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 1ohp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 N N 0.484 119.166 118.700 -0.031 0.000 2.296 2 N HA 0.714 5.454 4.740 0.000 0.000 0.294 2 N C -1.180 174.295 175.510 -0.059 0.000 1.033 2 N CA -0.382 52.634 53.050 -0.058 0.000 0.839 2 N CB 2.262 40.700 38.487 -0.082 0.000 1.395 2 N HN 0.778 nan 8.380 nan 0.000 0.479 3 T N -1.359 113.166 114.554 -0.049 0.000 2.918 3 T HA 0.381 4.731 4.350 0.000 0.000 0.283 3 T C -1.907 172.755 174.700 -0.064 0.000 1.001 3 T CA -1.620 60.456 62.100 -0.040 0.000 1.041 3 T CB 2.050 70.905 68.868 -0.022 0.000 1.028 3 T HN 0.097 nan 8.240 nan 0.000 0.511 4 P HA -0.012 nan 4.420 nan 0.000 0.217 4 P C 1.201 178.447 177.300 -0.088 0.000 1.150 4 P CA 0.815 63.866 63.100 -0.082 0.000 0.832 4 P CB 0.093 31.762 31.700 -0.052 0.000 0.787 5 E N -1.756 118.412 120.200 -0.053 0.000 2.077 5 E HA -0.230 4.120 4.350 0.000 0.000 0.193 5 E C 2.008 178.577 176.600 -0.052 0.000 0.989 5 E CA 1.228 57.601 56.400 -0.044 0.000 0.800 5 E CB -0.950 28.740 29.700 -0.018 0.000 0.746 5 E HN 0.414 nan 8.360 nan 0.000 0.452 6 H N -0.023 118.968 119.070 -0.131 0.000 2.293 6 H HA -0.001 4.555 4.556 0.000 0.000 0.300 6 H C 1.822 177.023 175.328 -0.212 0.000 1.082 6 H CA 1.928 57.887 56.048 -0.148 0.000 1.308 6 H CB -0.083 29.581 29.762 -0.163 0.000 1.375 6 H HN 0.085 nan 8.280 nan 0.000 0.495 7 M N -0.631 118.651 119.600 -0.529 0.000 2.159 7 M HA -0.141 4.340 4.480 0.000 0.000 0.263 7 M C 2.089 178.216 176.300 -0.288 0.000 1.063 7 M CA 1.888 56.769 55.300 -0.699 0.000 1.110 7 M CB -0.092 32.038 32.600 -0.783 0.000 1.374 7 M HN 0.290 nan 8.290 nan 0.000 0.411 8 T N 0.802 115.222 114.554 -0.224 0.000 2.821 8 T HA -0.024 4.326 4.350 0.000 0.000 0.267 8 T C 1.947 176.542 174.700 -0.175 0.000 1.046 8 T CA 1.424 63.420 62.100 -0.173 0.000 1.139 8 T CB -0.230 68.563 68.868 -0.125 0.000 0.871 8 T HN 0.489 nan 8.240 nan 0.000 0.454 9 A N 0.943 123.663 122.820 -0.166 0.000 1.930 9 A HA -0.016 4.304 4.320 0.000 0.000 0.217 9 A C 2.545 180.049 177.584 -0.133 0.000 1.175 9 A CA 1.098 53.058 52.037 -0.129 0.000 0.627 9 A CB -0.931 18.016 19.000 -0.088 0.000 0.815 9 A HN 0.349 nan 8.150 nan 0.000 0.443 10 V N -0.359 119.448 119.914 -0.178 0.000 2.343 10 V HA -0.221 3.899 4.120 0.000 0.000 0.247 10 V C 2.574 178.646 176.094 -0.037 0.000 1.051 10 V CA 1.927 64.183 62.300 -0.074 0.000 1.036 10 V CB -0.643 31.198 31.823 0.029 0.000 0.654 10 V HN 0.379 nan 8.190 nan 0.000 0.451 11 V N -0.268 119.552 119.914 -0.157 0.000 2.343 11 V HA -0.327 3.793 4.120 0.000 0.000 0.247 11 V C 2.463 178.365 176.094 -0.320 0.000 1.051 11 V CA 2.120 64.156 62.300 -0.440 0.000 1.036 11 V CB -0.730 30.622 31.823 -0.786 0.000 0.654 11 V HN 0.609 nan 8.190 nan 0.000 0.451 12 Q N -0.369 119.296 119.800 -0.225 0.000 2.084 12 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 12 Q C 2.458 178.404 176.000 -0.089 0.000 0.978 12 Q CA 1.473 57.183 55.803 -0.156 0.000 0.844 12 Q CB -0.251 28.417 28.738 -0.117 0.000 0.898 12 Q HN 0.583 nan 8.270 nan 0.000 0.426 13 R N -0.425 120.043 120.500 -0.053 0.000 2.115 13 R HA -0.162 4.178 4.340 0.000 0.000 0.230 13 R C 2.085 178.395 176.300 0.017 0.000 1.111 13 R CA 1.261 57.350 56.100 -0.017 0.000 0.976 13 R CB -0.280 30.017 30.300 -0.005 0.000 0.870 13 R HN 0.292 nan 8.270 nan 0.000 0.445 14 Y N 1.033 121.271 120.300 -0.103 0.000 2.133 14 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 14 Y C 2.060 177.917 175.900 -0.071 0.000 1.134 14 Y CA 1.291 59.349 58.100 -0.070 0.000 1.133 14 Y CB -0.375 38.085 38.460 -0.000 0.000 0.987 14 Y HN -0.254 nan 8.280 nan 0.000 0.502 15 V N 0.612 120.448 119.914 -0.131 0.000 2.343 15 V HA -0.329 3.791 4.120 0.000 0.000 0.247 15 V C 2.682 178.691 176.094 -0.142 0.000 1.051 15 V CA 1.857 64.040 62.300 -0.195 0.000 1.036 15 V CB -1.622 30.111 31.823 -0.150 0.000 0.654 15 V HN 0.572 nan 8.190 nan 0.000 0.451 16 A N -0.090 122.671 122.820 -0.099 0.000 1.902 16 A HA -0.086 4.234 4.320 0.000 0.000 0.217 16 A C 2.413 179.952 177.584 -0.074 0.000 1.181 16 A CA 1.999 53.995 52.037 -0.068 0.000 0.623 16 A CB -0.713 18.258 19.000 -0.049 0.000 0.818 16 A HN 0.566 nan 8.150 nan 0.000 0.443 17 A N -0.331 122.432 122.820 -0.095 0.000 1.930 17 A HA 0.008 4.328 4.320 0.000 0.000 0.217 