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 1mqv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATDVIAQRKA ILKQMGEATK PIAAMLKGEA KWDQAVVQKS LAAIADDSKK DATA SEQUENCE LPALFPADSK TGGDTAALPK IFEDKAKFDD LFAKLAAAAT AAQGTIKDEA DATA SEQUENCE SLKANIGGVL GNCKSCHDDF RAK 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 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 T N 1.495 116.038 114.554 -0.019 0.000 2.910 2 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 2 T C 0.143 174.827 174.700 -0.028 0.000 1.015 2 T CA 0.699 62.787 62.100 -0.021 0.000 1.094 2 T CB 0.720 69.576 68.868 -0.020 0.000 0.968 2 T HN 0.876 nan 8.240 nan 0.000 0.521 3 D N 1.064 121.447 120.400 -0.029 0.000 2.443 3 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 3 D C 1.564 177.833 176.300 -0.051 0.000 1.172 3 D CA -0.103 53.876 54.000 -0.036 0.000 0.878 3 D CB 0.637 41.419 40.800 -0.030 0.000 1.204 3 D HN 0.238 nan 8.370 nan 0.000 0.453 4 V N 1.554 121.429 119.914 -0.065 0.000 2.407 4 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 4 V C 2.292 178.305 176.094 -0.134 0.000 1.055 4 V CA 1.474 63.714 62.300 -0.100 0.000 1.049 4 V CB -1.044 30.712 31.823 -0.112 0.000 0.662 4 V HN 0.681 nan 8.190 nan 0.000 0.455 5 I N 1.340 121.847 120.570 -0.106 0.000 2.179 5 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 5 I C 2.948 179.024 176.117 -0.068 0.000 1.088 5 I CA 1.781 63.023 61.300 -0.097 0.000 1.357 5 I CB -0.699 37.273 38.000 -0.047 0.000 1.051 5 I HN 0.380 nan 8.210 nan 0.000 0.409 6 A N 0.057 122.848 122.820 -0.049 0.000 1.898 6 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 6 A C 2.275 179.836 177.584 -0.038 0.000 1.181 6 A CA 1.354 53.372 52.037 -0.032 0.000 0.620 6 A CB -0.563 18.422 19.000 -0.024 0.000 0.819 6 A HN 0.442 nan 8.150 nan 0.000 0.442 7 Q N -0.542 119.226 119.800 -0.053 0.000 2.061 7 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 7 Q C 2.394 178.359 176.000 -0.059 0.000 0.984 7 Q CA 1.865 57.636 55.803 -0.053 0.000 0.846 7 Q CB -0.261 28.439 28.738 -0.063 0.000 0.902 7 Q HN 0.850 nan 8.270 nan 0.000 0.421 8 R N 0.618 121.060 120.500 -0.097 0.000 2.115 8 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 8 R C 1.681 177.977 176.300 -0.006 0.000 1.100 8 R CA 1.280 57.326 56.100 -0.091 0.000 0.980 8 R CB -0.208 29.935 30.300 -0.262 0.000 0.875 8 R HN 0.062 nan 8.270 nan 0.000 0.445 9 K N 0.985 121.381 120.400 -0.007 0.000 2.148 9 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 9 K C 2.285 178.902 176.600 0.028 0.000 1.050 9 K CA 1.278 57.584 56.287 0.031 0.000 0.942 9 K CB -0.130 32.383 32.500 0.021 0.000 0.724 9 K HN 0.277 nan 8.250 nan 0.000 0.446 10 A N 1.396 124.221 122.820 0.008 0.000 1.902 10 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 10 A C 2.115 179.708 177.584 0.015 0.000 1.181 10 A CA 1.327 53.368 52.037 0.008 0.000 0.623 10 A CB -0.530 18.468 19.000 -0.004 0.000 0.818 10 A HN 0.169 nan 8.150 nan 0.000 0.443 11 I N -0.663 119.914 120.570 0.012 0.000 2.286 11 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 11 I C 2.301 178.448 176.117 0.049 0.000 1.104 11 I CA 0.865 62.175 61.300 0.016 0.000 1.397 11 I CB -0.273 37.723 38.000 -0.007 0.000 1.072 11 I HN 0.250 nan 8.210 nan 0.000 0.417 12 L N 0.603 121.875 121.223 0.081 0.000 2.093 12 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 12 L C 2.600 179.529 176.870 0.098 0.000 1.085 12 L CA 1.332 56.249 54.840 0.130 0.000 0.755 12 L CB -0.521 41.652 42.059 0.190 0.000 0.904 12 L HN 0.198 nan 8.230 nan 0.000 0.435 13 K N 0.056 120.497 120.400 0.068 0.000 2.097 13 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 13 K C 2.196 178.824 176.600 0.046 0.000 1.049 13 K CA 1.524 57.843 56.287 0.052 0.000 0.933 13 K CB -0.031 32.491 32.500 0.036 0.000 0.717 13 K HN 0.299 nan 8.250 nan 0.000 0.442 14 Q N 0.034 119.858 119.800 0.039 0.000 2.119 14 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 14 Q C 2.053 178.076 176.000 0.039 0.000 0.972 14 Q CA 1.218 57.039 55.803 0.031 0.000 0.847 14 Q CB 0.057 28.807 28.738 0.021 0.000 0.903 14 Q HN 0.365 nan 8.270 nan 0.000 0.433 15 M N -0.483 119.151 119.600 0.056 0.000 2.159 15 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 15 M C 2.129 178.471 176.300 0.069 0.000 1.063 15 M CA 1.528 56.868 55.300 0.067 0.000 1.110 15 M CB -0.579 32.079 32.600 0.098 0.000 1.374 15 M HN 0.405 nan 8.290 