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 3gp9_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDNCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIRE NLIHASDSED SAVDEISIWF PET 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.598 177.584 0.023 0.000 1.274 -1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 -1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 0 G N -0.019 108.798 108.800 0.029 0.000 3.863 0 G HA2 0.492 4.450 3.960 -0.003 0.000 0.290 0 G HA3 0.492 4.450 3.960 -0.003 0.000 0.290 0 G C -0.099 174.832 174.900 0.052 0.000 1.018 0 G CA -0.056 45.066 45.100 0.037 0.000 0.824 0 G HN 0.362 nan 8.290 nan 0.000 0.507 1 L N 1.216 122.470 121.223 0.050 0.000 2.499 1 L HA 0.341 4.679 4.340 -0.003 0.000 0.273 1 L C 0.192 177.102 176.870 0.066 0.000 1.195 1 L CA 0.743 55.623 54.840 0.066 0.000 0.882 1 L CB 0.803 42.894 42.059 0.053 0.000 1.133 1 L HN 0.259 nan 8.230 nan 0.000 0.483 2 Q N 4.057 123.907 119.800 0.084 0.000 2.544 2 Q HA 0.610 4.948 4.340 -0.003 0.000 0.291 2 Q C -1.159 174.882 176.000 0.068 0.000 1.068 2 Q CA -1.068 54.773 55.803 0.064 0.000 0.785 2 Q CB 2.390 31.159 28.738 0.052 0.000 1.481 2 Q HN 0.504 nan 8.270 nan 0.000 0.430 3 R N 0.049 120.578 120.500 0.048 0.000 2.637 3 R HA 0.693 5.031 4.340 -0.003 0.000 0.291 3 R C -0.834 175.488 176.300 0.038 0.000 0.963 3 R CA -0.515 55.612 56.100 0.044 0.000 0.901 3 R CB 2.268 32.584 30.300 0.028 0.000 1.160 3 R HN 0.485 nan 8.270 nan 0.000 0.457 4 T N 1.417 115.996 114.554 0.042 0.000 2.883 4 T HA 0.501 4.849 4.350 -0.003 0.000 0.296 4 T C -1.650 173.109 174.700 0.098 0.000 1.117 4 T CA -0.710 61.420 62.100 0.050 0.000 1.006 4 T CB 1.421 70.282 68.868 -0.012 0.000 1.191 4 T HN 0.379 nan 8.240 nan 0.000 0.508 5 L N 3.758 125.066 121.223 0.141 0.000 2.296 5 L HA 0.834 5.172 4.340 -0.003 0.000 0.286 5 L C -1.214 175.782 176.870 0.209 0.000 1.023 5 L CA -0.409 54.549 54.840 0.197 0.000 0.812 5 L CB 1.255 43.487 42.059 0.289 0.000 1.223 5 L HN 0.448 nan 8.230 nan 0.000 0.421 6 V N 6.207 126.230 119.914 0.183 0.000 2.555 6 V HA 0.461 4.579 4.120 -0.003 0.000 0.302 6 V C -0.185 175.946 176.094 0.062 0.000 1.038 6 V CA -0.575 61.830 62.300 0.174 0.000 0.887 6 V CB 1.846 33.833 31.823 0.273 0.000 0.991 6 V HN 0.598 nan 8.190 nan 0.000 0.434 7 L N 5.281 126.527 121.223 0.037 0.000 2.322 7 L HA 0.567 4.905 4.340 -0.003 0.000 0.281 7 L C -0.686 176.184 176.870 0.000 0.000 1.014 7 L CA -0.693 54.069 54.840 -0.130 0.000 0.815 7 L CB 1.783 43.642 42.059 -0.333 0.000 1.247 7 L HN 0.388 nan 8.230 nan 0.000 0.421 8 I N 3.378 123.960 120.570 0.021 0.000 2.312 8 I HA 0.255 4.423 4.170 -0.003 0.000 0.291 8 I C 0.428 176.615 176.117 0.117 0.000 1.031 8 I CA -0.335 61.002 61.300 0.062 0.000 1.293 8 I CB 0.948 38.972 38.000 0.041 0.000 1.403 8 I HN 0.595 nan 8.210 nan 0.000 0.484 9 K N 7.415 127.877 120.400 0.103 0.000 2.098 9 K HA 0.293 4.611 4.320 -0.003 0.000 0.244 9 K C -1.541 175.165 176.600 0.177 0.000 1.014 9 K CA -1.365 54.974 56.287 0.087 0.000 0.917 9 K CB 0.458 33.047 32.500 0.148 0.000 1.072 9 K HN 0.185 nan 8.250 nan 0.000 0.477 10 P HA -0.215 nan 4.420 nan 0.000 0.218 10 P C 0.490 177.929 177.300 0.233 0.000 1.148 10 P CA 1.378 64.511 63.100 0.055 0.000 0.822 10 P CB 0.054 31.567 31.700 -0.312 0.000 0.784 11 D N -0.328 120.251 120.400 0.298 0.000 2.219 11 D HA -0.113 4.525 4.640 -0.003 0.000 0.205 11 D C 1.726 178.130 176.300 0.174 0.000 0.970 11 D CA 1.302 55.476 54.000 0.289 0.000 0.851 11 D CB -1.016 39.980 40.800 0.326 0.000 0.943 11 D HN 0.114 nan 8.370 nan 0.000 0.488 12 A N 0.083 122.980 122.820 0.129 0.000 1.930 12 A HA -0.032 4.285 4.320 -0.003 0.000 0.217 12 A C 1.992 179.518 177.584 -0.097 0.000 1.175 12 A CA 0.795 52.814 52.037 -0.030 0.000 0.627 12 A CB -0.946 17.968 19.000 -0.143 0.000 0.815 12 A HN 0.198 nan 8.150 nan 0.000 0.443 13 F N -0.277 119.713 119.950 0.066 0.000 2.163 13 F HA -0.044 4.489 4.527 0.009 0.000 0.297 13 F C 2.349 178.186 175.800 0.061 0.000 1.094 13 F CA 1.439 59.481 58.000 0.071 0.000 1.290 13 F CB -0.389 38.660 39.000 0.083 0.000 1.017 13 F HN 0.270 nan 8.300 nan 0.000 0.483 14 E N 0.969 121.316 120.200 0.246 0.000 2.118 14 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 14 E C 1.681 178.344 176.600 0.105 0.000 0.992 14 E CA 1.481 57.974 56.400 0.156 0.000 0.804 14 E CB -0.137 29.650 29.700 0.144 0.000 0.741 14 E HN 0.273 nan 8.360 nan 0.000 0.458 15 R N -0.624 119.926 120.500 0.084 0.000 2.393 15 R HA 0.261 4.599 4.340 -0.003 0.000 0.244 15 R C -0.132 176.183 176.300 0.025 0.000 0.920 15 R CA 0.607 56.736 56.100 0.048 0.000 1.076 15 R CB 0.358 30.681 30.300 0.038 0.000 