17 A C 2.155 179.668 177.584 -0.118 0.000 1.175 17 A CA 1.378 53.359 52.037 -0.093 0.000 0.627 17 A CB -0.554 18.392 19.000 -0.089 0.000 0.815 17 A HN 0.463 nan 8.150 nan 0.000 0.443 18 L N -0.203 120.905 121.223 -0.192 0.000 2.046 18 L HA -0.201 4.139 4.340 0.000 0.000 0.208 18 L C 2.261 179.091 176.870 -0.067 0.000 1.077 18 L CA 1.211 55.959 54.840 -0.153 0.000 0.747 18 L CB -0.578 41.351 42.059 -0.217 0.000 0.896 18 L HN 0.391 nan 8.230 nan 0.000 0.432 19 N N 0.057 118.723 118.700 -0.058 0.000 2.244 19 N HA -0.113 4.627 4.740 0.000 0.000 0.183 19 N C 1.652 177.153 175.510 -0.017 0.000 1.016 19 N CA 1.446 54.483 53.050 -0.021 0.000 0.866 19 N CB -0.032 38.445 38.487 -0.016 0.000 0.980 19 N HN 0.311 nan 8.380 nan 0.000 0.430 20 A N -0.164 122.639 122.820 -0.028 0.000 2.178 20 A HA 0.377 4.697 4.320 0.000 0.000 0.211 20 A C 1.419 178.993 177.584 -0.016 0.000 1.157 20 A CA 0.788 52.814 52.037 -0.019 0.000 0.780 20 A CB -0.184 18.804 19.000 -0.021 0.000 0.828 20 A HN 0.274 nan 8.150 nan 0.000 0.476 21 G N 0.156 108.943 108.800 -0.022 0.000 2.176 21 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 21 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 21 G C -0.075 174.817 174.900 -0.014 0.000 1.024 21 G CA 0.411 45.502 45.100 -0.015 0.000 0.755 21 G HN 0.567 nan 8.290 nan 0.000 0.507 22 D N 0.254 120.640 120.400 -0.024 0.000 2.517 22 D HA 0.346 4.986 4.640 0.000 0.000 0.220 22 D C 1.682 177.972 176.300 -0.018 0.000 1.158 22 D CA -0.588 53.401 54.000 -0.018 0.000 0.992 22 D CB 0.149 40.937 40.800 -0.021 0.000 1.058 22 D HN 0.134 nan 8.370 nan 0.000 0.516 23 L N 3.168 124.390 121.223 -0.002 0.000 2.012 23 L HA -0.160 4.180 4.340 0.000 0.000 0.210 23 L C 1.342 178.222 176.870 0.016 0.000 1.073 23 L CA 1.940 56.787 54.840 0.013 0.000 0.748 23 L CB -0.364 41.713 42.059 0.031 0.000 0.891 23 L HN 0.236 nan 8.230 nan 0.000 0.431 24 D N -0.417 119.994 120.400 0.019 0.000 2.144 24 D HA -0.134 4.506 4.640 0.000 0.000 0.199 24 D C 2.133 178.449 176.300 0.028 0.000 0.984 24 D CA 1.407 55.424 54.000 0.027 0.000 0.834 24 D CB -0.596 40.218 40.800 0.022 0.000 0.955 24 D HN 0.533 nan 8.370 nan 0.000 0.465 25 G N 0.589 109.397 108.800 0.013 0.000 2.422 25 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 25 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 25 G C 1.792 176.704 174.900 0.020 0.000 1.146 25 G CA 0.318 45.425 45.100 0.012 0.000 0.769 25 G HN 0.266 nan 8.290 nan 0.000 0.547 26 I N 0.315 120.883 120.570 -0.002 0.000 2.163 26 I HA -0.140 4.030 4.170 0.000 0.000 0.240 26 I C 2.772 178.971 176.117 0.137 0.000 1.081 26 I CA 0.557 61.858 61.300 0.000 0.000 1.353 26 I CB -0.364 37.501 38.000 -0.225 0.000 1.054 26 I HN 0.007 nan 8.210 nan 0.000 0.407 27 V N 1.305 121.290 119.914 0.118 0.000 2.392 27 V HA -0.305 3.816 4.120 0.000 0.000 0.249 27 V C 2.648 178.875 176.094 0.221 0.000 1.059 27 V CA 1.920 64.344 62.300 0.206 0.000 1.051 27 V CB -1.096 30.791 31.823 0.108 0.000 0.658 27 V HN 0.520 nan 8.190 nan 0.000 0.455 28 A N -0.436 122.457 122.820 0.122 0.000 2.125 28 A HA -0.065 4.255 4.320 0.000 0.000 0.219 28 A C 2.099 179.721 177.584 0.063 0.000 1.156 28 A CA 1.283 53.372 52.037 0.086 0.000 0.671 28 A CB -0.464 18.570 19.000 0.055 0.000 0.794 28 A HN 0.567 nan 8.150 nan 0.000 0.459 29 L N -1.950 119.285 121.223 0.020 0.000 2.418 29 L HA 0.117 4.457 4.340 0.000 0.000 0.218 29 L C 0.102 176.798 176.870 -0.289 0.000 1.125 29 L CA -0.105 54.644 54.840 -0.151 0.000 0.835 29 L CB -0.230 41.648 42.059 -0.303 0.000 0.953 29 L HN 0.273 nan 8.230 nan 0.000 0.454 30 F N 0.190 120.096 119.950 -0.072 0.000 2.379 30 F HA 0.504 5.031 4.527 -0.000 0.000 0.332 30 F C 0.897 176.668 175.800 -0.049 0.000 1.096 30 F CA -0.944 56.997 58.000 -0.098 0.000 1.105 30 F CB 0.713 39.664 39.000 -0.083 0.000 1.189 30 F HN -0.202 nan 8.300 nan 0.000 0.515 31 A N 1.343 124.253 122.820 0.150 0.000 2.366 31 A HA 0.078 4.398 4.320 0.000 0.000 0.249 31 A C 1.426 179.063 177.584 0.088 0.000 1.084 31 A CA -0.201 51.889 52.037 0.088 0.000 0.794 31 A CB 0.077 19.109 19.000 0.054 0.000 1.034 31 A HN 0.907 nan 8.150 nan 0.000 0.491 32 D N -0.141 120.293 120.400 0.056 0.000 2.218 32 D HA -0.161 4.479 4.640 0.000 0.000 0.204 32 D C 0.194 176.507 176.300 0.022 0.000 0.976 32 D CA 1.586 55.609 