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 3e29_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSTALEXASR FVNRSPFNRW LGXSVLEAGE QGIVLGIKWR EELISSPEIR DATA SEQUENCE STHGGILATL VDAAGDYAVA LKTGHPVPTX DXHVDYHRVA TPGDLRAEGQ DATA SEQUENCE VIHFGKRFAT AHARVLDXDG NLVASGRALY LIRA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 3 S N 0.590 116.266 115.700 -0.041 0.000 3.369 3 S HA 0.003 4.473 4.470 -0.000 0.000 0.251 3 S C 2.008 176.574 174.600 -0.056 0.000 1.093 3 S CA 0.978 59.151 58.200 -0.045 0.000 0.952 3 S CB -0.546 62.632 63.200 -0.036 0.000 0.965 3 S HN 0.601 nan 8.310 nan 0.000 0.436 4 T N 0.987 115.510 114.554 -0.052 0.000 2.788 4 T HA 0.152 4.502 4.350 -0.000 0.000 0.268 4 T C 1.864 176.515 174.700 -0.082 0.000 1.044 4 T CA 1.521 63.584 62.100 -0.061 0.000 1.139 4 T CB -0.834 68.007 68.868 -0.044 0.000 0.867 4 T HN 0.475 nan 8.240 nan 0.000 0.454 5 A N 1.538 124.316 122.820 -0.069 0.000 1.877 5 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 5 A C 2.453 179.976 177.584 -0.102 0.000 1.186 5 A CA 1.266 53.259 52.037 -0.074 0.000 0.620 5 A CB -1.020 17.951 19.000 -0.049 0.000 0.822 5 A HN 0.503 nan 8.150 nan 0.000 0.443 6 L N -0.429 120.740 121.223 -0.089 0.000 2.012 6 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 6 L C 1.256 178.044 176.870 -0.138 0.000 1.073 6 L CA 0.808 55.590 54.840 -0.097 0.000 0.748 6 L CB -0.333 41.682 42.059 -0.072 0.000 0.891 6 L HN 0.363 nan 8.230 nan 0.000 0.431 10 S N 0.089 115.615 115.700 -0.292 0.000 2.359 10 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 10 S C 1.995 176.477 174.600 -0.197 0.000 1.035 10 S CA 1.689 59.763 58.200 -0.211 0.000 1.018 10 S CB -0.328 62.779 63.200 -0.154 0.000 0.876 10 S HN 0.537 nan 8.310 nan 0.000 0.448 11 R N -0.147 120.198 120.500 -0.258 0.000 2.091 11 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 11 R C 1.829 178.122 176.300 -0.012 0.000 1.136 11 R CA 1.548 57.547 56.100 -0.168 0.000 0.959 11 R CB -0.306 29.856 30.300 -0.230 0.000 0.856 11 R HN 0.333 nan 8.270 nan 0.000 0.437 12 F N -0.125 119.772 119.950 -0.090 0.000 2.134 12 F HA -0.134 4.393 4.527 0.000 0.000 0.299 12 F C 2.372 178.083 175.800 -0.148 0.000 1.097 12 F CA 0.579 58.537 58.000 -0.070 0.000 1.264 12 F CB -1.085 37.878 39.000 -0.062 0.000 1.001 12 F HN -0.163 nan 8.300 nan 0.000 0.479 13 V N 0.493 120.308 119.914 -0.166 0.000 2.307 13 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 13 V C 1.624 177.705 176.094 -0.021 0.000 1.045 13 V CA 2.156 64.322 62.300 -0.225 0.000 1.024 13 V CB -0.865 30.776 31.823 -0.304 0.000 0.651 13 V HN 0.346 nan 8.190 nan 0.000 0.449 14 N N -0.615 118.077 118.700 -0.015 0.000 2.515 14 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 14 N C 1.826 177.371 175.510 0.058 0.000 1.109 14 N CA 0.114 53.174 53.050 0.017 0.000 0.903 14 N CB -0.119 38.365 38.487 -0.005 0.000 0.969 14 N HN 0.324 nan 8.380 nan 0.000 0.450 15 R N 0.436 120.990 120.500 0.091 0.000 2.235 15 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 15 R C 0.146 176.518 176.300 0.119 0.000 1.059 15 R CA 0.419 56.586 56.100 0.112 0.000 0.997 15 R CB 0.135 30.527 30.300 0.153 0.000 0.884 15 R HN -0.008 nan 8.270 nan 0.000 0.462 16 S N -0.069 115.713 115.700 0.137 0.000 2.429 16 S HA 0.290 4.760 4.470 -0.000 0.000 0.302 16 S C -2.030 172.666 174.600 0.159 0.000 1.115 16 S CA -1.994 56.303 58.200 0.161 0.000 1.095 16 S CB 1.634 64.963 63.200 0.215 0.000 0.987 16 S HN -0.077 nan 8.310 nan 0.000 0.474 17 P HA -0.062 nan 4.420 nan 0.000 0.216 17 P C 1.057 178.512 177.300 0.259 0.000 1.150 17 P CA 0.689 63.890 63.100 0.168 0.000 0.837 17 P CB 0.012 31.787 31.700 0.125 0.000 0.786 18 F N 0.905 120.914 119.950 0.100 0.000 2.113 18 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 18 F C 1.814 177.744 175.800 0.216 0.000 1.103 18 F CA 1.525 59.607 58.000 0.137 0.000 1.248 18 F CB -1.274 37.769 39.000 0.072 0.000 0.999 18 F HN -0.111 nan 8.300 nan 0.000 0.475 19 N N -0.164 118.615 118.700 0.131 0.000 2.061 19 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 19 N C 1.914 177.433 175.510 0.015 0.000 1.030 19 N CA 1.493 54.565 53.050 0.036 0.000 0.856 19 N CB -0.210 38.344 38.487 0.111 0.000 1.023 19 N HN 0.289 