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 1bwv_1_Y DATA FIRST_RESID 8 DATA SEQUENCE VRITQGTFSF LPDLTDEQIK KQIDYMISKK LAIGIEYTND IHPRXXXXXX DATA SEQUENCE XXXXXXNAYW EIWGLPLFDV TDPAAVLFEI NACRKARSNF YIKVVGFSSG DATA SEQUENCE IESTIISFIV NRPKHEPGFN LMRQEDKSRS IKYTIHSYES YKPEDERY 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.106 176.094 0.021 0.000 1.182 8 V CA 0.000 62.321 62.300 0.035 0.000 1.235 8 V CB 0.000 31.881 31.823 0.097 0.000 1.184 9 R N 2.161 122.671 120.500 0.017 0.000 2.439 9 R HA 0.605 4.945 4.340 0.001 0.000 0.310 9 R C -1.125 175.198 176.300 0.038 0.000 0.955 9 R CA -0.705 55.404 56.100 0.016 0.000 0.853 9 R CB 1.320 31.587 30.300 -0.055 0.000 1.171 9 R HN 0.637 nan 8.270 nan 0.000 0.449 10 I N 4.879 125.509 120.570 0.099 0.000 2.517 10 I HA 0.030 4.201 4.170 0.001 0.000 0.285 10 I C 1.035 177.197 176.117 0.074 0.000 1.106 10 I CA 0.378 61.731 61.300 0.088 0.000 1.402 10 I CB 1.084 39.089 38.000 0.008 0.000 1.399 10 I HN 0.741 nan 8.210 nan 0.000 0.535 11 T N 2.890 117.482 114.554 0.064 0.000 3.264 11 T HA 0.246 4.597 4.350 0.001 0.000 0.257 11 T C 0.538 175.306 174.700 0.113 0.000 0.976 11 T CA -0.530 61.631 62.100 0.101 0.000 0.908 11 T CB -0.246 68.707 68.868 0.142 0.000 1.082 11 T HN 0.506 nan 8.240 nan 0.000 0.567 12 Q N 1.109 120.957 119.800 0.080 0.000 2.340 12 Q HA 0.533 4.873 4.340 0.001 0.000 0.249 12 Q C 0.576 176.614 176.000 0.065 0.000 0.957 12 Q CA 0.304 56.139 55.803 0.054 0.000 0.882 12 Q CB 0.897 29.674 28.738 0.065 0.000 1.235 12 Q HN 0.760 nan 8.270 nan 0.000 0.439 13 G N 0.429 109.238 108.800 0.014 0.000 2.650 13 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 13 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 13 G C 0.270 175.148 174.900 -0.037 0.000 1.205 13 G CA -0.385 44.724 45.100 0.015 0.000 0.781 13 G HN 0.533 nan 8.290 nan 0.000 0.648 14 T N 0.468 114.923 114.554 -0.164 0.000 2.915 14 T HA 0.053 4.404 4.350 0.001 0.000 0.269 14 T C 1.258 175.608 174.700 -0.583 0.000 1.071 14 T CA 2.205 64.007 62.100 -0.496 0.000 1.132 14 T CB -0.146 68.209 68.868 -0.856 0.000 0.878 14 T HN 0.463 nan 8.240 nan 0.000 0.479 15 F N 0.405 120.410 119.950 0.091 0.000 2.805 15 F HA 0.418 4.946 4.527 0.001 0.000 0.317 15 F C 1.559 177.429 175.800 0.117 0.000 1.146 15 F CA -0.858 57.180 58.000 0.062 0.000 1.265 15 F CB -0.036 38.951 39.000 -0.023 0.000 0.992 15 F HN -0.081 nan 8.300 nan 0.000 0.511 16 S N -0.423 115.433 115.700 0.261 0.000 2.561 16 S HA -0.014 4.456 4.470 0.001 0.000 0.225 16 S C 1.455 176.166 174.600 0.185 0.000 0.977 16 S CA 0.444 58.773 58.200 0.216 0.000 0.926 16 S CB -0.365 62.941 63.200 0.177 0.000 0.769 16 S HN 0.310 nan 8.310 nan 0.000 0.533 17 F N 1.415 121.416 119.950 0.085 0.000 2.789 17 F HA 0.346 4.873 4.527 0.000 0.000 0.300 17 F C 0.725 176.564 175.800 0.065 0.000 1.132 17 F CA 0.048 58.087 58.000 0.064 0.000 1.404 17 F CB -0.013 39.014 39.000 0.046 0.000 1.114 17 F HN 0.078 nan 8.300 nan 0.000 0.584 18 L N -0.049 121.309 121.223 0.225 0.000 2.387 18 L HA 0.366 4.707 4.340 0.001 0.000 0.266 18 L C -1.909 175.012 176.870 0.085 0.000 1.059 18 L CA -2.201 52.721 54.840 0.137 0.000 0.801 18 L CB 0.194 42.324 42.059 0.118 0.000 1.223 18 L HN -0.267 nan 8.230 nan 0.000 0.456 19 P HA -0.042 nan 4.420 nan 0.000 0.267 19 P C -1.086 176.238 177.300 0.041 0.000 1.201 19 P CA -0.128 62.991 63.100 0.031 0.000 0.775 19 P CB 0.283 31.991 31.700 0.014 0.000 0.854 20 D N 1.824 122.249 120.400 0.041 0.000 2.472 20 D HA 0.002 4.643 4.640 0.001 0.000 0.248 20 D C 0.377 176.699 176.300 0.037 0.000 1.174 20 D CA 0.391 54.424 54.000 0.055 0.000 0.883 20 D CB 0.374 41.199 40.800 0.040 0.000 1.149 20 D HN 0.243 nan 8.370 nan 0.000 0.488 21 L N 2.551 123.805 121.223 0.051 0.000 2.490 21 L HA 0.016 4.356 4.340 0.001 0.000 0.274 21 L C 1.532 178.415 176.870 0.021 0.000 1.201 21 L CA -0.086 54.762 54.840 0.014 0.000 0.869 21 L CB -0.042 42.025 42.059 0.013 0.000 1.123 21 L HN 0.385 nan 8.230 nan 0.000 0.484 22 T N -2.067 112.485 114.554 -0.003 0.000 2.868 22 T HA 0.068 4.418 4.350 0.001 0.000 0.292 22 T C 0.788 175.496 174.700 0.012 0.000 1.028 22 T CA -0.868 61.233 62.100 0.002 0.000 1.059 22 T CB 1.101 69.963 68.868 -0.009 0.000 0.991 22 T HN 0.499 nan 8.240 nan 0.000 0.531 23 D N 0.135 120.547 120.400 0.019 0.000 2.203 23 D HA -0.132 4.508 4.640 0.001 0.000 0.199 23 D C 1.894 178.208 176.300 0.025 0.000 0.997 23 D CA 1.006 55.023 54.000 0.030 0.000 0.863 23 D CB -0.079 40.736 40.800 0.026 0.000 0.928 23 D HN 0.661 nan 8.370 nan 0.000 0.458 24 E N 0.491 120.696 120.200 0.008 0.000 2.051 24 E HA -0.164 4.187 4.350 0.001 0.000 0.192 24 E C 