54.000 0.038 0.000 0.853 32 D CB 0.102 40.919 40.800 0.029 0.000 0.939 32 D HN 0.669 nan 8.370 nan 0.000 0.481 33 D N -0.114 120.298 120.400 0.020 0.000 2.525 33 D HA 0.203 4.843 4.640 0.000 0.000 0.229 33 D C 0.206 176.506 176.300 0.001 0.000 1.202 33 D CA -0.417 53.586 54.000 0.005 0.000 0.828 33 D CB -0.043 40.759 40.800 0.004 0.000 1.008 33 D HN 0.067 nan 8.370 nan 0.000 0.493 34 A N 0.692 123.521 122.820 0.014 0.000 2.346 34 A HA 0.546 4.866 4.320 0.000 0.000 0.252 34 A C 0.591 178.147 177.584 -0.047 0.000 1.089 34 A CA -0.061 51.988 52.037 0.020 0.000 0.797 34 A CB 0.255 19.337 19.000 0.137 0.000 1.047 34 A HN 0.381 nan 8.150 nan 0.000 0.494 35 T N -1.620 112.901 114.554 -0.055 0.000 2.886 35 T HA 0.594 4.944 4.350 0.000 0.000 0.292 35 T C -0.916 173.711 174.700 -0.121 0.000 1.012 35 T CA -0.641 61.400 62.100 -0.099 0.000 0.982 35 T CB 1.172 69.993 68.868 -0.078 0.000 1.018 35 T HN 0.617 nan 8.240 nan 0.000 0.451 36 V N 2.711 122.506 119.914 -0.198 0.000 2.448 36 V HA 0.542 4.662 4.120 0.000 0.000 0.295 36 V C -0.123 175.812 176.094 -0.266 0.000 1.025 36 V CA -0.655 61.503 62.300 -0.237 0.000 0.859 36 V CB 1.432 33.017 31.823 -0.397 0.000 0.988 36 V HN 1.058 nan 8.190 nan 0.000 0.431 37 E N 4.383 124.476 120.200 -0.178 0.000 2.255 37 E HA 0.399 4.749 4.350 0.000 0.000 0.245 37 E C -0.820 175.704 176.600 -0.127 0.000 0.909 37 E CA -0.374 55.928 56.400 -0.164 0.000 0.747 37 E CB 0.757 30.395 29.700 -0.103 0.000 1.215 37 E HN 0.718 nan 8.360 nan 0.000 0.424 38 N N 5.102 123.681 118.700 -0.202 0.000 2.540 38 N HA 0.343 5.083 4.740 0.000 0.000 0.275 38 N C -2.728 172.783 175.510 0.002 0.000 1.053 38 N CA -1.511 51.521 53.050 -0.030 0.000 0.876 38 N CB 1.435 39.925 38.487 0.006 0.000 1.284 38 N HN 0.228 nan 8.380 nan 0.000 0.518 39 P HA 0.217 nan 4.420 nan 0.000 0.281 39 P C -0.428 176.744 177.300 -0.214 0.000 1.281 39 P CA -0.522 62.396 63.100 -0.303 0.000 0.811 39 P CB 1.076 32.155 31.700 -1.035 0.000 1.154 40 V N 0.499 120.305 119.914 -0.180 0.000 2.720 40 V HA 0.226 4.346 4.120 0.000 0.000 0.307 40 V C 1.748 177.757 176.094 -0.143 0.000 1.071 40 V CA 2.341 64.567 62.300 -0.123 0.000 1.199 40 V CB -0.393 31.380 31.823 -0.083 0.000 0.900 40 V HN 1.126 nan 8.190 nan 0.000 0.494 41 G N 3.617 112.351 108.800 -0.110 0.000 2.238 41 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 41 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 41 G C 0.311 175.154 174.900 -0.095 0.000 0.996 41 G CA 0.207 45.248 45.100 -0.099 0.000 0.632 41 G HN 1.266 nan 8.290 nan 0.000 0.503 42 S N 0.040 115.675 115.700 -0.109 0.000 2.713 42 S HA 0.664 5.134 4.470 0.000 0.000 0.283 42 S C -0.025 174.519 174.600 -0.093 0.000 1.161 42 S CA 0.104 58.247 58.200 -0.095 0.000 0.999 42 S CB 2.290 65.431 63.200 -0.099 0.000 1.039 42 S HN 0.599 nan 8.310 nan 0.000 0.548 43 E N 1.650 121.802 120.200 -0.080 0.000 2.417 43 E HA 0.287 4.637 4.350 0.000 0.000 0.261 43 E C -2.414 174.120 176.600 -0.110 0.000 1.000 43 E CA -1.273 55.079 56.400 -0.080 0.000 0.919 43 E CB -0.090 29.573 29.700 -0.062 0.000 0.955 43 E HN 0.408 nan 8.360 nan 0.000 0.455 44 P HA 0.143 nan 4.420 nan 0.000 0.272 44 P C -1.020 176.188 177.300 -0.152 0.000 1.223 44 P CA -0.138 62.876 63.100 -0.144 0.000 0.784 44 P CB 0.601 32.233 31.700 -0.114 0.000 0.923 45 R N 1.338 121.712 120.500 -0.210 0.000 2.265 45 R HA 0.490 4.830 4.340 0.000 0.000 0.328 45 R C -0.512 175.692 176.300 -0.161 0.000 0.969 45 R CA -0.272 55.715 56.100 -0.189 0.000 0.832 45 R CB 0.511 30.645 30.300 -0.277 0.000 1.139 45 R HN 0.360 nan 8.270 nan 0.000 0.457 46 S N 0.695 116.329 115.700 -0.109 0.000 2.473 46 S HA 0.805 5.276 4.470 0.000 0.000 0.307 46 S C -0.034 174.525 174.600 -0.069 0.000 1.094 46 S CA -0.230 57.916 58.200 -0.089 0.000 1.070 46 S CB 2.059 65.219 63.200 -0.067 0.000 1.019 46 S HN 0.916 nan 8.310 nan 0.000 0.480 47 G N 1.968 110.728 108.800 -0.066 0.000 2.690 47 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 47 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 47 G C 0.437 175.309 174.900 -0.047 0.000 1.277 47 G CA -0.321 44.754 45.100 -0.042 0.000 0.799 47 G HN 0.592 nan 8.290 nan 0.000 0.613 48 T N 1.166 115.707 114.554 -0.021 0.000 2.635 48 T HA -0.064 4.286 4.350 0.000 0.000 0.267 48 T C 2.949 177.647 174.700 -0.003 0.000 