 nan 0.000 0.435 140 E N 0.227 120.428 120.200 0.000 0.000 2.110 140 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 140 E C 2.069 178.673 176.600 0.006 0.000 0.988 140 E CA 0.745 57.147 56.400 0.003 0.000 0.804 140 E CB -0.096 29.606 29.700 0.004 0.000 0.745 140 E HN 0.231 nan 8.360 nan 0.000 0.458 141 R N 0.836 121.342 120.500 0.010 0.000 2.091 141 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 141 R C 2.248 178.557 176.300 0.016 0.000 1.136 141 R CA 1.263 57.372 56.100 0.015 0.000 0.959 141 R CB -0.092 30.220 30.300 0.021 0.000 0.856 141 R HN 0.039 nan 8.270 nan 0.000 0.437 142 V N 0.638 120.561 119.914 0.015 0.000 2.379 142 V HA -0.150 3.969 4.120 -0.000 0.000 0.245 142 V C 2.385 178.486 176.094 0.010 0.000 1.044 142 V CA 1.759 64.068 62.300 0.016 0.000 1.036 142 V CB -0.531 31.299 31.823 0.011 0.000 0.664 142 V HN 0.512 nan 8.190 nan 0.000 0.453 143 A N 0.632 123.455 122.820 0.005 0.000 2.019 143 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 143 A C 2.244 179.831 177.584 0.005 0.000 1.164 143 A CA 1.882 53.920 52.037 0.003 0.000 0.644 143 A CB -0.493 18.508 19.000 -0.000 0.000 0.805 143 A HN 0.684 nan 8.150 nan 0.000 0.449 144 S N -1.734 113.970 115.700 0.007 0.000 2.614 144 S HA 0.407 4.876 4.470 -0.000 0.000 0.230 144 S C 1.235 175.840 174.600 0.009 0.000 0.952 144 S CA 0.805 59.009 58.200 0.007 0.000 0.949 144 S CB -0.504 62.700 63.200 0.007 0.000 0.786 144 S HN 1.831 nan 8.310 nan 0.000 0.478 145 G N 1.419 110.225 108.800 0.011 0.000 2.187 145 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 145 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 145 G C 0.457 175.365 174.900 0.014 0.000 1.000 145 G CA 0.612 45.719 45.100 0.012 0.000 0.718 145 G HN 0.618 nan 8.290 nan 0.000 0.519 146 Q N -0.252 119.556 119.800 0.015 0.000 2.444 146 Q HA 0.423 4.763 4.340 -0.000 0.000 0.206 146 Q C 1.591 177.604 176.000 0.021 0.000 0.948 146 Q CA 1.138 56.951 55.803 0.015 0.000 0.946 146 Q CB -0.196 28.551 28.738 0.014 0.000 1.027 146 Q HN 1.884 nan 8.270 nan 0.000 0.513 147 G N 0.566 109.381 108.800 0.026 0.000 2.860 147 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.553 147 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.553 147 G C -1.158 173.771 174.900 0.050 0.000 1.439 147 G CA -0.229 44.893 45.100 0.036 0.000 0.879 147 G HN 0.317 nan 8.290 nan 0.000 0.545 148 L N 1.493 122.760 121.223 0.075 0.000 2.563 148 L HA 0.647 4.986 4.340 -0.000 0.000 0.259 148 L C 1.113 178.063 176.870 0.133 0.000 1.034 148 L CA 1.700 56.609 54.840 0.115 0.000 0.899 148 L CB 0.819 42.968 42.059 0.148 0.000 1.159 148 L HN 2.847 nan 8.230 nan 0.000 0.456 149 G N 3.064 111.896 108.800 0.054 0.000 2.594 149 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.297 149 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.297 149 G C 0.514 175.348 174.900 -0.109 0.000 1.273 149 G CA 0.673 45.749 45.100 -0.041 0.000 0.974 149 G HN 0.952 nan 8.290 nan 0.000 0.552 150 E N 0.157 120.180 120.200 -0.296 0.000 2.394 150 E HA 0.298 4.648 4.350 -0.000 0.000 0.191 150 E C 1.269 177.728 176.600 -0.236 0.000 1.044 150 E CA -0.009 56.250 56.400 -0.235 0.000 0.939 150 E CB -0.117 29.447 29.700 -0.228 0.000 1.089 150 E HN 0.726 nan 8.360 nan 0.000 0.456 151 Y N -0.135 120.189 120.300 0.040 0.000 2.389 151 Y HA 0.180 4.730 4.550 -0.000 0.000 0.292 151 Y C 0.644 176.563 175.900 0.032 0.000 1.117 151 Y CA -0.238 57.889 58.100 0.045 0.000 1.195 151 Y CB 0.757 39.246 38.460 0.049 0.000 1.076 151 Y HN 0.126 nan 8.280 nan 0.000 0.548 152 L N 1.912 123.234 121.223 0.165 0.000 2.516 152 L HA 0.513 4.853 4.340 -0.000 0.000 0.267 152 L C -3.016 173.889 176.870 0.057 0.000 0.957 152 L CA -2.332 52.567 54.840 0.099 0.000 0.860 152 L CB 1.773 43.889 42.059 0.096 0.000 1.265 152 L HN -0.286 nan 8.230 nan 0.000 0.403 153 P HA 0.368 nan 4.420 nan 0.000 0.278 153 P C -2.666 174.648 177.300 0.023 0.000 1.238 153 P CA -1.036 62.078 63.100 0.023 0.000 0.794 153 P CB 0.289 32.000 31.700 0.017 0.000 0.955 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.110 63.100 0.016 0.000 0.800 154 P CB 0.000 31.707 31.700 0.012 0.000 0.726