nan 8.380 nan 0.000 0.424 20 R N -0.211 120.335 120.500 0.077 0.000 2.081 20 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 20 R C 1.965 178.307 176.300 0.070 0.000 1.131 20 R CA 1.269 57.408 56.100 0.064 0.000 0.960 20 R CB -0.456 29.896 30.300 0.086 0.000 0.856 20 R HN 0.438 nan 8.270 nan 0.000 0.436 21 W N 1.681 122.941 121.300 -0.067 0.000 2.342 21 W HA -0.137 4.523 4.660 -0.000 0.000 0.297 21 W C 1.452 177.870 176.519 -0.167 0.000 1.213 21 W CA 1.275 58.569 57.345 -0.086 0.000 1.251 21 W CB -0.154 29.291 29.460 -0.025 0.000 1.136 21 W HN -0.025 nan 8.180 nan 0.000 0.526 22 L N 0.963 122.098 121.223 -0.147 0.000 2.551 22 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 22 L C 1.581 178.315 176.870 -0.226 0.000 1.153 22 L CA 0.416 55.078 54.840 -0.298 0.000 0.851 22 L CB -1.559 40.328 42.059 -0.287 0.000 0.959 22 L HN 0.171 nan 8.230 nan 0.000 0.451 26 V N 2.589 122.467 119.914 -0.061 0.000 2.370 26 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 26 V C 0.760 176.832 176.094 -0.038 0.000 1.029 26 V CA -0.558 61.708 62.300 -0.056 0.000 0.870 26 V CB 0.739 32.508 31.823 -0.091 0.000 0.984 26 V HN 0.876 nan 8.190 nan 0.000 0.451 27 L N 2.953 124.164 121.223 -0.019 0.000 2.253 27 L HA 0.382 4.722 4.340 -0.000 0.000 0.205 27 L C 0.656 177.517 176.870 -0.014 0.000 1.078 27 L CA 0.749 55.581 54.840 -0.014 0.000 0.805 27 L CB 0.221 42.278 42.059 -0.002 0.000 0.963 27 L HN 0.596 nan 8.230 nan 0.000 0.459 28 E N -0.734 119.460 120.200 -0.010 0.000 2.343 28 E HA 0.696 5.046 4.350 -0.000 0.000 0.278 28 E C -1.355 175.238 176.600 -0.011 0.000 0.910 28 E CA -0.512 55.881 56.400 -0.011 0.000 0.757 28 E CB 2.850 32.549 29.700 -0.003 0.000 1.218 28 E HN 0.083 nan 8.360 nan 0.000 0.435 29 A N 1.528 124.336 122.820 -0.019 0.000 2.465 29 A HA 0.848 5.168 4.320 -0.000 0.000 0.292 29 A C -0.519 177.051 177.584 -0.024 0.000 1.041 29 A CA 0.086 52.111 52.037 -0.020 0.000 0.718 29 A CB 1.639 20.618 19.000 -0.035 0.000 1.266 29 A HN 0.696 nan 8.150 nan 0.000 0.403 30 G N -0.014 108.773 108.800 -0.022 0.000 2.428 30 G HA2 0.449 4.409 3.960 -0.000 0.000 0.305 30 G HA3 0.449 4.409 3.960 -0.000 0.000 0.305 30 G C 0.071 174.952 174.900 -0.032 0.000 1.260 30 G CA -0.059 45.025 45.100 -0.027 0.000 0.853 30 G HN 0.384 nan 8.290 nan 0.000 0.480 31 E N -0.165 120.015 120.200 -0.034 0.000 2.085 31 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 31 E C 2.509 179.085 176.600 -0.040 0.000 0.994 31 E CA 1.394 57.769 56.400 -0.042 0.000 0.801 31 E CB 0.032 29.711 29.700 -0.035 0.000 0.743 31 E HN 0.420 nan 8.360 nan 0.000 0.453 32 Q N -0.538 119.247 119.800 -0.025 0.000 2.224 32 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 32 Q C 1.375 177.367 176.000 -0.014 0.000 0.970 32 Q CA 1.128 56.921 55.803 -0.016 0.000 0.865 32 Q CB 0.209 28.944 28.738 -0.006 0.000 0.922 32 Q HN 0.282 nan 8.270 nan 0.000 0.445 33 G N -0.039 108.753 108.800 -0.014 0.000 2.366 33 G HA2 0.149 4.109 3.960 -0.000 0.000 0.190 33 G HA3 0.149 4.109 3.960 -0.000 0.000 0.190 33 G C -1.660 173.246 174.900 0.009 0.000 1.299 33 G CA -0.413 44.684 45.100 -0.005 0.000 1.056 33 G HN 0.143 nan 8.290 nan 0.000 0.468 34 I N -0.162 120.426 120.570 0.030 0.000 2.730 34 I HA 0.710 4.880 4.170 -0.000 0.000 0.298 34 I C -0.956 175.190 176.117 0.048 0.000 1.089 34 I CA -1.226 60.100 61.300 0.043 0.000 1.041 34 I CB 2.292 40.338 38.000 0.078 0.000 1.235 34 I HN 0.444 nan 8.210 nan 0.000 0.423 35 V N 7.207 127.144 119.914 0.038 0.000 2.483 35 V HA 0.480 4.600 4.120 -0.000 0.000 0.297 35 V C -0.416 175.700 176.094 0.037 0.000 1.027 35 V CA -0.484 61.840 62.300 0.039 0.000 0.855 35 V CB 1.637 33.475 31.823 0.025 0.000 0.995 35 V HN 0.481 nan 8.190 nan 0.000 0.424 36 L N 3.570 124.826 121.223 0.054 0.000 2.330 36 L HA 0.959 5.299 4.340 -0.000 0.000 0.271 36 L C 0.572 177.467 176.870 0.041 0.000 1.013 36 L CA -0.471 54.399 54.840 0.049 0.000 0.816 36 L CB 2.105 44.219 42.059 0.092 0.000 1.287 36 L HN 0.738 nan 8.230 nan 0.000 0.435 37 G N 1.396 110.211 108.800 0.025 0.000 2.524 37 G HA2 0.756 4.716 3.960 -0.000 0.000 0.310 37 G HA3 0.756 4.716 3.960 -0.000 0.000 0.310 37 G C -1.116 173.793 174.900 0.014 0.000 1.279 37 G CA -0.517 44.596 