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 1a7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTDVIAQRKA ILKQMGEATK PIAAMLKGEA KFDQAVVQKS LAAIADDSKK DATA SEQUENCE LPALFPADSK TGGDTAALPK IWEDKAKFDD LFAKLAAAAT AAQGTIKDEA DATA SEQUENCE SLKANIGGVL GNCKSCHDDF RAKKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 2 T N -1.064 113.484 114.554 -0.010 0.000 2.711 2 T HA 0.252 4.600 4.350 -0.003 0.000 0.302 2 T C -1.575 173.116 174.700 -0.015 0.000 1.373 2 T CA -0.355 61.738 62.100 -0.011 0.000 1.000 2 T CB 1.307 70.169 68.868 -0.010 0.000 1.483 2 T HN 0.432 nan 8.240 nan 0.000 0.499 3 D N 2.328 122.718 120.400 -0.016 0.000 2.608 3 D HA 0.164 4.801 4.640 -0.003 0.000 0.224 3 D C 1.357 177.641 176.300 -0.027 0.000 1.123 3 D CA 0.147 54.136 54.000 -0.019 0.000 1.030 3 D CB 0.279 41.070 40.800 -0.015 0.000 1.093 3 D HN 0.325 nan 8.370 nan 0.000 0.497 4 V N 3.826 123.720 119.914 -0.033 0.000 2.490 4 V HA -0.206 3.912 4.120 -0.003 0.000 0.250 4 V C 2.211 178.256 176.094 -0.082 0.000 1.061 4 V CA 1.256 63.523 62.300 -0.055 0.000 1.064 4 V CB -0.155 31.638 31.823 -0.051 0.000 0.670 4 V HN 0.510 nan 8.190 nan 0.000 0.461 5 I N 0.260 120.796 120.570 -0.058 0.000 2.226 5 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 5 I C 2.648 178.743 176.117 -0.037 0.000 1.100 5 I CA 1.498 62.768 61.300 -0.050 0.000 1.374 5 I CB -0.662 37.333 38.000 -0.009 0.000 1.057 5 I HN 0.363 nan 8.210 nan 0.000 0.413 6 A N 0.009 122.813 122.820 -0.026 0.000 1.930 6 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 6 A C 2.257 179.826 177.584 -0.024 0.000 1.175 6 A CA 1.508 53.535 52.037 -0.017 0.000 0.627 6 A CB -0.560 18.432 19.000 -0.013 0.000 0.815 6 A HN 0.407 nan 8.150 nan 0.000 0.443 7 Q N -0.169 119.608 119.800 -0.038 0.000 2.002 7 Q HA -0.246 4.092 4.340 -0.003 0.000 0.204 7 Q C 2.387 178.356 176.000 -0.051 0.000 0.988 7 Q CA 2.441 58.218 55.803 -0.043 0.000 0.843 7 Q CB -0.217 28.490 28.738 -0.051 0.000 0.908 7 Q HN 0.810 nan 8.270 nan 0.000 0.420 8 R N 0.098 120.544 120.500 -0.091 0.000 2.081 8 R HA -0.127 4.210 4.340 -0.003 0.000 0.235 8 R C 1.965 178.259 176.300 -0.009 0.000 1.131 8 R CA 1.673 57.715 56.100 -0.095 0.000 0.960 8 R CB -0.402 29.725 30.300 -0.289 0.000 0.856 8 R HN 0.053 nan 8.270 nan 0.000 0.436 9 K N 0.753 121.153 120.400 0.001 0.000 2.152 9 K HA -0.067 4.251 4.320 -0.003 0.000 0.206 9 K C 2.297 178.914 176.600 0.028 0.000 1.048 9 K CA 1.471 57.780 56.287 0.036 0.000 0.933 9 K CB -0.179 32.340 32.500 0.031 0.000 0.721 9 K HN 0.348 nan 8.250 nan 0.000 0.447 10 A N 1.366 124.191 122.820 0.008 0.000 1.873 10 A HA -0.140 4.178 4.320 -0.003 0.000 0.215 10 A C 2.112 179.699 177.584 0.006 0.000 1.186 10 A CA 1.276 53.316 52.037 0.005 0.000 0.616 10 A CB -0.539 18.459 19.000 -0.005 0.000 0.823 10 A HN 0.164 nan 8.150 nan 0.000 0.442 11 I N -0.418 120.151 120.570 -0.002 0.000 2.226 11 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 11 I C 2.333 178.455 176.117 0.008 0.000 1.100 11 I CA 1.048 62.343 