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 3k1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.318 56.287 0.052 0.000 0.838 1 K CB 0.000 32.532 32.500 0.053 0.000 1.064 2 K N -0.477 119.945 120.400 0.036 0.000 8.140 2 K HA 0.015 4.335 4.320 0.000 0.000 0.969 2 K C -3.104 173.507 176.600 0.018 0.000 1.076 2 K CA -0.681 55.620 56.287 0.023 0.000 0.862 2 K CB 0.449 32.961 32.500 0.020 0.000 1.341 2 K HN 0.623 nan 8.250 nan 0.000 0.589 3 P HA 0.102 nan 4.420 nan 0.000 0.269 3 P C -1.157 176.143 177.300 -0.001 0.000 1.252 3 P CA 0.116 63.213 63.100 -0.005 0.000 0.780 3 P CB 0.478 32.167 31.700 -0.019 0.000 0.829 4 K N 3.215 123.621 120.400 0.010 0.000 2.166 4 K HA 0.526 4.846 4.320 0.000 0.000 0.245 4 K C 0.292 176.912 176.600 0.034 0.000 0.967 4 K CA -1.050 55.254 56.287 0.028 0.000 0.863 4 K CB 1.739 34.270 32.500 0.051 0.000 1.107 4 K HN 0.428 nan 8.250 nan 0.000 0.436 5 L N 2.077 123.341 121.223 0.067 0.000 2.343 5 L HA 0.454 4.794 4.340 0.000 0.000 0.275 5 L C 0.036 177.066 176.870 0.267 0.000 1.056 5 L CA -0.861 54.078 54.840 0.167 0.000 0.804 5 L CB 0.525 42.681 42.059 0.162 0.000 1.203 5 L HN 0.271 nan 8.230 nan 0.000 0.440 6 L N 3.277 124.691 121.223 0.318 0.000 2.301 6 L HA 0.317 4.657 4.340 0.000 0.000 0.278 6 L C -0.861 176.302 176.870 0.488 0.000 1.022 6 L CA -0.512 54.529 54.840 0.334 0.000 0.854 6 L CB 0.870 42.990 42.059 0.103 0.000 1.226 6 L HN 0.461 nan 8.230 nan 0.000 0.429 7 Y N 3.666 124.107 120.300 0.235 0.000 2.365 7 Y HA 0.182 4.732 4.550 0.000 0.000 0.340 7 Y C 0.127 175.996 175.900 -0.052 0.000 1.016 7 Y CA -0.260 57.784 58.100 -0.093 0.000 1.196 7 Y CB 1.026 39.372 38.460 -0.190 0.000 1.167 7 Y HN 0.575 nan 8.280 nan 0.000 0.509 8 C N 6.121 125.014 119.300 -0.678 0.000 2.373 8 C HA 0.191 4.651 4.460 0.000 0.000 0.354 8 C C 1.809 176.297 174.990 -0.836 0.000 1.249 8 C CA 0.266 58.779 59.018 -0.840 0.000 1.784 8 C CB -0.600 26.722 27.740 -0.697 0.000 2.408 8 C HN 1.086 nan 8.230 nan 0.000 0.542 9 S N 4.030 119.445 115.700 -0.475 0.000 2.440 9 S HA -0.147 4.323 4.470 0.000 0.000 0.238 9 S C 1.810 176.219 174.600 -0.319 0.000 1.010 9 S CA 2.096 60.112 58.200 -0.307 0.000 0.972 9 S CB -0.405 62.574 63.200 -0.369 0.000 0.774 9 S HN 0.925 nan 8.310 nan 0.000 0.501 10 N N 0.910 119.414 118.700 -0.327 0.000 2.092 10 N HA 0.036 4.776 4.740 0.000 0.000 0.189 10 N C 1.415 176.837 175.510 -0.147 0.000 1.040 10 N CA 1.736 54.656 53.050 -0.217 0.000 0.845 10 N CB -0.589 37.784 38.487 -0.191 0.000 1.017 10 N HN 0.406 nan 8.380 nan 0.000 0.426 11 G N -2.527 106.211 108.800 -0.103 0.000 3.596 11 G HA2 0.387 4.347 3.960 0.000 0.000 0.274 11 G HA3 0.387 4.347 3.960 0.000 0.000 0.274 11 G C 0.358 175.084 174.900 -0.289 0.000 1.007 11 G CA 0.130 45.198 45.100 -0.054 0.000 0.825 11 G HN 0.558 nan 8.290 nan 0.000 0.508 12 G N 0.417 108.951 108.800 -0.445 0.000 2.256 12 G HA2 -0.233 3.727 3.960 0.000 0.000 0.272 12 G HA3 -0.233 3.727 3.960 0.000 0.000 0.272 12 G C -0.252 174.180 174.900 -0.780 0.000 1.076 12 G CA 0.049 44.755 45.100 -0.656 0.000 0.882 12 G HN 0.729 nan 8.290 nan 0.000 0.497 13 H N -1.320 117.395 119.070 -0.591 0.000 2.469 13 H HA 0.610 5.166 4.556 0.000 0.000 0.342 13 H C 0.194 175.247 175.328 -0.458 0.000 1.115 13 H CA -0.698 55.148 56.048 -0.336 0.000 1.204 13 H CB 0.790 30.458 29.762 -0.157 0.000 1.492 13 H HN 0.164 nan 8.280 nan 0.000 0.499 14 F N 2.125 122.184 119.950 0.181 0.000 2.484 14 F HA 0.055 4.582 4.527 0.000 0.000 0.360 14 F C 0.361 176.266 175.800 0.175 0.000 1.101 14 F CA -0.595 57.523 58.000 0.197 0.000 1.251 14 F CB 0.313 39.416 39.000 0.170 0.000 1.132 14 F HN 0.318 nan 8.300 nan 0.000 0.570 15 L N 4.761 126.165 121.223 0.302 0.000 2.410 15 L HA 0.295 4.635 4.340 0.000 0.000 0.273 15 L C -0.123 176.820 176.870 0.122 0.000 1.152 15 L CA 0.089 55.030 54.840 0.168 0.000 0.855 15 L CB 0.269 42.319 42.059 -0.014 0.000 1.129 15 L HN 0.665 nan 8.230 nan 0.000 0.463 16 R N 5.459 126.012 120.500 0.089 0.000 2.480 16 R HA 0.574 4.914 4.340 0.000 0.000 0.306 16 R C -1.313 175.012 176.300 0.041 0.000 0.958 16 R CA -0.587 55.568 56.100 0.092 0.000 0.861 16 R CB 0.948 31.317 30.300 0.115 0.000 1.171 16 R HN 0.768 nan 8.270 nan 0.000 0.445 17 I N 6.696 127.290 120.570 0.040 0.000 2.337 17 I HA 0.201 4.371 4.170 0.000 0.000 0.285 17 I C 0.023 176.129 176.117 -0.018 0.000 1.041 17 I CA -0.580 60.720 61.300 0.000 0.000 1.199 17 I CB 1.071 39.058 38.000 -0.021 0.000 1.370 17 I HN 0.457 