1.119 15 R HN -0.050 nan 8.270 nan 0.000 0.524 16 S N 0.728 116.442 115.700 0.023 0.000 3.706 16 S HA -0.130 4.338 4.470 -0.003 0.000 0.363 16 S C 0.353 174.933 174.600 -0.034 0.000 0.999 16 S CA 0.450 58.648 58.200 -0.002 0.000 1.143 16 S CB -1.258 61.952 63.200 0.016 0.000 0.902 16 S HN 0.399 nan 8.310 nan 0.000 0.476 17 L N -0.573 120.610 121.223 -0.067 0.000 2.857 17 L HA 0.190 4.528 4.340 -0.003 0.000 0.249 17 L C 1.799 178.602 176.870 -0.112 0.000 1.172 17 L CA -0.105 54.694 54.840 -0.067 0.000 0.980 17 L CB 0.298 42.331 42.059 -0.043 0.000 1.299 17 L HN 0.313 nan 8.230 nan 0.000 0.535 18 V N 0.654 120.454 119.914 -0.189 0.000 2.261 18 V HA -0.315 3.803 4.120 -0.003 0.000 0.246 18 V C 2.721 178.750 176.094 -0.108 0.000 1.047 18 V CA 2.266 64.419 62.300 -0.244 0.000 1.015 18 V CB -0.623 30.965 31.823 -0.391 0.000 0.642 18 V HN 0.566 nan 8.190 nan 0.000 0.446 19 A N -0.067 122.712 122.820 -0.069 0.000 1.930 19 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 19 A C 2.181 179.755 177.584 -0.017 0.000 1.175 19 A CA 1.922 53.944 52.037 -0.026 0.000 0.627 19 A CB -0.496 18.494 19.000 -0.016 0.000 0.815 19 A HN 0.604 nan 8.150 nan 0.000 0.443 20 E N 0.527 120.711 120.200 -0.027 0.000 2.085 20 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 20 E C 1.648 178.238 176.600 -0.015 0.000 0.994 20 E CA 1.718 58.107 56.400 -0.018 0.000 0.801 20 E CB -0.420 29.268 29.700 -0.021 0.000 0.743 20 E HN 0.640 nan 8.360 nan 0.000 0.453 21 I N -0.118 120.438 120.570 -0.023 0.000 2.202 21 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 21 I C 2.573 178.692 176.117 0.003 0.000 1.091 21 I CA 1.307 62.598 61.300 -0.015 0.000 1.368 21 I CB -0.292 37.694 38.000 -0.022 0.000 1.058 21 I HN 0.199 nan 8.210 nan 0.000 0.410 22 M N 0.290 119.906 119.600 0.026 0.000 2.159 22 M HA -0.121 4.357 4.480 -0.003 0.000 0.263 22 M C 2.350 178.683 176.300 0.055 0.000 1.063 22 M CA 1.902 57.251 55.300 0.082 0.000 1.110 22 M CB -0.818 31.846 32.600 0.107 0.000 1.374 22 M HN 0.388 nan 8.290 nan 0.000 0.411 23 G N 0.204 109.021 108.800 0.028 0.000 2.422 23 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.218 23 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.218 23 G C 1.637 176.542 174.900 0.008 0.000 1.146 23 G CA 0.568 45.679 45.100 0.020 0.000 0.769 23 G HN 0.381 nan 8.290 nan 0.000 0.547 24 R N -0.219 120.279 120.500 -0.004 0.000 2.096 24 R HA 0.079 4.417 4.340 -0.003 0.000 0.235 24 R C 2.529 178.820 176.300 -0.016 0.000 1.127 24 R CA 1.025 57.118 56.100 -0.011 0.000 0.968 24 R CB -0.301 29.989 30.300 -0.017 0.000 0.861 24 R HN 0.400 nan 8.270 nan 0.000 0.440 25 I N 0.199 120.738 120.570 -0.052 0.000 2.286 25 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 25 I C 2.483 178.594 176.117 -0.010 0.000 1.104 25 I CA 1.122 62.356 61.300 -0.109 0.000 1.397 25 I CB -0.276 37.465 38.000 -0.432 0.000 1.072 25 I HN 0.246 nan 8.210 nan 0.000 0.417 26 E N 1.390 121.600 120.200 0.018 0.000 2.077 26 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 26 E C 1.947 178.557 176.600 0.018 0.000 0.989 26 E CA 1.083 57.516 56.400 0.056 0.000 0.800 26 E CB 0.219 29.961 29.700 0.069 0.000 0.746 26 E HN 0.203 nan 8.360 nan 0.000 0.452 27 K N 0.592 120.995 120.400 0.006 0.000 2.283 27 K HA -0.124 4.194 4.320 -0.003 0.000 0.202 27 K C 1.790 178.370 176.600 -0.033 0.000 1.048 27 K CA 0.820 57.100 56.287 -0.011 0.000 0.948 27 K CB -0.053 32.443 32.500 -0.007 0.000 0.742 27 K HN -0.017 nan 8.250 nan 0.000 0.458 28 K N 1.104 121.489 120.400 -0.025 0.000 2.444 28 K HA 0.042 4.360 4.320 -0.003 0.000 0.193 28 K C 0.059 176.483 176.600 -0.293 0.000 1.024 28 K CA 0.223 56.466 56.287 -0.073 0.000 1.077 28 K CB -0.182 32.367 32.500 0.082 0.000 0.833 28 K HN 0.210 nan 8.250 nan 0.000 0.517 29 N N -0.818 117.752 118.700 -0.216 0.000 2.926 29 N HA -0.176 4.562 4.740 -0.003 0.000 0.249 29 N C -1.222 174.065 175.510 -0.372 0.000 1.100 29 N CA -0.078 52.812 53.050 -0.268 0.000 0.777 29 N CB -1.069 37.246 38.487 -0.286 0.000 1.112 29 N HN 0.073 nan 8.380 nan 0.000 0.552 30 F N 1.264 121.199 119.950 -0.025 0.000 2.379 30 F HA 0.459 4.982 4.527 -0.008 0.000 0.332 30 F C 0.855 176.728 175.800 0.123 0.000 1.096 30 F CA -0.195 57.812 58.000 0.012 0.000 1.105 30 F CB 0.951 39.892 39.000 -0.098 0.000 1.189 30 F HN -0.250 nan 8.300 nan 0.000 0.515 31 K N 3.499 124.123 120.400 0.373 0.000 2.207 31 K HA 0.480 4.798 4.320 -0.003 0.000 0.255 31 K C -0.599 176.159 176.600 0.263 0.000 0.941 31 K CA -0.596 55.849 56.287 0.262 0.000 0.825 31 K CB 2.324 34.906 32.500 0.136 0.000 1.119 31 K HN 0.559 nan 8.250 nan 0.000 0.430 32 I N 2.325 122.968 120.570 0.123 