nan 0.000 0.411 16 G N 0.052 108.898 108.800 0.076 0.000 2.408 16 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 16 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 16 G C 1.317 176.246 174.900 0.048 0.000 1.150 16 G CA 0.545 45.687 45.100 0.070 0.000 0.776 16 G HN 0.518 nan 8.290 nan 0.000 0.542 17 E N 0.537 120.761 120.200 0.039 0.000 2.152 17 E HA 0.055 4.405 4.350 -0.000 0.000 0.192 17 E C 2.835 179.449 176.600 0.023 0.000 0.983 17 E CA 0.607 57.023 56.400 0.027 0.000 0.818 17 E CB -0.113 29.599 29.700 0.020 0.000 0.758 17 E HN 0.411 nan 8.360 nan 0.000 0.467 18 A N 0.866 123.702 122.820 0.026 0.000 1.969 18 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 18 A C 2.271 179.869 177.584 0.024 0.000 1.169 18 A CA 1.464 53.513 52.037 0.020 0.000 0.635 18 A CB -0.547 18.466 19.000 0.022 0.000 0.810 18 A HN 0.133 nan 8.150 nan 0.000 0.445 19 T N -0.290 114.284 114.554 0.034 0.000 2.985 19 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 19 T C 1.830 176.550 174.700 0.033 0.000 1.076 19 T CA 1.291 63.413 62.100 0.037 0.000 1.135 19 T CB -0.092 68.804 68.868 0.047 0.000 0.890 19 T HN 0.513 nan 8.240 nan 0.000 0.480 20 K N 0.970 121.388 120.400 0.029 0.000 2.020 20 K HA -0.107 4.213 4.320 -0.000 0.000 0.212 20 K C -0.549 176.065 176.600 0.023 0.000 1.050 20 K CA 1.625 57.927 56.287 0.026 0.000 0.929 20 K CB -0.922 31.591 32.500 0.022 0.000 0.714 20 K HN 0.324 nan 8.250 nan 0.000 0.443 21 P HA -0.153 nan 4.420 nan 0.000 0.218 21 P C 1.342 178.656 177.300 0.024 0.000 1.149 21 P CA 1.383 64.489 63.100 0.010 0.000 0.817 21 P CB -0.059 31.635 31.700 -0.009 0.000 0.785 22 I N 0.054 120.643 120.570 0.032 0.000 2.252 22 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 22 I C 2.601 178.754 176.117 0.060 0.000 1.102 22 I CA 1.299 62.632 61.300 0.056 0.000 1.385 22 I CB -0.770 37.264 38.000 0.057 0.000 1.064 22 I HN -0.094 nan 8.210 nan 0.000 0.414 23 A N 0.799 123.646 122.820 0.046 0.000 1.933 23 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 23 A C 2.520 180.129 177.584 0.042 0.000 1.175 23 A CA 1.805 53.867 52.037 0.042 0.000 0.628 23 A CB -0.735 18.286 19.000 0.036 0.000 0.814 23 A HN 0.433 nan 8.150 nan 0.000 0.444 24 A N -0.677 122.167 122.820 0.039 0.000 1.969 24 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 24 A C 2.223 179.838 177.584 0.051 0.000 1.169 24 A CA 1.705 53.764 52.037 0.038 0.000 0.635 24 A CB -0.494 18.523 19.000 0.029 0.000 0.810 24 A HN 0.541 nan 8.150 nan 0.000 0.445 25 M N -0.718 118.924 119.600 0.070 0.000 2.132 25 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 25 M C 2.026 178.383 176.300 0.094 0.000 1.065 25 M CA 1.208 56.572 55.300 0.107 0.000 1.122 25 M CB -0.428 32.275 32.600 0.171 0.000 1.365 25 M HN 0.355 nan 8.290 nan 0.000 0.411 26 L N -0.085 121.185 121.223 0.078 0.000 2.083 26 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 26 L C 1.999 178.893 176.870 0.039 0.000 1.083 26 L CA 1.235 56.108 54.840 0.055 0.000 0.752 26 L CB -0.513 41.573 42.059 0.046 0.000 0.899 26 L HN 0.265 nan 8.230 nan 0.000 0.433 27 K N -0.114 120.309 120.400 0.039 0.000 2.444 27 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 27 K C 1.208 177.826 176.600 0.030 0.000 1.024 27 K CA 0.585 56.890 56.287 0.029 0.000 1.077 27 K CB 0.341 32.857 32.500 0.026 0.000 0.833 27 K HN 0.390 nan 8.250 nan 0.000 0.517 28 G N 2.178 111.002 108.800 0.040 0.000 2.155 28 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 28 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 28 G C 0.526 175.448 174.900 0.037 0.000 0.983 28 G CA 0.696 45.821 45.100 0.040 0.000 0.676 28 G HN 0.504 nan 8.290 nan 0.000 0.528 29 E N -0.161 120.059 120.200 0.035 0.000 2.358 29 E HA 0.419 4.769 4.350 -0.000 0.000 0.195 29 E C 1.240 177.858 176.600 0.030 0.000 1.010 29 E CA 0.762 57.179 56.400 0.028 0.000 0.856 29 E CB 0.236 29.951 29.700 0.024 0.000 0.795 29 E HN 0.897 nan 8.360 nan 0.000 0.504 30 A N 0.960 123.804 122.820 0.040 0.000 2.475 30 A HA 0.381 4.701 4.320 -0.000 0.000 0.301 30 A C -0.732 176.888 177.584 0.059 0.000 1.059 30 A CA -0.823 51.236 52.037 0.037 0.000 0.710 30 A CB 1.538 20.554 19.000 0.027 0.000 1.288 30 A HN -0.169 nan 8.150 nan 0.000 0.408 31 K N 1.955 122.386 120.400 0.052 0.000 2.326 31 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 31 K C 0.066 176.733 176.600 0.112 0.000 1.018 31 K CA -0.332 56.006 