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 2pr5_1_A DATA FIRST_RESID 21 DATA SEQUENCE DHVRVGVVIT DPALEDNPIV YVNQGFVQMT GYETEEILGK NCRFLQGKHT DATA SEQUENCE DPAEVDNIRT ALQNKEPVTV QIQNYKKDGT MFWNELNIDP MEIEDKTYFV DATA SEQUENCE GIQNDITKQK EYEKLLEDSL TEITALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.369 176.300 0.114 0.000 2.045 21 D CA 0.000 54.054 54.000 0.090 0.000 0.868 21 D CB 0.000 40.838 40.800 0.064 0.000 0.688 22 H N 0.793 119.870 119.070 0.012 0.000 2.643 22 H HA 0.627 5.183 4.556 0.000 0.000 0.259 22 H C -0.893 174.436 175.328 0.002 0.000 1.298 22 H CA -0.555 55.497 56.048 0.007 0.000 1.301 22 H CB 0.391 30.156 29.762 0.005 0.000 1.422 22 H HN 0.541 nan 8.280 nan 0.000 0.521 23 V N 1.602 121.354 119.914 -0.270 0.000 3.078 23 V HA 0.635 4.755 4.120 0.001 0.000 0.311 23 V C -0.000 175.958 176.094 -0.226 0.000 1.138 23 V CA -1.419 60.732 62.300 -0.249 0.000 1.007 23 V CB 2.004 33.747 31.823 -0.132 0.000 1.045 23 V HN 0.536 nan 8.190 nan 0.000 0.432 24 R N 0.951 121.348 120.500 -0.172 0.000 2.679 24 R HA 0.577 4.917 4.340 0.001 0.000 0.269 24 R C -0.062 176.210 176.300 -0.048 0.000 1.076 24 R CA -0.064 55.977 56.100 -0.098 0.000 1.160 24 R CB 1.370 31.633 30.300 -0.061 0.000 1.054 24 R HN 0.963 nan 8.270 nan 0.000 0.507 25 V N -0.631 119.281 119.914 -0.004 0.000 2.834 25 V HA 0.544 4.664 4.120 0.001 0.000 0.301 25 V C 0.589 176.727 176.094 0.074 0.000 1.066 25 V CA -0.663 61.658 62.300 0.036 0.000 1.052 25 V CB 1.275 33.132 31.823 0.057 0.000 1.021 25 V HN 0.794 nan 8.190 nan 0.000 0.480 26 G N 2.194 111.065 108.800 0.118 0.000 2.420 26 G HA2 0.562 4.523 3.960 0.001 0.000 0.284 26 G HA3 0.562 4.523 3.960 0.001 0.000 0.284 26 G C -0.867 174.168 174.900 0.225 0.000 1.177 26 G CA -0.512 44.732 45.100 0.239 0.000 0.841 26 G HN 1.073 nan 8.290 nan 0.000 0.527 27 V N 1.863 121.893 119.914 0.193 0.000 2.638 27 V HA 0.611 4.732 4.120 0.001 0.000 0.306 27 V C -0.054 176.066 176.094 0.045 0.000 1.052 27 V CA -0.664 61.731 62.300 0.159 0.000 0.885 27 V CB 1.638 33.590 31.823 0.215 0.000 0.999 27 V HN 0.941 nan 8.190 nan 0.000 0.424 28 V N 2.955 122.897 119.914 0.047 0.000 2.876 28 V HA 0.758 4.878 4.120 0.001 0.000 0.312 28 V C -0.832 175.333 176.094 0.118 0.000 1.085 28 V CA -0.749 61.525 62.300 -0.044 0.000 0.945 28 V CB 2.169 33.870 31.823 -0.202 0.000 1.017 28 V HN 0.677 nan 8.190 nan 0.000 0.428 29 I N 3.237 123.904 120.570 0.162 0.000 2.509 29 I HA 0.693 4.864 4.170 0.001 0.000 0.293 29 I C 0.216 176.430 176.117 0.160 0.000 1.020 29 I CA -0.343 61.057 61.300 0.167 0.000 1.088 29 I CB 2.456 40.527 38.000 0.119 0.000 1.267 29 I HN 1.005 nan 8.210 nan 0.000 0.430 30 T N 0.051 114.739 114.554 0.224 0.000 2.932 30 T HA 0.423 4.774 4.350 0.001 0.000 0.289 30 T C -0.893 174.002 174.700 0.325 0.000 1.039 30 T CA -0.785 61.454 62.100 0.232 0.000 1.024 30 T CB 2.287 71.276 68.868 0.202 0.000 1.090 30 T HN 0.424 nan 8.240 nan 0.000 0.496 31 D N 2.254 122.803 120.400 0.249 0.000 2.460 31 D HA 0.351 4.991 4.640 0.001 0.000 0.232 31 D C -1.569 174.785 176.300 0.090 0.000 1.079 31 D CA -2.563 51.541 54.000 0.174 0.000 0.864 31 D CB 1.779 42.682 40.800 0.172 0.000 1.048 31 D HN 0.261 nan 8.370 nan 0.000 0.523 32 P HA 0.022 nan 4.420 nan 0.000 0.237 32 P C 0.822 178.137 177.300 0.024 0.000 1.178 32 P CA 0.222 63.389 63.100 0.113 0.000 0.766 32 P CB 0.385 32.218 31.700 0.223 0.000 0.876 33 A N -0.416 122.377 122.820 -0.046 0.000 2.123 33 A HA 0.107 4.427 4.320 0.001 0.000 0.214 33 A C 1.304 178.880 177.584 -0.013 0.000 1.152 33 A CA 0.370 52.378 52.037 -0.049 0.000 0.728 33 A CB -0.702 18.240 19.000 -0.097 0.000 0.814 33 A HN 0.162 nan 8.150 nan 0.000 0.464 34 L N -0.184 121.044 121.223 0.007 0.000 2.379 34 L HA 0.281 4.622 4.340 0.001 0.000 0.269 34 L C 0.566 177.453 176.870 0.028 0.000 1.084 34 L CA -0.693 54.159 54.840 0.021 0.000 0.802 34 L CB 0.947 43.027 42.059 0.034 0.000 1.175 34 L HN 0.300 nan 8.230 nan 0.000 0.448 35 E N 1.390 121.604 120.200 0.023 0.000 2.480 35 E HA -0.140 4.211 4.350 0.001 0.000 0.258 35 E C -0.174 176.443 176.600 0.028 0.000 0.984 35 E CA 0.228 56.641 56.400 0.022 0.000 0.930 35 E CB 0.214 29.924 29.700 0.017 0.000 0.936 35 E HN 0.626 nan 8.360 nan 0.000 0.466 36 D N 3.725 124.142 120.400 0.028 0.000 2.981 36 D HA -0.275 4.366 4.640 0.001 0.000 0.223 36 D C -0.555 175.769 176.300 0.040 0.000 1.151 36 D CA 1.223 55.240 54.000 0.029 0.000 