0.000 2.533 32 I HA -0.055 4.113 4.170 -0.003 0.000 0.284 32 I C 1.324 177.389 176.117 -0.086 0.000 1.109 32 I CA -0.090 61.144 61.300 -0.109 0.000 1.412 32 I CB 0.674 38.599 38.000 -0.126 0.000 1.396 32 I HN 0.280 nan 8.210 nan 0.000 0.543 33 V N 4.223 124.046 119.914 -0.151 0.000 2.922 33 V HA 0.111 4.229 4.120 -0.003 0.000 0.242 33 V C 0.562 176.542 176.094 -0.190 0.000 1.094 33 V CA 0.923 63.145 62.300 -0.129 0.000 1.106 33 V CB 0.596 32.348 31.823 -0.118 0.000 0.799 33 V HN 0.769 nan 8.190 nan 0.000 0.474 34 S N -0.058 115.454 115.700 -0.313 0.000 2.541 34 S HA 0.773 5.241 4.470 -0.003 0.000 0.271 34 S C -0.868 173.579 174.600 -0.255 0.000 1.133 34 S CA -0.376 57.601 58.200 -0.372 0.000 0.876 34 S CB 2.640 65.309 63.200 -0.885 0.000 1.105 34 S HN 0.270 nan 8.310 nan 0.000 0.470 35 M N 2.262 121.908 119.600 0.077 0.000 2.325 35 M HA 0.472 4.950 4.480 -0.003 0.000 0.285 35 M C -2.427 174.056 176.300 0.305 0.000 1.119 35 M CA -0.285 55.157 55.300 0.238 0.000 0.959 35 M CB 1.593 34.231 32.600 0.064 0.000 1.737 35 M HN 0.595 nan 8.290 nan 0.000 0.486 36 K N 3.272 123.849 120.400 0.295 0.000 2.378 36 K HA 0.530 4.847 4.320 -0.003 0.000 0.252 36 K C -1.788 174.812 176.600 -0.001 0.000 0.931 36 K CA -0.590 55.700 56.287 0.004 0.000 0.794 36 K CB 2.726 35.051 32.500 -0.292 0.000 1.181 36 K HN 0.569 nan 8.250 nan 0.000 0.425 37 F N 2.449 122.263 119.950 -0.227 0.000 2.415 37 F HA 0.439 4.963 4.527 -0.006 0.000 0.348 37 F C -1.372 174.247 175.800 -0.301 0.000 1.119 37 F CA -0.546 57.379 58.000 -0.125 0.000 1.069 37 F CB 0.666 39.636 39.000 -0.051 0.000 1.124 37 F HN 0.454 nan 8.300 nan 0.000 0.472 38 W N 5.466 126.266 121.300 -0.832 0.000 2.362 38 W HA 0.331 4.987 4.660 -0.006 0.000 0.316 38 W C 1.081 176.993 176.519 -1.011 0.000 1.024 38 W CA -0.602 56.351 57.345 -0.654 0.000 1.270 38 W CB 1.494 30.749 29.460 -0.342 0.000 1.273 38 W HN 0.639 nan 8.180 nan 0.000 0.424 39 S N 1.314 116.697 115.700 -0.528 0.000 2.400 39 S HA -0.138 4.330 4.470 -0.003 0.000 0.232 39 S C 0.592 175.045 174.600 -0.245 0.000 1.025 39 S CA 0.998 58.986 58.200 -0.353 0.000 0.993 39 S CB 0.107 63.280 63.200 -0.045 0.000 0.808 39 S HN 0.478 nan 8.310 nan 0.000 0.478 40 K N 0.444 120.769 120.400 -0.124 0.000 2.619 40 K HA 0.558 4.876 4.320 -0.003 0.000 0.251 40 K C -1.347 175.242 176.600 -0.019 0.000 0.987 40 K CA -0.423 55.805 56.287 -0.098 0.000 0.844 40 K CB 1.709 34.166 32.500 -0.071 0.000 1.237 40 K HN 0.228 nan 8.250 nan 0.000 0.447 41 A N 4.851 127.611 122.820 -0.100 0.000 2.425 41 A HA 0.399 4.717 4.320 -0.003 0.000 0.249 41 A C -2.338 175.153 177.584 -0.155 0.000 1.084 41 A CA -1.083 50.843 52.037 -0.185 0.000 0.781 41 A CB -0.253 18.576 19.000 -0.284 0.000 1.019 41 A HN 0.472 nan 8.150 nan 0.000 0.490 42 P HA 0.086 nan 4.420 nan 0.000 0.264 42 P C 0.846 178.043 177.300 -0.171 0.000 1.193 42 P CA -0.079 62.936 63.100 -0.142 0.000 0.763 42 P CB 0.502 32.113 31.700 -0.148 0.000 0.810 43 R N 4.469 124.901 120.500 -0.113 0.000 2.117 43 R HA -0.253 4.085 4.340 -0.003 0.000 0.243 43 R C 1.881 178.121 176.300 -0.100 0.000 1.143 43 R CA 1.832 57.873 56.100 -0.098 0.000 0.968 43 R CB -0.443 29.818 30.300 -0.065 0.000 0.863 43 R HN 0.512 nan 8.270 nan 0.000 0.444 44 N N -0.034 118.599 118.700 -0.111 0.000 2.120 44 N HA -0.176 4.562 4.740 -0.003 0.000 0.188 44 N C 1.473 176.872 175.510 -0.185 0.000 1.024 44 N CA 1.233 54.217 53.050 -0.111 0.000 0.852 44 N CB 0.066 38.491 38.487 -0.104 0.000 1.003 44 N HN 0.151 nan 8.380 nan 0.000 0.424 45 L N 1.410 122.436 121.223 -0.330 0.000 2.056 45 L HA -0.080 4.258 4.340 -0.003 0.000 0.207 45 L C 2.303 178.917 176.870 -0.427 0.000 1.078 45 L CA 0.813 55.299 54.840 -0.591 0.000 0.749 45 L CB -0.635 40.765 42.059 -1.098 0.000 0.901 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 I N -0.309 120.124 120.570 -0.230 0.000 2.208 46 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 46 I C 2.423 178.621 176.117 0.135 0.000 1.097 46 I CA 1.402 62.711 61.300 0.015 0.000 1.363 46 I CB -1.056 36.946 38.000 0.002 0.000 1.051 46 I HN 0.443 nan 8.210 nan 0.000 0.413 47 E N 0.096 120.342 120.200 0.077 0.000 2.106 47 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 47 E C 2.169 178.914 176.600 0.241 0.000 0.984 47 E CA 0.696 57.245 56.400 0.248 0.000 0.806 47 E CB 0.001 29.840 29.700 0.232 0.000 0.750 47 E HN 0.502 nan 8.360 nan 0.000 0.458 48 Q N -0.020 119.818 119.800 0.063 0.000 2.079 48 Q HA -0.174 4.164 4.340 -0.003 0.000 0.200 48 Q C 2.029 178.040 176.000 0.018 0.000 0.974 48 Q CA 1.385 57.192 55.803 0.007 0.000 0.840 48 Q CB -0.550 28.125 28.738 -0.105 0.000 0.898 48 Q HN 0.454 nan 8.270 