45.100 0.022 0.000 0.974 37 G HN 0.630 nan 8.290 nan 0.000 0.484 38 I N -1.872 118.708 120.570 0.018 0.000 2.957 38 I HA 0.723 4.893 4.170 -0.000 0.000 0.310 38 I C -0.794 175.322 176.117 -0.002 0.000 1.063 38 I CA -1.425 59.870 61.300 -0.008 0.000 1.033 38 I CB 2.493 40.482 38.000 -0.019 0.000 1.230 38 I HN 0.011 nan 8.210 nan 0.000 0.447 39 K N 3.050 123.424 120.400 -0.043 0.000 2.183 39 K HA 0.225 4.545 4.320 -0.000 0.000 0.274 39 K C -1.252 175.333 176.600 -0.025 0.000 1.009 39 K CA -0.253 56.020 56.287 -0.022 0.000 0.888 39 K CB 1.645 34.104 32.500 -0.069 0.000 1.078 39 K HN 0.781 nan 8.250 nan 0.000 0.459 40 W N 4.657 125.893 121.300 -0.107 0.000 2.170 40 W HA 0.104 4.764 4.660 -0.000 0.000 0.336 40 W C 0.242 176.674 176.519 -0.145 0.000 1.283 40 W CA 0.060 57.343 57.345 -0.103 0.000 1.224 40 W CB 0.638 30.064 29.460 -0.057 0.000 1.132 40 W HN 0.599 nan 8.180 nan 0.000 0.571 41 R N 3.602 123.411 120.500 -1.152 0.000 2.680 41 R HA 0.240 4.580 4.340 -0.000 0.000 0.269 41 R C 0.366 175.647 176.300 -1.698 0.000 1.026 41 R CA -0.843 54.574 56.100 -1.139 0.000 0.889 41 R CB 1.389 31.254 30.300 -0.725 0.000 1.241 41 R HN 0.406 nan 8.270 nan 0.000 0.463 42 E N 1.420 120.969 120.200 -1.085 0.000 2.171 42 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 42 E C 0.811 177.216 176.600 -0.326 0.000 0.997 42 E CA 1.836 57.894 56.400 -0.571 0.000 0.810 42 E CB 0.111 29.738 29.700 -0.122 0.000 0.738 42 E HN 0.610 nan 8.360 nan 0.000 0.467 43 E N 0.289 120.333 120.200 -0.260 0.000 2.265 43 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 43 E C 1.673 178.294 176.600 0.034 0.000 0.996 43 E CA 0.232 56.631 56.400 -0.001 0.000 0.832 43 E CB -0.077 29.774 29.700 0.251 0.000 0.756 43 E HN 0.055 nan 8.360 nan 0.000 0.491 44 L N 0.513 121.630 121.223 -0.177 0.000 2.362 44 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 44 L C 0.554 177.474 176.870 0.083 0.000 1.134 44 L CA 0.802 55.604 54.840 -0.063 0.000 0.807 44 L CB -0.352 41.528 42.059 -0.297 0.000 0.927 44 L HN 0.134 nan 8.230 nan 0.000 0.447 45 I N -1.464 119.148 120.570 0.071 0.000 2.588 45 I HA -0.084 4.086 4.170 -0.000 0.000 0.283 45 I C 1.503 177.721 176.117 0.168 0.000 1.119 45 I CA 0.262 61.656 61.300 0.157 0.000 1.419 45 I CB 1.096 39.197 38.000 0.168 0.000 1.394 45 I HN 0.011 nan 8.210 nan 0.000 0.562 46 S N 3.489 119.269 115.700 0.133 0.000 2.432 46 S HA 0.011 4.481 4.470 -0.000 0.000 0.203 46 S C 0.891 175.510 174.600 0.031 0.000 0.987 46 S CA 0.203 58.436 58.200 0.054 0.000 0.908 46 S CB 0.247 63.349 63.200 -0.164 0.000 0.883 46 S HN 0.650 nan 8.310 nan 0.000 0.577 47 S N 2.585 118.292 115.700 0.012 0.000 2.430 47 S HA 0.419 4.889 4.470 -0.000 0.000 0.289 47 S C -1.844 172.782 174.600 0.043 0.000 1.143 47 S CA -1.697 56.512 58.200 0.014 0.000 1.067 47 S CB 1.441 64.636 63.200 -0.009 0.000 0.964 47 S HN 0.360 nan 8.310 nan 0.000 0.485 48 P HA -0.004 nan 4.420 nan 0.000 0.229 48 P C 0.432 177.760 177.300 0.045 0.000 1.160 48 P CA 0.733 63.868 63.100 0.058 0.000 0.777 48 P CB 0.260 31.991 31.700 0.052 0.000 0.814 49 E N 0.166 120.383 120.200 0.030 0.000 2.076 49 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 49 E C 2.102 178.713 176.600 0.019 0.000 0.979 49 E CA 0.939 57.351 56.400 0.021 0.000 0.807 49 E CB -0.733 28.975 29.700 0.012 0.000 0.761 49 E HN 0.269 nan 8.360 nan 0.000 0.454 50 I N 0.017 120.599 120.570 0.020 0.000 2.716 50 I HA -0.003 4.167 4.170 -0.000 0.000 0.259 50 I C 0.246 176.382 176.117 0.031 0.000 1.172 50 I CA 0.165 61.475 61.300 0.017 0.000 1.478 50 I CB -0.088 37.918 38.000 0.010 0.000 1.104 50 I HN -0.044 nan 8.210 nan 0.000 0.439 51 R N 1.302 121.836 120.500 0.057 0.000 3.423 51 R HA -0.117 4.223 4.340 -0.000 0.000 0.271 51 R C -0.002 176.375 176.300 0.127 0.000 1.093 51 R CA 0.407 56.571 56.100 0.106 0.000 0.730 51 R CB -2.193 28.159 30.300 0.087 0.000 1.190 51 R HN 0.499 nan 8.270 nan 0.000 0.437 52 S N -0.983 114.777 115.700 0.099 0.000 2.565 52 S HA 0.310 4.780 4.470 -0.000 0.000 0.274 52 S C 0.548 175.242 174.600 0.157 0.000 1.309 52 S CA -0.740 57.517 58.200 0.096 0.000 1.043 52 S CB 1.853 65.072 63.200 0.031 0.000 0.939 52 S HN 0.151 nan 8.310 nan 0.000 0.504 53 T N 3.611 118.282 