0.827 36 D CB -1.404 39.411 40.800 0.025 0.000 1.101 36 D HN 0.720 nan 8.370 nan 0.000 0.426 37 N N -1.439 117.294 118.700 0.055 0.000 2.696 37 N HA -0.126 4.614 4.740 0.001 0.000 0.256 37 N C -2.465 173.093 175.510 0.081 0.000 1.031 37 N CA 1.104 54.203 53.050 0.083 0.000 0.730 37 N CB -0.090 38.441 38.487 0.073 0.000 0.894 37 N HN 0.364 nan 8.380 nan 0.000 0.544 38 P HA 0.164 nan 4.420 nan 0.000 0.274 38 P C 0.576 177.925 177.300 0.081 0.000 1.231 38 P CA -0.323 62.819 63.100 0.070 0.000 0.790 38 P CB 0.688 32.421 31.700 0.056 0.000 0.951 39 I N 1.963 122.570 120.570 0.061 0.000 2.598 39 I HA -0.057 4.114 4.170 0.001 0.000 0.284 39 I C 1.714 177.856 176.117 0.042 0.000 1.140 39 I CA 0.223 61.545 61.300 0.037 0.000 1.420 39 I CB 0.632 38.621 38.000 -0.018 0.000 1.387 39 I HN 0.208 nan 8.210 nan 0.000 0.553 40 V N 4.133 124.091 119.914 0.073 0.000 3.645 40 V HA 0.256 4.376 4.120 0.001 0.000 0.275 40 V C -0.227 175.938 176.094 0.118 0.000 1.356 40 V CA -0.019 62.332 62.300 0.085 0.000 1.051 40 V CB -0.360 31.529 31.823 0.111 0.000 0.828 40 V HN 0.675 nan 8.190 nan 0.000 0.441 41 Y N -0.260 120.012 120.300 -0.047 0.000 2.513 41 Y HA 0.756 5.306 4.550 0.001 0.000 0.340 41 Y C -1.500 174.338 175.900 -0.103 0.000 1.055 41 Y CA -1.144 56.917 58.100 -0.065 0.000 1.020 41 Y CB 2.229 40.648 38.460 -0.068 0.000 1.301 41 Y HN -0.029 nan 8.280 nan 0.000 0.453 42 V N 7.083 126.424 119.914 -0.954 0.000 2.851 42 V HA 0.502 4.623 4.120 0.001 0.000 0.307 42 V C -1.554 173.972 176.094 -0.948 0.000 1.129 42 V CA -0.591 61.169 62.300 -0.900 0.000 0.932 42 V CB 1.735 33.193 31.823 -0.608 0.000 1.024 42 V HN 1.012 nan 8.190 nan 0.000 0.426 43 N N 5.298 123.621 118.700 -0.628 0.000 2.447 43 N HA 0.302 5.042 4.740 0.001 0.000 0.271 43 N C 0.467 175.952 175.510 -0.042 0.000 1.226 43 N CA -0.441 52.452 53.050 -0.262 0.000 0.980 43 N CB 0.727 39.205 38.487 -0.016 0.000 1.206 43 N HN 0.549 nan 8.380 nan 0.000 0.558 44 Q N -0.270 119.537 119.800 0.013 0.000 2.167 44 Q HA 0.023 4.364 4.340 0.001 0.000 0.202 44 Q C 1.780 177.813 176.000 0.056 0.000 0.970 44 Q CA 1.609 57.435 55.803 0.039 0.000 0.855 44 Q CB -0.947 27.809 28.738 0.030 0.000 0.911 44 Q HN 0.901 nan 8.270 nan 0.000 0.438 45 G N -0.034 108.802 108.800 0.060 0.000 2.442 45 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 45 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 45 G C 1.342 176.285 174.900 0.071 0.000 1.141 45 G CA 0.579 45.706 45.100 0.046 0.000 0.763 45 G HN 0.393 nan 8.290 nan 0.000 0.554 46 F N 0.826 120.759 119.950 -0.029 0.000 2.163 46 F HA -0.018 4.509 4.527 0.000 0.000 0.297 46 F C 2.691 178.497 175.800 0.011 0.000 1.094 46 F CA 1.086 59.081 58.000 -0.009 0.000 1.290 46 F CB -0.023 38.975 39.000 -0.003 0.000 1.017 46 F HN -0.003 nan 8.300 nan 0.000 0.483 47 V N 0.595 120.689 119.914 0.301 0.000 2.332 47 V HA -0.361 3.760 4.120 0.001 0.000 0.248 47 V C 2.225 178.341 176.094 0.037 0.000 1.055 47 V CA 2.358 64.775 62.300 0.195 0.000 1.038 47 V CB -0.824 31.079 31.823 0.134 0.000 0.651 47 V HN 0.423 nan 8.190 nan 0.000 0.450 48 Q N -1.063 118.733 119.800 -0.008 0.000 2.046 48 Q HA -0.209 4.131 4.340 0.001 0.000 0.200 48 Q C 2.285 178.196 176.000 -0.148 0.000 0.975 48 Q CA 2.040 57.804 55.803 -0.064 0.000 0.836 48 Q CB -0.240 28.464 28.738 -0.057 0.000 0.896 48 Q HN 0.615 nan 8.270 nan 0.000 0.428 49 M N 0.326 119.792 119.600 -0.223 0.000 2.175 49 M HA -0.139 4.341 4.480 0.001 0.000 0.264 49 M C 1.825 177.808 176.300 -0.529 0.000 1.063 49 M CA 1.891 56.946 55.300 -0.408 0.000 1.119 49 M CB 0.070 32.380 32.600 -0.483 0.000 1.377 49 M HN 0.305 nan 8.290 nan 0.000 0.415 50 T N -4.254 110.058 114.554 -0.403 0.000 3.014 50 T HA 0.342 4.693 4.350 0.001 0.000 0.250 50 T C 1.384 176.037 174.700 -0.078 0.000 1.060 50 T CA 0.643 62.600 62.100 -0.239 0.000 1.040 50 T CB 0.316 69.081 68.868 -0.172 0.000 0.971 50 T HN 0.615 nan 8.240 nan 0.000 0.497 51 G N 0.625 109.362 108.800 -0.105 0.000 2.159 51 G HA2 -0.235 3.725 3.960 0.001 0.000 0.256 51 G HA3 -0.235 3.725 3.960 0.001 0.000 0.256 51 G C -0.202 174.579 174.900 -0.199 0.000 0.977 51 G CA 0.185 45.188 45.100 -0.163 0.000 0.652 51 G HN 0.647 nan 8.290 nan 0.000 0.531 52 Y N 1.068 121.409 120.300 0.067 0.000 2.342 52 Y HA 0.603 5.154 4.550 0.001 0.000 0.334 52 Y C 0.763 176.716 175.900 0.089 0.000 1.067 52 Y CA -0.984 57.169 58.100 0.088 0.000 1.128 52 Y CB 0.965 39.518 