1.040 48 T CA 3.350 65.445 62.100 -0.009 0.000 1.156 48 T CB -0.572 68.305 68.868 0.015 0.000 0.863 48 T HN 1.743 nan 8.240 nan 0.000 0.430 49 A N 1.509 124.329 122.820 0.000 0.000 1.883 49 A HA 0.081 4.401 4.320 0.000 0.000 0.217 49 A C 2.675 180.265 177.584 0.009 0.000 1.186 49 A CA 2.100 54.142 52.037 0.008 0.000 0.624 49 A CB -1.224 17.778 19.000 0.004 0.000 0.822 49 A HN 0.543 nan 8.150 nan 0.000 0.444 50 A N -0.370 122.445 122.820 -0.008 0.000 1.930 50 A HA -0.031 4.289 4.320 0.000 0.000 0.217 50 A C 2.121 179.709 177.584 0.008 0.000 1.175 50 A CA 1.462 53.494 52.037 -0.009 0.000 0.627 50 A CB -0.562 18.416 19.000 -0.038 0.000 0.815 50 A HN 0.511 nan 8.150 nan 0.000 0.443 51 I N -1.140 119.416 120.570 -0.025 0.000 2.252 51 I HA -0.212 3.958 4.170 0.000 0.000 0.245 51 I C 2.692 178.909 176.117 0.166 0.000 1.102 51 I CA 1.491 62.787 61.300 -0.007 0.000 1.385 51 I CB -0.322 37.554 38.000 -0.208 0.000 1.064 51 I HN 0.380 nan 8.210 nan 0.000 0.414 52 R N 1.225 121.789 120.500 0.107 0.000 2.081 52 R HA -0.240 4.100 4.340 0.000 0.000 0.235 52 R C 2.241 178.616 176.300 0.124 0.000 1.131 52 R CA 1.913 58.092 56.100 0.132 0.000 0.960 52 R CB -0.208 30.136 30.300 0.072 0.000 0.856 52 R HN 0.361 nan 8.270 nan 0.000 0.436 53 E N -0.463 119.789 120.200 0.086 0.000 2.077 53 E HA -0.236 4.114 4.350 0.000 0.000 0.193 53 E C 1.739 178.373 176.600 0.056 0.000 0.989 53 E CA 1.354 57.789 56.400 0.058 0.000 0.800 53 E CB -0.247 29.479 29.700 0.044 0.000 0.746 53 E HN 0.369 nan 8.360 nan 0.000 0.452 54 F N 0.442 120.348 119.950 -0.074 0.000 2.069 54 F HA -0.260 4.267 4.527 0.000 0.000 0.298 54 F C 1.766 177.448 175.800 -0.195 0.000 1.113 54 F CA 1.794 59.690 58.000 -0.173 0.000 1.214 54 F CB -0.677 38.144 39.000 -0.298 0.000 0.978 54 F HN 0.083 nan 8.300 nan 0.000 0.474 55 Y N 0.038 120.245 120.300 -0.155 0.000 2.352 55 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 55 Y C 2.570 178.359 175.900 -0.186 0.000 1.136 55 Y CA 0.943 58.903 58.100 -0.235 0.000 1.227 55 Y CB -0.923 37.540 38.460 0.006 0.000 0.991 55 Y HN 0.197 nan 8.280 nan 0.000 0.545 56 A N 0.587 123.416 122.820 0.015 0.000 1.902 56 A HA -0.209 4.111 4.320 0.000 0.000 0.217 56 A C 2.026 179.565 177.584 -0.075 0.000 1.181 56 A CA 1.951 53.983 52.037 -0.009 0.000 0.623 56 A CB -0.568 18.436 19.000 0.007 0.000 0.818 56 A HN 0.442 nan 8.150 nan 0.000 0.443 57 N N 0.155 118.772 118.700 -0.137 0.000 2.216 57 N HA -0.069 4.671 4.740 0.000 0.000 0.183 57 N C 1.870 177.244 175.510 -0.227 0.000 1.017 57 N CA 1.422 54.376 53.050 -0.160 0.000 0.861 57 N CB -0.380 38.014 38.487 -0.156 0.000 0.986 57 N HN 0.415 nan 8.380 nan 0.000 0.428 58 S N 1.153 116.636 115.700 -0.362 0.000 2.399 58 S HA 0.053 4.523 4.470 0.000 0.000 0.231 58 S C 1.787 176.267 174.600 -0.199 0.000 1.022 58 S CA 0.578 58.557 58.200 -0.370 0.000 0.983 58 S CB -0.058 62.807 63.200 -0.559 0.000 0.803 58 S HN 0.274 nan 8.310 nan 0.000 0.480 59 L N 0.952 122.102 121.223 -0.122 0.000 2.627 59 L HA 0.201 4.542 4.340 0.000 0.000 0.232 59 L C 1.936 178.770 176.870 -0.061 0.000 1.150 59 L CA 0.075 54.876 54.840 -0.064 0.000 0.917 59 L CB -0.145 41.901 42.059 -0.021 0.000 1.104 59 L HN 0.106 nan 8.230 nan 0.000 0.445 60 K N 0.587 120.936 120.400 -0.085 0.000 2.103 60 K HA -0.078 4.242 4.320 0.000 0.000 0.207 60 K C 0.573 177.146 176.600 -0.046 0.000 1.048 60 K CA 1.203 57.454 56.287 -0.061 0.000 0.930 60 K CB 0.174 32.631 32.500 -0.072 0.000 0.716 60 K HN 0.022 nan 8.250 nan 0.000 0.444 61 L N 1.944 123.127 121.223 -0.067 0.000 2.334 61 L HA 0.420 4.760 4.340 0.000 0.000 0.273 61 L C -2.308 174.553 176.870 -0.014 0.000 1.013 61 L CA -2.353 52.467 54.840 -0.034 0.000 0.816 61 L CB 1.091 43.117 42.059 -0.055 0.000 1.278 61 L HN 0.062 nan 8.230 nan 0.000 0.431 62 P HA 0.167 nan 4.420 nan 0.000 0.267 62 P C -1.005 176.341 177.300 0.077 0.000 1.205 62 P CA 0.014 63.139 63.100 0.041 0.000 0.765 62 P CB 0.784 32.512 31.700 0.048 0.000 0.828 63 L N 2.441 123.703 121.223 0.065 0.000 2.346 63 L HA 0.677 5.017 4.340 0.000 0.000 0.274 63 L C 0.369 177.294 176.870 0.093 0.000 1.007 63 L CA -1.054 53.849 54.840 0.106 0.000 0.818 63 L CB 2.035 44.141 42.059 0.078 0.000 1.284 63 L HN 0.339 nan 8.230 nan 0.000 0.424 64 A N 3.436 126.327 122.820 0.118 0.000 2.293 64 A HA 0.714 