nan 0.000 0.430 49 H N -0.437 118.562 119.070 -0.118 0.000 2.319 49 H HA -0.163 4.391 4.556 -0.003 0.000 0.297 49 H C 0.469 175.675 175.328 -0.203 0.000 1.097 49 H CA 1.729 57.661 56.048 -0.193 0.000 1.285 49 H CB -0.043 29.577 29.762 -0.236 0.000 1.368 49 H HN 0.215 nan 8.280 nan 0.000 0.495 50 Y N 0.915 121.378 120.300 0.271 0.000 2.683 50 Y HA 0.095 4.642 4.550 -0.005 0.000 0.297 50 Y C 1.735 177.917 175.900 0.469 0.000 1.147 50 Y CA -0.297 58.025 58.100 0.370 0.000 1.274 50 Y CB 0.140 38.783 38.460 0.306 0.000 1.143 50 Y HN 0.334 nan 8.280 nan 0.000 0.527 51 K N 0.006 120.607 120.400 0.334 0.000 2.113 51 K HA -0.242 4.076 4.320 -0.003 0.000 0.208 51 K C 0.992 177.650 176.600 0.096 0.000 1.047 51 K CA 2.139 58.525 56.287 0.166 0.000 0.928 51 K CB -0.259 32.276 32.500 0.059 0.000 0.716 51 K HN 0.383 nan 8.250 nan 0.000 0.446 52 E N 0.311 120.592 120.200 0.134 0.000 2.401 52 E HA -0.122 4.226 4.350 -0.003 0.000 0.199 52 E C 1.196 177.736 176.600 -0.100 0.000 1.023 52 E CA 0.748 57.138 56.400 -0.017 0.000 0.859 52 E CB -0.062 29.593 29.700 -0.075 0.000 0.780 52 E HN 0.568 nan 8.360 nan 0.000 0.523 53 H N -0.827 118.324 119.070 0.135 0.000 2.586 53 H HA 0.130 4.684 4.556 -0.003 0.000 0.273 53 H C 1.996 177.225 175.328 -0.165 0.000 0.997 53 H CA 0.630 56.750 56.048 0.119 0.000 1.177 53 H CB 0.578 30.591 29.762 0.417 0.000 1.471 53 H HN 0.147 nan 8.280 nan 0.000 0.538 54 S N 1.031 116.510 115.700 -0.368 0.000 2.419 54 S HA -0.176 4.292 4.470 -0.003 0.000 0.235 54 S C 1.508 175.715 174.600 -0.655 0.000 1.019 54 S CA 1.273 58.805 58.200 -1.114 0.000 0.982 54 S CB -0.053 62.667 63.200 -0.799 0.000 0.789 54 S HN 0.248 nan 8.310 nan 0.000 0.490 55 E N 0.909 120.908 120.200 -0.336 0.000 2.463 55 E HA 0.229 4.577 4.350 -0.003 0.000 0.193 55 E C 0.076 176.564 176.600 -0.186 0.000 1.041 55 E CA -0.030 56.238 56.400 -0.219 0.000 0.879 55 E CB 0.140 29.749 29.700 -0.152 0.000 0.997 55 E HN 0.512 nan 8.360 nan 0.000 0.478 56 Q N -0.354 119.295 119.800 -0.253 0.000 2.260 56 Q HA 0.138 4.476 4.340 -0.003 0.000 0.242 56 Q C 1.252 177.063 176.000 -0.314 0.000 0.932 56 Q CA 0.053 55.637 55.803 -0.366 0.000 0.891 56 Q CB 1.417 29.661 28.738 -0.822 0.000 1.222 56 Q HN 0.177 nan 8.270 nan 0.000 0.453 57 S N 0.663 116.239 115.700 -0.206 0.000 2.419 57 S HA -0.192 4.276 4.470 -0.003 0.000 0.233 57 S C 1.437 176.037 174.600 -0.000 0.000 1.016 57 S CA 1.499 59.668 58.200 -0.053 0.000 0.974 57 S CB -0.495 62.721 63.200 0.027 0.000 0.786 57 S HN 0.691 nan 8.310 nan 0.000 0.492 58 Y N -0.885 119.472 120.300 0.095 0.000 2.466 58 Y HA 0.452 5.001 4.550 -0.002 0.000 0.272 58 Y C 1.611 177.547 175.900 0.059 0.000 1.169 58 Y CA -1.379 56.753 58.100 0.053 0.000 1.285 58 Y CB -0.897 37.576 38.460 0.022 0.000 1.078 58 Y HN 0.191 nan 8.280 nan 0.000 0.523 59 F N 2.304 122.146 119.950 -0.180 0.000 2.046 59 F HA -0.246 4.280 4.527 -0.003 0.000 0.297 59 F C 1.808 177.606 175.800 -0.003 0.000 1.123 59 F CA 2.153 60.105 58.000 -0.081 0.000 1.199 59 F CB -0.290 38.641 39.000 -0.116 0.000 0.972 59 F HN 0.042 nan 8.300 nan 0.000 0.474 60 N N 0.732 119.429 118.700 -0.005 0.000 2.120 60 N HA -0.171 4.567 4.740 -0.003 0.000 0.188 60 N C 1.412 176.858 175.510 -0.108 0.000 1.024 60 N CA 1.621 54.613 53.050 -0.097 0.000 0.852 60 N CB -0.719 37.794 38.487 0.044 0.000 1.003 60 N HN 0.367 nan 8.380 nan 0.000 0.424 61 D N 0.207 120.589 120.400 -0.031 0.000 2.117 61 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 61 D C 1.588 177.878 176.300 -0.017 0.000 0.982 61 D CA 0.585 54.580 54.000 -0.008 0.000 0.828 61 D CB -0.501 40.313 40.800 0.023 0.000 0.967 61 D HN 0.385 nan 8.370 nan 0.000 0.464 62 N N 0.312 118.980 118.700 -0.054 0.000 2.120 62 N HA -0.139 4.599 4.740 -0.003 0.000 0.188 62 N C 1.669 177.093 175.510 -0.143 0.000 1.024 62 N CA 0.977 53.973 53.050 -0.090 0.000 0.852 62 N CB -0.012 38.353 38.487 -0.204 0.000 1.003 62 N HN 0.122 nan 8.380 nan 0.000 0.424 63 C N 0.887 120.013 119.300 -0.290 0.000 2.429 63 C HA -0.062 4.396 4.460 -0.003 0.000 0.277 63 C C 2.242 177.149 174.990 -0.139 0.000 1.262 63 C CA 0.369 59.227 59.018 -0.266 0.000 1.733 63 C CB -1.062 26.438 27.740 -0.401 0.000 2.010 63 C HN 0.506 nan 8.230 nan 0.000 0.483 64 D N 0.091 120.438 120.400 -0.089 0.000 2.104 64 D HA -0.153 4.484 4.640 -0.003 0.000 0.194 64 D C 1.742 178.042 176.300 -0.000 0.000 0.994 64 D CA 1.198 55.176 54.000 -0.036 0.000 0.830 64 D CB -0.612 40.185 40.800 -0.005 0.000 0.959 64 D HN 0.583 nan 8.370 nan 0.000 0.452 65 F N 0.794 120.689 119.950 -0.092 0.000 2.095 65 F HA -0.222 4.301 4.527 -0.007 0.000 0.298 65 F C 2.117 177.877 175.800 -0.067 0.000 1.104 