38.460 0.155 0.000 1.200 52 Y HN 0.035 nan 8.280 nan 0.000 0.464 53 E N 0.260 120.574 120.200 0.190 0.000 2.314 53 E HA 0.029 4.380 4.350 0.001 0.000 0.262 53 E C 1.028 177.689 176.600 0.102 0.000 1.093 53 E CA -0.003 56.466 56.400 0.116 0.000 0.908 53 E CB 1.422 31.157 29.700 0.059 0.000 1.091 53 E HN 0.764 nan 8.360 nan 0.000 0.425 54 T N 0.803 115.390 114.554 0.055 0.000 2.720 54 T HA -0.211 4.139 4.350 0.001 0.000 0.268 54 T C 1.301 175.996 174.700 -0.008 0.000 1.037 54 T CA 1.997 64.102 62.100 0.008 0.000 1.144 54 T CB 0.030 68.886 68.868 -0.021 0.000 0.864 54 T HN 0.415 nan 8.240 nan 0.000 0.444 55 E N 0.226 120.427 120.200 0.002 0.000 2.265 55 E HA -0.079 4.271 4.350 0.001 0.000 0.196 55 E C 2.167 178.753 176.600 -0.022 0.000 0.996 55 E CA 1.099 57.495 56.400 -0.008 0.000 0.832 55 E CB 0.009 29.709 29.700 -0.000 0.000 0.756 55 E HN 0.700 nan 8.360 nan 0.000 0.491 56 E N -0.433 119.760 120.200 -0.012 0.000 2.435 56 E HA -0.025 4.326 4.350 0.001 0.000 0.195 56 E C 1.518 178.007 176.600 -0.186 0.000 1.029 56 E CA 0.407 56.778 56.400 -0.048 0.000 0.865 56 E CB 0.318 30.056 29.700 0.063 0.000 0.833 56 E HN 0.321 nan 8.360 nan 0.000 0.510 57 I N 0.291 120.775 120.570 -0.142 0.000 2.947 57 I HA -0.001 4.169 4.170 0.001 0.000 0.263 57 I C 0.695 176.739 176.117 -0.123 0.000 1.130 57 I CA -0.068 61.114 61.300 -0.198 0.000 1.448 57 I CB 0.348 38.315 38.000 -0.054 0.000 1.222 57 I HN -0.057 nan 8.210 nan 0.000 0.453 58 L N 2.087 123.261 121.223 -0.082 0.000 2.540 58 L HA 0.084 4.424 4.340 0.001 0.000 0.276 58 L C 1.301 178.150 176.870 -0.035 0.000 1.212 58 L CA 0.988 55.798 54.840 -0.050 0.000 0.893 58 L CB 0.007 42.046 42.059 -0.033 0.000 1.138 58 L HN 0.565 nan 8.230 nan 0.000 0.491 59 G N 1.920 110.716 108.800 -0.008 0.000 2.199 59 G HA2 -0.224 3.737 3.960 0.001 0.000 0.254 59 G HA3 -0.224 3.737 3.960 0.001 0.000 0.254 59 G C 0.312 175.219 174.900 0.011 0.000 0.982 59 G CA -0.241 44.862 45.100 0.005 0.000 0.632 59 G HN 0.528 nan 8.290 nan 0.000 0.529 60 K N 0.442 120.848 120.400 0.011 0.000 2.106 60 K HA 0.363 4.683 4.320 0.001 0.000 0.246 60 K C -0.100 176.577 176.600 0.129 0.000 0.987 60 K CA -0.858 55.459 56.287 0.049 0.000 0.904 60 K CB 0.932 33.416 32.500 -0.026 0.000 1.071 60 K HN 0.157 nan 8.250 nan 0.000 0.453 61 N N 0.568 119.355 118.700 0.146 0.000 2.529 61 N HA -0.010 4.731 4.740 0.001 0.000 0.278 61 N C 0.433 176.042 175.510 0.165 0.000 1.146 61 N CA -0.117 53.004 53.050 0.119 0.000 0.980 61 N CB 1.090 39.619 38.487 0.069 0.000 1.124 61 N HN 0.507 nan 8.380 nan 0.000 0.458 62 C N 3.019 122.328 119.300 0.015 0.000 2.466 62 C HA -0.002 4.458 4.460 0.001 0.000 0.283 62 C C 2.335 177.110 174.990 -0.358 0.000 1.472 62 C CA 0.121 59.012 59.018 -0.212 0.000 1.765 62 C CB -1.503 26.156 27.740 -0.134 0.000 1.724 62 C HN 0.776 nan 8.230 nan 0.000 0.560 63 R N 0.757 121.174 120.500 -0.138 0.000 2.341 63 R HA -0.128 4.213 4.340 0.001 0.000 0.213 63 R C 1.710 177.956 176.300 -0.089 0.000 1.082 63 R CA 1.702 57.737 56.100 -0.108 0.000 1.017 63 R CB -1.045 29.235 30.300 -0.033 0.000 0.860 63 R HN 0.633 nan 8.270 nan 0.000 0.473 64 F N -0.114 119.828 119.950 -0.013 0.000 2.451 64 F HA 0.092 4.620 4.527 0.001 0.000 0.299 64 F C 1.378 177.193 175.800 0.025 0.000 1.101 64 F CA 0.387 58.371 58.000 -0.027 0.000 1.436 64 F CB -0.249 38.685 39.000 -0.110 0.000 1.074 64 F HN -0.097 nan 8.300 nan 0.000 0.553 65 L N 0.201 121.170 121.223 -0.423 0.000 2.551 65 L HA 0.028 4.369 4.340 0.001 0.000 0.228 65 L C 0.878 177.767 176.870 0.030 0.000 1.153 65 L CA 0.432 55.185 54.840 -0.145 0.000 0.851 65 L CB -0.616 41.286 42.059 -0.261 0.000 0.959 65 L HN 0.318 nan 8.230 nan 0.000 0.451 66 Q N -0.959 118.850 119.800 0.015 0.000 2.212 66 Q HA 0.591 4.931 4.340 0.001 0.000 0.238 66 Q C 0.196 176.220 176.000 0.041 0.000 0.955 66 Q CA -0.049 55.786 55.803 0.054 0.000 0.906 66 Q CB 1.849 30.575 28.738 -0.019 0.000 1.215 66 Q HN 0.156 nan 8.270 nan 0.000 0.478 67 G N -0.189 108.604 108.800 -0.011 0.000 2.578 67 G HA2 0.077 4.037 3.960 0.001 0.000 0.302 67 G HA3 0.077 4.037 3.960 0.001 0.000 0.302 67 G C -0.317 174.440 174.900 -0.238 0.000 1.243 67 G CA -0.469 44.380 45.100 -0.417 0.000 0.843 67 G HN 0.565 nan 8.290 nan 0.000 0.486 68 K N -0.736 119.448 120.400 -0.362 0.000 2.044 68 K HA -0.124 4.197 4.320 0.001 0.000 0.210 68 K C 1.375 177.903 176.600 -0.119 0.000 1.049 68 K CA 1.727 57.909 56.287 -0.175 0.000 0.927 68 K CB -0.247 32.166 32.500 -0.144 0.000 0.713 68 K HN 0.505 nan 8.250 nan 0.000 0.443 69 H N -0.053 119.076 119.070 0.097 0.000 2.524 69 H HA 0.079 4.635 4.556 0.001 0.000 0.280 69 H C -0.269 175.033 175.328 -0.043 0.000 1.018 69 H CA 0.199 56.264 56.048 0.028 0.000 1.165 69 H CB 0.283 30.041 29.762 -0.006 0.000 1.411 69 H HN 0.100 nan 8.280 nan 0.000 0.569 70 T N 2.151 116.754 114.554 0.082 0.000 2.751 70 T HA -0.060 4.290 4.350 0.001 0.000 0.290 70 T C 0.398 175.078 174.700 -0.034 0.000 0.919 70 T CA -0.146 61.944 62.100 -0.018 0.000 1.136 70 T CB 0.646 69.515 68.868 0.001 0.000 0.875 70 T HN 0.214 nan 8.240 nan 0.000 0.532 71 D N 4.655 125.032 120.400 -0.039 0.000 2.358 71 D HA 0.110 4.751 4.640 0.001 0.000 0.258 71 D C -1.413 174.877 176.300 -0.017 0.000 1.223 71 D CA -2.250 51.742 54.000 -0.013 0.000 0.886 71 D CB 1.432 42.243 40.800 0.018 0.000 1.120 71 D HN 0.147 nan 8.370 nan 0.000 0.482 72 P HA -0.145 nan 4.420 nan 0.000 0.218 72 P C 0.859 178.152 177.300 -0.012 0.000 1.146 72 P CA 1.386 64.474 63.100 -0.020 0.000 0.813 72 P CB 0.227 31.914 31.700 -0.021 0.000 0.778 73 A N -0.201 122.618 122.820 -0.003 0.000 1.969 73 A HA -0.182 4.138 4.320 0.001 0.000 0.218 73 A C 2.117 179.704 177.584 0.004 0.000 1.169 73 A CA 1.366 53.405 52.037 0.003 0.000 0.635 73 A CB -0.770 18.237 19.000 0.012 0.000 0.810 73 A HN 0.089 nan 8.150 nan 0.000 0.445 74 E N -0.043 120.160 120.200 0.006 0.000 2.107 74 E HA -0.072 4.279 4.350 0.001 0.000 0.191 74 E C 2.195 178.787 176.600 -0.014 0.000 0.982 74 E CA 1.129 57.532 56.400 0.005 0.000 0.809 74 E CB -0.638 29.072 29.700 0.016 0.000 0.756 74 E HN 0.391 nan 8.360 nan 0.000 0.459 75 V N 2.533 122.433 119.914 -0.023 0.000 2.332 75 V HA -0.260 3.861 4.120 0.001 0.000 0.248 75 V C 1.849 177.925 176.094 -0.030 0.000 1.055 75 V CA 2.055 64.335 62.300 -0.034 0.000 1.038 75 V CB -0.564 31.238 31.823 -0.036 0.000 0.651 75 V HN 0.108 nan 8.190 nan 0.000 0.450 76 D N 0.336 120.724 120.400 -0.021 0.000 2.104 76 D HA -0.160 4.480 4.640 0.001 0.000 0.194 76 D C 2.079 178.368 176.300 -0.018 0.000 0.994 76 D CA 1.366 55.355 54.000 -0.018 0.000 0.830 76 D CB -0.501 40.293 40.800 -0.010 0.000 0.959 76 D HN 0.389 nan 8.370 nan 0.000 0.452 77 N N 0.475 119.167 118.700 -0.013 0.000 2.104 77 N HA -0.105 4.636 4.740 0.001 0.000 0.190 77 N C 2.109 177.605 175.510 -0.022 0.000 1.024 77 N CA 0.520 53.564 53.050 -0.010 0.000 0.853 77 N CB -0.304 38.183 38.487 0.000 0.000 1.008 77 N HN 0.306 nan 8.380 nan 0.000 0.424 78 I N 0.708 121.257 120.570 -0.034 0.000 2.202 78 I HA -0.195 3.976 4.170 0.001 0.000 0.242 78 I C 2.638 178.706 176.117 -0.081 0.000 1.091 78 I CA 0.809 62.073 61.300 -0.060 0.000 1.368 78 I CB -0.182 37.776 38.000 -0.069 0.000 1.058 78 I HN 0.084 nan 8.210 nan 0.000 0.410 79 R N 0.483 120.944 120.500 -0.065 0.000 2.081 79 R HA -0.166 4.175 4.340 0.001 0.000 0.235 79 R C 2.273 178.541 176.300 -0.052 0.000 1.131 79 R CA 2.096 58.156 56.100 -0.066 0.000 0.960 79 R CB -0.275 29.997 30.300 -0.045 0.000 0.856 79 R HN 0.278 nan 8.270 nan 0.000 0.436 80 T N 0.509 115.044 114.554 -0.033 0.000 2.777 80 T HA -0.091 4.260 4.350 0.001 0.000 0.266 80 T C 1.776 176.470 174.700 -0.011 0.000 1.040 80 T CA 1.323 63.414 62.100 -0.016 0.000 1.141 80 T CB -0.248 68.615 68.868 -0.007 0.000 0.868 80 T HN 0.450 nan 8.240 nan 0.000 0.444 81 A N 1.329 124.137 122.820 -0.020 0.000 1.877 81 A HA -0.001 4.320 4.320 0.001 0.000 0.216 81 A C 2.303 179.885 177.584 -0.004 0.000 1.186 81 A CA 1.227 53.262 52.037 -0.003 0.000 0.620 81 A CB -0.863 18.132 19.000 -0.008 0.000 0.822 81 A HN 0.474 nan 8.150 nan 0.000 0.443 82 L N -1.062 120.096 121.223 -0.108 0.000 2.017 82 L HA -0.250 4.090 4.340 0.001 0.000 0.208 82 L C 2.861 179.748 176.870 0.029 0.000 1.073 82 L CA 1.788 56.503 54.840 -0.209 0.000 0.745 82 L CB -0.641 41.147 42.059 -0.452 0.000 0.894 82 L HN 0.485 nan 8.230 nan 0.000 0.432 83 Q N 0.770 120.573 119.800 0.005 0.000 2.112 83 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 83 Q C 1.736 177.776 176.000 0.066 0.000 0.987 83 Q CA 1.823 57.650 55.803 0.040 0.000 0.858 83 Q CB -0.170 28.576 28.738 0.014 0.000 0.905 83 Q HN 0.400 nan 8.270 nan 0.000 0.420 84 N N 0.514 119.252 118.700 0.063 0.000 2.461 84 N HA -0.036 4.704 4.740 0.001 0.000 0.188 84 N C -0.442 175.126 175.510 0.096 0.000 1.134 84 N CA 0.507 53.595 53.050 0.065 0.000 0.878 84 N