2.004 178.594 176.600 -0.017 0.000 0.991 24 E CA 0.911 57.310 56.400 -0.001 0.000 0.799 24 E CB 0.003 29.697 29.700 -0.010 0.000 0.748 24 E HN 0.446 nan 8.360 nan 0.000 0.449 25 Q N -0.079 119.699 119.800 -0.037 0.000 2.119 25 Q HA -0.077 4.263 4.340 0.001 0.000 0.201 25 Q C 2.409 178.362 176.000 -0.079 0.000 0.972 25 Q CA 1.077 56.827 55.803 -0.087 0.000 0.847 25 Q CB -0.034 28.629 28.738 -0.124 0.000 0.903 25 Q HN 0.314 nan 8.270 nan 0.000 0.433 26 I N 0.809 121.381 120.570 0.002 0.000 2.226 26 I HA -0.288 3.882 4.170 0.001 0.000 0.245 26 I C 2.556 178.733 176.117 0.100 0.000 1.100 26 I CA 0.935 62.295 61.300 0.099 0.000 1.374 26 I CB -0.333 37.770 38.000 0.171 0.000 1.057 26 I HN 0.138 nan 8.210 nan 0.000 0.413 27 K N 1.810 122.250 120.400 0.067 0.000 2.044 27 K HA -0.226 4.095 4.320 0.001 0.000 0.210 27 K C 1.978 178.612 176.600 0.057 0.000 1.049 27 K CA 1.757 58.085 56.287 0.067 0.000 0.927 27 K CB -0.149 32.379 32.500 0.046 0.000 0.713 27 K HN 0.308 nan 8.250 nan 0.000 0.443 28 K N 0.133 120.543 120.400 0.017 0.000 2.147 28 K HA -0.128 4.192 4.320 0.001 0.000 0.205 28 K C 2.177 178.794 176.600 0.029 0.000 1.049 28 K CA 1.011 57.302 56.287 0.007 0.000 0.936 28 K CB 0.023 32.496 32.500 -0.045 0.000 0.722 28 K HN 0.201 nan 8.250 nan 0.000 0.446 29 Q N 0.608 120.408 119.800 0.000 0.000 2.123 29 Q HA -0.036 4.304 4.340 0.001 0.000 0.199 29 Q C 2.154 178.289 176.000 0.225 0.000 0.966 29 Q CA 1.071 56.901 55.803 0.045 0.000 0.845 29 Q CB -0.139 28.504 28.738 -0.158 0.000 0.907 29 Q HN 0.404 nan 8.270 nan 0.000 0.439 30 I N 1.195 121.889 120.570 0.207 0.000 2.315 30 I HA -0.250 3.921 4.170 0.001 0.000 0.248 30 I C 1.574 177.780 176.117 0.149 0.000 1.117 30 I CA 0.969 62.388 61.300 0.197 0.000 1.404 30 I CB -0.271 37.826 38.000 0.162 0.000 1.071 30 I HN 0.070 nan 8.210 nan 0.000 0.419 31 D N 0.316 120.792 120.400 0.126 0.000 2.123 31 D HA -0.252 4.388 4.640 0.001 0.000 0.196 31 D C 1.909 178.282 176.300 0.121 0.000 0.992 31 D CA 1.455 55.516 54.000 0.101 0.000 0.833 31 D CB -0.394 40.456 40.800 0.083 0.000 0.954 31 D HN 0.382 nan 8.370 nan 0.000 0.455 32 Y N 1.165 121.490 120.300 0.041 0.000 2.145 32 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 32 Y C 2.413 178.349 175.900 0.061 0.000 1.145 32 Y CA 1.539 59.664 58.100 0.043 0.000 1.148 32 Y CB -0.374 38.109 38.460 0.039 0.000 0.981 32 Y HN -0.138 nan 8.280 nan 0.000 0.507 33 M N -0.483 119.144 119.600 0.044 0.000 2.149 33 M HA -0.226 4.255 4.480 0.001 0.000 0.261 33 M C 2.161 178.428 176.300 -0.056 0.000 1.064 33 M CA 1.887 57.166 55.300 -0.035 0.000 1.102 33 M CB -0.444 32.230 32.600 0.125 0.000 1.369 33 M HN 0.324 nan 8.290 nan 0.000 0.408 34 I N -0.063 120.506 120.570 -0.002 0.000 2.252 34 I HA -0.251 3.919 4.170 0.001 0.000 0.245 34 I C 2.511 178.611 176.117 -0.029 0.000 1.102 34 I CA 1.467 62.769 61.300 0.003 0.000 1.385 34 I CB -0.374 37.645 38.000 0.032 0.000 1.064 34 I HN 0.336 nan 8.210 nan 0.000 0.414 35 S N 0.280 115.946 115.700 -0.057 0.000 2.447 35 S HA -0.112 4.359 4.470 0.001 0.000 0.233 35 S C 1.699 176.234 174.600 -0.107 0.000 1.006 35 S CA 0.733 58.894 58.200 -0.065 0.000 0.957 35 S CB -0.304 62.868 63.200 -0.048 0.000 0.773 35 S HN 0.415 nan 8.310 nan 0.000 0.507 36 K N 0.690 120.977 120.400 -0.189 0.000 2.437 36 K HA 0.218 4.538 4.320 0.001 0.000 0.198 36 K C -0.483 176.064 176.600 -0.088 0.000 1.024 36 K CA -0.174 56.006 56.287 -0.178 0.000 1.148 36 K CB 0.085 32.389 32.500 -0.326 0.000 0.860 36 K HN 0.109 nan 8.250 nan 0.000 0.515 37 K N 0.962 121.335 120.400 -0.045 0.000 3.077 37 K HA -0.173 4.147 4.320 0.001 0.000 0.264 37 K C -0.607 176.016 176.600 0.038 0.000 1.008 37 K CA 0.477 56.768 56.287 0.008 0.000 0.740 37 K CB -1.702 30.809 32.500 0.019 0.000 1.273 37 K HN 0.216 nan 8.250 nan 0.000 0.477 38 L N 0.027 121.264 121.223 0.023 0.000 2.375 38 L HA 0.534 4.874 4.340 0.001 0.000 0.271 38 L C 0.916 177.833 176.870 0.078 0.000 1.107 38 L CA -0.840 54.036 54.840 0.061 0.000 0.806 38 L CB 1.157 43.238 42.059 0.036 0.000 1.146 38 L HN 0.244 nan 8.230 nan 0.000 0.447 39 A N 3.892 126.779 122.820 0.112 0.000 2.366 39 A HA 0.606 4.926 4.320 0.001 0.000 0.272 39 A C -0.337 177.198 177.584 -0.082 0.000 1.135 39 A CA -0.281 51.720 52.037 -0.059 0.000 0.804 39 A CB 0.001 18.908 19.000 -0.156 0.000 1.064 39 A HN 0.621 nan 8.150 nan 0.000 0.499 40 I N 2.286 122.771 120.570 -0.142 0.000 2.378 40 I HA 0.538 4.708 4.170 0.001 0.000 0.291 40 I C 0.735 176.786 176.117 -0.109 0.000 0.992 40 I CA -0.263 60.997 61.300 -0.068 0.000 1.154 40 I CB 2.068 40.062 38.000 -0.009 0.000 1.315 40 I HN 0.703 nan 8.210 nan 0.000 0.448 41 G N 