114.554 0.195 0.000 2.870 53 T HA 0.083 4.433 4.350 -0.000 0.000 0.300 53 T C 0.373 175.176 174.700 0.172 0.000 0.989 53 T CA 0.007 62.247 62.100 0.234 0.000 1.139 53 T CB -0.095 68.936 68.868 0.272 0.000 0.920 53 T HN 0.672 nan 8.240 nan 0.000 0.537 54 H N 1.930 121.063 119.070 0.106 0.000 2.972 54 H HA 0.018 4.574 4.556 -0.000 0.000 0.343 54 H C 1.546 176.920 175.328 0.077 0.000 1.054 54 H CA 0.764 56.853 56.048 0.068 0.000 1.412 54 H CB 0.736 30.546 29.762 0.079 0.000 1.385 54 H HN 0.824 nan 8.280 nan 0.000 0.600 55 G N 2.915 111.786 108.800 0.119 0.000 2.443 55 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 55 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 55 G C 1.682 176.816 174.900 0.391 0.000 1.131 55 G CA 0.498 45.682 45.100 0.140 0.000 0.775 55 G HN 0.708 nan 8.290 nan 0.000 0.547 56 G N 1.187 110.284 108.800 0.496 0.000 2.432 56 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 56 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 56 G C 1.610 176.657 174.900 0.246 0.000 1.135 56 G CA 0.831 46.086 45.100 0.258 0.000 0.767 56 G HN 0.327 nan 8.290 nan 0.000 0.550 57 I N 0.968 121.704 120.570 0.277 0.000 2.202 57 I HA -0.054 4.116 4.170 -0.000 0.000 0.242 57 I C 2.842 179.096 176.117 0.228 0.000 1.091 57 I CA 0.730 62.184 61.300 0.256 0.000 1.368 57 I CB -1.198 36.941 38.000 0.232 0.000 1.058 57 I HN 0.175 nan 8.210 nan 0.000 0.410 58 L N 0.719 122.093 121.223 0.250 0.000 2.046 58 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 58 L C 2.807 179.774 176.870 0.163 0.000 1.077 58 L CA 1.413 56.383 54.840 0.217 0.000 0.747 58 L CB -0.914 41.319 42.059 0.290 0.000 0.896 58 L HN 0.177 nan 8.230 nan 0.000 0.432 59 A N -0.211 122.725 122.820 0.194 0.000 1.933 59 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 59 A C 2.367 180.031 177.584 0.134 0.000 1.175 59 A CA 2.185 54.296 52.037 0.124 0.000 0.628 59 A CB -0.862 18.224 19.000 0.143 0.000 0.814 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 T N 0.376 115.040 114.554 0.183 0.000 2.759 60 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 60 T C 1.743 176.549 174.700 0.177 0.000 1.042 60 T CA 1.448 63.676 62.100 0.215 0.000 1.140 60 T CB -0.324 68.746 68.868 0.337 0.000 0.864 60 T HN 0.377 nan 8.240 nan 0.000 0.455 61 L N 0.355 121.670 121.223 0.154 0.000 2.072 61 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 61 L C 2.620 179.563 176.870 0.122 0.000 1.079 61 L CA 0.674 55.594 54.840 0.134 0.000 0.752 61 L CB -0.474 41.658 42.059 0.122 0.000 0.906 61 L HN 0.134 nan 8.230 nan 0.000 0.436 62 V N 0.071 120.047 119.914 0.104 0.000 2.287 62 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 62 V C 2.183 178.356 176.094 0.131 0.000 1.053 62 V CA 2.259 64.617 62.300 0.097 0.000 1.027 62 V CB -0.444 31.408 31.823 0.049 0.000 0.646 62 V HN 0.497 nan 8.190 nan 0.000 0.447 63 D N 0.013 120.490 120.400 0.129 0.000 2.084 63 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 63 D C 2.147 178.517 176.300 0.115 0.000 0.985 63 D CA 1.592 55.688 54.000 0.160 0.000 0.826 63 D CB -0.233 40.643 40.800 0.127 0.000 0.978 63 D HN 0.337 nan 8.370 nan 0.000 0.456 64 A N 0.762 123.630 122.820 0.079 0.000 1.873 64 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 64 A C 2.442 180.035 177.584 0.014 0.000 1.193 64 A CA 2.836 54.876 52.037 0.006 0.000 0.629 64 A CB -1.372 17.759 19.000 0.218 0.000 0.826 64 A HN 0.347 nan 8.150 nan 0.000 0.447 65 A N -0.723 122.171 122.820 0.124 0.000 1.892 65 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 65 A C 2.450 180.073 177.584 0.065 0.000 1.188 65 A CA 2.256 54.373 52.037 0.134 0.000 0.631 65 A CB -1.470 17.605 19.000 0.126 0.000 0.822 65 A HN 0.818 nan 8.150 nan 0.000 0.447 66 G N -0.462 108.379 108.800 0.068 0.000 2.404 66 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 66 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 66 G C 1.359 176.011 174.900 -0.413 0.000 1.174 66 G CA 1.371 46.500 45.100 0.049 0.000 0.780 66 G HN 0.536 nan 8.290 nan 0.000 0.537 67 D N 0.050 120.086 120.400 -0.606 0.000 2.104 67 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 67 D C 2.081 178.032 176.300 -0.581 0.000 0.994 67 D CA 0.981 54.437 54.000 -0.906 0.000 