CB 0.099 38.614 38.487 0.047 0.000 0.972 84 N HN 0.313 nan 8.380 nan 0.000 0.456 85 K N 1.131 121.634 120.400 0.171 0.000 3.451 85 K HA -0.182 4.138 4.320 0.001 0.000 0.273 85 K C -1.204 175.493 176.600 0.161 0.000 0.944 85 K CA 0.757 57.182 56.287 0.230 0.000 0.734 85 K CB -0.772 31.797 32.500 0.115 0.000 1.437 85 K HN 0.131 nan 8.250 nan 0.000 0.454 86 E N 0.251 120.550 120.200 0.165 0.000 2.317 86 E HA 0.394 4.745 4.350 0.001 0.000 0.270 86 E C -2.604 174.070 176.600 0.124 0.000 0.885 86 E CA -2.258 54.209 56.400 0.112 0.000 0.760 86 E CB 1.721 31.463 29.700 0.070 0.000 1.227 86 E HN 0.067 nan 8.360 nan 0.000 0.434 87 P HA 0.104 nan 4.420 nan 0.000 0.269 87 P C -0.745 176.593 177.300 0.063 0.000 1.215 87 P CA -0.185 62.971 63.100 0.093 0.000 0.780 87 P CB 0.646 32.390 31.700 0.073 0.000 0.898 88 V N 2.095 122.041 119.914 0.054 0.000 3.012 88 V HA 0.581 4.701 4.120 0.001 0.000 0.307 88 V C -1.214 174.901 176.094 0.035 0.000 1.166 88 V CA -0.215 62.104 62.300 0.033 0.000 0.974 88 V CB 2.639 34.468 31.823 0.010 0.000 1.040 88 V HN 0.539 nan 8.190 nan 0.000 0.428 89 T N 5.168 119.741 114.554 0.031 0.000 2.881 89 T HA 0.751 5.102 4.350 0.001 0.000 0.290 89 T C -0.778 173.942 174.700 0.033 0.000 1.000 89 T CA -0.351 61.770 62.100 0.035 0.000 0.978 89 T CB 1.495 70.385 68.868 0.036 0.000 0.997 89 T HN 1.275 nan 8.240 nan 0.000 0.443 90 V N 0.952 120.889 119.914 0.039 0.000 3.114 90 V HA 0.684 4.804 4.120 0.001 0.000 0.308 90 V C -1.470 174.668 176.094 0.074 0.000 1.168 90 V CA -1.231 61.098 62.300 0.048 0.000 1.015 90 V CB 2.193 34.038 31.823 0.036 0.000 1.050 90 V HN 0.814 nan 8.190 nan 0.000 0.433 91 Q N 2.148 122.013 119.800 0.109 0.000 2.347 91 Q HA 0.723 5.063 4.340 0.001 0.000 0.262 91 Q C -1.087 175.086 176.000 0.288 0.000 0.980 91 Q CA -0.303 55.620 55.803 0.200 0.000 0.867 91 Q CB 2.502 31.333 28.738 0.154 0.000 1.242 91 Q HN 0.811 nan 8.270 nan 0.000 0.453 92 I N 1.563 122.250 120.570 0.195 0.000 2.686 92 I HA 0.204 4.374 4.170 0.001 0.000 0.295 92 I C -0.936 174.971 176.117 -0.350 0.000 1.114 92 I CA -0.704 60.576 61.300 -0.034 0.000 1.038 92 I CB 2.214 40.171 38.000 -0.071 0.000 1.238 92 I HN 0.555 nan 8.210 nan 0.000 0.420 93 Q N 5.603 124.996 119.800 -0.678 0.000 2.296 93 Q HA 0.313 4.654 4.340 0.001 0.000 0.262 93 Q C -0.994 174.576 176.000 -0.718 0.000 0.981 93 Q CA 0.201 55.431 55.803 -0.956 0.000 0.905 93 Q CB 0.888 29.012 28.738 -1.023 0.000 1.186 93 Q HN 0.577 nan 8.270 nan 0.000 0.399 94 N N 0.912 118.989 118.700 -1.038 0.000 2.701 94 N HA 0.528 5.268 4.740 0.001 0.000 0.290 94 N C -1.628 173.237 175.510 -1.075 0.000 1.338 94 N CA -0.675 51.828 53.050 -0.911 0.000 0.799 94 N CB 1.424 39.247 38.487 -1.106 0.000 1.491 94 N HN 0.339 nan 8.380 nan 0.000 0.540 95 Y N 0.486 120.670 120.300 -0.194 0.000 2.421 95 Y HA 0.329 4.880 4.550 0.001 0.000 0.339 95 Y C -0.203 175.907 175.900 0.351 0.000 0.996 95 Y CA -0.876 57.285 58.100 0.101 0.000 1.046 95 Y CB 1.525 40.018 38.460 0.055 0.000 1.226 95 Y HN 0.148 nan 8.280 nan 0.000 0.445 96 K N 1.558 122.217 120.400 0.433 0.000 2.120 96 K HA 0.157 4.478 4.320 0.001 0.000 0.245 96 K C 1.034 177.717 176.600 0.139 0.000 1.024 96 K CA -0.716 55.719 56.287 0.247 0.000 0.906 96 K CB 0.939 33.469 32.500 0.049 0.000 1.051 96 K HN 0.644 nan 8.250 nan 0.000 0.491 97 K N 1.305 121.567 120.400 -0.231 0.000 2.113 97 K HA -0.209 4.112 4.320 0.001 0.000 0.208 97 K C 1.105 177.616 176.600 -0.149 0.000 1.047 97 K CA 2.276 58.269 56.287 -0.489 0.000 0.928 97 K CB -0.079 31.833 32.500 -0.981 0.000 0.716 97 K HN 0.653 nan 8.250 nan 0.000 0.446 98 D N -1.538 118.807 120.400 -0.091 0.000 2.363 98 D HA 0.007 4.647 4.640 0.001 0.000 0.226 98 D C 1.056 177.375 176.300 0.033 0.000 1.020 98 D CA 0.909 54.890 54.000 -0.031 0.000 0.892 98 D CB 0.183 40.961 40.800 -0.036 0.000 0.900 98 D HN 0.430 nan 8.370 nan 0.000 0.531 99 G N -0.647 108.209 108.800 0.093 0.000 2.195 99 G HA2 -0.257 3.704 3.960 0.001 0.000 0.246 99 G HA3 -0.257 3.704 3.960 0.001 0.000 0.246 99 G C 0.399 175.450 174.900 0.252 0.000 0.984 99 G CA 0.231 45.425 45.100 0.156 0.000 0.633 99 G HN 0.468 nan 8.290 nan 0.000 0.525 100 T N 2.932 117.592 114.554 0.175 0.000 2.870 100 T HA 0.488 4.839 4.350 0.001 0.000 0.300 100 T C 0.719 175.487 174.700 0.113 0.000 0.989 100 T CA 0.094 62.275 62.100 0.135 0.000 1.139 100 T CB 1.346 70.256 68.868 0.069 0.000 0.920 100 T HN 0.325 nan 8.240 