nan 8.210 nan 0.000 0.470 18 L N 7.890 129.074 121.223 -0.064 0.000 2.467 18 L HA 0.139 4.479 4.340 0.000 0.000 0.270 18 L C -1.115 175.647 176.870 -0.179 0.000 1.205 18 L CA -1.240 53.484 54.840 -0.194 0.000 0.828 18 L CB 0.285 42.261 42.059 -0.138 0.000 1.101 18 L HN 0.342 nan 8.230 nan 0.000 0.479 19 P HA -0.164 nan 4.420 nan 0.000 0.219 19 P C 0.574 177.838 177.300 -0.059 0.000 1.146 19 P CA 0.989 64.008 63.100 -0.136 0.000 0.808 19 P CB -0.061 31.556 31.700 -0.140 0.000 0.779 20 D N -1.518 118.849 120.400 -0.056 0.000 2.363 20 D HA 0.041 4.681 4.640 0.000 0.000 0.226 20 D C 1.407 177.717 176.300 0.017 0.000 1.020 20 D CA 0.720 54.710 54.000 -0.016 0.000 0.892 20 D CB -1.030 39.758 40.800 -0.020 0.000 0.900 20 D HN 0.252 nan 8.370 nan 0.000 0.531 21 G N -0.875 107.940 108.800 0.025 0.000 2.175 21 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 21 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 21 G C 0.336 175.290 174.900 0.090 0.000 0.982 21 G CA 0.221 45.373 45.100 0.087 0.000 0.641 21 G HN 0.463 nan 8.290 nan 0.000 0.527 22 T N 0.898 115.474 114.554 0.036 0.000 2.869 22 T HA 0.504 4.854 4.350 0.000 0.000 0.295 22 T C 0.332 175.042 174.700 0.018 0.000 0.987 22 T CA 0.024 62.143 62.100 0.031 0.000 1.109 22 T CB 1.984 70.854 68.868 0.004 0.000 0.932 22 T HN 0.425 nan 8.240 nan 0.000 0.518 23 V N 5.665 125.593 119.914 0.024 0.000 2.417 23 V HA 0.525 4.646 4.120 0.000 0.000 0.291 23 V C -0.170 175.922 176.094 -0.002 0.000 1.024 23 V CA -0.675 61.626 62.300 0.002 0.000 0.861 23 V CB 1.497 33.313 31.823 -0.012 0.000 0.985 23 V HN 1.054 nan 8.190 nan 0.000 0.436 24 D N 3.388 123.787 120.400 -0.001 0.000 3.158 24 D HA 0.674 5.314 4.640 0.000 0.000 0.314 24 D C -0.148 176.158 176.300 0.010 0.000 1.308 24 D CA -0.295 53.696 54.000 -0.015 0.000 1.001 24 D CB 1.542 42.326 40.800 -0.027 0.000 1.389 24 D HN 0.672 nan 8.370 nan 0.000 0.595 25 G N -1.831 106.955 108.800 -0.024 0.000 2.574 25 G HA2 0.555 4.515 3.960 0.000 0.000 0.299 25 G HA3 0.555 4.515 3.960 0.000 0.000 0.299 25 G C -1.379 173.621 174.900 0.166 0.000 1.298 25 G CA -0.482 44.662 45.100 0.073 0.000 0.952 25 G HN 0.556 nan 8.290 nan 0.000 0.477 26 T N -1.114 113.628 114.554 0.313 0.000 2.896 26 T HA 0.423 4.773 4.350 0.000 0.000 0.297 26 T C 0.808 175.725 174.700 0.361 0.000 1.108 26 T CA -0.663 61.639 62.100 0.337 0.000 1.004 26 T CB 1.650 70.654 68.868 0.227 0.000 1.159 26 T HN 0.402 nan 8.240 nan 0.000 0.499 27 R N 0.876 121.524 120.500 0.247 0.000 2.240 27 R HA 0.100 4.440 4.340 0.000 0.000 0.203 27 R C 0.023 176.485 176.300 0.269 0.000 1.011 27 R CA -0.028 56.199 56.100 0.211 0.000 1.007 27 R CB 0.047 30.374 30.300 0.045 0.000 0.911 27 R HN 0.520 nan 8.270 nan 0.000 0.468 28 D N 1.421 121.937 120.400 0.193 0.000 2.346 28 D HA 0.016 4.656 4.640 0.000 0.000 0.260 28 D C 0.668 176.996 176.300 0.046 0.000 1.252 28 D CA 0.162 54.227 54.000 0.108 0.000 0.895 28 D CB 0.711 41.558 40.800 0.079 0.000 1.097 28 D HN -0.031 nan 8.370 nan 0.000 0.489 29 R N 1.478 121.962 120.500 -0.026 0.000 2.189 29 R HA -0.003 4.337 4.340 0.000 0.000 0.218 29 R C 1.688 177.887 176.300 -0.169 0.000 1.074 29 R CA 0.488 56.465 56.100 -0.205 0.000 0.991 29 R CB 0.214 30.404 30.300 -0.184 0.000 0.883 29 R HN 0.232 nan 8.270 nan 0.000 0.457 30 S N 0.600 116.247 115.700 -0.088 0.000 2.607 30 S HA -0.039 4.431 4.470 0.000 0.000 0.224 30 S C 0.287 174.842 174.600 -0.076 0.000 0.969 30 S CA 0.087 58.241 58.200 -0.077 0.000 0.927 30 S CB -0.169 63.004 63.200 -0.046 0.000 0.772 30 S HN 0.244 nan 8.310 nan 0.000 0.533 31 D N 1.441 121.802 120.400 -0.065 0.000 2.382 31 D HA 0.034 4.674 4.640 0.000 0.000 0.245 31 D C 0.911 177.128 176.300 -0.139 0.000 1.120 31 D CA 0.001 53.970 54.000 -0.052 0.000 0.890 31 D CB 0.813 41.633 40.800 0.034 0.000 1.201 31 D HN 0.093 nan 8.370 nan 0.000 0.433 32 Q N 2.513 122.138 119.800 -0.292 0.000 2.230 32 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 32 Q C 0.989 176.686 176.000 -0.505 0.000 0.963 32 Q CA 1.266 56.782 55.803 -0.477 0.000 0.866 32 Q CB -0.273 28.018 28.738 -0.744 0.000 0.931 32 Q HN 0.636 nan 8.270 nan 0.000 0.452 33 H N 0.014 119.078 119.070 -0.011 0.000 2.529 33 H HA 0.185 4.741 4.556 0.000 0.000 0.277 33 H C 1.748 177.075 175.328 -0.001 0.000 1.004 33 H CA 0.027 56.069 56.048 -0.010 0.000 1.167 33 H CB 0.025 29.786 29.762 -0.002 0.000 1.445 33 H HN 0.265 nan 8.280 nan 0.000 0.554 34 I N -2.143 118.452 120.570 0.042 0.000 