5.034 4.320 0.000 0.000 0.312 64 A C -0.708 176.941 177.584 0.110 0.000 1.309 64 A CA -0.443 51.647 52.037 0.087 0.000 0.839 64 A CB 0.826 19.869 19.000 0.071 0.000 1.155 64 A HN 0.390 nan 8.150 nan 0.000 0.501 65 V N 2.671 122.645 119.914 0.100 0.000 2.513 65 V HA 0.683 4.803 4.120 0.000 0.000 0.299 65 V C -0.085 176.082 176.094 0.123 0.000 1.035 65 V CA -0.454 61.935 62.300 0.149 0.000 0.889 65 V CB 1.553 33.449 31.823 0.122 0.000 0.988 65 V HN 0.982 nan 8.190 nan 0.000 0.440 66 E N 4.597 124.907 120.200 0.183 0.000 2.321 66 E HA 0.499 4.849 4.350 0.000 0.000 0.278 66 E C -1.706 175.018 176.600 0.207 0.000 0.902 66 E CA -0.847 55.635 56.400 0.137 0.000 0.758 66 E CB 2.025 31.780 29.700 0.092 0.000 1.213 66 E HN 0.587 nan 8.360 nan 0.000 0.426 67 L N 3.337 124.648 121.223 0.147 0.000 2.416 67 L HA 0.189 4.529 4.340 0.000 0.000 0.272 67 L C 1.297 178.255 176.870 0.147 0.000 1.161 67 L CA 0.322 55.272 54.840 0.183 0.000 0.845 67 L CB 0.882 42.986 42.059 0.074 0.000 1.119 67 L HN 0.861 nan 8.230 nan 0.000 0.464 68 T N -1.203 113.453 114.554 0.170 0.000 3.054 68 T HA 0.247 4.597 4.350 0.000 0.000 0.255 68 T C 0.492 175.240 174.700 0.079 0.000 1.035 68 T CA -0.128 62.034 62.100 0.103 0.000 0.941 68 T CB 0.413 69.334 68.868 0.088 0.000 1.026 68 T HN 0.616 nan 8.240 nan 0.000 0.533 69 Q N 0.729 120.585 119.800 0.094 0.000 2.648 69 Q HA 0.305 4.645 4.340 0.000 0.000 0.300 69 Q C -1.278 174.759 176.000 0.062 0.000 0.954 69 Q CA -1.125 54.718 55.803 0.067 0.000 0.757 69 Q CB 1.937 30.716 28.738 0.067 0.000 1.482 69 Q HN 0.581 nan 8.270 nan 0.000 0.437 70 E N 0.219 120.442 120.200 0.039 0.000 2.418 70 E HA 0.207 4.557 4.350 0.000 0.000 0.261 70 E C -0.548 176.072 176.600 0.033 0.000 1.070 70 E CA -0.278 56.135 56.400 0.022 0.000 0.931 70 E CB 0.562 30.269 29.700 0.011 0.000 0.954 70 E HN 0.154 nan 8.360 nan 0.000 0.439 71 V N 2.406 122.323 119.914 0.006 0.000 2.649 71 V HA 0.171 4.291 4.120 0.000 0.000 0.292 71 V C 0.218 176.315 176.094 0.005 0.000 1.055 71 V CA -0.363 61.941 62.300 0.007 0.000 1.023 71 V CB 0.914 32.693 31.823 -0.073 0.000 0.992 71 V HN 0.587 nan 8.190 nan 0.000 0.480 72 R N 2.880 123.392 120.500 0.020 0.000 2.295 72 R HA 0.754 5.094 4.340 0.000 0.000 0.324 72 R C -0.463 175.835 176.300 -0.004 0.000 0.968 72 R CA -0.020 56.081 56.100 0.002 0.000 0.837 72 R CB 1.616 31.915 30.300 -0.003 0.000 1.133 72 R HN 0.912 nan 8.270 nan 0.000 0.450 73 A N 1.920 124.732 122.820 -0.013 0.000 2.408 73 A HA 0.779 5.099 4.320 0.000 0.000 0.295 73 A C -1.443 176.133 177.584 -0.014 0.000 1.040 73 A CA -0.778 51.249 52.037 -0.017 0.000 0.707 73 A CB 1.734 20.699 19.000 -0.059 0.000 1.235 73 A HN 0.498 nan 8.150 nan 0.000 0.418 74 V N 1.481 121.398 119.914 0.006 0.000 3.108 74 V HA 0.608 4.728 4.120 0.000 0.000 0.287 74 V C 0.176 176.291 176.094 0.035 0.000 1.436 74 V CA 0.410 62.717 62.300 0.011 0.000 1.001 74 V CB 1.677 33.510 31.823 0.016 0.000 1.141 74 V HN 2.831 nan 8.190 nan 0.000 0.443 75 A N 5.140 127.976 122.820 0.028 0.000 1.999 75 A HA -0.153 4.167 4.320 0.000 0.000 0.261 75 A C 0.997 178.629 177.584 0.079 0.000 1.316 75 A CA 1.452 53.516 52.037 0.045 0.000 0.752 75 A CB -1.720 17.310 19.000 0.050 0.000 1.166 75 A HN 2.028 nan 8.150 nan 0.000 0.311 76 N N -1.306 117.435 118.700 0.069 0.000 2.732 76 N HA -0.186 4.555 4.740 0.000 0.000 0.250 76 N C -0.051 175.634 175.510 0.292 0.000 1.097 76 N CA 2.092 55.227 53.050 0.141 0.000 0.812 76 N CB -0.893 37.684 38.487 0.150 0.000 1.148 76 N HN 1.014 nan 8.380 nan 0.000 0.572 77 E N -0.592 119.757 120.200 0.250 0.000 2.367 77 E HA 0.815 5.165 4.350 0.000 0.000 0.273 77 E C -0.815 175.954 176.600 0.281 0.000 0.903 77 E CA -0.729 55.894 56.400 0.371 0.000 0.764 77 E CB 2.334 32.250 29.700 0.359 0.000 1.252 77 E HN 0.230 nan 8.360 nan 0.000 0.446 78 A N 0.960 123.992 122.820 0.352 0.000 2.520 78 A HA 0.851 5.171 4.320 0.000 0.000 0.298 78 A C -1.601 176.025 177.584 0.070 0.000 1.051 78 A CA -0.413 51.737 52.037 0.188 0.000 0.690 78 A CB 1.795 20.945 19.000 0.251 0.000 1.281 78 A HN 0.566 nan 8.150 nan 0.000 0.402 79 A N 0.937 123.750 122.820 -0.012 0.000 2.475 79 A HA 0.975 5.295 4.320 0.000 0.000 0.301 79 A C -0.984 176.672 177.584 0.119 0.000 1.059 79 A CA -0.519 51.471 52.037 -0.079 0.000 0.710 79 A CB 0.882 19.725 