56.287 0.085 0.000 0.962 31 K CB 0.500 33.035 32.500 0.057 0.000 0.953 31 K HN 0.834 nan 8.250 nan 0.000 0.475 32 W N 4.712 126.013 121.300 0.003 0.000 2.293 32 W HA -0.056 4.604 4.660 -0.000 0.000 0.342 32 W C -0.581 175.940 176.519 0.003 0.000 1.274 32 W CA 0.497 57.844 57.345 0.003 0.000 1.290 32 W CB 0.455 29.916 29.460 0.002 0.000 1.176 32 W HN 0.491 nan 8.180 nan 0.000 0.570 33 D N 4.823 124.578 120.400 -1.074 0.000 2.452 33 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 33 D C 0.721 176.269 176.300 -1.253 0.000 1.366 33 D CA -0.312 53.105 54.000 -0.971 0.000 0.986 33 D CB 1.363 41.909 40.800 -0.423 0.000 1.420 33 D HN 0.527 nan 8.370 nan 0.000 0.583 34 Q N 3.425 122.480 119.800 -1.241 0.000 2.061 34 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 34 Q C 1.663 177.447 176.000 -0.361 0.000 0.984 34 Q CA 2.639 58.022 55.803 -0.701 0.000 0.846 34 Q CB -0.023 28.612 28.738 -0.172 0.000 0.902 34 Q HN 0.518 nan 8.270 nan 0.000 0.421 35 A N -0.505 122.149 122.820 -0.277 0.000 1.902 35 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 35 A C 2.292 179.779 177.584 -0.162 0.000 1.181 35 A CA 1.672 53.610 52.037 -0.165 0.000 0.623 35 A CB -0.848 18.076 19.000 -0.127 0.000 0.818 35 A HN 0.300 nan 8.150 nan 0.000 0.443 36 V N -0.445 119.341 119.914 -0.214 0.000 2.307 36 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 36 V C 2.570 178.583 176.094 -0.135 0.000 1.045 36 V CA 1.936 64.141 62.300 -0.158 0.000 1.024 36 V CB -0.726 31.000 31.823 -0.162 0.000 0.651 36 V HN 0.369 nan 8.190 nan 0.000 0.449 37 V N -0.701 119.095 119.914 -0.197 0.000 2.407 37 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 37 V C 2.528 178.598 176.094 -0.041 0.000 1.055 37 V CA 1.766 64.009 62.300 -0.096 0.000 1.049 37 V CB -0.650 31.127 31.823 -0.077 0.000 0.662 37 V HN 0.459 nan 8.190 nan 0.000 0.455 38 Q N 0.057 119.821 119.800 -0.059 0.000 2.119 38 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 38 Q C 2.252 178.241 176.000 -0.020 0.000 0.972 38 Q CA 1.616 57.407 55.803 -0.020 0.000 0.847 38 Q CB -0.425 28.299 28.738 -0.022 0.000 0.903 38 Q HN 0.652 nan 8.270 nan 0.000 0.433 39 K N -0.691 119.687 120.400 -0.037 0.000 2.057 39 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 39 K C 2.031 178.622 176.600 -0.015 0.000 1.050 39 K CA 1.364 57.635 56.287 -0.026 0.000 0.935 39 K CB 0.030 32.508 32.500 -0.036 0.000 0.715 39 K HN 0.059 nan 8.250 nan 0.000 0.439 40 S N 1.377 117.068 115.700 -0.015 0.000 2.368 40 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 40 S C 1.857 176.463 174.600 0.010 0.000 1.030 40 S CA 1.090 59.290 58.200 -0.001 0.000 0.999 40 S CB -0.185 63.017 63.200 0.002 0.000 0.844 40 S HN 0.263 nan 8.310 nan 0.000 0.459 41 L N 0.998 122.228 121.223 0.012 0.000 2.093 41 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 41 L C 2.739 179.618 176.870 0.015 0.000 1.085 41 L CA 1.116 55.968 54.840 0.020 0.000 0.755 41 L CB -0.632 41.444 42.059 0.028 0.000 0.904 41 L HN 0.319 nan 8.230 nan 0.000 0.435 42 A N -0.012 122.813 122.820 0.008 0.000 1.930 42 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 42 A C 2.529 180.117 177.584 0.005 0.000 1.175 42 A CA 1.561 53.601 52.037 0.006 0.000 0.627 42 A CB -0.576 18.424 19.000 0.001 0.000 0.815 42 A HN 0.387 nan 8.150 nan 0.000 0.443 43 A N -0.026 122.797 122.820 0.005 0.000 1.898 43 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 43 A C 2.106 179.697 177.584 0.013 0.000 1.181 43 A CA 1.467 53.508 52.037 0.007 0.000 0.620 43 A CB -0.568 18.436 19.000 0.007 0.000 0.819 43 A HN 0.481 nan 8.150 nan 0.000 0.442 44 I N -0.308 120.274 120.570 0.020 0.000 2.226 44 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 44 I C 2.958 179.091 176.117 0.027 0.000 1.100 44 I CA 1.034 62.352 61.300 0.030 0.000 1.374 44 I CB -0.277 37.744 38.000 0.034 0.000 1.057 44 I HN 0.366 nan 8.210 nan 0.000 0.413 45 A N 0.368 123.199 122.820 0.019 0.000 1.898 45 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 45 A C 1.993 179.580 177.584 0.004 0.000 1.181 45 A CA 1.900 53.946 52.037 0.015 0.000 0.620 45 A CB -0.541 18.466 19.000 0.012 0.000 0.819 45 A HN 0.332 nan 8.150 nan 0.000 0.442 46 D N 0.296 120.696 120.400 -0.001 0.000 2.117 46 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 46 D C 1.298 177.583 176.300 -0.025 0.000 0.987 46 D CA 1.433 55.427 54.000 -0.011 0.000 0.829 46 D CB -0.424 40.371 40.800 -0.009 0.000 0.961 46 D HN 0.369 nan 8.370 nan 0.000 0.460 47 D N 0.256 120.644 120.400 -0.020 0.000 2.144 47 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 47 D C 2.006 178.250 176.300 -0.093 0.000 0.984 47 D CA 0.744 54.720 54.000 -0.039 0.000 0.834 47 D CB -0.317 40.479 40.800 -0.006 0.000 0.955 47 D HN 0.026 nan 8.370 nan 0.000 0.465 48 S N 0.149 115.816 115.700 -0.054 0.000 2.474 48 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 48 S C 1.649 176.176 174.600 -0.122 0.000 0.997 48 S CA 0.668 58.821 58.200 -0.077 0.000 0.949 48 S CB 0.097 63.345 63.200 0.080 0.000 0.766 48 S HN 0.302 nan 8.310 nan 0.000 0.517 49 K N 0.765 121.118 120.400 -0.077 0.000 2.314 49 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 49 K C 1.822 178.372 176.600 -0.083 0.000 1.045 49 K CA 0.522 56.774 56.287 -0.059 0.000 0.988 49 K CB 0.129 32.612 32.500 -0.028 0.000 0.783 49 K HN 0.201 nan 8.250 nan 0.000 0.484 50 K N 0.647 120.981 120.400 -0.110 0.000 2.128 50 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 50 K C 1.855 178.371 176.600 -0.141 0.000 1.050 50 K CA 0.431 56.659 56.287 -0.099 0.000 0.966 50 K CB 0.107 32.560 32.500 -0.078 0.000 0.759 50 K HN -0.033 nan 8.250 nan 0.000 0.454 51 L N 1.132 122.187 121.223 -0.279 0.000 2.129 51 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 51 L C -0.941 175.822 176.870 -0.179 0.000 1.087 51 L CA 1.227 55.854 54.840 -0.357 0.000 0.757 51 L CB -1.160 40.359 42.059 -0.900 0.000 0.896 51 L HN 0.069 nan 8.230 nan 0.000 0.434 52 P HA -0.173 nan 4.420 nan 0.000 0.221 52 P C 0.991 178.393 177.300 0.171 0.000 1.145 52 P CA 1.499 64.645 63.100 0.077 0.000 0.795 52 P CB 0.033 31.760 31.700 0.045 0.000 0.775 53 A N -1.510 121.363 122.820 0.087 0.000 2.275 53 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 53 A C 1.310 178.941 177.584 0.077 0.000 1.201 53 A CA 0.332 52.417 52.037 0.081 0.000 0.843 53 A CB -0.826 18.192 19.000 0.029 0.000 0.873 53 A HN 0.153 nan 8.150 nan 0.000 0.492 54 L N -1.330 119.954 121.223 0.102 0.000 2.965 54 L HA 0.372 4.712 4.340 -0.000 0.000 0.254 54 L C -0.656 176.090 176.870 -0.206 0.000 1.220 54 L CA 0.055 54.861 54.840 -0.058 0.000 1.023 54 L CB 0.110 42.064 42.059 -0.175 0.000 1.355 54 L HN 0.304 nan 8.230 nan 0.000 0.545 55 F N 1.679 121.724 119.950 0.158 0.000 2.523 55 F HA 0.345 4.872 4.527 -0.000 0.000 0.322 55 F C -2.066 173.882 175.800 0.247 0.000 1.361 55 F CA -1.984 56.150 58.000 0.224 0.000 1.151 55 F CB 0.777 39.918 39.000 0.234 0.000 1.391 55 F HN -0.084 nan 8.300 nan 0.000 0.566 56 P HA 0.150 nan 4.420 nan 0.000 0.275 56 P C 0.444 177.589 177.300 -0.259 0.000 1.228 56 P CA 0.042 63.158 63.100 0.026 0.000 0.786 56 P CB 1.733 33.417 31.700 -0.028 0.000 0.927 57 A N 2.703 125.256 122.820 -0.446 0.000 2.015 57 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 57 A C 1.334 178.530 177.584 -0.645 0.000 1.163 57 A CA 1.700 53.148 52.037 -0.982 0.000 0.646 57 A CB -1.255 17.440 19.000 -0.508 0.000 0.806 57 A HN 0.642 nan 8.150 nan 0.000 0.448 58 D N -0.208 119.993 120.400 -0.331 0.000 2.338 58 D HA -0.000 4.640 4.640 -0.000 0.000 0.239 58 D C 0.624 176.827 176.300 -0.162 0.000 1.095 58 D CA 0.808 54.686 54.000 -0.204 0.000 0.888 58 D CB -0.476 40.251 40.800 -0.122 0.000 0.899 58 D HN 0.315 nan 8.370 nan 0.000 0.525 59 S N -0.855 114.726 115.700 -0.198 0.000 2.422 59 S HA 0.260 4.730 4.470 -0.000 0.000 0.226 59 S C 0.998 175.591 174.600 -0.012 0.000 1.242 59 S CA -0.927 57.227 58.200 -0.077 0.000 1.231 59 S CB 0.674 63.853 63.200 -0.034 0.000 1.067 59 S HN -0.104 nan 8.310 nan 0.000 0.462 60 K N 1.275 121.644 120.400 -0.053 0.000 2.211 60 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 60 K C 0.636 177.302 176.600 0.109 0.000 1.050 60 K CA 0.807 57.145 56.287 0.085 0.000 0.945 60 K CB -0.105 32.410 32.500 0.025 0.000 0.732 60 K HN 0.581 nan 8.250 nan 0.000 0.451 61 T N -0.876 113.709 114.554 0.052 0.000 3.105 61 T HA 0.546 4.896 4.350 -0.000 0.000 0.321 61 T C -0.313 174.401 174.700 0.024 0.000 1.135 61 T CA -0.406 61.721 62.100 0.046 0.000 1.053 61 T CB 1.602 70.491 68.868 0.034 0.000 1.133 61 T HN 0.244 nan 8.240 nan 0.000 0.463 62 G N 2.303 111.119 108.800 0.026 0.000 3.366 62 G HA2 0.584 4.544 3.960 -0.000 0.000 0.179 62 G HA3 0.584 4.544 3.960 -0.000 0.000 0.179 62 G C 0.934 175.841 174.900 0.011 0.000 1.143 62 G CA 0.359 45.466 