3.603 34 I HA 0.106 4.276 4.170 0.000 0.000 0.297 34 I C 0.188 176.310 176.117 0.009 0.000 1.269 34 I CA -0.031 61.303 61.300 0.057 0.000 1.361 34 I CB 0.183 38.233 38.000 0.083 0.000 1.063 34 I HN -0.100 nan 8.210 nan 0.000 0.448 35 Q N 2.637 122.415 119.800 -0.037 0.000 2.263 35 Q HA 0.476 4.817 4.340 0.000 0.000 0.270 35 Q C -0.961 175.018 176.000 -0.035 0.000 1.104 35 Q CA 0.467 56.244 55.803 -0.044 0.000 0.909 35 Q CB 0.772 29.469 28.738 -0.068 0.000 1.214 35 Q HN 0.492 nan 8.270 nan 0.000 0.400 36 L N 2.001 123.209 121.223 -0.025 0.000 2.303 36 L HA 0.575 4.915 4.340 0.000 0.000 0.266 36 L C -0.520 176.336 176.870 -0.022 0.000 1.011 36 L CA -1.208 53.611 54.840 -0.035 0.000 0.818 36 L CB 1.731 43.762 42.059 -0.047 0.000 1.326 36 L HN 0.376 nan 8.230 nan 0.000 0.435 37 Q N 1.516 121.304 119.800 -0.020 0.000 2.325 37 Q HA 0.584 4.924 4.340 0.000 0.000 0.270 37 Q C -1.760 174.272 176.000 0.053 0.000 1.020 37 Q CA -0.353 55.456 55.803 0.011 0.000 0.785 37 Q CB 1.681 30.417 28.738 -0.002 0.000 1.259 37 Q HN 0.411 nan 8.270 nan 0.000 0.452 38 L N 2.303 123.568 121.223 0.069 0.000 2.309 38 L HA 0.631 4.971 4.340 0.000 0.000 0.282 38 L C -0.595 176.357 176.870 0.136 0.000 1.036 38 L CA 0.101 55.008 54.840 0.111 0.000 0.806 38 L CB 2.097 44.219 42.059 0.105 0.000 1.220 38 L HN 0.621 nan 8.230 nan 0.000 0.429 39 S N 1.898 117.710 115.700 0.187 0.000 2.647 39 S HA 0.684 5.154 4.470 0.000 0.000 0.300 39 S C -0.248 174.456 174.600 0.174 0.000 1.129 39 S CA -0.743 57.570 58.200 0.189 0.000 1.029 39 S CB 1.690 65.044 63.200 0.257 0.000 1.007 39 S HN 0.681 nan 8.310 nan 0.000 0.484 40 A N 2.497 125.389 122.820 0.121 0.000 2.444 40 A HA 0.285 4.605 4.320 0.000 0.000 0.287 40 A C 1.133 178.758 177.584 0.069 0.000 1.195 40 A CA -0.257 51.829 52.037 0.083 0.000 0.858 40 A CB -0.166 18.873 19.000 0.066 0.000 1.117 40 A HN 0.965 nan 8.150 nan 0.000 0.521 41 E N 2.878 123.095 120.200 0.029 0.000 2.006 41 E HA -0.062 4.288 4.350 0.000 0.000 0.192 41 E C 0.868 177.471 176.600 0.004 0.000 0.993 41 E CA 1.748 58.158 56.400 0.017 0.000 0.808 41 E CB 0.090 29.735 29.700 -0.092 0.000 0.764 41 E HN 0.651 nan 8.360 nan 0.000 0.449 42 S N -1.295 114.392 115.700 -0.022 0.000 2.753 42 S HA 0.227 4.697 4.470 0.000 0.000 0.302 42 S C 1.336 175.936 174.600 -0.001 0.000 1.104 42 S CA -0.363 57.829 58.200 -0.012 0.000 0.968 42 S CB 1.246 64.429 63.200 -0.028 0.000 1.278 42 S HN 0.119 nan 8.310 nan 0.000 0.549 43 V N 1.470 121.383 119.914 -0.001 0.000 2.215 43 V HA -0.148 3.972 4.120 0.000 0.000 0.246 43 V C 2.579 178.677 176.094 0.007 0.000 1.047 43 V CA 2.487 64.790 62.300 0.006 0.000 0.999 43 V CB -1.640 30.183 31.823 0.001 0.000 0.635 43 V HN 1.010 nan 8.190 nan 0.000 0.450 44 G N 1.133 109.930 108.800 -0.005 0.000 2.432 44 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 44 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 44 G C 0.673 175.577 174.900 0.008 0.000 1.135 44 G CA 0.568 45.666 45.100 -0.003 0.000 0.767 44 G HN 0.682 nan 8.290 nan 0.000 0.550 45 E N 0.456 120.647 120.200 -0.015 0.000 2.283 45 E HA 0.473 4.823 4.350 0.000 0.000 0.271 45 E C -0.493 176.104 176.600 -0.005 0.000 1.031 45 E CA -0.779 55.602 56.400 -0.032 0.000 0.868 45 E CB 2.083 31.707 29.700 -0.127 0.000 1.094 45 E HN 0.255 nan 8.360 nan 0.000 0.401 46 V N -1.054 118.878 119.914 0.030 0.000 3.007 46 V HA 0.565 4.685 4.120 0.000 0.000 0.311 46 V C -1.451 174.662 176.094 0.032 0.000 1.120 46 V CA -1.050 61.301 62.300 0.086 0.000 0.980 46 V CB 1.363 33.318 31.823 0.221 0.000 1.033 46 V HN 0.624 nan 8.190 nan 0.000 0.429 47 Y N 2.128 122.527 120.300 0.165 0.000 2.420 47 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 47 Y C 0.155 176.180 175.900 0.208 0.000 1.094 47 Y CA -1.152 57.072 58.100 0.207 0.000 1.126 47 Y CB 1.998 40.559 38.460 0.168 0.000 1.217 47 Y HN 0.610 nan 8.280 nan 0.000 0.462 48 I N 3.538 124.343 120.570 0.392 0.000 2.439 48 I HA 0.325 4.495 4.170 0.000 0.000 0.283 48 I C -0.658 175.535 176.117 0.127 0.000 1.023 48 I CA -0.716 60.660 61.300 0.127 0.000 1.100 48 I CB 1.354 39.282 38.000 -0.119 0.000 1.238 48 I HN 0.373 nan 8.210 nan 0.000 0.445 49 K N 4.513 124.920 120.400 0.011 0.000 2.292 49 K HA 0.406 4.726 4.320 0.000 0.000 0.257 49 K C -0.323 176.169 176.600 -0.181 0.000 0.940 49 K CA -0.421 55.713 56.287 -0.255 0.000 0.811 49 K CB 2.011 34.236 32.500 -0.459 0.000 1.120 49 K HN 0.532 nan 8.250 nan 0.000 0.428 50 S N 1.745 117.332 115.700 -0.188 0.000 2.525 50 S HA -0.025 4.445 4.470 0.000 0.000 0.285 50 S C 1.163 175.692 174.600 -0.118 0.000 1.283 50 S CA 0.010 58.144 58.200 -0.110 0.000 1.072 50 S CB 0.404 63.567 63.200 -0.063 0.000 0.867 50 S HN 0.703 nan 8.310 nan 0.000 0.492 51 T N 1.431 115.937 114.554 -0.080 0.000 3.129 51 T HA 0.148 4.498 4.350 0.000 0.000 0.251 51 T C 1.136 175.802 174.700 -0.057 0.000 1.117 51 T CA 0.482 62.539 62.100 -0.071 0.000 1.034 51 T CB 0.006 68.841 68.868 -0.056 0.000 0.968 51 T HN 0.630 nan 8.240 nan 0.000 0.526 52 E N 2.169 122.344 120.200 -0.042 0.000 2.127 52 E HA 0.009 4.359 4.350 0.000 0.000 0.191 52 E C 2.043 178.646 176.600 0.005 0.000 0.964 52 E CA 1.362 57.750 56.400 -0.020 0.000 0.832 52 E CB -0.002 29.690 29.700 -0.014 0.000 0.790 52 E HN 0.628 nan 8.360 nan 0.000 0.465 53 T N -4.570 109.983 114.554 -0.002 0.000 3.004 53 T HA 0.336 4.686 4.350 0.000 0.000 0.266 53 T C 1.442 176.106 174.700 -0.061 0.000 0.986 53 T CA 0.387 62.483 62.100 -0.007 0.000 0.902 53 T CB 0.574 69.452 68.868 0.016 0.000 1.118 53 T HN 0.294 nan 8.240 nan 0.000 0.522 54 G N 1.740 110.468 108.800 -0.120 0.000 2.168 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 54 G C -0.104 174.603 174.900 -0.321 0.000 0.977 54 G CA 0.297 45.264 45.100 -0.222 0.000 0.659 54 G HN 0.712 nan 8.290 nan 0.000 0.533 55 Q N -0.780 118.892 119.800 -0.213 0.000 2.352 55 Q HA 0.480 4.820 4.340 0.000 0.000 0.260 55 Q C -0.476 175.357 176.000 -0.278 0.000 0.976 55 Q CA -0.030 55.671 55.803 -0.169 0.000 0.881 55 Q CB 0.616 29.320 28.738 -0.057 0.000 1.235 55 Q HN 0.469 nan 8.270 nan 0.000 0.419 56 Y N 1.107 121.387 120.300 -0.033 0.000 2.330 56 Y HA 0.236 4.786 4.550 0.000 0.000 0.336 56 Y C 0.007 175.885 175.900 -0.036 0.000 1.036 56 Y CA -0.930 57.160 58.100 -0.017 0.000 1.125 56 Y CB 0.963 39.411 38.460 -0.021 0.000 1.194 56 Y HN 0.523 nan 8.280 nan 0.000 0.469 57 L N 3.610 124.909 121.223 0.128 0.000 2.453 57 L HA 0.551 4.891 4.340 0.000 0.000 0.272 57 L C -0.269 176.692 176.870 0.152 0.000 1.182 57 L CA 0.407 55.253 54.840 0.010 0.000 0.858 57 L CB -0.045 41.939 42.059 -0.124 0.000 1.120 57 L HN 0.720 nan 8.230 nan 0.000 0.474 58 A N 6.169 128.935 122.820 -0.090 0.000 2.556 58 A HA 0.724 5.044 4.320 0.000 0.000 0.294 58 A C -1.150 176.425 177.584 -0.014 0.000 1.091 58 A CA -0.704 51.247 52.037 -0.142 0.000 0.704 58 A CB 1.423 19.912 19.000 -0.852 0.000 1.300 58 A HN 0.777 nan 8.150 nan 0.000 0.406 59 M N 2.409 122.158 119.600 0.249 0.000 2.190 59 M HA 0.383 4.863 4.480 0.000 0.000 0.312 59 M C -0.884 175.675 176.300 0.432 0.000 0.990 59 M CA -0.631 54.878 55.300 0.348 0.000 0.927 59 M CB 1.182 34.013 32.600 0.386 0.000 1.571 59 M HN 0.984 nan 8.290 nan 0.000 0.427 60 D N 2.394 123.077 120.400 0.471 0.000 2.447 60 D HA 0.140 4.780 4.640 0.000 0.000 0.265 60 D C 0.952 177.397 176.300 0.242 0.000 1.250 60 D CA 0.111 54.317 54.000 0.344 0.000 1.046 60 D CB 0.235 41.120 40.800 0.143 0.000 1.095 60 D HN 0.688 nan 8.370 nan 0.000 0.555 61 T N -3.706 110.989 114.554 0.235 0.000 3.035 61 T HA -0.062 4.288 4.350 0.000 0.000 0.268 61 T C 0.499 175.383 174.700 0.307 0.000 1.109 61 T CA 0.630 62.909 62.100 0.300 0.000 1.119 61 T CB -0.263 68.769 68.868 0.274 0.000 0.900 61 T HN 0.315 nan 8.240 nan 0.000 0.503 62 D N 1.172 121.680 120.400 0.180 0.000 2.325 62 D HA 0.292 4.932 4.640 0.000 0.000 0.225 62 D C 1.676 177.879 176.300 -0.162 0.000 1.096 62 D CA 0.549 54.601 54.000 0.087 0.000 0.844 62 D CB -0.166 40.654 40.800 0.034 0.000 0.925 62 D HN 0.570 nan 8.370 nan 0.000 0.513 63 G N 1.088 109.752 108.800 -0.226 0.000 2.184 63 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 63 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 63 G C 0.226 175.010 174.900 -0.192 0.000 0.975 63 G CA 0.247 45.015 45.100 -0.554 0.000 0.642 63 G HN 0.386 nan 8.290 nan 0.000 0.536 64 L N 1.353 122.552 121.223 -0.040 0.000 2.360 64 L HA 0.648 4.988 4.340 0.000 0.000 0.276 64 L C 0.699 177.672 176.870 0.170 0.000 1.121 64 L CA -0.450 54.416 54.840 0.042 0.000 0.845 64 L CB 0.573 42.661 42.059 0.048 0.000 1.143 64 L HN 0.173 nan 8.230 nan 0.000 0.452 65 L N 6.737 128.036 121.223 0.127 0.000 2.397 65 L HA 0.371 4.711 4.340 0.000 0.000 0.271 65 L C -0.651 176.343 176.870 0.207 0.000 1.148 65 L CA -0.215 54.706 54.840 0.136 0.000 0.825 65 L CB 0.436 42.515 42.059 0.034 0.000 1.117 65 L HN 0.722 nan 8.230 nan 0.000 0.456 66 Y N 0.108 120.452 120.300 0.074 0.000 2.638 66 Y HA 