65 F CA 1.220 59.177 58.000 -0.072 0.000 1.232 65 F CB -0.062 38.890 39.000 -0.080 0.000 0.987 65 F HN -0.172 nan 8.300 nan 0.000 0.475 66 M N 0.843 120.210 119.600 -0.388 0.000 2.549 66 M HA -0.039 4.439 4.480 -0.003 0.000 0.260 66 M C 1.702 177.801 176.300 -0.335 0.000 1.076 66 M CA 1.045 56.067 55.300 -0.464 0.000 1.090 66 M CB -1.102 31.388 32.600 -0.183 0.000 1.418 66 M HN 0.326 nan 8.290 nan 0.000 0.486 67 V N -2.841 116.927 119.914 -0.243 0.000 3.483 67 V HA 0.170 4.288 4.120 -0.003 0.000 0.301 67 V C 1.668 177.664 176.094 -0.164 0.000 1.389 67 V CA 0.648 62.838 62.300 -0.183 0.000 1.101 67 V CB -0.869 30.879 31.823 -0.126 0.000 0.971 67 V HN 0.397 nan 8.190 nan 0.000 0.434 68 S N -0.206 115.376 115.700 -0.196 0.000 2.562 68 S HA 0.541 5.009 4.470 -0.003 0.000 0.221 68 S C 0.916 175.447 174.600 -0.116 0.000 0.975 68 S CA 0.600 58.731 58.200 -0.116 0.000 0.918 68 S CB 0.049 63.220 63.200 -0.048 0.000 0.772 68 S HN 1.270 nan 8.310 nan 0.000 0.531 69 G N 0.397 109.089 108.800 -0.181 0.000 2.488 69 G HA2 0.544 4.502 3.960 -0.003 0.000 0.301 69 G HA3 0.544 4.502 3.960 -0.003 0.000 0.301 69 G C -3.589 171.134 174.900 -0.296 0.000 1.339 69 G CA -1.182 43.811 45.100 -0.178 0.000 0.803 69 G HN 0.068 nan 8.290 nan 0.000 0.482 70 P HA 0.481 nan 4.420 nan 0.000 0.272 70 P C -0.260 176.634 177.300 -0.676 0.000 1.230 70 P CA -0.176 62.458 63.100 -0.777 0.000 0.788 70 P CB 0.788 31.731 31.700 -1.261 0.000 0.949 71 I N -2.222 118.053 120.570 -0.492 0.000 2.969 71 I HA 0.617 4.785 4.170 -0.003 0.000 0.307 71 I C -1.237 174.913 176.117 0.054 0.000 1.149 71 I CA -1.354 59.883 61.300 -0.105 0.000 1.008 71 I CB 2.281 40.145 38.000 -0.227 0.000 1.232 71 I HN 0.083 nan 8.210 nan 0.000 0.435 72 I N 3.432 124.157 120.570 0.259 0.000 2.406 72 I HA 0.362 4.530 4.170 -0.003 0.000 0.290 72 I C -0.092 176.072 176.117 0.079 0.000 0.999 72 I CA -0.477 60.987 61.300 0.273 0.000 1.124 72 I CB 2.208 40.428 38.000 0.367 0.000 1.289 72 I HN 0.768 nan 8.210 nan 0.000 0.441 73 S N 7.200 122.963 115.700 0.105 0.000 2.462 73 S HA 0.810 5.278 4.470 -0.003 0.000 0.294 73 S C -0.700 174.056 174.600 0.260 0.000 1.144 73 S CA -0.624 57.556 58.200 -0.034 0.000 1.088 73 S CB 1.261 64.311 63.200 -0.249 0.000 1.009 73 S HN 0.460 nan 8.310 nan 0.000 0.484 74 I N 2.288 122.953 120.570 0.159 0.000 2.582 74 I HA 0.396 4.564 4.170 -0.003 0.000 0.292 74 I C -1.040 175.007 176.117 -0.115 0.000 1.066 74 I CA -1.189 60.099 61.300 -0.019 0.000 1.053 74 I CB 2.436 40.263 38.000 -0.288 0.000 1.241 74 I HN 0.406 nan 8.210 nan 0.000 0.421 75 V N 5.948 125.663 119.914 -0.331 0.000 2.370 75 V HA 0.351 4.468 4.120 -0.003 0.000 0.279 75 V C -0.767 175.150 176.094 -0.295 0.000 1.029 75 V CA -0.467 61.669 62.300 -0.272 0.000 0.870 75 V CB 0.841 32.432 31.823 -0.386 0.000 0.984 75 V HN 0.436 nan 8.190 nan 0.000 0.451 76 Y N 2.803 123.075 120.300 -0.047 0.000 2.420 76 Y HA 0.571 5.118 4.550 -0.005 0.000 0.334 76 Y C 0.378 176.279 175.900 0.001 0.000 1.094 76 Y CA -0.442 57.646 58.100 -0.020 0.000 1.126 76 Y CB 1.800 40.223 38.460 -0.062 0.000 1.217 76 Y HN 0.635 nan 8.280 nan 0.000 0.462 77 E N 1.365 121.726 120.200 0.269 0.000 2.248 77 E HA 0.726 5.073 4.350 -0.003 0.000 0.267 77 E C -0.807 176.006 176.600 0.353 0.000 0.877 77 E CA -0.659 55.870 56.400 0.215 0.000 0.759 77 E CB 1.890 31.663 29.700 0.123 0.000 1.182 77 E HN 0.857 nan 8.360 nan 0.000 0.418 78 G N 1.312 110.320 108.800 0.347 0.000 2.313 78 G HA2 0.123 4.081 3.960 -0.003 0.000 0.296 78 G HA3 0.123 4.081 3.960 -0.003 0.000 0.296 78 G C -1.054 174.029 174.900 0.305 0.000 1.356 78 G CA -0.770 44.539 45.100 0.349 0.000 0.833 78 G HN 0.400 nan 8.290 nan 0.000 0.552 79 T N 1.037 115.693 114.554 0.170 0.000 2.831 79 T HA 0.329 4.677 4.350 -0.003 0.000 0.291 79 T C 0.692 175.530 174.700 0.231 0.000 0.981 79 T CA 1.799 63.980 62.100 0.135 0.000 1.174 79 T CB 0.560 69.453 68.868 0.042 0.000 0.929 79 T HN 1.080 nan 8.240 nan 0.000 0.532 80 D N 1.599 122.093 120.400 0.157 0.000 2.837 80 D HA -0.260 4.378 4.640 -0.003 0.000 0.230 80 D C 1.243 177.623 176.300 0.134 0.000 1.152 80 D CA 0.839 54.915 54.000 0.127 0.000 0.736 80 D CB -1.025 39.841 40.800 0.110 0.000 1.084 80 D HN 0.700 nan 8.370 nan 0.000 0.429 81 A N -0.276 122.624 122.820 0.134 0.000 1.917 81 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 81 A C 2.401 179.834 177.584 -0.251 0.000 1.182 81 A CA 1.720 53.653 52.037 -0.173 0.000 0.633 81 A CB -0.498 18.425 19.000 -0.128 0.000 0.819 81 A HN 0.565 nan 8.150 nan 0.000 0.448 82 I N 0.424 120.936 120.570 -0.096 0.000 2.113 82 I HA -0.280 3.888 4.170 -0.003 0.000 0.238 82 I C 2.965 179.031 176.117 -0.086 0.000 1.070 82 I CA 1.854 63.104 61.300 -0.082 0.000 1.332 82 I CB -0.438 37.547 38.000 -0.026 0.000 1.044 82 I HN 0.520 nan 8.210 nan 0.000 0.402 83 S N 0.528 116.202 115.700 -0.043 0.000 2.402 83 S HA -0.108 4.360 4.470 -0.003 0.000 0.229 83 S C 1.988 176.565 174.600 -0.038 0.000 1.021 83 S CA 0.618 58.800 58.200 -0.030 0.000 0.974 83 S CB -0.264 62.935 63.200 -0.001 0.000 0.800 83 S HN 0.279 nan 8.310 nan 0.000 0.484 84 K N 1.374 121.755 120.400 -0.032 0.000 2.057 84 K HA 0.168 4.486 4.320 -0.003 0.000 0.206 84 K C 2.089 178.630 176.600 -0.098 0.000 1.050 84 K CA 1.138 57.431 56.287 0.011 0.000 0.935 84 K CB -0.550 32.090 32.500 0.234 0.000 0.715 84 K HN 0.485 nan 8.250 nan 0.000 0.439 85 I N 0.450 120.848 120.570 -0.287 0.000 2.439 85 I HA -0.179 3.989 4.170 -0.003 0.000 0.251 85 I C 2.666 178.680 176.117 -0.171 0.000 1.139 85 I CA 0.594 61.709 61.300 -0.308 0.000 1.438 85 I CB -0.168 37.545 38.000 -0.478 0.000 1.085 85 I HN 0.127 nan 8.210 nan 0.000 0.427 86 R N 1.402 121.821 120.500 -0.134 0.000 2.081 86 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 86 R C 2.391 178.655 176.300 -0.061 0.000 1.131 86 R CA 1.451 57.495 56.100 -0.093 0.000 0.960 86 R CB -0.062 30.195 30.300 -0.072 0.000 0.856 86 R HN 0.243 nan 8.270 nan 0.000 0.436 87 R N -0.097 120.375 120.500 -0.046 0.000 2.092 87 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 87 R C 2.218 178.504 176.300 -0.024 0.000 1.119 87 R CA 1.003 57.089 56.100 -0.024 0.000 0.970 87 R CB -0.366 29.930 30.300 -0.006 0.000 0.864 87 R HN 0.154 nan 8.270 nan 0.000 0.440 88 L N 1.544 122.746 121.223 -0.035 0.000 2.042 88 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 88 L C 2.531 179.377 176.870 -0.040 0.000 1.076 88 L CA 1.761 56.580 54.840 -0.034 0.000 0.749 88 L CB -0.799 41.229 42.059 -0.052 0.000 0.893 88 L HN 0.234 nan 8.230 nan 0.000 0.432 89 Q N -0.808 118.959 119.800 -0.054 0.000 2.020 89 Q HA -0.034 4.304 4.340 -0.003 0.000 0.202 89 Q C 1.331 177.315 176.000 -0.026 0.000 0.982 89 Q CA 1.299 57.076 55.803 -0.043 0.000 0.838 89 Q CB -0.175 28.528 28.738 -0.058 0.000 0.899 89 Q HN 0.548 nan 8.270 nan 0.000 0.423 90 G N 1.074 109.859 108.800 -0.025 0.000 2.564 90 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.273 90 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.273 90 G C -0.412 174.482 174.900 -0.010 0.000 1.242 90 G CA 0.226 45.317 45.100 -0.015 0.000 0.951 90 G HN 0.847 nan 8.290 nan 0.000 0.564 91 N N -1.767 116.928 118.700 -0.008 0.000 2.853 91 N HA 0.541 5.279 4.740 -0.003 0.000 0.258 91 N C 0.998 176.502 175.510 -0.011 0.000 1.444 91 N CA -0.291 52.754 53.050 -0.008 0.000 0.837 91 N CB 0.533 39.016 38.487 -0.006 0.000 1.489 91 N HN 1.393 nan 8.380 nan 0.000 0.529 92 I N -2.368 118.193 120.570 -0.015 0.000 3.334 92 I HA 0.118 4.286 4.170 -0.003 0.000 0.282 92 I C 0.232 176.341 176.117 -0.014 0.000 1.313 92 I CA 0.782 62.072 61.300 -0.017 0.000 1.396 92 I CB -0.346 37.639 38.000 -0.025 0.000 1.054 92 I HN 0.378 nan 8.210 nan 0.000 0.495 93 L N 0.762 121.978 121.223 -0.012 0.000 2.585 93 L HA 0.212 4.550 4.340 -0.003 0.000 0.226 93 L C 0.115 176.981 176.870 -0.007 0.000 1.113 93 L CA 0.254 55.089 54.840 -0.009 0.000 0.876 93 L CB 0.065 42.119 42.059 -0.008 0.000 1.072 93 L HN 0.181 nan 8.230 nan 0.000 0.468 94 T N 1.026 115.575 114.554 -0.007 0.000 2.977 94 T HA 0.331 4.679 4.350 -0.003 0.000 0.346 94 T C -2.486 172.210 174.700 -0.006 0.000 1.140 94 T CA -1.343 60.754 62.100 -0.006 0.000 1.040 94 T CB 1.356 70.221 68.868 -0.005 0.000 1.046 94 T HN -0.202 nan 8.240 nan 0.000 0.494 95 P HA 0.339 nan 4.420 nan 0.000 0.269 95 P C 1.184 178.481 177.300 -0.005 0.000 1.215 95 P CA 0.783 63.880 63.100 -0.006 0.000 0.780 95 P CB 0.510 32.207 31.700 -0.005 0.000 0.898 96 G N 0.422 109.219 108.800 -0.006 0.000 2.254 96 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.225 96 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.225 96 G C 0.360 175.257 174.900 -0.006 0.000 1.003 96 G CA 0.322 45.419 45.100 -0.005 0.000 0.622 96 G HN 0.856 nan 8.290 nan 0.000 0.507 97 T N -1.058 113.492 114.554 -0.008 0.000 2.912 97 T HA 0.747 5.095 4.350 -0.003 0.000 0.280 97 T C 1.707 176.400 174.700 -0.011 0.000 0.989 97 T CA -0.154 61.940 62.100 -0.010 0.000 0.995 97 T CB 1.697 70.559 68.868 -0.011 0.000 1.077 97 T HN 0.206 nan 8.240 nan 0.000 0.531 98 I N 0.373 120.935 120.570 -0.014 0.000 2.113 98 I HA -0.148 4.019 4.170 -0.003 0.000 0.238 98 I C 3.131 179.243 176.117 -0.008 0.000 1.070 98 I CA 1.355 62.647 61.300 -0.013 0.000 1.332 98 I CB -0.349 37.641 38.000 -0.016 0.000 1.044 98 I HN 0.659 nan 8.210 nan 0.000 0.402 