nan 0.000 0.537 101 M N 4.847 124.417 119.600 -0.050 0.000 2.217 101 M HA 0.415 4.896 4.480 0.001 0.000 0.354 101 M C -1.081 175.109 176.300 -0.183 0.000 1.225 101 M CA -0.543 54.480 55.300 -0.461 0.000 1.137 101 M CB -0.252 32.043 32.600 -0.508 0.000 1.576 101 M HN 0.678 nan 8.290 nan 0.000 0.461 102 F N 3.018 122.713 119.950 -0.425 0.000 2.588 102 F HA 0.622 5.150 4.527 0.001 0.000 0.314 102 F C -2.009 173.624 175.800 -0.277 0.000 1.069 102 F CA -1.513 56.347 58.000 -0.233 0.000 0.931 102 F CB 0.555 39.478 39.000 -0.128 0.000 1.260 102 F HN 0.547 nan 8.300 nan 0.000 0.465 103 W N 2.889 124.153 121.300 -0.059 0.000 2.322 103 W HA 0.375 5.035 4.660 0.001 0.000 0.307 103 W C -0.032 176.471 176.519 -0.027 0.000 1.220 103 W CA -0.076 57.196 57.345 -0.122 0.000 1.210 103 W CB 1.014 30.447 29.460 -0.045 0.000 1.223 103 W HN 0.548 nan 8.180 nan 0.000 0.511 104 N N 3.577 122.328 118.700 0.085 0.000 2.476 104 N HA 0.059 4.799 4.740 0.001 0.000 0.257 104 N C -1.098 174.500 175.510 0.147 0.000 0.970 104 N CA -0.530 52.590 53.050 0.117 0.000 0.938 104 N CB 1.007 39.441 38.487 -0.087 0.000 1.144 104 N HN 0.543 nan 8.380 nan 0.000 0.500 105 E N 3.806 124.101 120.200 0.157 0.000 2.070 105 E HA 0.186 4.537 4.350 0.001 0.000 0.282 105 E C -1.071 175.587 176.600 0.098 0.000 1.104 105 E CA -0.567 55.901 56.400 0.114 0.000 0.876 105 E CB 0.309 30.062 29.700 0.089 0.000 1.055 105 E HN 0.437 nan 8.360 nan 0.000 0.401 106 L N 5.389 126.660 121.223 0.080 0.000 2.313 106 L HA 0.452 4.793 4.340 0.001 0.000 0.283 106 L C -1.259 175.648 176.870 0.061 0.000 1.013 106 L CA -0.394 54.489 54.840 0.072 0.000 0.816 106 L CB 1.452 43.540 42.059 0.050 0.000 1.236 106 L HN 0.455 nan 8.230 nan 0.000 0.419 107 N N 6.382 125.123 118.700 0.069 0.000 2.372 107 N HA 0.545 5.286 4.740 0.001 0.000 0.285 107 N C -1.327 174.228 175.510 0.074 0.000 1.008 107 N CA -0.331 52.759 53.050 0.065 0.000 0.880 107 N CB 2.259 40.787 38.487 0.067 0.000 1.239 107 N HN 0.516 nan 8.380 nan 0.000 0.484 108 I N 1.488 122.100 120.570 0.069 0.000 2.466 108 I HA 0.283 4.453 4.170 0.001 0.000 0.289 108 I C -0.898 175.305 176.117 0.144 0.000 1.026 108 I CA -0.688 60.669 61.300 0.095 0.000 1.078 108 I CB 1.956 39.972 38.000 0.026 0.000 1.249 108 I HN 0.196 nan 8.210 nan 0.000 0.429 109 D N 7.380 127.899 120.400 0.199 0.000 2.457 109 D HA 0.450 5.091 4.640 0.001 0.000 0.240 109 D C -2.549 173.922 176.300 0.285 0.000 1.041 109 D CA -1.407 52.714 54.000 0.203 0.000 0.861 109 D CB 2.311 43.185 40.800 0.122 0.000 1.394 109 D HN 0.124 nan 8.370 nan 0.000 0.473 110 P HA 0.308 nan 4.420 nan 0.000 0.274 110 P C -0.494 176.780 177.300 -0.043 0.000 1.237 110 P CA -0.397 62.657 63.100 -0.077 0.000 0.793 110 P CB 0.730 32.352 31.700 -0.130 0.000 0.977 111 M N -1.245 118.302 119.600 -0.088 0.000 2.644 111 M HA 0.602 5.082 4.480 0.001 0.000 0.273 111 M C -1.504 174.801 176.300 0.008 0.000 1.253 111 M CA -0.788 54.505 55.300 -0.012 0.000 0.852 111 M CB 2.581 35.197 32.600 0.027 0.000 1.708 111 M HN -0.069 nan 8.290 nan 0.000 0.471 112 E N 2.144 122.361 120.200 0.028 0.000 2.199 112 E HA 0.670 5.021 4.350 0.001 0.000 0.265 112 E C -1.379 175.268 176.600 0.078 0.000 0.882 112 E CA -0.350 56.080 56.400 0.050 0.000 0.759 112 E CB 2.692 32.395 29.700 0.005 0.000 1.148 112 E HN 0.731 nan 8.360 nan 0.000 0.412 113 I N 2.182 122.847 120.570 0.158 0.000 2.468 113 I HA 0.103 4.273 4.170 0.001 0.000 0.285 113 I C -0.007 176.180 176.117 0.117 0.000 1.039 113 I CA -0.569 60.790 61.300 0.098 0.000 1.074 113 I CB 1.270 39.272 38.000 0.003 0.000 1.228 113 I HN 0.321 nan 8.210 nan 0.000 0.436 114 E N 5.030 125.260 120.200 0.051 0.000 2.228 114 E HA -0.241 4.110 4.350 0.001 0.000 0.213 114 E C -0.373 176.251 176.600 0.041 0.000 1.282 114 E CA 0.942 57.366 56.400 0.039 0.000 0.707 114 E CB -1.087 28.635 29.700 0.036 0.000 1.150 114 E HN 0.809 nan 8.360 nan 0.000 0.362 115 D N -1.616 118.800 120.400 0.027 0.000 3.076 115 D HA -0.192 4.448 4.640 0.001 0.000 0.218 115 D C 0.044 176.336 176.300 -0.014 0.000 1.156 115 D CA 1.586 55.589 54.000 0.004 0.000 0.921 115 D CB -0.680 40.118 40.800 -0.002 0.000 1.113 115 D HN 0.443 nan 8.370 nan 0.000 0.418 116 K N -0.388 120.013 120.400 0.002 0.000 2.375 116 K HA 0.500 4.821 4.320 0.001 0.000 0.249 116 K C -0.269 176.221 176.600 -0.183 0.000 0.942 116 K CA -0.494 55.730 56.287 -0.104 0.000 0.806 116 K CB 2.601 35.040 32.500 -0.102 