0.757 5.307 4.550 0.000 0.000 0.335 66 Y C -0.253 175.693 175.900 0.075 0.000 1.155 66 Y CA -1.413 56.721 58.100 0.058 0.000 1.046 66 Y CB 1.238 39.732 38.460 0.056 0.000 1.303 66 Y HN 0.478 nan 8.280 nan 0.000 0.460 67 G N 0.902 109.736 108.800 0.056 0.000 2.332 67 G HA2 0.446 4.406 3.960 0.000 0.000 0.310 67 G HA3 0.446 4.406 3.960 0.000 0.000 0.310 67 G C -1.214 173.752 174.900 0.111 0.000 1.123 67 G CA -0.586 44.511 45.100 -0.005 0.000 0.873 67 G HN 0.729 nan 8.290 nan 0.000 0.460 68 S N 1.413 117.145 115.700 0.053 0.000 2.454 68 S HA 0.240 4.710 4.470 0.000 0.000 0.306 68 S C 1.171 175.873 174.600 0.169 0.000 1.100 68 S CA -0.690 57.629 58.200 0.198 0.000 1.087 68 S CB 1.462 64.776 63.200 0.191 0.000 1.019 68 S HN 0.538 nan 8.310 nan 0.000 0.480 69 Q N 2.100 121.990 119.800 0.150 0.000 2.152 69 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 69 Q C 0.843 176.929 176.000 0.143 0.000 0.985 69 Q CA 1.497 57.366 55.803 0.109 0.000 0.863 69 Q CB -0.538 28.251 28.738 0.085 0.000 0.904 69 Q HN 0.899 nan 8.270 nan 0.000 0.422 70 T N -1.870 112.777 114.554 0.155 0.000 2.916 70 T HA 0.393 4.743 4.350 0.000 0.000 0.298 70 T C -2.887 171.839 174.700 0.043 0.000 1.031 70 T CA -2.038 60.132 62.100 0.118 0.000 0.993 70 T CB 2.748 71.654 68.868 0.063 0.000 1.045 70 T HN -0.149 nan 8.240 nan 0.000 0.454 71 P HA 0.110 nan 4.420 nan 0.000 0.259 71 P C 0.087 177.300 177.300 -0.146 0.000 1.635 71 P CA -0.144 62.688 63.100 -0.448 0.000 1.199 71 P CB -0.321 30.660 31.700 -1.199 0.000 1.850 72 N N 2.334 121.033 118.700 -0.002 0.000 2.332 72 N HA 0.015 4.755 4.740 0.000 0.000 0.285 72 N C 0.981 176.531 175.510 0.067 0.000 1.292 72 N CA -0.668 52.410 53.050 0.046 0.000 0.947 72 N CB 0.537 39.074 38.487 0.082 0.000 1.084 72 N HN 0.294 nan 8.380 nan 0.000 0.529 73 E N -0.310 119.912 120.200 0.036 0.000 2.371 73 E HA -0.098 4.252 4.350 0.000 0.000 0.194 73 E C 0.816 177.387 176.600 -0.048 0.000 1.012 73 E CA 0.605 56.996 56.400 -0.015 0.000 0.860 73 E CB -0.272 29.405 29.700 -0.038 0.000 0.811 73 E HN 0.573 nan 8.360 nan 0.000 0.502 74 E N 0.010 120.225 120.200 0.025 0.000 2.510 74 E HA -0.091 4.259 4.350 0.000 0.000 0.202 74 E C 0.949 177.506 176.600 -0.072 0.000 1.072 74 E CA 0.596 57.025 56.400 0.048 0.000 0.883 74 E CB -0.019 29.815 29.700 0.223 0.000 0.818 74 E HN 0.361 nan 8.360 nan 0.000 0.548 75 C N 0.258 119.521 119.300 -0.063 0.000 3.183 75 C HA 0.282 4.742 4.460 0.000 0.000 0.285 75 C C 0.776 175.716 174.990 -0.084 0.000 1.313 75 C CA -0.550 58.514 59.018 0.077 0.000 1.711 75 C CB -0.117 27.798 27.740 0.293 0.000 2.135 75 C HN 0.244 nan 8.230 nan 0.000 0.651 76 L N 1.351 122.301 121.223 -0.455 0.000 2.289 76 L HA 0.542 4.882 4.340 0.000 0.000 0.285 76 L C -0.941 175.492 176.870 -0.727 0.000 1.049 76 L CA 0.069 54.565 54.840 -0.573 0.000 0.804 76 L CB 0.975 42.744 42.059 -0.484 0.000 1.195 76 L HN 0.135 nan 8.230 nan 0.000 0.428 77 F N 2.923 122.829 119.950 -0.074 0.000 2.576 77 F HA 0.474 5.001 4.527 0.000 0.000 0.313 77 F C -0.320 175.511 175.800 0.052 0.000 1.078 77 F CA -0.666 57.363 58.000 0.048 0.000 0.921 77 F CB 1.757 40.852 39.000 0.157 0.000 1.232 77 F HN 0.129 nan 8.300 nan 0.000 0.459 78 L N 2.091 123.440 121.223 0.210 0.000 2.260 78 L HA 0.381 4.721 4.340 0.000 0.000 0.289 78 L C -0.031 176.902 176.870 0.106 0.000 1.057 78 L CA -0.351 54.553 54.840 0.107 0.000 0.811 78 L CB 1.015 43.090 42.059 0.026 0.000 1.184 78 L HN 0.620 nan 8.230 nan 0.000 0.429 79 E N 4.971 125.208 120.200 0.062 0.000 2.089 79 E HA 0.260 4.610 4.350 0.000 0.000 0.284 79 E C -0.835 175.705 176.600 -0.099 0.000 1.023 79 E CA -0.636 55.687 56.400 -0.129 0.000 0.819 79 E CB 0.606 30.315 29.700 0.015 0.000 1.076 79 E HN 0.489 nan 8.360 nan 0.000 0.396 80 R N 4.313 124.735 120.500 -0.131 0.000 2.393 80 R HA 0.349 4.689 4.340 0.000 0.000 0.315 80 R C -0.339 175.945 176.300 -0.026 0.000 0.952 80 R CA -0.888 55.192 56.100 -0.034 0.000 0.842 80 R CB 1.375 31.687 30.300 0.020 0.000 1.163 80 R HN 0.424 nan 8.270 nan 0.000 0.450 81 L N 2.595 123.818 121.223 -0.001 0.000 2.349 81 L HA 0.344 4.684 4.340 0.000 0.000 0.275 81 L C -0.405 176.493 176.870 0.046 0.000 1.115 81 L CA 0.405 55.258 54.840 0.022 0.000 0.820 81 L CB 1.274 43.344 42.059 0.018 0.000 1.135 81 L HN 0.755 nan 8.230 nan 0.000 0.445 82 E N 1.434 121.676 120.200 0.070 0.000 2.493 82 E HA 0.138 4.488 4.350 0.000 0.000 0.243 82 E C 0.402 177.028 176.600 0.043 0.000 0.875 82 E CA -0.377 56.076 