0.830 67 D CB -0.309 40.061 40.800 -0.717 0.000 0.959 67 D HN 0.368 nan 8.370 nan 0.000 0.452 68 Y N 0.495 120.715 120.300 -0.135 0.000 2.395 68 Y HA 0.252 4.801 4.550 0.000 0.000 0.293 68 Y C 2.445 178.316 175.900 -0.049 0.000 1.123 68 Y CA 0.580 58.658 58.100 -0.035 0.000 1.227 68 Y CB -0.932 37.562 38.460 0.056 0.000 1.012 68 Y HN 0.027 nan 8.280 nan 0.000 0.552 69 A N -0.145 122.688 122.820 0.022 0.000 1.902 69 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 69 A C 2.392 179.919 177.584 -0.095 0.000 1.181 69 A CA 1.933 53.957 52.037 -0.021 0.000 0.623 69 A CB -1.121 17.870 19.000 -0.016 0.000 0.818 69 A HN 0.231 nan 8.150 nan 0.000 0.443 70 V N -0.118 119.690 119.914 -0.177 0.000 2.295 70 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 70 V C 3.053 179.044 176.094 -0.170 0.000 1.049 70 V CA 1.878 64.069 62.300 -0.183 0.000 1.024 70 V CB -1.264 30.402 31.823 -0.261 0.000 0.648 70 V HN 0.605 nan 8.190 nan 0.000 0.447 71 A N -0.090 122.637 122.820 -0.155 0.000 1.978 71 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 71 A C 2.176 179.794 177.584 0.058 0.000 1.170 71 A CA 1.721 53.692 52.037 -0.109 0.000 0.636 71 A CB -0.615 18.352 19.000 -0.054 0.000 0.810 71 A HN 0.538 nan 8.150 nan 0.000 0.448 72 L N -1.056 120.210 121.223 0.071 0.000 2.187 72 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 72 L C 2.398 179.237 176.870 -0.051 0.000 1.100 72 L CA 1.617 56.481 54.840 0.040 0.000 0.765 72 L CB -0.345 41.714 42.059 0.001 0.000 0.904 72 L HN 0.394 nan 8.230 nan 0.000 0.437 73 K N -0.909 119.400 120.400 -0.151 0.000 2.202 73 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 73 K C 2.158 178.683 176.600 -0.125 0.000 1.051 73 K CA 1.393 57.516 56.287 -0.273 0.000 0.977 73 K CB 0.032 32.109 32.500 -0.705 0.000 0.792 73 K HN 0.364 nan 8.250 nan 0.000 0.469 74 T N -2.580 111.923 114.554 -0.086 0.000 3.009 74 T HA 0.120 4.470 4.350 -0.000 0.000 0.258 74 T C 1.593 176.304 174.700 0.018 0.000 1.063 74 T CA 0.904 62.975 62.100 -0.047 0.000 1.139 74 T CB 0.251 68.867 68.868 -0.419 0.000 0.890 74 T HN 0.332 nan 8.240 nan 0.000 0.471 75 G N 2.048 110.861 108.800 0.022 0.000 2.176 75 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.232 75 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.232 75 G C 0.071 175.113 174.900 0.236 0.000 0.986 75 G CA 0.176 45.392 45.100 0.192 0.000 0.643 75 G HN 1.198 nan 8.290 nan 0.000 0.522 76 H N -1.565 117.470 119.070 -0.058 0.000 2.974 76 H HA 0.626 5.182 4.556 -0.000 0.000 0.366 76 H C -3.337 171.728 175.328 -0.439 0.000 1.155 76 H CA -2.033 53.820 56.048 -0.325 0.000 1.186 76 H CB 1.344 31.022 29.762 -0.141 0.000 1.799 76 H HN 0.041 nan 8.280 nan 0.000 0.541 77 P HA 0.010 nan 4.420 nan 0.000 0.266 77 P C -0.169 177.066 177.300 -0.108 0.000 1.193 77 P CA -0.012 62.883 63.100 -0.341 0.000 0.770 77 P CB 0.692 32.250 31.700 -0.235 0.000 0.836 78 V N -0.177 119.654 119.914 -0.137 0.000 2.735 78 V HA 0.701 4.822 4.120 -0.000 0.000 0.310 78 V C -2.534 173.606 176.094 0.076 0.000 1.061 78 V CA -2.890 59.407 62.300 -0.005 0.000 0.913 78 V CB 1.774 33.567 31.823 -0.051 0.000 1.005 78 V HN 0.371 nan 8.190 nan 0.000 0.428 79 P HA 0.333 nan 4.420 nan 0.000 0.274 79 P C -0.093 177.342 177.300 0.226 0.000 1.231 79 P CA 0.218 63.402 63.100 0.139 0.000 0.790 79 P CB 0.972 32.728 31.700 0.093 0.000 0.951 85 V N 4.816 124.414 119.914 -0.526 0.000 2.588 85 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 85 V C -1.003 174.680 176.094 -0.685 0.000 1.042 85 V CA -0.489 61.521 62.300 -0.484 0.000 0.877 85 V CB 1.874 33.407 31.823 -0.483 0.000 0.996 85 V HN 0.732 nan 8.190 nan 0.000 0.425 86 D N 5.266 125.367 120.400 -0.499 0.000 2.193 86 D HA 0.353 4.993 4.640 -0.000 0.000 0.244 86 D C -1.314 174.474 176.300 -0.853 0.000 1.064 86 D CA 0.190 53.884 54.000 -0.509 0.000 0.845 86 D CB 1.644 42.286 40.800 -0.263 0.000 1.148 86 D HN 0.561 nan 8.370 nan 0.000 0.464 87 Y N 0.894 120.964 120.300 -0.384 0.000 2.335 87 Y HA 0.185 4.735 4.550 0.000 0.000 0.339 87 Y C 1.120 176.819 175.900 -0.335 0.000 0.987 87 Y CA -0.368 57.545 58.100 -0.312 0.000 1.140 87 Y CB 1.182 39.559 38.460 -0.139 0.000 1.173 87 Y HN 0.485 nan 8.280 nan 0.000 0.486 88 H N 1.006 