0.000 1.227 116 K HN -0.123 nan 8.250 nan 0.000 0.430 117 T N 1.298 115.633 114.554 -0.365 0.000 2.875 117 T HA 0.526 4.877 4.350 0.001 0.000 0.284 117 T C -1.294 172.994 174.700 -0.687 0.000 0.995 117 T CA -0.144 61.734 62.100 -0.371 0.000 1.060 117 T CB 0.255 68.939 68.868 -0.306 0.000 0.967 117 T HN 0.333 nan 8.240 nan 0.000 0.476 118 Y N 1.486 121.639 120.300 -0.245 0.000 2.669 118 Y HA 0.664 5.215 4.550 0.002 0.000 0.335 118 Y C -0.782 174.890 175.900 -0.380 0.000 1.116 118 Y CA -1.239 56.740 58.100 -0.200 0.000 1.081 118 Y CB 1.435 39.854 38.460 -0.070 0.000 1.297 118 Y HN 0.526 nan 8.280 nan 0.000 0.484 119 F N 0.664 120.728 119.950 0.189 0.000 2.508 119 F HA 0.641 5.168 4.527 0.001 0.000 0.325 119 F C -0.471 175.396 175.800 0.113 0.000 1.090 119 F CA -1.073 56.997 58.000 0.117 0.000 0.945 119 F CB 1.837 40.882 39.000 0.076 0.000 1.156 119 F HN 0.113 nan 8.300 nan 0.000 0.463 120 V N 2.605 122.691 119.914 0.287 0.000 2.448 120 V HA 0.897 5.018 4.120 0.001 0.000 0.295 120 V C -0.462 175.736 176.094 0.174 0.000 1.025 120 V CA -0.221 62.192 62.300 0.188 0.000 0.859 120 V CB 1.345 33.242 31.823 0.122 0.000 0.988 120 V HN 0.826 nan 8.190 nan 0.000 0.431 121 G N 6.280 115.167 108.800 0.145 0.000 2.452 121 G HA2 0.728 4.689 3.960 0.001 0.000 0.324 121 G HA3 0.728 4.689 3.960 0.001 0.000 0.324 121 G C -1.256 173.722 174.900 0.131 0.000 1.214 121 G CA -0.650 44.524 45.100 0.122 0.000 0.947 121 G HN 0.764 nan 8.290 nan 0.000 0.478 122 I N 1.114 121.758 120.570 0.124 0.000 2.447 122 I HA 0.274 4.444 4.170 0.001 0.000 0.287 122 I C -0.775 175.422 176.117 0.134 0.000 1.023 122 I CA -0.710 60.667 61.300 0.129 0.000 1.083 122 I CB 2.315 40.377 38.000 0.103 0.000 1.245 122 I HN 0.272 nan 8.210 nan 0.000 0.434 123 Q N 4.560 124.457 119.800 0.162 0.000 2.307 123 Q HA 0.414 4.755 4.340 0.001 0.000 0.262 123 Q C -0.706 175.372 176.000 0.129 0.000 0.961 123 Q CA -0.529 55.373 55.803 0.165 0.000 0.882 123 Q CB 1.615 30.479 28.738 0.210 0.000 1.264 123 Q HN 0.404 nan 8.270 nan 0.000 0.446 124 N N 1.783 120.560 118.700 0.129 0.000 2.442 124 N HA 0.127 4.867 4.740 0.001 0.000 0.274 124 N C -1.674 173.922 175.510 0.143 0.000 1.002 124 N CA -0.613 52.499 53.050 0.103 0.000 0.910 124 N CB 1.191 39.728 38.487 0.084 0.000 1.244 124 N HN 0.419 nan 8.380 nan 0.000 0.492 125 D N 3.385 123.854 120.400 0.115 0.000 2.338 125 D HA 0.076 4.717 4.640 0.001 0.000 0.255 125 D C 0.808 177.196 176.300 0.147 0.000 1.237 125 D CA -0.159 53.944 54.000 0.171 0.000 0.883 125 D CB 0.254 41.074 40.800 0.034 0.000 1.087 125 D HN 0.663 nan 8.370 nan 0.000 0.485 126 I N 0.753 121.439 120.570 0.192 0.000 3.816 126 I HA 0.168 4.338 4.170 0.001 0.000 0.334 126 I C 1.010 177.209 176.117 0.137 0.000 1.551 126 I CA -0.572 60.803 61.300 0.126 0.000 1.153 126 I CB 0.339 38.383 38.000 0.073 0.000 1.197 126 I HN -0.006 nan 8.210 nan 0.000 0.439 127 T N 1.287 115.971 114.554 0.217 0.000 2.684 127 T HA -0.155 4.196 4.350 0.001 0.000 0.267 127 T C 1.786 176.568 174.700 0.137 0.000 1.036 127 T CA 1.898 64.147 62.100 0.249 0.000 1.148 127 T CB -0.138 68.876 68.868 0.243 0.000 0.863 127 T HN 0.470 nan 8.240 nan 0.000 0.436 128 K N 0.668 121.140 120.400 0.120 0.000 2.057 128 K HA -0.103 4.217 4.320 0.001 0.000 0.206 128 K C 2.656 179.362 176.600 0.178 0.000 1.050 128 K CA 1.224 57.590 56.287 0.132 0.000 0.935 128 K CB -0.176 32.416 32.500 0.152 0.000 0.715 128 K HN 0.305 nan 8.250 nan 0.000 0.439 129 Q N 0.947 120.819 119.800 0.120 0.000 2.096 129 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 129 Q C 1.913 177.925 176.000 0.019 0.000 0.982 129 Q CA 1.395 57.247 55.803 0.081 0.000 0.850 129 Q CB 0.044 28.788 28.738 0.011 0.000 0.901 129 Q HN 0.067 nan 8.270 nan 0.000 0.422 130 K N 0.772 121.118 120.400 -0.090 0.000 2.097 130 K HA -0.143 4.178 4.320 0.001 0.000 0.206 130 K C 1.919 178.439 176.600 -0.134 0.000 1.049 130 K CA 1.230 57.363 56.287 -0.256 0.000 0.933 130 K CB -0.121 31.990 32.500 -0.648 0.000 0.717 130 K HN 0.405 nan 8.250 nan 0.000 0.442 131 E N -0.290 119.882 120.200 -0.047 0.000 2.038 131 E HA -0.199 4.151 4.350 0.001 0.000 0.195 131 E C 2.088 178.644 176.600 -0.072 0.000 1.000 131 E CA 1.379 57.744 56.400 -0.058 0.000 0.803 131 E CB -0.265 29.388 29.700 -0.079 0.000 0.750 131 E HN 0.292 nan 8.360 nan 0.000 0.448 132 Y N 1.147 121.420 120.300 -0.045 0.000 2.145 132 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 