56.400 0.089 0.000 0.872 82 E CB 1.129 30.914 29.700 0.142 0.000 1.476 82 E HN 0.677 nan 8.360 nan 0.000 0.394 83 E N 0.311 120.544 120.200 0.055 0.000 2.147 83 E HA -0.233 4.117 4.350 0.000 0.000 0.199 83 E C -0.007 176.593 176.600 -0.000 0.000 1.005 83 E CA 2.007 58.420 56.400 0.021 0.000 0.810 83 E CB -0.068 29.645 29.700 0.022 0.000 0.736 83 E HN 0.387 nan 8.360 nan 0.000 0.460 84 N N -1.417 117.323 118.700 0.068 0.000 2.433 84 N HA 0.162 4.902 4.740 0.000 0.000 0.270 84 N C -0.866 174.857 175.510 0.355 0.000 1.354 84 N CA 0.113 53.271 53.050 0.179 0.000 0.889 84 N CB 0.678 39.277 38.487 0.187 0.000 1.285 84 N HN 0.152 nan 8.380 nan 0.000 0.503 85 H N -2.289 116.888 119.070 0.178 0.000 4.089 85 H HA -0.216 4.340 4.556 0.000 0.000 0.142 85 H C -0.576 174.797 175.328 0.075 0.000 0.778 85 H CA 0.920 57.030 56.048 0.104 0.000 1.258 85 H CB -1.246 28.549 29.762 0.055 0.000 0.810 85 H HN 0.371 nan 8.280 nan 0.000 0.487 86 Y N 2.127 122.512 120.300 0.142 0.000 2.346 86 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 86 Y C 1.264 177.225 175.900 0.101 0.000 1.178 86 Y CA -0.097 58.080 58.100 0.128 0.000 1.331 86 Y CB 0.597 39.102 38.460 0.075 0.000 1.253 86 Y HN 0.093 nan 8.280 nan 0.000 0.529 87 N N 0.285 119.132 118.700 0.244 0.000 2.432 87 N HA 0.444 5.184 4.740 0.000 0.000 0.292 87 N C -0.603 174.987 175.510 0.133 0.000 1.193 87 N CA -0.657 52.445 53.050 0.087 0.000 0.878 87 N CB 1.745 40.195 38.487 -0.061 0.000 1.252 87 N HN 0.627 nan 8.380 nan 0.000 0.520 88 T N -2.380 112.161 114.554 -0.021 0.000 2.916 88 T HA 0.702 5.052 4.350 0.000 0.000 0.292 88 T C -1.367 173.203 174.700 -0.216 0.000 1.064 88 T CA -0.552 61.632 62.100 0.140 0.000 1.011 88 T CB 0.956 70.052 68.868 0.380 0.000 1.152 88 T HN 0.346 nan 8.240 nan 0.000 0.510 89 Y N 0.218 120.753 120.300 0.392 0.000 2.315 89 Y HA 0.534 5.084 4.550 0.000 0.000 0.324 89 Y C -0.296 175.808 175.900 0.339 0.000 1.062 89 Y CA -1.094 57.164 58.100 0.264 0.000 1.159 89 Y CB 1.475 39.936 38.460 0.002 0.000 1.145 89 Y HN 0.595 nan 8.280 nan 0.000 0.442 90 I N 2.213 122.993 120.570 0.350 0.000 2.359 90 I HA 0.234 4.404 4.170 0.000 0.000 0.294 90 I C 0.541 176.846 176.117 0.313 0.000 0.987 90 I CA -0.728 60.666 61.300 0.158 0.000 1.225 90 I CB 1.749 39.669 38.000 -0.134 0.000 1.366 90 I HN 0.548 nan 8.210 nan 0.000 0.466 91 S N 5.243 121.126 115.700 0.304 0.000 2.558 91 S HA -0.039 4.431 4.470 0.000 0.000 0.291 91 S C 1.053 175.598 174.600 -0.092 0.000 1.306 91 S CA 0.269 58.489 58.200 0.033 0.000 1.056 91 S CB 0.606 63.956 63.200 0.250 0.000 0.836 91 S HN 0.731 nan 8.310 nan 0.000 0.504 92 K N 2.782 123.037 120.400 -0.240 0.000 2.063 92 K HA 0.027 4.347 4.320 0.000 0.000 0.204 92 K C 1.907 178.404 176.600 -0.173 0.000 1.039 92 K CA 0.823 56.997 56.287 -0.189 0.000 0.957 92 K CB -0.349 32.014 32.500 -0.228 0.000 0.764 92 K HN 0.595 nan 8.250 nan 0.000 0.447 93 K N 0.597 120.890 120.400 -0.178 0.000 2.366 93 K HA -0.172 4.148 4.320 0.000 0.000 0.202 93 K C 0.239 176.519 176.600 -0.534 0.000 1.045 93 K CA 1.569 57.696 56.287 -0.267 0.000 0.934 93 K CB -0.130 32.280 32.500 -0.149 0.000 0.746 93 K HN 0.408 nan 8.250 nan 0.000 0.470 94 H N -2.451 116.506 119.070 -0.188 0.000 2.907 94 H HA 0.294 4.850 4.556 0.000 0.000 0.233 94 H C 0.479 175.623 175.328 -0.307 0.000 1.285 94 H CA 0.272 56.123 56.048 -0.329 0.000 0.981 94 H CB 0.774 30.203 29.762 -0.554 0.000 2.255 94 H HN 0.188 nan 8.280 nan 0.000 0.601 95 A N 1.450 124.184 122.820 -0.143 0.000 2.019 95 A HA -0.168 4.152 4.320 0.000 0.000 0.219 95 A C 2.295 179.784 177.584 -0.159 0.000 1.164 95 A CA 1.418 53.372 52.037 -0.139 0.000 0.644 95 A CB -0.041 18.884 19.000 -0.125 0.000 0.805 95 A HN 0.485 nan 8.150 nan 0.000 0.449 96 E N 0.958 121.053 120.200 -0.175 0.000 2.274 96 E HA -0.166 4.184 4.350 0.000 0.000 0.194 96 E C 1.219 177.730 176.600 -0.150 0.000 0.996 96 E CA 1.284 57.596 56.400 -0.148 0.000 0.840 96 E CB -0.353 29.259 29.700 -0.146 0.000 0.772 96 E HN 0.701 nan 8.360 nan 0.000 0.491 97 K N 0.497 120.750 120.400 -0.244 0.000 2.400 97 K HA 0.099 4.419 4.320 0.000 0.000 0.194 97 K C -0.190 176.389 176.600 -0.035 0.000 1.033 97 K CA 0.431 56.571 56.287 -0.245 0.000 1.021 97 K CB -0.126 31.961 32.500 -0.689 0.000 0.808 97 K HN 0.086 nan 8.250 nan 0.000 0.505 98 N N 0.249 118.904 118.700 -0.075 0.000 2.780 98 N HA -0.128 4.612 4.740 0.000 0.000 0.247 98 N C -1.455 174.144 175.510 0.148 0.000 1.076 98 N CA -0.058 