120.155 119.070 0.131 0.000 2.460 88 H HA 0.365 4.921 4.556 0.000 0.000 0.297 88 H C 0.017 175.392 175.328 0.079 0.000 1.023 88 H CA 0.061 56.159 56.048 0.083 0.000 1.321 88 H CB 0.660 30.451 29.762 0.048 0.000 1.455 88 H HN 0.368 nan 8.280 nan 0.000 0.539 89 R N 0.579 121.199 120.500 0.200 0.000 2.740 89 R HA 0.384 4.724 4.340 -0.000 0.000 0.273 89 R C -1.252 175.112 176.300 0.108 0.000 0.998 89 R CA -0.932 55.245 56.100 0.129 0.000 0.900 89 R CB 2.855 33.221 30.300 0.111 0.000 1.223 89 R HN -0.115 nan 8.270 nan 0.000 0.466 90 V N 1.841 121.797 119.914 0.070 0.000 2.599 90 V HA 0.077 4.197 4.120 -0.000 0.000 0.300 90 V C 0.397 176.530 176.094 0.065 0.000 1.034 90 V CA 0.296 62.629 62.300 0.054 0.000 1.115 90 V CB 1.052 32.892 31.823 0.028 0.000 0.934 90 V HN 0.875 nan 8.190 nan 0.000 0.485 91 A N 4.893 127.761 122.820 0.081 0.000 2.478 91 A HA 0.572 4.892 4.320 -0.000 0.000 0.327 91 A C 0.677 178.306 177.584 0.074 0.000 1.431 91 A CA -0.347 51.743 52.037 0.088 0.000 1.014 91 A CB -0.144 18.935 19.000 0.130 0.000 1.143 91 A HN 0.955 nan 8.150 nan 0.000 0.532 92 T N 0.835 115.403 114.554 0.023 0.000 2.766 92 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 92 T C -2.549 172.085 174.700 -0.111 0.000 1.024 92 T CA -1.524 60.561 62.100 -0.024 0.000 1.018 92 T CB -0.186 68.649 68.868 -0.055 0.000 1.002 92 T HN 0.350 nan 8.240 nan 0.000 0.532 93 P HA 0.425 nan 4.420 nan 0.000 0.262 93 P C 0.245 177.092 177.300 -0.754 0.000 1.182 93 P CA 0.736 63.296 63.100 -0.899 0.000 0.761 93 P CB 0.016 31.068 31.700 -1.080 0.000 0.795 94 G N 1.722 110.046 108.800 -0.793 0.000 2.352 94 G HA2 0.129 4.089 3.960 -0.000 0.000 0.305 94 G HA3 0.129 4.089 3.960 -0.000 0.000 0.305 94 G C -1.760 173.148 174.900 0.014 0.000 1.537 94 G CA -0.849 44.090 45.100 -0.268 0.000 0.959 94 G HN 0.309 nan 8.290 nan 0.000 0.668 95 D N -0.326 120.103 120.400 0.048 0.000 2.362 95 D HA 0.569 5.209 4.640 -0.000 0.000 0.242 95 D C 0.460 176.804 176.300 0.073 0.000 1.132 95 D CA 0.401 54.455 54.000 0.090 0.000 0.907 95 D CB 1.231 42.063 40.800 0.052 0.000 1.195 95 D HN 0.394 nan 8.370 nan 0.000 0.429 96 L N 0.969 122.242 121.223 0.083 0.000 2.354 96 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 96 L C 0.204 177.110 176.870 0.061 0.000 1.005 96 L CA -0.977 53.909 54.840 0.077 0.000 0.819 96 L CB 2.191 44.311 42.059 0.102 0.000 1.311 96 L HN 0.162 nan 8.230 nan 0.000 0.423 97 R N 2.053 122.587 120.500 0.057 0.000 2.514 97 R HA 0.845 5.185 4.340 -0.000 0.000 0.301 97 R C -1.320 175.019 176.300 0.064 0.000 0.962 97 R CA -0.438 55.693 56.100 0.052 0.000 0.882 97 R CB 1.866 32.190 30.300 0.040 0.000 1.143 97 R HN 0.737 nan 8.270 nan 0.000 0.452 98 A N 4.229 127.091 122.820 0.069 0.000 2.319 98 A HA 0.349 4.669 4.320 -0.000 0.000 0.310 98 A C -1.034 176.597 177.584 0.078 0.000 1.152 98 A CA -0.789 51.296 52.037 0.081 0.000 0.783 98 A CB 1.071 20.130 19.000 0.098 0.000 1.184 98 A HN 0.858 nan 8.150 nan 0.000 0.474 99 E N 1.472 121.716 120.200 0.074 0.000 2.174 99 E HA 0.513 4.863 4.350 -0.000 0.000 0.282 99 E C 0.192 176.842 176.600 0.084 0.000 0.992 99 E CA -0.395 56.046 56.400 0.069 0.000 0.803 99 E CB 1.855 31.590 29.700 0.058 0.000 1.090 99 E HN 0.692 nan 8.360 nan 0.000 0.396 100 G N 2.416 111.265 108.800 0.082 0.000 2.542 100 G HA2 0.500 4.460 3.960 -0.000 0.000 0.311 100 G HA3 0.500 4.460 3.960 -0.000 0.000 0.311 100 G C -1.237 173.702 174.900 0.064 0.000 1.298 100 G CA -0.553 44.600 45.100 0.089 0.000 0.973 100 G HN 0.493 nan 8.290 nan 0.000 0.487 101 Q N 0.004 119.844 119.800 0.067 0.000 2.391 101 Q HA 0.581 4.921 4.340 -0.000 0.000 0.279 101 Q C -1.575 174.429 176.000 0.007 0.000 1.028 101 Q CA -0.943 54.876 55.803 0.028 0.000 0.836 101 Q CB 2.044 30.797 28.738 0.025 0.000 1.414 101 Q HN 0.378 nan 8.270 nan 0.000 0.397 102 V N 3.812 123.712 119.914 -0.023 0.000 2.555 102 V HA 0.069 4.189 4.120 -0.000 0.000 0.286 102 V C 0.595 176.664 176.094 -0.041 0.000 1.044 102 V CA -0.186 62.103 62.300 -0.019 0.000 1.026 102 V CB 0.744 32.540 31.823 -0.045 0.000 0.981 102 V HN 0.832 nan 8.190 nan 0.000 0.480 103 I N 2.541 123.075 120.570 -0.061 0.000 2.947 103 I HA 0.174 4.344 4.170 -0.000 0.000 0.263 103 I C 0.670 176.828 