19.000 -0.262 0.000 1.288 79 A HN 1.978 nan 8.150 nan 0.000 0.408 80 F N -0.823 119.082 119.950 -0.076 0.000 2.654 80 F HA 0.851 5.379 4.527 0.001 0.000 0.308 80 F C -0.244 175.674 175.800 0.195 0.000 1.108 80 F CA -1.091 56.912 58.000 0.005 0.000 0.957 80 F CB 1.271 40.219 39.000 -0.086 0.000 1.309 80 F HN 0.825 nan 8.300 nan 0.000 0.446 81 A N 2.767 125.784 122.820 0.328 0.000 2.324 81 A HA 0.943 5.263 4.320 0.000 0.000 0.330 81 A C -1.174 176.694 177.584 0.474 0.000 1.165 81 A CA -0.560 51.637 52.037 0.266 0.000 0.813 81 A CB 0.559 19.634 19.000 0.124 0.000 1.197 81 A HN 1.311 nan 8.150 nan 0.000 0.484 82 F N 0.156 120.172 119.950 0.110 0.000 2.877 82 F HA 0.785 5.312 4.527 0.000 0.000 0.319 82 F C -1.439 174.412 175.800 0.085 0.000 1.174 82 F CA -1.404 56.677 58.000 0.136 0.000 0.903 82 F CB 0.844 39.995 39.000 0.252 0.000 1.357 82 F HN 0.488 nan 8.300 nan 0.000 0.472 83 I N 0.123 120.788 120.570 0.158 0.000 2.828 83 I HA 0.830 5.000 4.170 0.000 0.000 0.302 83 I C -1.306 174.904 176.117 0.155 0.000 1.101 83 I CA -1.873 59.431 61.300 0.006 0.000 1.031 83 I CB 1.569 39.580 38.000 0.018 0.000 1.231 83 I HN 0.533 nan 8.210 nan 0.000 0.427 84 V N 2.858 122.818 119.914 0.076 0.000 2.482 84 V HA 0.649 4.769 4.120 0.000 0.000 0.295 84 V C -0.298 175.868 176.094 0.120 0.000 1.026 84 V CA -0.254 62.151 62.300 0.174 0.000 0.856 84 V CB 1.361 33.315 31.823 0.220 0.000 1.001 84 V HN 0.882 nan 8.190 nan 0.000 0.424 85 S N 5.411 121.177 115.700 0.110 0.000 2.501 85 S HA 0.964 5.434 4.470 0.000 0.000 0.301 85 S C -0.736 173.927 174.600 0.105 0.000 1.096 85 S CA -0.527 57.660 58.200 -0.022 0.000 1.063 85 S CB 1.530 64.713 63.200 -0.029 0.000 1.042 85 S HN 0.743 nan 8.310 nan 0.000 0.494 86 F N -0.867 119.102 119.950 0.031 0.000 2.773 86 F HA 0.628 5.155 4.527 -0.000 0.000 0.314 86 F C -1.288 174.546 175.800 0.057 0.000 1.160 86 F CA -1.160 56.863 58.000 0.039 0.000 0.920 86 F CB 0.915 39.936 39.000 0.035 0.000 1.323 86 F HN 0.379 nan 8.300 nan 0.000 0.457 87 E N 0.842 121.231 120.200 0.316 0.000 2.158 87 E HA 0.243 4.593 4.350 0.000 0.000 0.271 87 E C -2.119 174.709 176.600 0.380 0.000 0.911 87 E CA -0.898 55.634 56.400 0.220 0.000 0.767 87 E CB 2.415 32.184 29.700 0.115 0.000 1.120 87 E HN 0.629 nan 8.360 nan 0.000 0.405 88 Y N 4.041 124.469 120.300 0.213 0.000 2.587 88 Y HA 0.061 4.611 4.550 0.000 0.000 0.328 88 Y C -0.401 175.558 175.900 0.099 0.000 0.980 88 Y CA -0.882 57.336 58.100 0.196 0.000 1.272 88 Y CB 0.173 38.791 38.460 0.263 0.000 1.094 88 Y HN 0.473 nan 8.280 nan 0.000 0.503 89 Q N 4.132 123.773 119.800 -0.265 0.000 2.451 89 Q HA -0.236 4.104 4.340 0.000 0.000 0.305 89 Q C 0.939 176.836 176.000 -0.173 0.000 1.345 89 Q CA 1.457 57.071 55.803 -0.315 0.000 0.854 89 Q CB -1.710 26.662 28.738 -0.610 0.000 1.162 89 Q HN 1.289 nan 8.270 nan 0.000 0.440 90 G N -0.234 108.524 108.800 -0.069 0.000 3.178 90 G HA2 -0.280 3.681 3.960 0.000 0.000 0.200 90 G HA3 -0.280 3.681 3.960 0.000 0.000 0.200 90 G C -0.083 174.814 174.900 -0.005 0.000 1.831 90 G CA -0.139 44.940 45.100 -0.035 0.000 1.470 90 G HN 0.480 nan 8.290 nan 0.000 0.591 91 R N 2.190 122.693 120.500 0.004 0.000 2.594 91 R HA 0.509 4.849 4.340 0.000 0.000 0.272 91 R C -0.157 176.156 176.300 0.022 0.000 1.074 91 R CA 0.054 56.165 56.100 0.019 0.000 1.105 91 R CB 0.748 31.068 30.300 0.034 0.000 1.008 91 R HN 0.583 nan 8.270 nan 0.000 0.472 92 K N 1.307 121.696 120.400 -0.019 0.000 2.172 92 K HA 0.235 4.555 4.320 0.000 0.000 0.276 92 K C -1.019 175.484 176.600 -0.161 0.000 1.013 92 K CA -0.347 55.892 56.287 -0.080 0.000 0.913 92 K CB 1.168 33.629 32.500 -0.065 0.000 1.055 92 K HN 0.663 nan 8.250 nan 0.000 0.461 93 T N 2.415 116.737 114.554 -0.388 0.000 2.887 93 T HA 0.411 4.761 4.350 0.000 0.000 0.288 93 T C -1.240 173.118 174.700 -0.570 0.000 1.021 93 T CA -0.663 61.149 62.100 -0.480 0.000 1.000 93 T CB 1.642 70.145 68.868 -0.608 0.000 1.034 93 T HN 0.304 nan 8.240 nan 0.000 0.467 94 V N 3.075 122.826 119.914 -0.272 0.000 2.483 94 V HA 0.480 4.600 4.120 0.000 0.000 0.297 94 V C -0.426 175.639 176.094 -0.048 0.000 1.027 94 V CA -0.771 61.437 62.300 -0.154 0.000 0.855 94 V CB 1.765 33.551 31.823 -0.062 0.000 0.995 94 V HN 0.710 nan 8.190 nan 0.000 0.424 95 V N 3.769 123.639 119.914 -0.073 0.000 2.435 95 V HA 0.758 