61.300 -0.009 0.000 1.374 11 I CB -0.316 37.666 38.000 -0.031 0.000 1.057 11 I HN 0.273 nan 8.210 nan 0.000 0.413 12 L N 0.644 121.891 121.223 0.041 0.000 2.131 12 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 12 L C 2.618 179.529 176.870 0.068 0.000 1.092 12 L CA 1.281 56.170 54.840 0.082 0.000 0.759 12 L CB -0.491 41.660 42.059 0.154 0.000 0.903 12 L HN 0.230 nan 8.230 nan 0.000 0.435 13 K N 0.079 120.508 120.400 0.048 0.000 2.097 13 K HA -0.202 4.115 4.320 -0.003 0.000 0.205 13 K C 2.042 178.658 176.600 0.028 0.000 1.050 13 K CA 1.266 57.576 56.287 0.038 0.000 0.938 13 K CB 0.048 32.565 32.500 0.027 0.000 0.718 13 K HN 0.380 nan 8.250 nan 0.000 0.442 14 Q N -0.090 119.721 119.800 0.018 0.000 2.170 14 Q HA -0.104 4.234 4.340 -0.003 0.000 0.203 14 Q C 2.137 178.143 176.000 0.009 0.000 0.976 14 Q CA 1.514 57.321 55.803 0.007 0.000 0.858 14 Q CB -0.012 28.724 28.738 -0.004 0.000 0.907 14 Q HN 0.398 nan 8.270 nan 0.000 0.433 15 M N -0.504 119.106 119.600 0.017 0.000 2.175 15 M HA -0.081 4.397 4.480 -0.003 0.000 0.264 15 M C 2.185 178.505 176.300 0.033 0.000 1.063 15 M CA 1.432 56.744 55.300 0.019 0.000 1.119 15 M CB -0.442 32.174 32.600 0.027 0.000 1.377 15 M HN 0.340 nan 8.290 nan 0.000 0.415 16 G N 0.265 109.093 108.800 0.047 0.000 2.402 16 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.216 16 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.216 16 G C 1.390 176.309 174.900 0.032 0.000 1.162 16 G CA 0.499 45.629 45.100 0.051 0.000 0.777 16 G HN 0.372 nan 8.290 nan 0.000 0.539 17 E N 1.019 121.232 120.200 0.023 0.000 2.110 17 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 17 E C 2.900 179.504 176.600 0.008 0.000 0.988 17 E CA 1.040 57.448 56.400 0.013 0.000 0.804 17 E CB -0.466 29.239 29.700 0.008 0.000 0.745 17 E HN 0.388 nan 8.360 nan 0.000 0.458 18 A N 1.387 124.211 122.820 0.007 0.000 1.972 18 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 18 A C 2.436 180.021 177.584 0.002 0.000 1.169 18 A CA 2.175 54.212 52.037 -0.000 0.000 0.635 18 A CB -0.826 18.172 19.000 -0.004 0.000 0.810 18 A HN 0.396 nan 8.150 nan 0.000 0.446 19 T N -2.629 111.932 114.554 0.012 0.000 3.023 19 T HA -0.003 4.345 4.350 -0.003 0.000 0.266 19 T C 1.708 176.417 174.700 0.015 0.000 1.093 19 T CA 1.155 63.264 62.100 0.016 0.000 1.129 19 T CB -0.209 68.675 68.868 0.026 0.000 0.899 19 T HN 0.488 nan 8.240 nan 0.000 0.491 20 K N 1.697 122.105 120.400 0.013 0.000 2.034 20 K HA -0.085 4.233 4.320 -0.003 0.000 0.214 20 K C -0.490 176.113 176.600 0.006 0.000 1.051 20 K CA 1.989 58.282 56.287 0.011 0.000 0.931 20 K CB -1.117 31.388 32.500 0.009 0.000 0.715 20 K HN 0.351 nan 8.250 nan 0.000 0.446 21 P HA -0.142 nan 4.420 nan 0.000 0.216 21 P C 1.229 178.525 177.300 -0.006 0.000 1.150 21 P CA 1.213 64.305 63.100 -0.013 0.000 0.837 21 P CB 0.026 31.708 31.700 -0.029 0.000 0.786 22 I N -0.748 119.823 120.570 0.001 0.000 2.252 22 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 22 I C 2.307 178.443 176.117 0.032 