6.525 115.281 108.800 -0.073 0.000 2.481 41 G HA2 0.804 4.764 3.960 0.001 0.000 0.315 41 G HA3 0.804 4.764 3.960 0.001 0.000 0.315 41 G C -1.062 173.829 174.900 -0.014 0.000 1.231 41 G CA -0.507 44.560 45.100 -0.054 0.000 0.968 41 G HN 0.469 nan 8.290 nan 0.000 0.482 42 I N 0.981 121.590 120.570 0.065 0.000 2.436 42 I HA 0.389 4.559 4.170 0.001 0.000 0.289 42 I C -0.393 175.843 176.117 0.199 0.000 1.010 42 I CA -0.460 60.900 61.300 0.100 0.000 1.098 42 I CB 2.160 40.252 38.000 0.153 0.000 1.266 42 I HN 0.421 nan 8.210 nan 0.000 0.434 43 E N 5.511 125.820 120.200 0.182 0.000 2.336 43 E HA 0.596 4.947 4.350 0.001 0.000 0.267 43 E C -1.765 175.149 176.600 0.523 0.000 0.906 43 E CA -0.841 55.726 56.400 0.278 0.000 0.781 43 E CB 3.067 32.855 29.700 0.146 0.000 1.261 43 E HN 0.492 nan 8.360 nan 0.000 0.436 44 Y N -1.874 118.708 120.300 0.470 0.000 2.571 44 Y HA 0.783 5.333 4.550 0.001 0.000 0.341 44 Y C -0.897 175.162 175.900 0.265 0.000 1.076 44 Y CA -0.840 57.508 58.100 0.415 0.000 1.029 44 Y CB 1.652 40.184 38.460 0.120 0.000 1.308 44 Y HN 0.489 nan 8.280 nan 0.000 0.461 45 T N -0.684 113.971 114.554 0.169 0.000 2.786 45 T HA 0.319 4.670 4.350 0.001 0.000 0.316 45 T C -1.099 173.642 174.700 0.068 0.000 1.503 45 T CA -0.953 61.139 62.100 -0.013 0.000 1.019 45 T CB 1.350 69.819 68.868 -0.665 0.000 1.415 45 T HN 0.906 nan 8.240 nan 0.000 0.496 46 N N -0.877 117.810 118.700 -0.021 0.000 2.351 46 N HA 0.280 5.020 4.740 0.001 0.000 0.254 46 N C -1.058 174.447 175.510 -0.009 0.000 1.241 46 N CA -0.408 52.627 53.050 -0.024 0.000 0.883 46 N CB 0.538 38.851 38.487 -0.291 0.000 1.202 46 N HN 0.708 nan 8.380 nan 0.000 0.512 47 D N 0.903 121.216 120.400 -0.145 0.000 2.378 47 D HA 0.194 4.834 4.640 0.001 0.000 0.265 47 D C -0.368 175.797 176.300 -0.225 0.000 1.229 47 D CA -0.676 53.223 54.000 -0.168 0.000 0.914 47 D CB 0.360 41.067 40.800 -0.155 0.000 1.140 47 D HN 0.196 nan 8.370 nan 0.000 0.516 48 I N 0.852 121.300 120.570 -0.204 0.000 3.525 48 I HA 0.226 4.396 4.170 0.001 0.000 0.311 48 I C 0.695 176.892 176.117 0.133 0.000 1.329 48 I CA -0.651 60.532 61.300 -0.195 0.000 1.382 48 I CB -0.905 36.825 38.000 -0.450 0.000 1.328 48 I HN 0.338 nan 8.210 nan 0.000 0.493 49 H N 4.485 123.588 119.070 0.056 0.000 2.764 49 H HA 0.151 4.708 4.556 0.000 0.000 0.341 49 H C -1.436 173.919 175.328 0.045 0.000 1.072 49 H CA -1.336 54.792 56.048 0.134 0.000 1.444 49 H CB 1.636 31.405 29.762 0.013 0.000 1.458 49 H HN 0.096 nan 8.280 nan 0.000 0.572 50 P HA -0.174 nan 4.420 nan 0.000 0.217 50 P C 0.507 177.804 177.300 -0.005 0.000 1.151 50 P CA 1.295 64.311 63.100 -0.140 0.000 0.849 50 P CB 0.370 31.890 31.700 -0.301 0.000 0.787 65 A N 1.510 124.277 122.820 -0.088 0.000 2.015 65 A HA 0.049 4.369 4.320 0.001 0.000 0.219 65 A C -0.152 177.135 177.584 -0.495 0.000 1.163 65 A CA 1.246 53.055 52.037 -0.380 0.000 0.646 65 A CB -0.258 18.316 19.000 -0.709 0.000 0.806 65 A HN 0.486 nan 8.150 nan 0.000 0.448 66 Y N -1.286 119.135 120.300 0.200 0.000 2.555 66 Y HA 0.413 4.963 4.550 0.000 0.000 0.326 66 Y C -0.585 175.475 175.900 0.267 0.000 0.984 66 Y CA -1.760 56.448 58.100 0.179 0.000 1.298 66 Y CB 0.080 38.593 38.460 0.088 0.000 1.094 66 Y HN 0.269 nan 8.280 nan 0.000 0.500 67 W N 1.963 123.303 121.300 0.066 0.000 2.129 67 W HA 0.325 4.985 4.660 0.000 0.000 0.349 67 W C 0.407 176.879 176.519 -0.078 0.000 1.279 67 W CA -0.962 56.381 57.345 -0.004 0.000 1.306 67 W CB 0.581 30.038 29.460 -0.006 0.000 1.140 67 W HN 0.304 nan 8.180 nan 0.000 0.613 68 E N 1.630 121.782 120.200 -0.079 0.000 2.360 68 E HA 0.171 4.522 4.350 0.001 0.000 0.269 68 E C -0.135 176.311 176.600 -0.256 0.000 1.022 68 E CA -0.251 55.957 56.400 -0.320 0.000 0.887 68 E CB 0.370 29.587 29.700 -0.806 0.000 0.990 68 E HN 0.241 nan 8.360 nan 0.000 0.426 69 I N 1.646 122.184 120.570 -0.053 0.000 2.428 69 I HA 0.132 4.302 4.170 0.001 0.000 0.289 69 I C 0.516 176.769 176.117 0.225 0.000 1.019 69 I CA -0.558 60.791 61.300 0.081 0.000 1.351 69 I CB 0.830 38.859 38.000 0.049 0.000 1.412 69 I HN 0.331 nan 8.210 nan 0.000 0.513 70 W N 8.253 129.651 121.300 0.164 0.000 2.360 70 W HA 0.420 5.080 4.660 0.000 0.000 0.344 70 W C 0.528 177.095 176.519 0.079 0.000 1.025 70 W CA 0.409 57.873 57.345 0.199 0.000 1.480 70 W CB 0.316 29.886 29.460 0.183 0.000 1.350 70 W HN 0.904 nan 8.180 nan 0.000 0.382 71 G N 3.537 112.193 108.800 -0.240 0.000 2.509 71 G HA2 -0.324 3.636 3.960 0.001 0.000 0.259 71 G HA3 -0.324 3.636 3.960 0.001 0.000 0.259 71 G C -1.637 173.214 174.900 -0.081 0.000 1.169 71 G CA 0.003 44.960 45.100 -0.238 0.000 0.953 71 G HN 0.559 nan 8.290 nan 0.000 0.563 72 L N 2.857 