4.878 4.120 0.000 0.000 0.290 95 V C 0.451 176.440 176.094 -0.175 0.000 1.030 95 V CA -0.388 61.845 62.300 -0.112 0.000 0.881 95 V CB 1.753 33.463 31.823 -0.189 0.000 0.983 95 V HN 0.973 nan 8.190 nan 0.000 0.445 96 A N 7.446 130.180 122.820 -0.144 0.000 2.644 96 A HA 0.832 5.152 4.320 0.000 0.000 0.343 96 A C -2.673 174.750 177.584 -0.269 0.000 1.324 96 A CA -1.370 50.543 52.037 -0.206 0.000 0.846 96 A CB 0.359 19.341 19.000 -0.031 0.000 1.128 96 A HN 0.632 nan 8.150 nan 0.000 0.484 97 P HA 0.682 nan 4.420 nan 0.000 0.289 97 P C -0.615 176.486 177.300 -0.333 0.000 1.300 97 P CA -0.715 62.179 63.100 -0.343 0.000 0.828 97 P CB 1.131 32.625 31.700 -0.343 0.000 1.235 98 I N 0.451 120.980 120.570 -0.067 0.000 2.447 98 I HA 0.303 4.473 4.170 0.000 0.000 0.287 98 I C -0.782 175.335 176.117 0.001 0.000 1.023 98 I CA -0.536 60.743 61.300 -0.034 0.000 1.083 98 I CB 1.765 39.760 38.000 -0.007 0.000 1.245 98 I HN 0.109 nan 8.210 nan 0.000 0.434 99 D N 4.013 124.290 120.400 -0.205 0.000 2.163 99 D HA 0.339 4.979 4.640 0.000 0.000 0.248 99 D C -0.629 175.564 176.300 -0.179 0.000 1.035 99 D CA 0.056 53.925 54.000 -0.219 0.000 0.872 99 D CB 1.251 41.694 40.800 -0.595 0.000 1.183 99 D HN 0.306 nan 8.370 nan 0.000 0.445 100 H N 2.597 121.704 119.070 0.061 0.000 2.646 100 H HA 0.316 4.872 4.556 -0.000 0.000 0.328 100 H C -1.248 174.311 175.328 0.384 0.000 0.998 100 H CA -0.509 55.627 56.048 0.146 0.000 1.225 100 H CB 0.150 29.976 29.762 0.105 0.000 1.457 100 H HN 0.145 nan 8.280 nan 0.000 0.505 101 F N 3.651 123.803 119.950 0.338 0.000 2.443 101 F HA 0.515 5.042 4.527 -0.000 0.000 0.335 101 F C 0.626 176.526 175.800 0.167 0.000 1.104 101 F CA -0.762 57.298 58.000 0.100 0.000 1.013 101 F CB 1.214 40.179 39.000 -0.059 0.000 1.136 101 F HN 0.360 nan 8.300 nan 0.000 0.470 102 R N 2.913 123.479 120.500 0.109 0.000 2.480 102 R HA 0.521 4.861 4.340 0.000 0.000 0.306 102 R C -1.596 174.692 176.300 -0.019 0.000 0.958 102 R CA -0.715 55.473 56.100 0.147 0.000 0.861 102 R CB 1.818 32.156 30.300 0.064 0.000 1.171 102 R HN 0.349 nan 8.270 nan 0.000 0.445 103 F N 1.755 121.760 119.950 0.092 0.000 2.450 103 F HA 0.296 4.823 4.527 -0.000 0.000 0.332 103 F C 1.203 177.036 175.800 0.055 0.000 1.093 103 F CA -0.747 57.294 58.000 0.068 0.000 1.003 103 F CB 1.166 40.228 39.000 0.104 0.000 1.151 103 F HN 0.515 nan 8.300 nan 0.000 0.474 104 N N 0.229 119.054 118.700 0.207 0.000 2.405 104 N HA 0.290 5.030 4.740 0.000 0.000 0.269 104 N C 1.128 176.719 175.510 0.134 0.000 1.249 104 N CA -0.303 52.825 53.050 0.131 0.000 0.974 104 N CB 0.841 39.375 38.487 0.078 0.000 1.204 104 N HN 0.699 nan 8.380 nan 0.000 0.565 105 G N -0.765 108.084 108.800 0.081 0.000 2.450 105 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 105 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 105 G C 1.290 176.211 174.900 0.036 0.000 1.130 105 G CA 0.817 45.949 45.100 0.053 0.000 0.760 105 G HN 0.733 nan 8.290 nan 0.000 0.557 106 A N -0.418 122.428 122.820 0.045 0.000 2.235 106 A HA 0.456 4.777 4.320 0.000 0.000 0.208 106 A C 2.028 179.628 177.584 0.026 0.000 1.172 106 A CA 1.306 53.356 52.037 0.021 0.000 0.786 106 A CB -0.427 18.591 19.000 0.029 0.000 0.804 106 A HN 1.595 nan 8.150 nan 0.000 0.479 107 G N -1.075 107.792 108.800 0.113 0.000 2.141 107 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 107 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 107 G C 0.075 175.283 174.900 0.513 0.000 0.982 107 G CA 0.316 45.573 45.100 0.263 0.000 0.662 107 G HN 0.382 nan 8.290 nan 0.000 0.527 108 K N 0.291 120.854 120.400 0.272 0.000 2.098 108 K HA 0.605 4.925 4.320 0.000 0.000 0.258 108 K C 0.553 177.119 176.600 -0.057 0.000 0.973 108 K CA -0.746 55.614 56.287 0.121 0.000 0.898 108 K CB 1.978 34.514 32.500 0.061 0.000 1.057 108 K HN 0.093 nan 8.250 nan 0.000 0.447 109 V N 2.727 122.407 119.914 -0.390 0.000 2.439 109 V HA 0.002 4.122 4.120 0.000 0.000 0.271 109 V C 1.253 177.183 176.094 -0.273 0.000 1.040 109 V CA 0.006 61.880 62.300 -0.709 0.000 1.002 109 V CB 1.082 32.142 31.823 -1.273 0.000 1.000 109 V HN 0.603 nan 8.190 nan 0.000 0.477 110 V N 4.174 123.979 119.914 -0.182 0.000 3.565 110 V HA 0.300 4.420 4.120 0.000 0.000 0.260 110 V C 0.809 176.879 176.094 -0.039 0.000 1.231 110 V CA 1.103 63.377 62.300 -0.043 