0.000 1.102 22 I CA 1.465 62.777 61.300 0.020 0.000 1.385 22 I CB -0.858 37.155 38.000 0.023 0.000 1.064 22 I HN -0.094 nan 8.210 nan 0.000 0.414 23 A N 0.790 123.625 122.820 0.026 0.000 1.969 23 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 23 A C 2.543 180.143 177.584 0.027 0.000 1.169 23 A CA 1.667 53.721 52.037 0.028 0.000 0.635 23 A CB -0.698 18.317 19.000 0.025 0.000 0.810 23 A HN 0.428 nan 8.150 nan 0.000 0.445 24 A N -0.400 122.434 122.820 0.023 0.000 1.902 24 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 24 A C 2.241 179.844 177.584 0.032 0.000 1.181 24 A CA 1.808 53.858 52.037 0.022 0.000 0.623 24 A CB -0.523 18.485 19.000 0.013 0.000 0.818 24 A HN 0.530 nan 8.150 nan 0.000 0.443 25 M N -1.049 118.576 119.600 0.043 0.000 2.132 25 M HA -0.108 4.370 4.480 -0.003 0.000 0.263 25 M C 1.903 178.248 176.300 0.076 0.000 1.065 25 M CA 1.035 56.380 55.300 0.075 0.000 1.122 25 M CB -0.370 32.297 32.600 0.112 0.000 1.365 25 M HN 0.293 nan 8.290 nan 0.000 0.411 26 L N 0.542 121.802 121.223 0.062 0.000 2.046 26 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 26 L C 1.939 178.831 176.870 0.036 0.000 1.077 26 L CA 1.882 56.751 54.840 0.048 0.000 0.747 26 L CB -0.962 41.121 42.059 0.040 0.000 0.896 26 L HN 0.238 nan 8.230 nan 0.000 0.432 27 K N -0.454 119.965 120.400 0.032 0.000 2.555 27 K HA 0.111 4.429 4.320 -0.003 0.000 0.193 27 K C 1.188 177.804 176.600 0.025 0.000 1.032 27 K CA 0.569 56.871 56.287 0.025 0.000 1.004 27 K CB -0.294 32.219 32.500 0.022 0.000 0.804 27 K HN 0.441 nan 8.250 nan 0.000 0.496 28 G N 1.730 110.549 108.800 0.032 0.000 2.166 28 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.260 28 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.260 28 G C 0.459 175.376 174.900 0.029 0.000 0.986 28 G CA 0.642 45.762 45.100 0.032 0.000 0.683 28 G HN 0.512 nan 8.290 nan 0.000 0.527 29 E N -0.230 119.986 120.200 0.027 0.000 2.489 29 E HA 0.450 4.798 4.350 -0.003 0.000 0.193 29 E C 1.081 177.693 176.600 0.021 0.000 1.057 29 E CA 0.616 57.028 56.400 0.021 0.000 0.866 29 E CB 0.340 30.051 29.700 0.017 0.000 0.916 29 E HN 0.818 nan 8.360 nan 0.000 0.500 30 A N 1.177 124.014 122.820 0.028 0.000 2.486 30 A HA 0.463 4.781 4.320 -0.003 0.000 0.300 30 A C -1.027 176.582 177.584 0.041 0.000 1.048 30 A CA -0.849 51.202 52.037 0.023 0.000 0.696 30 A CB 1.478 20.485 19.000 0.011 0.000 1.278 30 A HN -0.075 nan 8.150 nan 0.000 0.405 31 K N 0.877 121.300 120.400 0.037 0.000 2.350 31 K HA 0.364 4.682 4.320 -0.003 0.000 0.279 31 K C -0.480 176.169 176.600 0.082 0.000 1.027 31 K CA -0.337 55.989 56.287 0.066 0.000 0.969 31 K CB -0.006 32.523 32.500 0.048 0.000 0.954 31 K HN 0.548 nan 8.250 nan 0.000 0.474 32 F N 3.545 123.495 119.950 0.001 0.000 2.602 32 F HA 0.061 4.587 4.527 -0.001 0.000 0.385 32 F C 0.018 175.818 175.800 0.000 0.000 1.063 32 F CA 0.720 58.720 58.000 0.001 0.000 1.233 32 F CB 0.385 39.386 39.000 0.000 0.000 1.067 32 F HN 0.495 nan 8.300 nan 0.000 0.564 33 D N 6.018 125.959 