124.046 121.223 -0.057 0.000 2.362 72 L HA 0.657 4.997 4.340 0.001 0.000 0.271 72 L C -1.655 175.185 176.870 -0.050 0.000 1.002 72 L CA -1.671 53.158 54.840 -0.018 0.000 0.818 72 L CB 1.692 43.765 42.059 0.023 0.000 1.298 72 L HN 0.603 nan 8.230 nan 0.000 0.420 73 P HA 0.019 nan 4.420 nan 0.000 0.262 73 P C -0.923 176.102 177.300 -0.459 0.000 1.182 73 P CA -0.256 62.636 63.100 -0.347 0.000 0.761 73 P CB 0.330 31.695 31.700 -0.559 0.000 0.795 74 L N 3.940 124.984 121.223 -0.297 0.000 2.385 74 L HA 0.139 4.479 4.340 0.001 0.000 0.281 74 L C 1.480 178.190 176.870 -0.266 0.000 1.106 74 L CA 0.452 55.199 54.840 -0.155 0.000 0.856 74 L CB -0.650 41.388 42.059 -0.035 0.000 1.186 74 L HN 0.300 nan 8.230 nan 0.000 0.453 75 F N 0.176 120.145 119.950 0.031 0.000 2.148 75 F HA 0.049 4.576 4.527 0.000 0.000 0.285 75 F C 1.076 176.897 175.800 0.036 0.000 1.092 75 F CA 0.725 58.744 58.000 0.032 0.000 1.218 75 F CB 0.183 39.193 39.000 0.018 0.000 1.059 75 F HN 0.413 nan 8.300 nan 0.000 0.490 76 D N 1.346 121.881 120.400 0.225 0.000 2.467 76 D HA 0.289 4.929 4.640 0.001 0.000 0.220 76 D C -0.889 175.466 176.300 0.093 0.000 1.103 76 D CA 0.199 54.280 54.000 0.135 0.000 0.886 76 D CB 1.740 42.604 40.800 0.106 0.000 1.025 76 D HN -0.170 nan 8.370 nan 0.000 0.514 77 V N 2.185 122.144 119.914 0.074 0.000 2.394 77 V HA 0.192 4.313 4.120 0.001 0.000 0.282 77 V C 1.147 177.271 176.094 0.050 0.000 1.031 77 V CA -0.311 62.025 62.300 0.059 0.000 0.881 77 V CB 1.691 33.546 31.823 0.053 0.000 0.982 77 V HN 0.490 nan 8.190 nan 0.000 0.451 78 T N 1.538 116.119 114.554 0.045 0.000 3.038 78 T HA 0.081 4.431 4.350 0.001 0.000 0.244 78 T C 0.318 175.040 174.700 0.037 0.000 1.016 78 T CA 0.211 62.333 62.100 0.037 0.000 1.098 78 T CB 0.132 69.018 68.868 0.031 0.000 0.954 78 T HN 0.689 nan 8.240 nan 0.000 0.469 79 D N 2.439 122.863 120.400 0.039 0.000 2.349 79 D HA 0.281 4.921 4.640 0.001 0.000 0.232 79 D C -1.508 174.824 176.300 0.053 0.000 1.071 79 D CA -2.598 51.426 54.000 0.040 0.000 0.832 79 D CB 1.779 42.597 40.800 0.030 0.000 1.086 79 D HN -0.080 nan 8.370 nan 0.000 0.504 80 P HA -0.212 nan 4.420 nan 0.000 0.217 80 P C 1.061 178.410 177.300 0.082 0.000 1.148 80 P CA 0.921 64.064 63.100 0.072 0.000 0.828 80 P CB 0.172 31.914 31.700 0.070 0.000 0.783 81 A N 0.512 123.375 122.820 0.072 0.000 2.024 81 A HA -0.065 4.255 4.320 0.001 0.000 0.220 81 A C 2.492 180.148 177.584 0.120 0.000 1.164 81 A CA 1.980 54.068 52.037 0.085 0.000 0.643 81 A CB -1.365 17.669 19.000 0.057 0.000 0.806 81 A HN 0.263 nan 8.150 nan 0.000 0.451 82 A N -0.532 122.348 122.820 0.101 0.000 1.902 82 A HA 0.010 4.330 4.320 0.001 0.000 0.217 82 A C 2.208 179.905 177.584 0.189 0.000 1.181 82 A CA 1.803 53.918 52.037 0.130 0.000 0.623 82 A CB -0.805 18.247 19.000 0.087 0.000 0.818 82 A HN 0.399 nan 8.150 nan 0.000 0.443 83 V N 0.033 120.031 119.914 0.139 0.000 2.379 83 V HA -0.170 3.950 4.120 0.001 0.000 0.245 83 V C 2.477 178.647 176.094 0.126 0.000 1.044 83 V CA 1.327 63.703 62.300 0.126 0.000 1.036 83 V CB -0.732 31.151 31.823 0.100 0.000 0.664 83 V HN 0.457 nan 8.190 nan 0.000 0.453 84 L N -0.680 120.620 121.223 0.128 0.000 2.042 84 L HA -0.201 4.139 4.340 0.001 0.000 0.210 84 L C 2.348 179.288 176.870 0.116 0.000 1.076 84 L CA 2.200 57.105 54.840 0.108 0.000 0.749 84 L CB -1.342 40.782 42.059 0.108 0.000 0.893 84 L HN 0.408 nan 8.230 nan 0.000 0.432 85 F N 1.198 121.171 119.950 0.038 0.000 2.095 85 F HA -0.227 4.300 4.527 0.001 0.000 0.298 85 F C 2.526 178.359 175.800 0.056 0.000 1.104 85 F CA 1.648 59.673 58.000 0.041 0.000 1.232 85 F CB -0.056 38.974 39.000 0.049 0.000 0.987 85 F HN 0.119 nan 8.300 nan 0.000 0.475 86 E N 0.479 120.726 120.200 0.079 0.000 2.150 86 E HA -0.148 4.202 4.350 0.001 0.000 0.193 86 E C 2.468 179.002 176.600 -0.111 0.000 0.985 86 E CA 1.291 57.721 56.400 0.049 0.000 0.814 86 E CB -0.464 29.380 29.700 0.240 0.000 0.752 86 E HN 0.513 nan 8.360 nan 0.000 0.466 87 I N 1.132 121.643 120.570 -0.099 0.000 2.179 87 I HA -0.297 3.873 4.170 0.001 0.000 0.242 87 I C 1.872 177.839 176.117 -0.251 0.000 1.088 87 I CA 1.187 62.387 61.300 -0.168 0.000 1.357 87 I CB -0.314 37.645 38.000 -0.068 0.000 1.051 87 I HN 0.089 nan 8.210 nan 0.000 0.409 88 N N 0.526 119.098 118.700 -0.214 0.000 2.244 88 N HA -0.112 4.629 4.740 0.001 0.000 0.183 88 N C 1.930 177.239 175.510 -0.334 0.000 1.016 88 N CA 1.031 53.942 53.050 -0.232 0.000 0.866 88 N CB -0.129 38.261 38.487 -0.162 0.000 0.980 88 N HN 0.326 nan 8.380 nan 0.000 0.430 89 A N 0.246 122.803 122.820 -0.438 0.000 1.902 89 A HA -0.177 4.143 4.320 0.001 0.000 0.217 89 A C 2.466 179.717 177.584 -0.555 