99 R N 0.556 121.052 120.500 -0.008 0.000 2.096 99 R HA -0.096 4.241 4.340 -0.003 0.000 0.235 99 R C 2.390 178.684 176.300 -0.009 0.000 1.127 99 R CA 1.373 57.469 56.100 -0.006 0.000 0.968 99 R CB -0.626 29.671 30.300 -0.006 0.000 0.861 99 R HN 0.477 nan 8.270 nan 0.000 0.440 100 G N 0.653 109.447 108.800 -0.009 0.000 2.422 100 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 100 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 100 G C 0.827 175.722 174.900 -0.009 0.000 1.140 100 G CA 0.709 45.804 45.100 -0.009 0.000 0.775 100 G HN 0.199 nan 8.290 nan 0.000 0.545 101 D N -0.126 120.269 120.400 -0.008 0.000 2.240 101 D HA 0.095 4.733 4.640 -0.003 0.000 0.206 101 D C 2.316 178.612 176.300 -0.007 0.000 0.963 101 D CA 0.495 54.491 54.000 -0.007 0.000 0.863 101 D CB 0.303 41.099 40.800 -0.007 0.000 0.973 101 D HN 0.346 nan 8.370 nan 0.000 0.501 102 L N -0.816 120.403 121.223 -0.007 0.000 2.840 102 L HA 0.415 4.752 4.340 -0.003 0.000 0.249 102 L C 0.658 177.524 176.870 -0.006 0.000 1.119 102 L CA -0.159 54.677 54.840 -0.006 0.000 0.930 102 L CB 0.646 42.702 42.059 -0.005 0.000 1.295 102 L HN -0.175 nan 8.230 nan 0.000 0.534 103 A N 0.127 122.942 122.820 -0.009 0.000 2.354 103 A HA 0.651 4.969 4.320 -0.003 0.000 0.321 103 A C -0.334 177.237 177.584 -0.021 0.000 1.125 103 A CA -0.245 51.784 52.037 -0.014 0.000 0.799 103 A CB 1.215 20.207 19.000 -0.013 0.000 1.293 103 A HN 0.093 nan 8.150 nan 0.000 0.452 104 N N -0.156 118.525 118.700 -0.031 0.000 2.475 104 N HA 0.221 4.959 4.740 -0.003 0.000 0.272 104 N C -1.591 173.889 175.510 -0.051 0.000 1.482 104 N CA -0.005 53.025 53.050 -0.035 0.000 0.863 104 N CB 0.495 38.966 38.487 -0.027 0.000 1.400 104 N HN 0.734 nan 8.380 nan 0.000 0.489 105 D N -0.933 119.426 120.400 -0.068 0.000 2.837 105 D HA 0.253 4.891 4.640 -0.003 0.000 0.220 105 D C 0.931 177.164 176.300 -0.113 0.000 1.236 105 D CA -0.606 53.335 54.000 -0.098 0.000 0.838 105 D CB 1.434 42.155 40.800 -0.132 0.000 1.647 105 D HN 0.113 nan 8.370 nan 0.000 0.486 106 I N 0.309 120.805 120.570 -0.124 0.000 3.684 106 I HA 0.266 4.434 4.170 -0.003 0.000 0.304 106 I C 1.627 177.630 176.117 -0.189 0.000 1.278 106 I CA 0.007 61.226 61.300 -0.134 0.000 1.272 106 I CB 0.151 38.076 38.000 -0.125 0.000 1.029 106 I HN 0.207 nan 8.210 nan 0.000 0.458 107 R N 1.919 122.272 120.500 -0.244 0.000 2.102 107 R HA 0.178 4.516 4.340 -0.003 0.000 0.208 107 R C 0.438 176.445 176.300 -0.488 0.000 1.131 107 R CA 0.215 56.108 56.100 -0.344 0.000 1.054 107 R CB 0.305 30.371 30.300 -0.389 0.000 0.954 107 R HN 0.378 nan 8.270 nan 0.000 0.465 108 E N 2.492 122.362 120.200 -0.549 0.000 1.856 108 E HA 0.013 4.361 4.350 -0.003 0.000 0.263 108 E C -0.739 175.775 176.600 -0.143 0.000 1.137 108 E CA -0.163 55.935 56.400 -0.503 0.000 1.007 108 E CB 0.273 29.704 29.700 -0.448 0.000 1.117 108 E HN 0.376 nan 8.360 nan 0.000 0.438 109 N N 3.283 121.963 118.700 -0.033 0.000 2.365 109 N HA 0.108 4.846 4.740 -0.003 0.000 0.257 109 N C 0.607 176.158 175.510 0.069 0.000 1.287 109 N CA -0.360 52.697 53.050 0.011 0.000 0.882 109 N CB 0.066 38.549 38.487 -0.008 0.000 1.250 109 N HN 0.422 nan 8.380 nan 0.000 0.507 110 L N -1.800 119.496 121.223 0.121 0.000 3.737 110 L HA -0.278 4.060 4.340 -0.003 0.000 0.370 110 L C 0.040 176.969 176.870 0.098 0.000 0.709 110 L CA 1.741 56.643 54.840 0.104 0.000 2.983 110 L CB -1.027 41.061 42.059 0.048 0.000 0.704 110 L HN 0.467 nan 8.230 nan 0.000 0.728 111 I N -1.312 119.318 120.570 0.100 0.000 2.752 111 I HA 0.455 4.623 4.170 -0.003 0.000 0.295 111 I C -0.706 175.498 176.117 0.145 0.000 1.219 111 I CA -0.665 60.692 61.300 0.095 0.000 1.030 111 I CB 2.031 40.059 38.000 0.045 0.000 1.259 111 I HN 0.171 nan 8.210 nan 0.000 0.423 112 H N 6.254 125.365 119.070 0.067 0.000 2.492 112 H HA 0.872 5.425 4.556 -0.004 0.000 0.345 112 H C -1.385 173.988 175.328 0.076 0.000 1.136 112 H CA -0.267 55.843 56.048 0.102 0.000 1.202 112 H CB 1.882 31.735 29.762 0.151 0.000 1.524 112 H HN 0.734 nan 8.280 nan 0.000 0.506 113 A N 3.210 125.645 122.820 -0.641 0.000 2.449 113 A HA 0.488 4.806 4.320 -0.003 0.000 0.302 113 A C -0.601 176.647 177.584 -0.560 0.000 1.048 113 A CA -0.802 50.995 52.037 -0.399 0.000 0.708 113 A CB 1.304 20.186 19.000 -0.197 0.000 1.274 113 A HN 0.770 nan 8.150 nan 0.000 0.410 114 S N 1.021 116.627 115.700 -0.157 0.000 2.558 114 S HA 0.144 4.612 4.470 -0.003 0.000 0.288 114 S C 0.627 175.195 174.600 -0.053 0.000 1.318 114 S CA 0.710 58.907 58.200 -0.004 0.000 1.056 114 S CB 0.494 63.745 63.200 0.086 0.000 0.853 114 S HN 0.811 nan 8.310 nan 0.000 0.505 115 D N -0.545 119.852 120.400 -0.004 0.000 2.369 115 D