0.000 1.100 110 V CB 0.997 32.812 31.823 -0.012 0.000 0.807 110 V HN 0.793 nan 8.190 nan 0.000 0.454 111 S N 1.082 116.721 115.700 -0.101 0.000 2.619 111 S HA 0.602 5.072 4.470 0.000 0.000 0.280 111 S C -1.109 173.425 174.600 -0.111 0.000 1.150 111 S CA -0.542 57.615 58.200 -0.073 0.000 0.978 111 S CB 1.425 64.589 63.200 -0.060 0.000 1.041 111 S HN 0.197 nan 8.310 nan 0.000 0.485 112 M N 5.178 124.752 119.600 -0.044 0.000 2.093 112 M HA 0.494 4.974 4.480 0.000 0.000 0.297 112 M C -1.464 174.883 176.300 0.078 0.000 0.938 112 M CA -0.206 55.087 55.300 -0.012 0.000 0.920 112 M CB 1.058 33.699 32.600 0.067 0.000 1.517 112 M HN 0.757 nan 8.290 nan 0.000 0.427 113 R N 2.942 123.531 120.500 0.149 0.000 2.409 113 R HA 0.754 5.094 4.340 0.000 0.000 0.313 113 R C -0.667 175.745 176.300 0.187 0.000 0.953 113 R CA -0.565 55.600 56.100 0.108 0.000 0.849 113 R CB 1.760 32.083 30.300 0.038 0.000 1.171 113 R HN 0.734 nan 8.270 nan 0.000 0.458 114 A N 4.972 127.910 122.820 0.196 0.000 2.260 114 A HA 0.440 4.760 4.320 0.000 0.000 0.314 114 A C -0.331 177.387 177.584 0.224 0.000 1.257 114 A CA -0.581 51.637 52.037 0.302 0.000 0.871 114 A CB 0.478 19.774 19.000 0.495 0.000 1.166 114 A HN 0.655 nan 8.150 nan 0.000 0.522 115 L N 3.972 125.319 121.223 0.207 0.000 2.265 115 L HA 0.704 5.044 4.340 0.000 0.000 0.289 115 L C -0.985 176.017 176.870 0.221 0.000 1.033 115 L CA -0.328 54.575 54.840 0.105 0.000 0.814 115 L CB 0.499 42.599 42.059 0.068 0.000 1.203 115 L HN 0.816 nan 8.230 nan 0.000 0.423 116 F N 1.288 121.230 119.950 -0.013 0.000 2.690 116 F HA 0.789 5.316 4.527 0.000 0.000 0.311 116 F C -0.379 175.404 175.800 -0.028 0.000 1.111 116 F CA -0.776 57.204 58.000 -0.033 0.000 1.003 116 F CB 0.759 39.731 39.000 -0.046 0.000 1.283 116 F HN 0.361 nan 8.300 nan 0.000 0.442 117 G N 1.085 109.925 108.800 0.068 0.000 3.013 117 G HA2 0.453 4.413 3.960 0.000 0.000 0.278 117 G HA3 0.453 4.413 3.960 0.000 0.000 0.278 117 G C -0.185 174.739 174.900 0.040 0.000 1.353 117 G CA -0.738 44.349 45.100 -0.023 0.000 1.043 117 G HN 0.628 nan 8.290 nan 0.000 0.523 118 E N -0.044 120.153 120.200 -0.005 0.000 2.130 118 E HA -0.134 4.216 4.350 0.000 0.000 0.196 118 E C 2.062 178.621 176.600 -0.068 0.000 0.998 118 E CA 0.891 57.282 56.400 -0.016 0.000 0.806 118 E CB 0.028 29.715 29.700 -0.022 0.000 0.738 118 E HN 0.283 nan 8.360 nan 0.000 0.459 119 K N 0.444 120.808 120.400 -0.060 0.000 2.504 119 K HA -0.024 4.296 4.320 0.000 0.000 0.195 119 K C 0.902 177.397 176.600 -0.176 0.000 1.036 119 K CA 0.418 56.652 56.287 -0.089 0.000 0.984 119 K CB -0.413 32.075 32.500 -0.020 0.000 0.788 119 K HN 0.201 nan 8.250 nan 0.000 0.488 120 N N 0.021 118.637 118.700 -0.141 0.000 2.230 120 N HA 0.175 4.915 4.740 0.000 0.000 0.202 120 N C -0.401 174.938 175.510 -0.285 0.000 1.119 120 N CA -0.050 52.929 53.050 -0.119 0.000 0.851 120 N CB 0.589 39.117 38.487 0.068 0.000 0.990 120 N HN 0.029 nan 8.380 nan 0.000 0.497 121 I N 1.364 121.702 120.570 -0.386 0.000 2.328 121 I HA 0.186 4.356 4.170 0.000 0.000 0.287 121 I C -0.815 175.037 176.117 -0.442 0.000 1.012 121 I CA -0.657 60.483 61.300 -0.266 0.000 1.195 121 I CB 0.604 38.565 38.000 -0.065 0.000 1.350 121 I HN 0.084 nan 8.210 nan 0.000 0.464 122 H N 5.281 124.324 119.070 -0.044 0.000 2.673 122 H HA 0.453 5.009 4.556 -0.000 0.000 0.293 122 H C 0.192 175.477 175.328 -0.071 0.000 1.065 122 H CA -0.581 55.439 56.048 -0.047 0.000 1.236 122 H CB 1.259 30.991 29.762 -0.050 0.000 1.389 122 H HN 0.662 nan 8.280 nan 0.000 0.481 123 A N 3.133 125.967 122.820 0.023 0.000 2.906 123 A HA 0.493 4.814 4.320 0.000 0.000 0.289 123 A C 1.477 179.066 177.584 0.009 0.000 1.675 123 A CA 0.555 52.592 52.037 -0.000 0.000 1.372 123 A CB -1.099 17.915 19.000 0.023 0.000 1.091 123 A HN 1.056 nan 8.150 nan 0.000 0.579 124 G N -0.273 108.520 108.800 -0.011 0.000 2.624 124 G HA2 0.285 4.246 3.960 0.000 0.000 0.190 124 G HA3 0.285 4.246 3.960 0.000 0.000 0.190 124 G C 0.379 175.270 174.900 -0.015 0.000 1.008 124 G CA 0.116 45.209 45.100 -0.011 0.000 0.731 124 G HN 1.743 nan 8.290 nan 0.000 0.478 125 A N 0.000 122.820 122.820 -0.001 0.000 2.254 125 A HA 0.000 4.320 4.320 0.000 0.000 0.244 125 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 125 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486