0.000 1.181 89 A CA 1.052 52.850 52.037 -0.399 0.000 0.623 89 A CB -1.160 17.668 19.000 -0.287 0.000 0.818 89 A HN 0.532 nan 8.150 nan 0.000 0.443 90 C N -0.450 118.278 119.300 -0.954 0.000 2.432 90 C HA -0.069 4.391 4.460 0.001 0.000 0.277 90 C C 2.883 177.364 174.990 -0.848 0.000 1.249 90 C CA 1.270 59.345 59.018 -1.572 0.000 1.725 90 C CB -1.321 25.497 27.740 -1.537 0.000 2.028 90 C HN 0.649 nan 8.230 nan 0.000 0.477 91 R N 0.315 120.501 120.500 -0.523 0.000 2.105 91 R HA -0.133 4.208 4.340 0.001 0.000 0.239 91 R C 2.492 178.627 176.300 -0.275 0.000 1.135 91 R CA 1.348 57.251 56.100 -0.328 0.000 0.967 91 R CB -0.336 29.831 30.300 -0.222 0.000 0.861 91 R HN 0.479 nan 8.270 nan 0.000 0.442 92 K N 0.549 120.782 120.400 -0.278 0.000 2.057 92 K HA -0.042 4.279 4.320 0.001 0.000 0.206 92 K C 1.834 178.319 176.600 -0.191 0.000 1.050 92 K CA 1.530 57.703 56.287 -0.191 0.000 0.935 92 K CB -0.018 32.384 32.500 -0.164 0.000 0.715 92 K HN 0.169 nan 8.250 nan 0.000 0.439 93 A N 0.792 123.445 122.820 -0.278 0.000 2.072 93 A HA 0.019 4.340 4.320 0.001 0.000 0.216 93 A C 0.879 178.282 177.584 -0.302 0.000 1.156 93 A CA 0.597 52.498 52.037 -0.227 0.000 0.701 93 A CB 0.163 19.073 19.000 -0.150 0.000 0.816 93 A HN 0.092 nan 8.150 nan 0.000 0.458 94 R N -0.004 120.238 120.500 -0.431 0.000 2.738 94 R HA 0.316 4.656 4.340 0.001 0.000 0.280 94 R C 0.290 176.519 176.300 -0.119 0.000 1.456 94 R CA 0.188 56.020 56.100 -0.447 0.000 1.612 94 R CB -0.255 29.423 30.300 -1.037 0.000 1.286 94 R HN 0.343 nan 8.270 nan 0.000 0.660 95 S N 1.372 117.050 115.700 -0.036 0.000 2.399 95 S HA -0.126 4.344 4.470 0.001 0.000 0.231 95 S C 1.170 175.770 174.600 0.000 0.000 1.022 95 S CA 1.174 59.354 58.200 -0.033 0.000 0.983 95 S CB -0.052 63.127 63.200 -0.035 0.000 0.803 95 S HN 0.535 nan 8.310 nan 0.000 0.480 96 N N 0.376 119.138 118.700 0.103 0.000 2.671 96 N HA 0.303 5.044 4.740 0.001 0.000 0.303 96 N C -1.036 174.393 175.510 -0.134 0.000 1.351 96 N CA -0.244 52.788 53.050 -0.030 0.000 0.991 96 N CB -0.355 38.140 38.487 0.013 0.000 1.307 96 N HN 0.152 nan 8.380 nan 0.000 0.512 97 F N -0.250 119.564 119.950 -0.226 0.000 2.620 97 F HA 0.432 4.960 4.527 0.000 0.000 0.320 97 F C -0.366 175.269 175.800 -0.275 0.000 1.069 97 F CA -1.135 56.766 58.000 -0.166 0.000 0.953 97 F CB 1.147 40.138 39.000 -0.016 0.000 1.322 97 F HN -0.131 nan 8.300 nan 0.000 0.479 98 Y N 2.413 122.733 120.300 0.032 0.000 2.316 98 Y HA 0.567 5.117 4.550 0.001 0.000 0.331 98 Y C -0.056 176.016 175.900 0.286 0.000 1.083 98 Y CA -0.094 58.039 58.100 0.055 0.000 1.206 98 Y CB 0.743 39.151 38.460 -0.086 0.000 1.195 98 Y HN 0.187 nan 8.280 nan 0.000 0.497 99 I N 4.875 125.682 120.570 0.395 0.000 2.509 99 I HA 0.447 4.618 4.170 0.001 0.000 0.293 99 I C -0.915 175.370 176.117 0.281 0.000 1.020 99 I CA -1.047 60.463 61.300 0.350 0.000 1.088 99 I CB 2.122 40.174 38.000 0.088 0.000 1.267 99 I HN 0.510 nan 8.210 nan 0.000 0.430 100 K N 4.497 124.998 120.400 0.168 0.000 2.435 100 K HA 0.811 5.131 4.320 0.001 0.000 0.251 100 K C -1.798 174.665 176.600 -0.228 0.000 0.954 100 K CA -0.821 55.404 56.287 -0.103 0.000 0.820 100 K CB 2.605 34.924 32.500 -0.302 0.000 1.292 100 K HN 0.293 nan 8.250 nan 0.000 0.436 101 V N 1.962 121.585 119.914 -0.485 0.000 2.459 101 V HA 0.403 4.523 4.120 0.001 0.000 0.295 101 V C -0.724 175.130 176.094 -0.400 0.000 1.029 101 V CA -0.805 61.211 62.300 -0.473 0.000 0.874 101 V CB 1.650 33.044 31.823 -0.715 0.000 0.985 101 V HN 0.603 nan 8.190 nan 0.000 0.438 102 V N 3.072 122.874 119.914 -0.186 0.000 2.604 102 V HA 0.831 4.951 4.120 0.001 0.000 0.305 102 V C 0.445 176.544 176.094 0.008 0.000 1.043 102 V CA -0.335 61.915 62.300 -0.084 0.000 0.888 102 V CB 2.133 33.909 31.823 -0.079 0.000 0.995 102 V HN 0.979 nan 8.190 nan 0.000 0.429 103 G N 2.872 111.717 108.800 0.074 0.000 2.557 103 G HA2 0.630 4.590 3.960 0.001 0.000 0.310 103 G HA3 0.630 4.590 3.960 0.001 0.000 0.310 103 G C -1.544 173.438 174.900 0.137 0.000 1.328 103 G CA -0.350 44.815 45.100 0.108 0.000 0.945 103 G HN 0.455 nan 8.290 nan 0.000 0.494 104 F N 2.594 122.540 119.950 -0.007 0.000 2.480 104 F HA 0.722 5.250 4.527 0.000 0.000 0.329 104 F C 0.184 176.000 175.800 0.027 0.000 1.091 104 F CA -0.807 57.199 58.000 0.010 0.000 0.972 104 F CB 2.516 41.523 39.000 0.012 0.000 1.150 104 F HN 0.401 nan 8.300 nan 0.000 0.467 105 S N 3.113 118.565 115.700 -0.412 0.000 2.498 105 S HA 0.407 4.877 4.470 0.001 0.000 0.317 105 S C -0.829 173.597 174.600 -0.290 0.000 1.090 105 S CA -0.665 57.412 58.200 -0.206 0.000 1.089 105 S CB 0.701 63.791 63.200 -0.183 0.000 0.997 105 S HN 0.613 nan 8.310 nan 0.000 