HA 0.121 4.759 4.640 -0.003 0.000 0.211 115 D C 0.409 176.714 176.300 0.008 0.000 1.077 115 D CA -0.052 53.946 54.000 -0.004 0.000 0.842 115 D CB 0.030 40.844 40.800 0.023 0.000 0.947 115 D HN 0.427 nan 8.370 nan 0.000 0.509 116 S N -1.640 114.070 115.700 0.017 0.000 2.636 116 S HA 0.275 4.743 4.470 -0.003 0.000 0.268 116 S C 0.382 174.996 174.600 0.023 0.000 1.159 116 S CA -0.853 57.358 58.200 0.017 0.000 0.815 116 S CB 1.218 64.430 63.200 0.020 0.000 1.130 116 S HN -0.127 nan 8.310 nan 0.000 0.471 117 E N 0.533 120.746 120.200 0.021 0.000 2.110 117 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 117 E C 0.737 177.355 176.600 0.030 0.000 0.988 117 E CA 1.566 57.981 56.400 0.026 0.000 0.804 117 E CB -0.187 29.526 29.700 0.023 0.000 0.745 117 E HN 0.580 nan 8.360 nan 0.000 0.458 118 D N 0.232 120.647 120.400 0.025 0.000 2.097 118 D HA -0.087 4.551 4.640 -0.003 0.000 0.195 118 D C 2.110 178.428 176.300 0.030 0.000 0.989 118 D CA 0.900 54.914 54.000 0.024 0.000 0.827 118 D CB -0.260 40.550 40.800 0.017 0.000 0.966 118 D HN -0.051 nan 8.370 nan 0.000 0.456 119 S N 0.319 116.039 115.700 0.033 0.000 2.370 119 S HA -0.159 4.309 4.470 -0.003 0.000 0.226 119 S C 2.053 176.691 174.600 0.064 0.000 1.033 119 S CA 1.211 59.435 58.200 0.040 0.000 1.011 119 S CB -0.186 63.045 63.200 0.052 0.000 0.852 119 S HN 0.364 nan 8.310 nan 0.000 0.457 120 A N 0.988 123.849 122.820 0.069 0.000 1.877 120 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 120 A C 2.334 179.976 177.584 0.096 0.000 1.186 120 A CA 1.554 53.646 52.037 0.091 0.000 0.620 120 A CB -0.967 18.073 19.000 0.066 0.000 0.822 120 A HN 0.339 nan 8.150 nan 0.000 0.443 121 V N 0.609 120.565 119.914 0.070 0.000 2.287 121 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 121 V C 2.428 178.568 176.094 0.077 0.000 1.053 121 V CA 2.547 64.887 62.300 0.068 0.000 1.027 121 V CB -0.786 31.065 31.823 0.047 0.000 0.646 121 V HN 0.644 nan 8.190 nan 0.000 0.447 122 D N -0.192 120.244 120.400 0.060 0.000 2.097 122 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 122 D C 2.231 178.576 176.300 0.075 0.000 0.984 122 D CA 1.507 55.535 54.000 0.046 0.000 0.826 122 D CB -0.054 40.755 40.800 0.014 0.000 0.973 122 D HN 0.569 nan 8.370 nan 0.000 0.460 123 E N -0.322 119.949 120.200 0.117 0.000 2.106 123 E HA -0.075 4.273 4.350 -0.003 0.000 0.192 123 E C 2.401 179.233 176.600 0.387 0.000 0.984 123 E CA 0.416 56.962 56.400 0.244 0.000 0.806 123 E CB 0.051 29.911 29.700 0.266 0.000 0.750 123 E HN 0.369 nan 8.360 nan 0.000 0.458 124 I N 1.054 121.809 120.570 0.308 0.000 2.286 124 I HA -0.269 3.899 4.170 -0.003 0.000 0.248 124 I C 2.237 178.555 176.117 0.335 0.000 1.115 124 I CA 0.840 62.358 61.300 0.363 0.000 1.392 124 I CB -0.146 37.986 38.000 0.220 0.000 1.065 124 I HN 0.020 nan 8.210 nan 0.000 0.418 125 S N 0.810 116.628 115.700 0.198 0.000 2.382 125 S HA -0.109 4.359 4.470 -0.003 0.000 0.228 125 S C 1.982 176.630 174.600 0.080 0.000 1.027 125 S CA 1.194 59.472 58.200 0.131 0.000 0.991 125 S CB -0.274 62.968 63.200 0.071 0.000 0.823 125 S HN 0.353 nan 8.310 nan 0.000 0.469 126 I N -0.558 120.026 120.570 0.024 0.000 2.202 126 I HA -0.174 3.994 4.170 -0.003 0.000 0.242 126 I C 2.002 177.932 176.117 -0.312 0.000 1.091 126 I CA 1.350 62.525 61.300 -0.208 0.000 1.368 126 I CB -0.213 37.566 38.000 -0.368 0.000 1.058 126 I HN 0.363 nan 8.210 nan 0.000 0.410 127 W N -0.616 120.692 121.300 0.013 0.000 2.704 127 W HA 0.096 4.757 4.660 0.002 0.000 0.266 127 W C 0.512 176.808 176.519 -0.371 0.000 1.266 127 W CA -0.096 57.158 57.345 -0.153 0.000 1.377 127 W CB 0.164 29.536 29.460 -0.147 0.000 1.082 127 W HN -0.131 nan 8.180 nan 0.000 0.608 128 F N 1.015 121.145 119.950 0.299 0.000 2.584 128 F HA 0.300 4.824 4.527 -0.005 0.000 0.328 128 F C -1.632 174.242 175.800 0.123 0.000 1.407 128 F CA -2.159 55.963 58.000 0.203 0.000 1.145 128 F CB 0.551 39.656 39.000 0.176 0.000 1.440 128 F HN -0.273 nan 8.300 nan 0.000 0.580 129 P HA -0.201 nan 4.420 nan 0.000 0.223 129 P C 0.856 178.223 177.300 0.111 0.000 1.144 129 P CA 1.224 64.391 63.100 0.111 0.000 0.783 129 P CB 0.177 31.910 31.700 0.055 0.000 0.771 130 E N 0.875 121.160 120.200 0.141 0.000 2.382 130 E HA -0.018 4.330 4.350 -0.003 0.000 0.190 130 E C 0.574 177.235 176.600 0.102 0.000 1.125 130 E CA 0.168 56.634 56.400 0.110 0.000 0.929 130 E CB -1.490 28.278 29.700 0.113 0.000 1.053 130 E HN 0.250 nan 8.360 nan 0.000 0.475 131 T N 0.000 114.619 114.554 0.109 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.151 62.100 0.085 0.000 1.349 131 T CB 0.000 68.909 68.868 0.068 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658