52.936 53.050 -0.093 0.000 0.688 98 N CB -0.979 37.528 38.487 0.033 0.000 0.957 98 N HN 0.236 nan 8.380 nan 0.000 0.551 99 W N 1.255 122.476 121.300 -0.133 0.000 2.485 99 W HA 0.384 5.044 4.660 -0.000 0.000 0.315 99 W C 0.269 176.768 176.519 -0.032 0.000 1.304 99 W CA -0.312 57.032 57.345 -0.002 0.000 1.345 99 W CB -0.630 28.847 29.460 0.028 0.000 1.368 99 W HN 0.051 nan 8.180 nan 0.000 0.497 100 F N 1.536 121.681 119.950 0.325 0.000 2.432 100 F HA 0.393 4.920 4.527 0.000 0.000 0.329 100 F C 0.517 176.451 175.800 0.223 0.000 1.076 100 F CA -1.274 56.897 58.000 0.284 0.000 1.018 100 F CB 0.556 39.702 39.000 0.242 0.000 1.201 100 F HN -0.279 nan 8.300 nan 0.000 0.489 101 V N 2.067 122.228 119.914 0.412 0.000 2.485 101 V HA 0.485 4.605 4.120 0.000 0.000 0.287 101 V C 0.445 176.756 176.094 0.361 0.000 1.022 101 V CA 0.260 62.666 62.300 0.177 0.000 1.067 101 V CB 0.178 31.897 31.823 -0.173 0.000 0.967 101 V HN 0.884 nan 8.190 nan 0.000 0.479 102 G N 4.800 113.764 108.800 0.273 0.000 2.696 102 G HA2 0.693 4.654 3.960 0.000 0.000 0.295 102 G HA3 0.693 4.654 3.960 0.000 0.000 0.295 102 G C -1.612 173.407 174.900 0.198 0.000 1.398 102 G CA -0.763 44.514 45.100 0.295 0.000 0.920 102 G HN 0.569 nan 8.290 nan 0.000 0.492 103 L N 0.912 122.217 121.223 0.137 0.000 2.346 103 L HA 0.507 4.847 4.340 0.000 0.000 0.274 103 L C 0.440 177.272 176.870 -0.063 0.000 1.007 103 L CA -1.065 53.784 54.840 0.016 0.000 0.818 103 L CB 2.299 44.352 42.059 -0.011 0.000 1.284 103 L HN 0.390 nan 8.230 nan 0.000 0.424 104 K N 1.190 121.543 120.400 -0.079 0.000 2.230 104 K HA 0.102 4.422 4.320 0.000 0.000 0.253 104 K C 0.684 177.229 176.600 -0.092 0.000 1.008 104 K CA -0.317 55.920 56.287 -0.083 0.000 0.910 104 K CB 0.779 33.235 32.500 -0.073 0.000 0.994 104 K HN 0.464 nan 8.250 nan 0.000 0.495 105 K N 1.153 121.519 120.400 -0.057 0.000 2.281 105 K HA -0.171 4.149 4.320 0.000 0.000 0.203 105 K C 1.189 177.817 176.600 0.047 0.000 1.046 105 K CA 1.570 57.852 56.287 -0.009 0.000 0.938 105 K CB -0.131 32.357 32.500 -0.019 0.000 0.737 105 K HN 0.523 nan 8.250 nan 0.000 0.458 106 N N -0.727 117.953 118.700 -0.035 0.000 2.322 106 N HA 0.018 4.758 4.740 0.000 0.000 0.194 106 N C 0.908 176.271 175.510 -0.246 0.000 1.126 106 N CA 0.836 53.864 53.050 -0.038 0.000 0.845 106 N CB 0.772 39.239 38.487 -0.034 0.000 0.976 106 N HN 0.202 nan 8.380 nan 0.000 0.475 107 G N -0.988 107.467 108.800 -0.574 0.000 2.213 107 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 107 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 107 G C 0.006 174.682 174.900 -0.373 0.000 0.991 107 G CA 0.181 44.705 45.100 -0.959 0.000 0.629 107 G HN 0.430 nan 8.290 nan 0.000 0.517 108 S N 0.837 116.409 115.700 -0.213 0.000 2.568 108 S HA 0.404 4.874 4.470 0.000 0.000 0.282 108 S C 1.375 175.924 174.600 -0.085 0.000 1.338 108 S CA 0.140 58.272 58.200 -0.113 0.000 1.045 108 S CB 0.435 63.588 63.200 -0.078 0.000 0.873 108 S HN 1.389 nan 8.310 nan 0.000 0.516 109 C N 2.855 122.127 119.300 -0.047 0.000 2.652 109 C HA 0.515 4.975 4.460 0.000 0.000 0.412 109 C C 0.288 175.262 174.990 -0.026 0.000 1.294 109 C CA -1.058 57.947 59.018 -0.022 0.000 2.127 109 C CB -0.709 27.028 27.740 -0.006 0.000 2.691 109 C HN 0.809 nan 8.230 nan 0.000 0.615 110 K N 2.299 122.691 120.400 -0.013 0.000 2.240 110 K HA 0.326 4.646 4.320 0.000 0.000 0.271 110 K C 0.128 176.698 176.600 -0.049 0.000 1.018 110 K CA -0.244 56.027 56.287 -0.028 0.000 0.874 110 K CB 0.513 33.005 32.500 -0.013 0.000 1.098 110 K HN 0.784 nan 8.250 nan 0.000 0.458 111 R N 1.724 122.168 120.500 -0.093 0.000 2.590 111 R HA -0.001 4.339 4.340 0.000 0.000 0.274 111 R C 1.437 177.560 176.300 -0.294 0.000 1.061 111 R CA 0.311 56.304 56.100 -0.178 0.000 1.081 111 R CB 0.558 30.747 30.300 -0.185 0.000 0.984 111 R HN 0.947 nan 8.270 nan 0.000 0.448 112 G N 3.845 112.338 108.800 -0.510 0.000 2.505 112 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 112 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 112 G C -0.867 173.518 174.900 -0.858 0.000 1.145 112 G CA 0.451 45.123 45.100 -0.713 0.000 0.761 112 G HN 0.523 nan 8.290 nan 0.000 0.571 113 P HA -0.028 nan 4.420 nan 0.000 0.226 113 P C 1.240 178.507 177.300 -0.055 0.000 1.153 113 P CA 0.690 63.588 63.100 -0.335 0.000 0.777 113 P CB 0.154 31.752 31.700 -0.170 0.000 0.794 114 R N -0.110 120.336 120.500 -0.089 0.000 2.334 114 R HA 0.148 4.488 4.340 0.000 0.000 0.216 114 R C 1.113 177.439 176.300 