0.470 106 S N 4.423 120.158 115.700 0.059 0.000 3.919 106 S HA 0.224 4.694 4.470 0.001 0.000 0.245 106 S C 1.757 176.384 174.600 0.044 0.000 1.344 106 S CA -0.126 58.165 58.200 0.152 0.000 0.896 106 S CB -0.158 63.192 63.200 0.249 0.000 1.557 106 S HN 1.074 nan 8.310 nan 0.000 0.468 107 G N 2.338 111.125 108.800 -0.021 0.000 5.415 107 G HA2 -0.348 3.613 3.960 0.001 0.000 0.225 107 G HA3 -0.348 3.613 3.960 0.001 0.000 0.225 107 G C 0.821 175.696 174.900 -0.041 0.000 1.015 107 G CA 1.790 46.875 45.100 -0.024 0.000 0.544 107 G HN 0.618 nan 8.290 nan 0.000 0.911 108 I N -1.079 119.452 120.570 -0.065 0.000 3.325 108 I HA 0.211 4.382 4.170 0.001 0.000 0.237 108 I C 1.290 177.318 176.117 -0.148 0.000 1.068 108 I CA 0.453 61.688 61.300 -0.109 0.000 1.511 108 I CB -0.499 37.417 38.000 -0.140 0.000 1.409 108 I HN 0.196 nan 8.210 nan 0.000 0.464 109 E N 1.158 121.235 120.200 -0.205 0.000 2.199 109 E HA -0.205 4.145 4.350 0.001 0.000 0.208 109 E C -0.192 176.172 176.600 -0.393 0.000 1.310 109 E CA 0.492 56.751 56.400 -0.235 0.000 0.709 109 E CB -1.027 28.684 29.700 0.018 0.000 1.127 109 E HN 0.347 nan 8.360 nan 0.000 0.354 110 S N -1.443 113.767 115.700 -0.818 0.000 2.672 110 S HA 0.412 4.882 4.470 0.001 0.000 0.271 110 S C -0.651 173.580 174.600 -0.615 0.000 1.171 110 S CA -0.507 57.376 58.200 -0.529 0.000 0.817 110 S CB 1.917 65.006 63.200 -0.185 0.000 1.150 110 S HN 0.077 nan 8.310 nan 0.000 0.478 111 T N 2.462 116.926 114.554 -0.150 0.000 2.851 111 T HA 0.363 4.714 4.350 0.001 0.000 0.298 111 T C 1.109 175.765 174.700 -0.074 0.000 0.977 111 T CA 0.111 62.191 62.100 -0.034 0.000 1.126 111 T CB 0.009 68.899 68.868 0.038 0.000 0.916 111 T HN 0.576 nan 8.240 nan 0.000 0.529 112 I N 0.874 121.419 120.570 -0.041 0.000 4.154 112 I HA 0.595 4.765 4.170 0.001 0.000 0.334 112 I C 0.122 176.268 176.117 0.049 0.000 1.371 112 I CA -0.121 61.172 61.300 -0.012 0.000 1.110 112 I CB 0.467 38.461 38.000 -0.010 0.000 1.085 112 I HN 0.427 nan 8.210 nan 0.000 0.398 113 I N 0.177 120.792 120.570 0.076 0.000 2.787 113 I HA 0.540 4.710 4.170 0.001 0.000 0.294 113 I C -1.643 174.540 176.117 0.109 0.000 1.365 113 I CA -0.356 61.018 61.300 0.123 0.000 1.029 113 I CB 2.329 40.496 38.000 0.278 0.000 1.313 113 I HN -0.000 nan 8.210 nan 0.000 0.431 114 S N 6.828 122.582 115.700 0.090 0.000 2.689 114 S HA 0.725 5.195 4.470 0.001 0.000 0.274 114 S C -1.465 173.178 174.600 0.071 0.000 1.176 114 S CA -0.460 57.732 58.200 -0.014 0.000 1.014 114 S CB 0.727 63.856 63.200 -0.119 0.000 1.071 114 S HN 0.515 nan 8.310 nan 0.000 0.478 115 F N 3.142 123.070 119.950 -0.037 0.000 2.601 115 F HA 0.718 5.245 4.527 0.000 0.000 0.309 115 F C -0.955 174.891 175.800 0.076 0.000 1.089 115 F CA -1.445 56.571 58.000 0.027 0.000 0.940 115 F CB 0.646 39.746 39.000 0.167 0.000 1.273 115 F HN 0.212 nan 8.300 nan 0.000 0.450 116 I N 3.617 124.335 120.570 0.247 0.000 2.471 116 I HA 0.147 4.317 4.170 0.001 0.000 0.286 116 I C 1.016 177.270 176.117 0.229 0.000 1.079 116 I CA -0.385 61.042 61.300 0.211 0.000 1.398 116 I CB 1.273 39.441 38.000 0.281 0.000 1.403 116 I HN 0.838 nan 8.210 nan 0.000 0.530 117 V N 2.400 122.389 119.914 0.125 0.000 3.528 117 V HA 0.410 4.530 4.120 0.001 0.000 0.294 117 V C 0.427 176.554 176.094 0.054 0.000 1.404 117 V CA -0.136 62.229 62.300 0.109 0.000 1.065 117 V CB -0.039 31.808 31.823 0.040 0.000 0.904 117 V HN 0.866 nan 8.190 nan 0.000 0.435 118 N N 1.067 119.798 118.700 0.051 0.000 2.516 118 N HA 0.438 5.178 4.740 0.001 0.000 0.268 118 N C -1.674 173.769 175.510 -0.112 0.000 1.096 118 N CA -0.436 52.594 53.050 -0.033 0.000 0.954 118 N CB 2.730 41.178 38.487 -0.064 0.000 1.676 118 N HN 0.333 nan 8.380 nan 0.000 0.490 119 R N 1.967 122.324 120.500 -0.238 0.000 2.686 119 R HA 0.520 4.860 4.340 0.001 0.000 0.283 119 R C -2.315 173.680 176.300 -0.507 0.000 0.978 119 R CA -1.427 54.346 56.100 -0.544 0.000 0.897 119 R CB 2.319 32.440 30.300 -0.299 0.000 1.192 119 R HN 0.433 nan 8.270 nan 0.000 0.457 120 P HA 0.004 nan 4.420 nan 0.000 0.270 120 P C -0.302 176.845 177.300 -0.254 0.000 1.223 120 P CA -0.144 62.669 63.100 -0.478 0.000 0.785 120 P CB 0.906 32.143 31.700 -0.771 0.000 0.923 121 K N -0.503 119.834 120.400 -0.105 0.000 2.211 121 K HA -0.128 4.192 4.320 0.001 0.000 0.204 121 K C 1.103 177.750 176.600 0.079 0.000 1.047 121 K CA 1.233 57.511 56.287 -0.014 0.000 0.935 121 K CB -0.150 32.358 32.500 0.014 0.000 0.728 121 K HN 0.594 nan 8.250 nan 0.000 0.452 122 H N -0.065 119.002 119.070 -0.005 0.000 2.966 122 H HA 0.152 4.709 4.556 0.001 0.000 0.347 122 H C -1.785 173.616 175.328 0.123 0.000 1.048 122 H CA -0.535 55.538 56.048 