45.100 0.012 0.000 0.810 62 G HN 0.963 nan 8.290 nan 0.000 0.697 63 G N -0.958 107.847 108.800 0.008 0.000 2.490 63 G HA2 0.208 4.168 3.960 -0.000 0.000 0.211 63 G HA3 0.208 4.168 3.960 -0.000 0.000 0.211 63 G C 0.730 175.637 174.900 0.013 0.000 1.159 63 G CA 1.478 46.583 45.100 0.007 0.000 0.819 63 G HN 0.468 nan 8.290 nan 0.000 0.539 64 D N -0.529 119.881 120.400 0.016 0.000 3.318 64 D HA 0.212 4.852 4.640 -0.000 0.000 0.210 64 D C -0.218 176.104 176.300 0.037 0.000 1.157 64 D CA 0.718 54.732 54.000 0.023 0.000 1.234 64 D CB 0.458 41.270 40.800 0.019 0.000 1.003 64 D HN -0.041 nan 8.370 nan 0.000 0.316 65 T N -0.923 113.660 114.554 0.047 0.000 0.557 65 T HA -0.064 4.286 4.350 -0.000 0.000 0.772 65 T C 0.058 174.807 174.700 0.082 0.000 0.992 65 T CA 0.613 62.759 62.100 0.077 0.000 4.067 65 T CB -0.592 68.332 68.868 0.094 0.000 2.297 65 T HN 0.497 nan 8.240 nan 0.000 0.397 66 A N 3.307 126.184 122.820 0.095 0.000 2.430 66 A HA 0.686 5.006 4.320 -0.000 0.000 0.243 66 A C 1.153 178.807 177.584 0.118 0.000 1.254 66 A CA 0.831 52.916 52.037 0.081 0.000 0.914 66 A CB 0.321 19.354 19.000 0.054 0.000 0.998 66 A HN 1.566 nan 8.150 nan 0.000 0.515 67 A N 0.689 123.610 122.820 0.169 0.000 2.454 67 A HA 0.544 4.864 4.320 -0.000 0.000 0.260 67 A C 0.138 177.789 177.584 0.111 0.000 1.106 67 A CA -0.048 52.110 52.037 0.201 0.000 0.780 67 A CB -0.188 19.019 19.000 0.345 0.000 1.044 67 A HN 0.467 nan 8.150 nan 0.000 0.498 68 L N 3.849 125.107 121.223 0.057 0.000 2.399 68 L HA 0.252 4.592 4.340 -0.000 0.000 0.266 68 L C -1.433 175.419 176.870 -0.031 0.000 1.114 68 L CA -1.863 52.998 54.840 0.034 0.000 0.804 68 L CB 1.103 43.185 42.059 0.038 0.000 1.146 68 L HN 0.481 nan 8.230 nan 0.000 0.451 69 P HA -0.176 nan 4.420 nan 0.000 0.219 69 P C 1.292 178.601 177.300 0.014 0.000 1.146 69 P CA 0.879 64.049 63.100 0.117 0.000 0.808 69 P CB 0.118 31.898 31.700 0.133 0.000 0.779 70 K N 0.140 120.539 120.400 -0.001 0.000 2.286 70 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 70 K C 1.810 178.428 176.600 0.029 0.000 1.045 70 K CA 1.076 57.388 56.287 0.041 0.000 0.935 70 K CB -0.840 31.684 32.500 0.040 0.000 0.737 70 K HN 0.209 nan 8.250 nan 0.000 0.460 71 I N 0.216 120.612 120.570 -0.289 0.000 2.208 71 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 71 I C 1.495 177.152 176.117 -0.767 0.000 1.097 71 I CA 1.262 62.033 61.300 -0.881 0.000 1.363 71 I CB -0.295 36.698 38.000 -1.678 0.000 1.051 71 I HN 0.005 nan 8.210 nan 0.000 0.413 72 F N 0.243 120.115 119.950 -0.130 0.000 2.748 72 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 72 F C 2.143 177.930 175.800 -0.021 0.000 1.154 72 F CA 0.421 58.374 58.000 -0.077 0.000 1.446 72 F CB -0.456 38.515 39.000 -0.047 0.000 1.112 72 F HN 0.017 nan 8.300 nan 0.000 0.584 73 E N -0.674 119.578 120.200 0.085 0.000 2.452 73 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 73 E C 0.120 176.767 176.600 0.078 0.000 1.022 73 E CA 0.494 56.947 56.400 0.087 0.000 0.890 73 E CB 0.156 29.904 29.700 0.081 0.000 0.918 73 E HN 0.198 nan 8.360 nan 0.000 0.496 74 D N -0.376 120.063 120.400 0.066 0.000 3.078 74 D HA 0.088 4.728 4.640 -0.000 0.000 0.363 74 D C 1.009 177.308 176.300 -0.002 0.000 1.391 74 D CA -0.054 54.001 54.000 0.091 0.000 0.754 74 D CB 0.400 41.344 40.800 0.241 0.000 1.238 74 D HN -0.213 nan 8.370 nan 0.000 0.500 75 K N 0.531 120.915 120.400 -0.026 0.000 2.103 75 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 75 K C 1.771 178.393 176.600 0.038 0.000 1.048 75 K CA 1.625 57.894 56.287 -0.029 0.000 0.930 75 K CB -0.089 32.440 32.500 0.048 0.000 0.716 75 K HN 0.181 nan 8.250 nan 0.000 0.444 76 A N 0.774 123.620 122.820 0.043 0.000 1.902 76 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 76 A C 2.116 179.716 177.584 0.027 0.000 1.181 76 A CA 2.000 54.062 52.037 0.042 0.000 0.623 76 A CB -0.571 18.453 19.000 0.040 0.000 0.818 76 A HN 0.402 nan 8.150 nan 0.000 0.443 77 K N -1.546 118.876 120.400 0.037 0.000 2.057 77 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 77 K C 1.834 178.417 176.600 -0.029 0.000 1.049 77 K CA 1.680 57.994 56.287 0.046 0.000 0.931 77 K CB -0.347 32.238 32.500 0.142 0.000 0.714 77 K HN 0.401 nan 8.250 nan 0.000 0.440 78 F N 2.323 122.061 119.950 -0.353 0.000 2.075 78 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 78 F C 1.681 177.257 175.800 -0.374 0.000 1.113 78 F CA 1.928 