132 Y C 2.480 178.348 175.900 -0.053 0.000 1.145 132 Y CA 1.744 59.820 58.100 -0.040 0.000 1.148 132 Y CB -0.183 38.256 38.460 -0.034 0.000 0.981 132 Y HN 0.111 nan 8.280 nan 0.000 0.507 133 E N 0.578 120.832 120.200 0.089 0.000 2.058 133 E HA -0.314 4.036 4.350 0.001 0.000 0.194 133 E C 2.238 178.827 176.600 -0.018 0.000 0.997 133 E CA 1.704 58.108 56.400 0.006 0.000 0.801 133 E CB -0.141 29.520 29.700 -0.064 0.000 0.746 133 E HN 0.387 nan 8.360 nan 0.000 0.450 134 K N 0.233 120.607 120.400 -0.042 0.000 2.057 134 K HA -0.135 4.186 4.320 0.001 0.000 0.207 134 K C 2.281 178.867 176.600 -0.023 0.000 1.049 134 K CA 1.280 57.543 56.287 -0.040 0.000 0.931 134 K CB -0.097 32.375 32.500 -0.046 0.000 0.714 134 K HN 0.184 nan 8.250 nan 0.000 0.440 135 L N 0.708 121.917 121.223 -0.023 0.000 2.093 135 L HA -0.165 4.175 4.340 0.001 0.000 0.208 135 L C 2.262 179.135 176.870 0.006 0.000 1.085 135 L CA 0.849 55.677 54.840 -0.020 0.000 0.755 135 L CB -0.246 41.782 42.059 -0.052 0.000 0.904 135 L HN 0.234 nan 8.230 nan 0.000 0.435 136 L N -0.740 120.500 121.223 0.028 0.000 2.072 136 L HA -0.172 4.168 4.340 0.001 0.000 0.205 136 L C 2.453 179.329 176.870 0.010 0.000 1.079 136 L CA 1.149 56.008 54.840 0.031 0.000 0.752 136 L CB -0.406 41.681 42.059 0.047 0.000 0.906 136 L HN 0.224 nan 8.230 nan 0.000 0.436 137 E N 0.059 120.260 120.200 0.000 0.000 2.077 137 E HA -0.222 4.129 4.350 0.001 0.000 0.193 137 E C 1.741 178.338 176.600 -0.005 0.000 0.989 137 E CA 1.321 57.717 56.400 -0.007 0.000 0.800 137 E CB -0.038 29.653 29.700 -0.016 0.000 0.746 137 E HN 0.438 nan 8.360 nan 0.000 0.452 138 D N 0.176 120.573 120.400 -0.005 0.000 2.097 138 D HA -0.110 4.531 4.640 0.001 0.000 0.195 138 D C 2.086 178.385 176.300 -0.002 0.000 0.989 138 D CA 1.046 55.044 54.000 -0.004 0.000 0.827 138 D CB -0.323 40.473 40.800 -0.007 0.000 0.966 138 D HN -0.024 nan 8.370 nan 0.000 0.456 139 S N 0.452 116.153 115.700 0.001 0.000 2.382 139 S HA -0.136 4.335 4.470 0.001 0.000 0.228 139 S C 1.846 176.448 174.600 0.003 0.000 1.027 139 S CA 0.386 58.588 58.200 0.003 0.000 0.991 139 S CB -0.232 62.973 63.200 0.008 0.000 0.823 139 S HN 0.143 nan 8.310 nan 0.000 0.469 140 L N 2.152 123.376 121.223 0.002 0.000 2.056 140 L HA -0.093 4.248 4.340 0.001 0.000 0.207 140 L C 2.630 179.500 176.870 -0.000 0.000 1.078 140 L CA 2.174 57.014 54.840 0.001 0.000 0.749 140 L CB -1.447 40.611 42.059 -0.001 0.000 0.901 140 L HN 0.507 nan 8.230 nan 0.000 0.433 141 T N -3.789 110.765 114.554 -0.001 0.000 2.788 141 T HA -0.196 4.155 4.350 0.001 0.000 0.268 141 T C 1.705 176.405 174.700 0.000 0.000 1.044 141 T CA 1.538 63.637 62.100 -0.001 0.000 1.139 141 T CB -0.502 68.366 68.868 -0.001 0.000 0.867 141 T HN 0.440 nan 8.240 nan 0.000 0.454 142 E N 0.495 120.695 120.200 0.000 0.000 2.072 142 E HA 0.061 4.411 4.350 0.001 0.000 0.190 142 E C 2.049 178.650 176.600 0.001 0.000 0.982 142 E CA 0.778 57.179 56.400 0.000 0.000 0.803 142 E CB -0.236 29.465 29.700 0.000 0.000 0.755 142 E HN 0.390 nan 8.360 nan 0.000 0.453 143 I N 0.841 121.412 120.570 0.001 0.000 2.315 143 I HA -0.218 3.952 4.170 0.001 0.000 0.248 143 I C 1.970 178.088 176.117 0.001 0.000 1.117 143 I CA 1.555 62.855 61.300 0.001 0.000 1.404 143 I CB -0.266 37.735 38.000 0.001 0.000 1.071 143 I HN 0.008 nan 8.210 nan 0.000 0.419 144 T N 0.814 115.368 114.554 0.000 0.000 2.788 144 T HA -0.114 4.237 4.350 0.001 0.000 0.268 144 T C 1.906 176.606 174.700 0.000 0.000 1.044 144 T CA 1.322 63.422 62.100 0.000 0.000 1.139 144 T CB -0.539 68.329 68.868 -0.000 0.000 0.867 144 T HN 0.488 nan 8.240 nan 0.000 0.454 145 A N 0.837 123.658 122.820 0.000 0.000 2.067 145 A HA 0.149 4.470 4.320 0.001 0.000 0.219 145 A C 1.972 179.556 177.584 0.001 0.000 1.158 145 A CA 0.864 52.902 52.037 0.001 0.000 0.661 145 A CB -0.578 18.422 19.000 0.001 0.000 0.801 145 A HN 0.499 nan 8.150 nan 0.000 0.452 146 L N -0.875 120.348 121.223 0.001 0.000 2.611 146 L HA 0.158 4.499 4.340 0.001 0.000 0.229 146 L C 0.866 177.736 176.870 0.000 0.000 1.137 146 L CA 0.382 55.222 54.840 0.001 0.000 0.901 146 L CB -0.296 41.763 42.059 0.001 0.000 1.098 146 L HN 0.447 nan 8.230 nan 0.000 0.456 147 S N 0.000 115.700 115.700 0.000 0.000 2.498 147 S HA 0.000 4.471 4.470 0.001 0.000 0.327 147 S CA 0.000 58.200 58.200 0.000 0.000 1.107 147 S CB 0.000 63.200 63.200 0.000 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517