0.042 0.000 1.295 122 H CB 1.954 31.742 29.762 0.044 0.000 1.744 122 H HN -0.138 nan 8.280 nan 0.000 0.513 123 E N 6.122 126.106 120.200 -0.360 0.000 2.081 123 E HA 0.307 4.658 4.350 0.001 0.000 0.276 123 E C -2.046 174.331 176.600 -0.371 0.000 0.950 123 E CA -2.408 53.892 56.400 -0.166 0.000 0.776 123 E CB 1.710 31.416 29.700 0.011 0.000 1.094 123 E HN 0.443 nan 8.360 nan 0.000 0.402 124 P HA 0.047 nan 4.420 nan 0.000 0.215 124 P C 0.075 177.405 177.300 0.051 0.000 1.153 124 P CA 1.470 64.530 63.100 -0.067 0.000 0.853 124 P CB 0.134 31.855 31.700 0.036 0.000 0.788 125 G N -2.424 106.377 108.800 0.002 0.000 2.384 125 G HA2 -0.016 3.944 3.960 0.001 0.000 0.204 125 G HA3 -0.016 3.944 3.960 0.001 0.000 0.204 125 G C -1.317 173.462 174.900 -0.202 0.000 1.237 125 G CA -0.918 44.193 45.100 0.019 0.000 1.060 125 G HN 0.056 nan 8.290 nan 0.000 0.514 126 F N 0.639 120.644 119.950 0.092 0.000 2.577 126 F HA 0.678 5.205 4.527 0.001 0.000 0.318 126 F C 0.234 175.864 175.800 -0.284 0.000 1.065 126 F CA -0.903 56.994 58.000 -0.171 0.000 0.929 126 F CB 2.299 41.236 39.000 -0.105 0.000 1.237 126 F HN 0.581 nan 8.300 nan 0.000 0.468 127 N N 1.641 120.129 118.700 -0.354 0.000 2.473 127 N HA 0.489 5.229 4.740 0.001 0.000 0.291 127 N C -1.802 173.758 175.510 0.085 0.000 1.083 127 N CA -0.397 52.548 53.050 -0.175 0.000 0.951 127 N CB 1.458 39.805 38.487 -0.233 0.000 1.164 127 N HN 0.608 nan 8.380 nan 0.000 0.480 128 L N 3.693 124.997 121.223 0.136 0.000 2.319 128 L HA 0.536 4.876 4.340 0.001 0.000 0.281 128 L C -1.048 175.919 176.870 0.161 0.000 1.005 128 L CA -0.352 54.583 54.840 0.158 0.000 0.828 128 L CB 0.958 43.109 42.059 0.154 0.000 1.227 128 L HN 0.490 nan 8.230 nan 0.000 0.415 129 M N 5.236 124.933 119.600 0.161 0.000 2.238 129 M HA 0.466 4.946 4.480 0.001 0.000 0.350 129 M C -0.475 175.865 176.300 0.068 0.000 1.138 129 M CA -0.189 55.175 55.300 0.106 0.000 1.040 129 M CB 1.451 34.104 32.600 0.088 0.000 1.639 129 M HN 0.493 nan 8.290 nan 0.000 0.451 130 R N 2.095 122.589 120.500 -0.010 0.000 2.352 130 R HA 0.301 4.641 4.340 0.001 0.000 0.304 130 R C -0.485 175.727 176.300 -0.146 0.000 1.104 130 R CA -0.378 55.625 56.100 -0.162 0.000 0.991 130 R CB 1.667 31.907 30.300 -0.100 0.000 1.140 130 R HN 0.630 nan 8.270 nan 0.000 0.540 131 Q N 2.748 122.444 119.800 -0.173 0.000 2.274 131 Q HA 0.119 4.459 4.340 0.001 0.000 0.256 131 Q C -0.707 175.214 176.000 -0.131 0.000 0.927 131 Q CA -0.311 55.425 55.803 -0.112 0.000 0.939 131 Q CB 1.097 29.787 28.738 -0.079 0.000 1.201 131 Q HN 0.434 nan 8.270 nan 0.000 0.426 132 E N 3.426 123.573 120.200 -0.088 0.000 2.290 132 E HA 0.040 4.391 4.350 0.001 0.000 0.277 132 E C -0.903 175.661 176.600 -0.059 0.000 1.035 132 E CA 0.036 56.391 56.400 -0.076 0.000 0.873 132 E CB 1.145 30.816 29.700 -0.050 0.000 1.029 132 E HN 0.598 nan 8.360 nan 0.000 0.419 133 D N 1.750 122.116 120.400 -0.057 0.000 2.574 133 D HA 0.165 4.805 4.640 0.001 0.000 0.210 133 D C -0.707 175.577 176.300 -0.026 0.000 1.277 133 D CA -0.502 53.475 54.000 -0.039 0.000 1.121 133 D CB 0.777 41.552 40.800 -0.041 0.000 1.192 133 D HN 0.086 nan 8.370 nan 0.000 0.602 134 K N 0.470 120.859 120.400 -0.018 0.000 2.350 134 K HA 0.293 4.614 4.320 0.001 0.000 0.279 134 K C 0.488 177.083 176.600 -0.010 0.000 1.027 134 K CA 0.035 56.315 56.287 -0.011 0.000 0.969 134 K CB 0.985 33.481 32.500 -0.006 0.000 0.954 134 K HN 0.416 nan 8.250 nan 0.000 0.474 135 S N 1.835 117.530 115.700 -0.007 0.000 4.150 135 S HA -0.251 4.219 4.470 0.001 0.000 0.541 135 S C 0.894 175.490 174.600 -0.007 0.000 1.860 135 S CA 1.402 59.599 58.200 -0.005 0.000 4.226 135 S CB -0.590 62.609 63.200 -0.001 0.000 0.445 135 S HN 0.731 nan 8.310 nan 0.000 0.470 136 R N 1.766 122.264 120.500 -0.003 0.000 2.468 136 R HA 0.447 4.787 4.340 0.001 0.000 0.280 136 R C -0.102 176.195 176.300 -0.005 0.000 0.963 136 R CA 0.020 56.119 56.100 -0.002 0.000 1.083 136 R CB -0.168 30.136 30.300 0.008 0.000 1.200 136 R HN 0.404 nan 8.270 nan 0.000 0.541 137 S N 1.131 116.825 115.700 -0.010 0.000 2.564 137 S HA 0.397 4.867 4.470 0.001 0.000 0.278 137 S C 0.486 175.049 174.600 -0.062 0.000 1.333 137 S CA -0.103 58.089 58.200 -0.013 0.000 1.048 137 S CB 1.085 64.283 63.200 -0.005 0.000 0.900 137 S HN 0.088 nan 8.310 nan 0.000 0.505 138 I N 2.577 123.081 120.570 -0.111 0.000 2.646 138 I HA 0.405 4.575 4.170 0.001 0.000 0.299 138 I C -0.301 175.620 176.117 -0.328 0.000 1.036 138 I CA -0.926 60.196 61.300 -0.298 0.000 1.074 138 I CB 1.691 39.373 38.000 -0.530 0.000 1.258 138 I HN 0.254 nan 8.210 nan 0.000 0.430 139 K N 5.205 125.424 120.400 -0.302 0.000 2.235 139 K HA 0.468 4.788 