59.528 58.000 -0.668 0.000 1.218 78 F CB -0.280 38.074 39.000 -1.076 0.000 0.984 78 F HN 0.115 nan 8.300 nan 0.000 0.472 79 D N 0.393 120.758 120.400 -0.059 0.000 2.123 79 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 79 D C 1.788 178.059 176.300 -0.050 0.000 0.992 79 D CA 1.629 55.637 54.000 0.013 0.000 0.833 79 D CB -0.597 40.266 40.800 0.104 0.000 0.954 79 D HN 0.353 nan 8.370 nan 0.000 0.455 80 D N -0.115 120.245 120.400 -0.067 0.000 2.264 80 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 80 D C 2.215 178.452 176.300 -0.105 0.000 0.966 80 D CA 0.138 54.107 54.000 -0.053 0.000 0.864 80 D CB -0.121 40.663 40.800 -0.027 0.000 0.933 80 D HN 0.244 nan 8.370 nan 0.000 0.499 81 L N -0.693 120.391 121.223 -0.232 0.000 2.056 81 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 81 L C 2.151 178.844 176.870 -0.296 0.000 1.078 81 L CA 0.790 55.451 54.840 -0.299 0.000 0.749 81 L CB -0.328 41.461 42.059 -0.450 0.000 0.901 81 L HN 0.017 nan 8.230 nan 0.000 0.433 82 F N -0.127 119.651 119.950 -0.286 0.000 2.171 82 F HA -0.215 4.312 4.527 0.000 0.000 0.300 82 F C 2.622 178.348 175.800 -0.124 0.000 1.090 82 F CA 0.843 58.713 58.000 -0.216 0.000 1.293 82 F CB -0.316 38.544 39.000 -0.235 0.000 1.013 82 F HN 0.049 nan 8.300 nan 0.000 0.486 83 A N 0.089 122.957 122.820 0.079 0.000 1.930 83 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 83 A C 2.130 179.723 177.584 0.014 0.000 1.175 83 A CA 1.485 53.547 52.037 0.041 0.000 0.627 83 A CB -0.533 18.481 19.000 0.024 0.000 0.815 83 A HN 0.285 nan 8.150 nan 0.000 0.443 84 K N -0.532 119.860 120.400 -0.013 0.000 2.032 84 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 84 K C 1.964 178.555 176.600 -0.016 0.000 1.048 84 K CA 1.343 57.616 56.287 -0.024 0.000 0.927 84 K CB -0.346 32.125 32.500 -0.048 0.000 0.712 84 K HN 0.472 nan 8.250 nan 0.000 0.441 85 L N 0.460 121.674 121.223 -0.015 0.000 2.017 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 85 L C 2.418 179.302 176.870 0.023 0.000 1.073 85 L CA 1.333 56.175 54.840 0.002 0.000 0.745 85 L CB -0.449 41.622 42.059 0.020 0.000 0.894 85 L HN 0.221 nan 8.230 nan 0.000 0.432 86 A N -0.231 122.612 122.820 0.038 0.000 1.877 86 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 86 A C 2.436 180.031 177.584 0.017 0.000 1.186 86 A CA 1.829 53.883 52.037 0.029 0.000 0.620 86 A CB -0.836 18.180 19.000 0.028 0.000 0.822 86 A HN 0.530 nan 8.150 nan 0.000 0.443 87 A N -0.282 122.546 122.820 0.013 0.000 1.902 87 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 87 A C 2.496 180.085 177.584 0.008 0.000 1.181 87 A CA 2.207 54.250 52.037 0.009 0.000 0.623 87 A CB -0.979 18.024 19.000 0.005 0.000 0.818 87 A HN 1.075 nan 8.150 nan 0.000 0.443 88 A N -0.290 122.534 122.820 0.006 0.000 1.898 88 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 88 A C 2.478 180.070 177.584 0.013 0.000 1.181 88 A CA 1.881 53.922 52.037 0.006 0.000 0.620 88 A CB -0.930 18.070 19.000 -0.000 0.000 0.819 88 A HN 1.035 nan 8.150 nan 0.000 0.442 89 A N -1.098 121.731 122.820 0.015 0.000 1.969 89 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 89 A C 2.270 179.867 177.584 0.020 0.000 1.169 89 A CA 2.184 54.234 52.037 0.021 0.000 0.635 89 A CB -1.037 17.976 19.000 0.022 0.000 0.810 89 A HN 0.417 nan 8.150 nan 0.000 0.445 90 T N 0.079 114.643 114.554 0.017 0.000 2.770 90 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 90 T C 2.257 176.967 174.700 0.016 0.000 1.039 90 T CA 1.386 63.495 62.100 0.015 0.000 1.142 90 T CB -0.391 68.484 68.868 0.012 0.000 0.868 90 T HN 0.562 nan 8.240 nan 0.000 0.435 91 A N 1.457 124.286 122.820 0.015 0.000 1.972 91 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 91 A C 2.546 180.142 177.584 0.020 0.000 1.169 91 A CA 1.644 53.690 52.037 0.014 0.000 0.635 91 A CB -0.945 18.061 19.000 0.010 0.000 0.810 91 A HN 0.494 nan 8.150 nan 0.000 0.446 92 A N -0.546 122.288 122.820 0.024 0.000 2.125 92 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 92 A C 1.946 179.557 177.584 0.045 0.000 1.156 92 A CA 1.475 53.533 52.037 0.035 0.000 0.671 92 A CB -0.524 18.500 19.000 0.039 0.000 0.794 92 A HN 0.697 nan 8.150 nan 0.000 0.459 93 Q N -0.964 118.858 119.800 0.037 0.000 2.226 93 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 93 Q C 1.976 178.002 176.000 0.043 0.000 0.975 93 Q CA 1.289 57.116 55.803 0.039 0.000 0.866 93 Q CB -0.230 