176.117 0.069 0.000 1.130 103 I CA 1.079 62.318 61.300 -0.102 0.000 1.448 103 I CB -0.496 37.283 38.000 -0.369 0.000 1.222 103 I HN 0.763 nan 8.210 nan 0.000 0.453 104 H N -0.062 119.025 119.070 0.029 0.000 2.679 104 H HA 0.460 5.016 4.556 0.000 0.000 0.360 104 H C -1.653 173.799 175.328 0.206 0.000 1.105 104 H CA -0.771 55.334 56.048 0.096 0.000 1.196 104 H CB 1.897 31.699 29.762 0.066 0.000 1.636 104 H HN -0.105 nan 8.280 nan 0.000 0.531 105 F N 4.762 124.331 119.950 -0.634 0.000 2.577 105 F HA 0.621 5.148 4.527 -0.000 0.000 0.344 105 F C -0.268 175.230 175.800 -0.503 0.000 1.145 105 F CA -0.134 57.631 58.000 -0.391 0.000 0.996 105 F CB 1.072 39.956 39.000 -0.193 0.000 1.248 105 F HN 0.670 nan 8.300 nan 0.000 0.447 106 G N 4.083 112.459 108.800 -0.707 0.000 2.820 106 G HA2 0.329 4.289 3.960 -0.000 0.000 0.291 106 G HA3 0.329 4.289 3.960 -0.000 0.000 0.291 106 G C 0.074 174.687 174.900 -0.479 0.000 1.323 106 G CA -0.797 44.054 45.100 -0.414 0.000 1.055 106 G HN 0.503 nan 8.290 nan 0.000 0.520 107 K N -0.465 119.783 120.400 -0.253 0.000 2.063 107 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 107 K C 2.198 178.612 176.600 -0.310 0.000 1.048 107 K CA 1.445 57.585 56.287 -0.245 0.000 0.928 107 K CB -0.040 32.379 32.500 -0.136 0.000 0.713 107 K HN 0.354 nan 8.250 nan 0.000 0.442 108 R N -1.632 118.650 120.500 -0.364 0.000 2.412 108 R HA 0.282 4.622 4.340 -0.000 0.000 0.212 108 R C -0.402 175.445 176.300 -0.754 0.000 0.878 108 R CA -0.140 55.598 56.100 -0.603 0.000 1.022 108 R CB 0.640 30.452 30.300 -0.813 0.000 1.265 108 R HN 0.018 nan 8.270 nan 0.000 0.620 109 F N 0.227 120.143 119.950 -0.056 0.000 2.561 109 F HA 0.725 5.252 4.527 0.000 0.000 0.321 109 F C -0.114 175.687 175.800 0.002 0.000 1.065 109 F CA -1.394 56.611 58.000 0.009 0.000 0.934 109 F CB 1.786 40.817 39.000 0.051 0.000 1.215 109 F HN -0.183 nan 8.300 nan 0.000 0.471 110 A N 0.777 123.776 122.820 0.298 0.000 2.414 110 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 110 A C -0.979 176.814 177.584 0.348 0.000 1.054 110 A CA -0.655 51.557 52.037 0.292 0.000 0.724 110 A CB 1.408 20.610 19.000 0.335 0.000 1.267 110 A HN 0.656 nan 8.150 nan 0.000 0.418 111 T N 1.200 115.931 114.554 0.296 0.000 2.823 111 T HA 0.739 5.089 4.350 -0.000 0.000 0.279 111 T C -0.123 174.695 174.700 0.196 0.000 0.998 111 T CA 0.190 62.430 62.100 0.233 0.000 0.994 111 T CB 1.513 70.480 68.868 0.164 0.000 0.960 111 T HN 1.406 nan 8.240 nan 0.000 0.448 112 A N 2.774 125.746 122.820 0.253 0.000 2.454 112 A HA 0.762 5.082 4.320 -0.000 0.000 0.302 112 A C -1.224 176.525 177.584 0.275 0.000 1.079 112 A CA -0.752 51.404 52.037 0.198 0.000 0.731 112 A CB 1.098 20.265 19.000 0.278 0.000 1.299 112 A HN 0.987 nan 8.150 nan 0.000 0.413 113 H N -0.222 118.924 119.070 0.126 0.000 2.569 113 H HA 0.707 5.263 4.556 0.000 0.000 0.357 113 H C 0.045 175.428 175.328 0.092 0.000 1.153 113 H CA -0.460 55.647 56.048 0.098 0.000 1.193 113 H CB 2.090 31.897 29.762 0.076 0.000 1.602 113 H HN 0.944 nan 8.280 nan 0.000 0.523 114 A N 2.554 125.496 122.820 0.203 0.000 2.469 114 A HA 0.716 5.036 4.320 -0.000 0.000 0.299 114 A C -0.800 176.845 177.584 0.102 0.000 1.098 114 A CA -0.830 51.290 52.037 0.138 0.000 0.737 114 A CB 1.658 20.733 19.000 0.126 0.000 1.312 114 A HN 0.774 nan 8.150 nan 0.000 0.414 115 R N 0.284 120.839 120.500 0.091 0.000 2.575 115 R HA 0.568 4.908 4.340 -0.000 0.000 0.293 115 R C -1.638 174.709 176.300 0.079 0.000 0.983 115 R CA -0.622 55.526 56.100 0.080 0.000 0.887 115 R CB 2.329 32.669 30.300 0.065 0.000 1.184 115 R HN 0.453 nan 8.270 nan 0.000 0.445 116 V N 4.976 124.941 119.914 0.085 0.000 2.394 116 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 116 V C -0.334 175.811 176.094 0.084 0.000 1.031 116 V CA -0.757 61.595 62.300 0.086 0.000 0.881 116 V CB 1.445 33.324 31.823 0.093 0.000 0.982 116 V HN 0.458 nan 8.190 nan 0.000 0.451 117 L N 4.148 125.414 121.223 0.071 0.000 2.354 117 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 117 L C -0.119 176.784 176.870 0.055 0.000 1.005 117 L CA -0.617 54.258 54.840 0.058 0.000 0.819 117 L CB 1.937 44.022 42.059 0.042 0.000 1.311 117 L HN 0.819 nan 8.230 nan 0.000 0.423 121 G N 1.770 110.575 