4.320 0.001 0.000 0.266 139 K C -1.419 175.047 176.600 -0.223 0.000 0.980 139 K CA -0.566 55.630 56.287 -0.151 0.000 0.849 139 K CB 1.691 34.155 32.500 -0.060 0.000 1.098 139 K HN 0.345 nan 8.250 nan 0.000 0.445 140 Y N 0.136 120.449 120.300 0.021 0.000 2.387 140 Y HA 0.315 4.866 4.550 0.001 0.000 0.336 140 Y C 0.570 176.495 175.900 0.041 0.000 1.067 140 Y CA -0.490 57.627 58.100 0.027 0.000 1.114 140 Y CB 2.052 40.522 38.460 0.017 0.000 1.208 140 Y HN 0.325 nan 8.280 nan 0.000 0.458 141 T N 4.524 119.208 114.554 0.218 0.000 2.840 141 T HA 0.548 4.898 4.350 0.001 0.000 0.287 141 T C -0.561 174.262 174.700 0.205 0.000 0.991 141 T CA -0.541 61.668 62.100 0.181 0.000 0.964 141 T CB 0.536 69.479 68.868 0.126 0.000 0.954 141 T HN 0.372 nan 8.240 nan 0.000 0.438 142 I N 3.441 124.152 120.570 0.234 0.000 2.377 142 I HA 0.404 4.574 4.170 0.001 0.000 0.293 142 I C -0.108 176.237 176.117 0.380 0.000 0.987 142 I CA -0.723 60.700 61.300 0.204 0.000 1.185 142 I CB 1.088 39.065 38.000 -0.038 0.000 1.341 142 I HN 0.538 nan 8.210 nan 0.000 0.455 143 H N 4.950 124.140 119.070 0.201 0.000 2.877 143 H HA 0.303 4.859 4.556 0.001 0.000 0.347 143 H C -0.966 174.318 175.328 -0.073 0.000 1.042 143 H CA -0.641 55.447 56.048 0.067 0.000 1.276 143 H CB 2.084 31.737 29.762 -0.181 0.000 1.681 143 H HN 0.652 nan 8.280 nan 0.000 0.521 144 S N 3.939 119.441 115.700 -0.330 0.000 2.549 144 S HA 0.007 4.478 4.470 0.001 0.000 0.283 144 S C 1.040 175.404 174.600 -0.392 0.000 1.320 144 S CA -0.531 57.307 58.200 -0.603 0.000 1.058 144 S CB 0.583 63.372 63.200 -0.685 0.000 0.882 144 S HN 0.530 nan 8.310 nan 0.000 0.498 145 Y N 1.260 121.488 120.300 -0.120 0.000 2.165 145 Y HA -0.112 4.438 4.550 0.001 0.000 0.286 145 Y C 2.524 178.436 175.900 0.020 0.000 1.155 145 Y CA 1.575 59.749 58.100 0.122 0.000 1.164 145 Y CB -0.381 38.121 38.460 0.070 0.000 0.978 145 Y HN 0.642 nan 8.280 nan 0.000 0.513 146 E N -0.409 119.756 120.200 -0.058 0.000 2.204 146 E HA -0.120 4.231 4.350 0.001 0.000 0.195 146 E C 1.782 178.263 176.600 -0.198 0.000 0.990 146 E CA 1.142 57.394 56.400 -0.247 0.000 0.821 146 E CB -0.356 28.929 29.700 -0.692 0.000 0.750 146 E HN 0.305 nan 8.360 nan 0.000 0.477 147 S N 0.513 116.076 115.700 -0.230 0.000 2.786 147 S HA 0.003 4.474 4.470 0.001 0.000 0.223 147 S C 0.723 175.291 174.600 -0.053 0.000 0.956 147 S CA -0.062 58.018 58.200 -0.201 0.000 0.961 147 S CB -0.234 62.723 63.200 -0.404 0.000 0.784 147 S HN 0.261 nan 8.310 nan 0.000 0.519 148 Y N 1.655 122.019 120.300 0.106 0.000 2.462 148 Y HA 0.286 4.836 4.550 0.000 0.000 0.261 148 Y C 0.826 176.739 175.900 0.021 0.000 1.146 148 Y CA -0.190 57.958 58.100 0.080 0.000 1.283 148 Y CB 0.147 38.654 38.460 0.079 0.000 1.090 148 Y HN 0.082 nan 8.280 nan 0.000 0.526 149 K N 1.613 122.075 120.400 0.104 0.000 2.123 149 K HA 0.285 4.605 4.320 0.001 0.000 0.259 149 K C -2.596 174.007 176.600 0.004 0.000 0.960 149 K CA -2.114 54.193 56.287 0.033 0.000 0.872 149 K CB 0.600 33.084 32.500 -0.027 0.000 1.079 149 K HN -0.188 nan 8.250 nan 0.000 0.440 150 P HA -0.082 nan 4.420 nan 0.000 0.267 150 P C 0.222 177.513 177.300 -0.015 0.000 1.200 150 P CA 0.313 63.416 63.100 0.005 0.000 0.772 150 P CB 0.740 32.449 31.700 0.015 0.000 0.855 151 E N 1.514 121.712 120.200 -0.002 0.000 2.136 151 E HA -0.271 4.079 4.350 0.001 0.000 0.202 151 E C 1.310 177.915 176.600 0.008 0.000 1.019 151 E CA 1.929 58.329 56.400 0.001 0.000 0.819 151 E CB -0.101 29.630 29.700 0.051 0.000 0.739 151 E HN 0.570 nan 8.360 nan 0.000 0.458 152 D N -0.620 119.802 120.400 0.037 0.000 2.371 152 D HA -0.155 4.486 4.640 0.001 0.000 0.221 152 D C 0.727 177.038 176.300 0.018 0.000 0.986 152 D CA 0.739 54.770 54.000 0.051 0.000 0.899 152 D CB -0.048 40.787 40.800 0.058 0.000 0.902 152 D HN 0.312 nan 8.370 nan 0.000 0.530 153 E N -0.188 120.003 120.200 -0.016 0.000 2.603 153 E HA 0.169 4.519 4.350 0.001 0.000 0.211 153 E C -0.097 176.454 176.600 -0.081 0.000 0.995 153 E CA -0.350 56.031 56.400 -0.031 0.000 0.990 153 E CB 0.766 30.454 29.700 -0.021 0.000 1.036 153 E HN 0.135 nan 8.360 nan 0.000 0.475 154 R N 0.855 121.277 120.500 -0.130 0.000 2.297 154 R HA 0.353 4.693 4.340 0.001 0.000 0.308 154 R C -0.831 175.369 176.300 -0.167 0.000 1.029 154 R CA -0.482 55.454 56.100 -0.274 0.000 0.929 154 R CB 0.445 30.529 30.300 -0.361 0.000 1.046 154 R HN -0.037 nan 8.270 nan 0.000 0.461 155 Y N 0.000 120.240 120.300 -0.101 0.000 2.660 155 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 155 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 155 Y CB 0.000 38.365 38.460 -0.158 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758