0.044 0.000 0.905 114 R CA 0.406 56.500 56.100 -0.010 0.000 1.064 114 R CB -0.848 29.428 30.300 -0.039 0.000 1.046 114 R HN 0.307 nan 8.270 nan 0.000 0.508 115 T N -1.475 113.137 114.554 0.097 0.000 2.881 115 T HA 0.397 4.747 4.350 0.000 0.000 0.278 115 T C -0.162 174.717 174.700 0.299 0.000 0.982 115 T CA -0.445 61.757 62.100 0.172 0.000 0.989 115 T CB 2.237 71.272 68.868 0.279 0.000 1.058 115 T HN 0.246 nan 8.240 nan 0.000 0.529 116 H N -0.323 118.780 119.070 0.054 0.000 3.081 116 H HA 0.133 4.689 4.556 0.000 0.000 0.322 116 H C -1.857 173.396 175.328 -0.126 0.000 1.266 116 H CA -0.661 55.453 56.048 0.109 0.000 1.279 116 H CB 1.168 30.978 29.762 0.080 0.000 1.954 116 H HN 0.772 nan 8.280 nan 0.000 0.530 117 Y N 2.574 122.528 120.300 -0.576 0.000 2.652 117 Y HA 0.216 4.766 4.550 -0.000 0.000 0.344 117 Y C 1.570 177.385 175.900 -0.142 0.000 1.254 117 Y CA 2.941 60.792 58.100 -0.415 0.000 1.480 117 Y CB 0.209 38.550 38.460 -0.199 0.000 1.345 117 Y HN 0.958 nan 8.280 nan 0.000 0.617 118 G N 2.556 110.859 108.800 -0.828 0.000 2.320 118 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 118 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 118 G C 0.281 174.999 174.900 -0.304 0.000 1.033 118 G CA 0.283 45.098 45.100 -0.475 0.000 0.620 118 G HN 0.690 nan 8.290 nan 0.000 0.517 119 Q N 0.669 120.327 119.800 -0.238 0.000 2.333 119 Q HA 0.209 4.549 4.340 0.000 0.000 0.299 119 Q C 1.228 177.072 176.000 -0.260 0.000 1.067 119 Q CA 0.317 55.998 55.803 -0.203 0.000 0.943 119 Q CB 0.477 29.120 28.738 -0.159 0.000 1.233 119 Q HN 0.258 nan 8.270 nan 0.000 0.401 120 K N 1.469 121.733 120.400 -0.226 0.000 2.217 120 K HA -0.081 4.239 4.320 0.000 0.000 0.202 120 K C 1.792 178.225 176.600 -0.277 0.000 1.051 120 K CA 0.973 57.102 56.287 -0.263 0.000 0.952 120 K CB -0.297 32.060 32.500 -0.238 0.000 0.736 120 K HN 0.680 nan 8.250 nan 0.000 0.453 121 A N 2.127 124.816 122.820 -0.218 0.000 2.032 121 A HA -0.157 4.163 4.320 0.000 0.000 0.221 121 A C 2.011 179.480 177.584 -0.193 0.000 1.165 121 A CA 1.636 53.562 52.037 -0.185 0.000 0.645 121 A CB -0.717 18.222 19.000 -0.101 0.000 0.807 121 A HN 0.495 nan 8.150 nan 0.000 0.453 122 I N -4.101 116.358 120.570 -0.185 0.000 4.018 122 I HA 0.394 4.564 4.170 0.000 0.000 0.337 122 I C -0.254 175.885 176.117 0.037 0.000 1.327 122 I CA -0.254 61.041 61.300 -0.009 0.000 1.100 122 I CB 0.131 37.975 38.000 -0.260 0.000 1.025 122 I HN -0.026 nan 8.210 nan 0.000 0.396 123 L N 2.078 123.170 121.223 -0.220 0.000 2.272 123 L HA 0.507 4.847 4.340 0.000 0.000 0.289 123 L C -1.292 175.511 176.870 -0.113 0.000 1.032 123 L CA -0.414 54.404 54.840 -0.037 0.000 0.810 123 L CB 1.372 43.338 42.059 -0.155 0.000 1.205 123 L HN 0.015 nan 8.230 nan 0.000 0.422 124 F N 3.823 123.990 119.950 0.363 0.000 2.518 124 F HA 0.397 4.924 4.527 0.000 0.000 0.323 124 F C -0.218 175.674 175.800 0.154 0.000 1.129 124 F CA -0.672 57.503 58.000 0.292 0.000 0.920 124 F CB 1.901 41.072 39.000 0.285 0.000 1.160 124 F HN 0.209 nan 8.300 nan 0.000 0.440 125 L N 6.681 127.922 121.223 0.030 0.000 2.264 125 L HA 0.627 4.967 4.340 0.000 0.000 0.289 125 L C -2.680 174.223 176.870 0.054 0.000 1.044 125 L CA -2.014 52.662 54.840 -0.274 0.000 0.807 125 L CB 0.843 42.385 42.059 -0.861 0.000 1.192 125 L HN 0.225 nan 8.230 nan 0.000 0.425 126 P HA 0.251 nan 4.420 nan 0.000 0.282 126 P C -1.364 175.977 177.300 0.069 0.000 1.262 126 P CA -0.232 62.939 63.100 0.119 0.000 0.773 126 P CB 0.824 32.605 31.700 0.134 0.000 0.879 127 L N 6.336 127.612 121.223 0.087 0.000 2.372 127 L HA 0.442 4.782 4.340 0.000 0.000 0.274 127 L C -2.418 174.471 176.870 0.031 0.000 0.988 127 L CA -2.680 52.189 54.840 0.049 0.000 0.833 127 L CB 1.565 43.669 42.059 0.075 0.000 1.236 127 L HN 0.132 nan 8.230 nan 0.000 0.410 128 P HA 0.071 nan 4.420 nan 0.000 0.264 128 P C -0.069 177.221 177.300 -0.017 0.000 1.193 128 P CA 0.229 63.330 63.100 0.001 0.000 0.763 128 P CB 1.217 32.915 31.700 -0.002 0.000 0.810 129 V N 3.147 123.046 119.914 -0.026 0.000 3.463 129 V HA 0.712 4.832 4.120 0.000 0.000 0.302 129 V C 0.234 176.299 176.094 -0.049 0.000 1.097 129 V CA 0.381 62.650 62.300 -0.052 0.000 1.003 129 V CB 1.488 33.265 31.823 -0.077 0.000 1.229 129 V HN 0.934 nan 8.190 nan 0.000 0.444 130 S N 0.000 115.663 115.700 -0.061 0.000 2.498 130 S HA 0.000 4.470 4.470 0.000 0.000 0.327 130 S CA 0.000 58.169 58.200 -0.053 0.000 1.107 130 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517