108.800 0.008 0.000 2.132 121 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 121 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 121 G C -0.062 174.845 174.900 0.012 0.000 0.989 121 G CA -0.194 44.913 45.100 0.011 0.000 0.676 121 G HN 0.191 nan 8.290 nan 0.000 0.522 122 N N 0.235 118.944 118.700 0.015 0.000 2.514 122 N HA 0.376 5.116 4.740 -0.000 0.000 0.277 122 N C 0.145 175.674 175.510 0.032 0.000 1.126 122 N CA -0.445 52.615 53.050 0.018 0.000 0.978 122 N CB 1.877 40.376 38.487 0.020 0.000 1.106 122 N HN 0.279 nan 8.380 nan 0.000 0.461 123 L N 3.066 124.303 121.223 0.023 0.000 2.456 123 L HA 0.041 4.381 4.340 -0.000 0.000 0.277 123 L C 0.776 177.709 176.870 0.105 0.000 1.124 123 L CA 0.302 55.167 54.840 0.041 0.000 0.880 123 L CB 0.531 42.573 42.059 -0.028 0.000 1.192 123 L HN 0.366 nan 8.230 nan 0.000 0.463 124 V N 5.041 125.038 119.914 0.137 0.000 2.825 124 V HA 0.468 4.588 4.120 -0.000 0.000 0.246 124 V C 0.852 177.079 176.094 0.222 0.000 1.068 124 V CA 1.023 63.423 62.300 0.166 0.000 1.088 124 V CB 0.071 31.971 31.823 0.129 0.000 0.733 124 V HN 0.959 nan 8.190 nan 0.000 0.468 125 A N -0.798 122.154 122.820 0.220 0.000 2.586 125 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 125 A C -0.695 176.977 177.584 0.146 0.000 1.086 125 A CA 0.245 52.340 52.037 0.096 0.000 0.665 125 A CB 1.660 20.613 19.000 -0.078 0.000 1.279 125 A HN 0.460 nan 8.150 nan 0.000 0.423 126 S N -1.240 114.487 115.700 0.045 0.000 2.615 126 S HA 0.975 5.445 4.470 -0.000 0.000 0.269 126 S C -0.238 174.355 174.600 -0.012 0.000 1.161 126 S CA 0.043 58.295 58.200 0.087 0.000 0.817 126 S CB 1.079 64.403 63.200 0.206 0.000 1.131 126 S HN 2.753 nan 8.310 nan 0.000 0.467 127 G N 0.123 108.932 108.800 0.014 0.000 2.320 127 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 127 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 127 G C -1.956 172.971 174.900 0.045 0.000 1.306 127 G CA -0.493 44.619 45.100 0.019 0.000 0.836 127 G HN 1.209 nan 8.290 nan 0.000 0.517 128 R N -1.405 119.142 120.500 0.079 0.000 2.799 128 R HA 0.960 5.300 4.340 -0.000 0.000 0.270 128 R C -0.625 175.734 176.300 0.097 0.000 1.010 128 R CA -0.266 55.929 56.100 0.159 0.000 0.916 128 R CB 1.575 31.994 30.300 0.197 0.000 1.228 128 R HN 1.991 nan 8.270 nan 0.000 0.469 129 A N 0.895 123.760 122.820 0.075 0.000 2.589 129 A HA 0.634 4.954 4.320 -0.000 0.000 0.296 129 A C -1.983 175.439 177.584 -0.270 0.000 1.062 129 A CA -0.781 51.158 52.037 -0.163 0.000 0.686 129 A CB 1.770 20.596 19.000 -0.289 0.000 1.282 129 A HN 0.667 nan 8.150 nan 0.000 0.404 130 L N 1.592 122.595 121.223 -0.366 0.000 2.295 130 L HA 0.817 5.157 4.340 -0.000 0.000 0.285 130 L C -1.506 175.094 176.870 -0.450 0.000 1.035 130 L CA -0.169 54.522 54.840 -0.248 0.000 0.806 130 L CB 0.692 42.683 42.059 -0.114 0.000 1.214 130 L HN 0.622 nan 8.230 nan 0.000 0.426 131 Y N 4.295 124.668 120.300 0.121 0.000 2.524 131 Y HA 0.589 5.139 4.550 0.000 0.000 0.344 131 Y C -0.676 175.327 175.900 0.172 0.000 1.012 131 Y CA -1.013 57.154 58.100 0.111 0.000 1.068 131 Y CB 1.730 40.229 38.460 0.065 0.000 1.249 131 Y HN 0.464 nan 8.280 nan 0.000 0.468 132 L N 3.617 125.010 121.223 0.284 0.000 2.264 132 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 132 L C -0.828 176.100 176.870 0.098 0.000 1.044 132 L CA -0.431 54.513 54.840 0.173 0.000 0.807 132 L CB 0.280 42.423 42.059 0.139 0.000 1.192 132 L HN 0.517 nan 8.230 nan 0.000 0.425 133 I N 7.181 127.749 120.570 -0.004 0.000 2.329 133 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 133 I C 0.615 176.737 176.117 0.008 0.000 1.109 133 I CA 0.228 61.543 61.300 0.025 0.000 1.297 133 I CB -0.222 37.734 38.000 -0.074 0.000 1.433 133 I HN 0.798 nan 8.210 nan 0.000 0.509 134 R N 4.709 125.269 120.500 0.101 0.000 4.811 134 R HA 0.464 4.804 4.340 -0.000 0.000 0.237 134 R C -1.828 174.483 176.300 0.018 0.000 0.883 134 R CA 0.084 56.183 56.100 -0.001 0.000 0.604 134 R CB -0.277 29.995 30.300 -0.048 0.000 2.066 134 R HN 0.547 nan 8.270 nan 0.000 0.366 135 A N 0.000 122.820 122.820 0.000 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.044 52.037 0.012 0.000 0.836 135 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486