28.524 28.738 0.027 0.000 0.915 93 Q HN 0.680 nan 8.270 nan 0.000 0.440 94 G N -0.130 108.691 108.800 0.035 0.000 2.673 94 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.208 94 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.208 94 G C 1.503 176.423 174.900 0.033 0.000 1.128 94 G CA 0.761 45.881 45.100 0.032 0.000 0.805 94 G HN 0.416 nan 8.290 nan 0.000 0.526 95 T N -0.860 113.712 114.554 0.030 0.000 2.978 95 T HA 0.263 4.613 4.350 -0.000 0.000 0.262 95 T C 1.176 175.893 174.700 0.028 0.000 1.063 95 T CA 0.034 62.146 62.100 0.021 0.000 1.140 95 T CB -0.072 68.803 68.868 0.013 0.000 0.886 95 T HN 0.070 nan 8.240 nan 0.000 0.470 96 I N 3.002 123.607 120.570 0.057 0.000 2.281 96 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 96 I C 1.026 177.242 176.117 0.165 0.000 1.085 96 I CA -0.407 60.947 61.300 0.090 0.000 1.257 96 I CB 0.839 38.919 38.000 0.132 0.000 1.430 96 I HN 0.402 nan 8.210 nan 0.000 0.489 97 K N 3.369 123.831 120.400 0.104 0.000 2.517 97 K HA 0.284 4.604 4.320 -0.000 0.000 0.210 97 K C -0.810 175.867 176.600 0.128 0.000 1.166 97 K CA -0.353 56.043 56.287 0.182 0.000 1.030 97 K CB 0.549 33.108 32.500 0.097 0.000 0.974 97 K HN 0.548 nan 8.250 nan 0.000 0.585 98 D N -0.577 119.594 120.400 -0.382 0.000 2.692 98 D HA -0.032 4.608 4.640 -0.000 0.000 0.290 98 D C 0.312 175.649 176.300 -1.605 0.000 1.281 98 D CA -0.831 52.556 54.000 -1.022 0.000 0.804 98 D CB 0.885 41.402 40.800 -0.470 0.000 1.331 98 D HN -0.017 nan 8.370 nan 0.000 0.432 99 E N -0.201 119.050 120.200 -1.581 0.000 2.085 99 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 99 E C 1.781 178.109 176.600 -0.454 0.000 0.994 99 E CA 1.717 57.595 56.400 -0.870 0.000 0.801 99 E CB -0.229 29.201 29.700 -0.450 0.000 0.743 99 E HN 0.482 nan 8.360 nan 0.000 0.453 100 A N 0.706 123.305 122.820 -0.368 0.000 1.898 100 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 100 A C 2.329 179.805 177.584 -0.180 0.000 1.181 100 A CA 1.924 53.832 52.037 -0.215 0.000 0.620 100 A CB -0.636 18.266 19.000 -0.164 0.000 0.819 100 A HN 0.447 nan 8.150 nan 0.000 0.442 101 S N -0.366 115.207 115.700 -0.213 0.000 2.453 101 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 101 S C 1.767 176.306 174.600 -0.101 0.000 1.005 101 S CA 1.095 59.218 58.200 -0.130 0.000 0.949 101 S CB -0.515 62.624 63.200 -0.103 0.000 0.774 101 S HN 0.448 nan 8.310 nan 0.000 0.510 102 L N 1.746 122.875 121.223 -0.157 0.000 1.994 102 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 102 L C 2.233 179.088 176.870 -0.024 0.000 1.071 102 L CA 1.819 56.636 54.840 -0.038 0.000 0.745 102 L CB -0.649 41.413 42.059 0.005 0.000 0.892 102 L HN 0.115 nan 8.230 nan 0.000 0.431 103 K N -0.456 119.910 120.400 -0.057 0.000 2.147 103 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 103 K C 2.015 178.597 176.600 -0.030 0.000 1.049 103 K CA 1.129 57.396 56.287 -0.034 0.000 0.936 103 K CB -0.310 32.164 32.500 -0.044 0.000 0.722 103 K HN 0.517 nan 8.250 nan 0.000 0.446 104 A N 1.433 124.228 122.820 -0.042 0.000 1.968 104 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 104 A C 1.486 179.058 177.584 -0.019 0.000 1.169 104 A CA 1.155 53.173 52.037 -0.032 0.000 0.638 104 A CB -0.015 18.960 19.000 -0.041 0.000 0.812 104 A HN 0.240 nan 8.150 nan 0.000 0.446 105 N N -1.383 117.309 118.700 -0.012 0.000 2.171 105 N HA 0.078 4.818 4.740 -0.000 0.000 0.212 105 N C 0.997 176.512 175.510 0.008 0.000 1.184 105 N CA 0.055 53.104 53.050 -0.002 0.000 0.888 105 N CB 0.503 38.992 38.487 0.003 0.000 1.038 105 N HN 0.368 nan 8.380 nan 0.000 0.517 106 I N 1.849 122.427 120.570 0.014 0.000 2.493 106 I HA 0.003 4.173 4.170 -0.000 0.000 0.254 106 I C 2.099 178.223 176.117 0.011 0.000 1.160 106 I CA 0.815 62.129 61.300 0.023 0.000 1.445 106 I CB -0.490 37.532 38.000 0.036 0.000 1.086 106 I HN 0.044 nan 8.210 nan 0.000 0.433 107 G N -0.024 108.778 108.800 0.003 0.000 2.440 107 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 107 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 107 G C 1.691 176.585 174.900 -0.009 0.000 1.154 107 G CA 0.570 45.668 45.100 -0.004 0.000 0.767 107 G HN 0.527 nan 8.290 nan 0.000 0.552 108 G N -0.365 108.431 108.800 -0.008 0.000 2.559 108 G HA2 0.091 4.051 3.960 -0.000 0.000 0.216 108 G HA3 0.091 4.051 3.960 -0.000 0.000 0.216 108 G C 1.426 176.319 174.900 -0.012 0.000 1.126 108 G CA 1.071 46.164 45.100 -0.011 0.000 0.778 108 G HN 0.362 nan 8.290 nan 0.000 0.543 109 V N 0.300 120.210 119.914 -0.005 0.000 2.484 109 V HA 0.122 4.242 4.120 -0.000 0.000 0.236 109 V C 2.601 178.687 176.094 -0.013 0.000 1.062 109 V CA 0.610 62.908 62.300 -0.003 0.000 1.081 109 V CB -0.434 31.396 31.823 0.012 0.000 0.751 109 V HN 0.251 nan 8.190 nan 0.000 0.484 110 L N 0.990 122.208 121.223 -0.008 0.000 2.376 110 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 110 L C 2.500 179.348 176.870 -0.037 0.000 1.133 110 L CA 1.230 56.061 54.840 -0.016 0.000 0.816 110 L CB -1.039 41.022 42.059 0.003 0.000 0.933 110 L HN 0.512 nan 8.230 nan 0.000 0.449 111 G N 0.246 109.024 108.800 -0.036 0.000 2.448 111 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 111 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 111 G C 1.383 176.235 174.900 -0.080 0.000 1.127 111 G CA 0.430 45.502 45.100 -0.048 0.000 0.766 111 G HN 0.367 nan 8.290 nan 0.000 0.552 112 N N 0.170 118.816 118.700 -0.090 0.000 2.309 112 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 112 N C 2.149 177.531 175.510 -0.213 0.000 1.018 112 N CA 1.180 54.149 53.050 -0.134 0.000 0.876 112 N CB -0.304 38.111 38.487 -0.119 0.000 0.972 112 N HN 0.318 nan 8.380 nan 0.000 0.434 113 C N 0.951 120.125 119.300 -0.210 0.000 2.429 113 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 113 C C 2.717 177.399 174.990 -0.513 0.000 1.262 113 C CA 0.398 59.188 59.018 -0.381 0.000 1.733 113 C CB -0.760 26.851 27.740 -0.214 0.000 2.010 113 C HN 0.368 nan 8.230 nan 0.000 0.483 114 K N 1.757 122.021 120.400 -0.227 0.000 2.057 114 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 114 K C 2.173 178.708 176.600 -0.108 0.000 1.050 114 K CA 1.592 57.810 56.287 -0.114 0.000 0.935 114 K CB -0.530 31.945 32.500 -0.043 0.000 0.715 114 K HN 0.359 nan 8.250 nan 0.000 0.439 115 S N -0.272 115.354 115.700 -0.122 0.000 2.370 115 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 115 S C 2.172 176.716 174.600 -0.093 0.000 1.033 115 S CA 1.344 59.485 58.200 -0.098 0.000 1.011 115 S CB -0.703 62.442 63.200 -0.092 0.000 0.852 115 S HN 0.578 nan 8.310 nan 0.000 0.457 116 C N 1.506 120.720 119.300 -0.144 0.000 2.476 116 C HA -0.020 4.440 4.460 -0.000 0.000 0.278 116 C C 2.352 177.404 174.990 0.103 0.000 1.274 116 C CA 0.668 59.668 59.018 -0.030 0.000 1.713 116 C CB -1.443 26.140 27.740 -0.263 0.000 2.039 116 C HN 0.679 nan 8.230 nan 0.000 0.484 117 H N 0.026 119.103 119.070 0.012 0.000 2.387 117 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 117 H C 1.831 177.148 175.328 -0.018 0.000 1.099 117 H CA 1.581 57.644 56.048 0.026 0.000 1.315 117 H CB -0.059 29.715 29.762 0.021 0.000 1.380 117 H HN 0.497 nan 8.280 nan 0.000 0.513 118 D N 0.498 120.932 120.400 0.058 0.000 2.106 118 D HA -0.142 4.498 4.640 -0.000 0.000 0.191 118 D C 1.615 177.837 176.300 -0.129 0.000 0.997 118 D CA 1.371 55.351 54.000 -0.034 0.000 0.834 118 D CB -0.243 40.519 40.800 -0.063 0.000 0.956 118 D HN 0.466 nan 8.370 nan 0.000 0.448 119 D N -1.234 118.998 120.400 -0.280 0.000 2.301 119 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 119 D C 1.272 177.181 176.300 -0.652 0.000 0.979 119 D CA 0.378 54.021 54.000 -0.594 0.000 0.874 119 D CB 0.001 40.155 40.800 -1.078 0.000 0.968 119 D HN 0.258 nan 8.370 nan 0.000 0.510 120 F N 0.189 120.145 119.950 0.011 0.000 2.682 120 F HA 0.291 4.818 4.527 0.000 0.000 0.308 120 F C 0.923 176.737 175.800 0.023 0.000 1.093 120 F CA -0.439 57.556 58.000 -0.007 0.000 1.244 120 F CB 0.642 39.676 39.000 0.056 0.000 1.052 120 F HN -0.329 nan 8.300 nan 0.000 0.573 121 R N 0.876 121.485 120.500 0.182 0.000 2.740 121 R HA 0.774 5.114 4.340 -0.000 0.000 0.282 121 R C -0.554 175.779 176.300 0.055 0.000 0.969 121 R CA -0.788 55.391 56.100 0.131 0.000 0.918 121 R CB 1.540 31.903 30.300 0.106 0.000 1.175 121 R HN 0.032 nan 8.270 nan 0.000 0.464 122 A N 3.298 126.144 122.820 0.043 0.000 2.425 122 A HA 0.245 4.565 4.320 -0.000 0.000 0.249 122 A C -0.382 177.202 177.584 0.001 0.000 1.084 122 A CA -0.148 51.902 52.037 0.021 0.000 0.781 122 A CB 0.380 19.397 19.000 0.028 0.000 1.019 122 A HN 0.733 nan 8.150 nan 0.000 0.490 123 K N 0.000 120.399 120.400 -0.001 0.000 2.780 123 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 123 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 123 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543