120.400 -0.764 0.000 2.473 33 D HA 0.086 4.724 4.640 -0.003 0.000 0.253 33 D C 0.502 176.339 176.300 -0.771 0.000 1.233 33 D CA -0.288 53.385 54.000 -0.544 0.000 0.908 33 D CB 1.563 42.202 40.800 -0.267 0.000 1.170 33 D HN 0.830 nan 8.370 nan 0.000 0.558 34 Q N 2.794 122.214 119.800 -0.634 0.000 2.124 34 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 34 Q C 1.565 177.445 176.000 -0.200 0.000 0.977 34 Q CA 1.736 57.321 55.803 -0.364 0.000 0.850 34 Q CB 0.239 28.964 28.738 -0.023 0.000 0.901 34 Q HN 0.583 nan 8.270 nan 0.000 0.429 35 A N -0.228 122.500 122.820 -0.154 0.000 1.902 35 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 35 A C 2.169 179.690 177.584 -0.105 0.000 1.181 35 A CA 1.539 53.518 52.037 -0.097 0.000 0.623 35 A CB -0.653 18.303 19.000 -0.073 0.000 0.818 35 A HN 0.301 nan 8.150 nan 0.000 0.443 36 V N -0.474 119.353 119.914 -0.144 0.000 2.358 36 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 36 V C 2.562 178.587 176.094 -0.115 0.000 1.047 36 V CA 1.847 64.074 62.300 -0.121 0.000 1.035 36 V CB -0.747 30.997 31.823 -0.133 0.000 0.658 36 V HN 0.366 nan 8.190 nan 0.000 0.452 37 V N -0.607 119.208 119.914 -0.165 0.000 2.261 37 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 37 V C 2.537 178.598 176.094 -0.055 0.000 1.047 37 V CA 2.049 64.284 62.300 -0.107 0.000 1.015 37 V CB -0.700 31.049 31.823 -0.124 0.000 0.642 37 V HN 0.462 nan 8.190 nan 0.000 0.446 38 Q N -0.085 119.682 119.800 -0.054 0.000 2.135 38 Q HA -0.212 4.125 4.340 -0.003 0.000 0.204 38 Q C 2.228 178.211 176.000 -0.029 0.000 0.981 38 Q CA 1.900 57.687 55.803 -0.028 0.000 0.856 38 Q CB -0.462 28.263 28.738 -0.022 0.000 0.902 38 Q HN 0.649 nan 8.270 nan 0.000 0.425 39 K N -0.619 119.757 120.400 -0.040 0.000 2.057 39 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 39 K C 2.002 178.585 176.600 -0.028 0.000 1.049 39 K CA 1.543 57.810 56.287 -0.033 0.000 0.931 39 K CB -0.068 32.409 32.500 -0.038 0.000 0.714 39 K HN 0.079 nan 8.250 nan 0.000 0.440 40 S N 1.152 116.834 115.700 -0.031 0.000 2.383 40 S HA -0.037 4.431 4.470 -0.003 0.000 0.227 40 S C 1.821 176.411 174.600 -0.017 0.000 1.026 40 S CA 0.948 59.134 58.200 -0.023 0.000 0.981 40 S CB -0.146 63.041 63.200 -0.022 0.000 0.818 40 S HN 0.262 nan 8.310 nan 0.000 0.472 41 L N 0.976 122.190 121.223 -0.015 0.000 2.093 41 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 41 L C 2.778 179.639 176.870 -0.014 0.000 1.085 41 L CA 1.123 55.958 54.840 -0.010 0.000 0.755 41 L CB -0.684 41.374 42.059 -0.002 0.000 0.904 41 L HN 0.320 nan 8.230 nan 0.000 0.435 42 A N 0.123 122.934 122.820 -0.016 0.000 1.898 42 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 42 A C 2.542 180.112 177.584 -0.023 0.000 1.181 42 A CA 1.615 53.641 52.037 -0.018 0.000 0.620 42 A CB -0.621 18.369 19.000 -0.017 0.000 0.819 42 A HN 0.383 nan 8.150 nan 0.000 0.442 43 A N 0.070 122.876 122.820 -0.023 0.000 1.877 43 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 43 A C 2.122 179.687 177.584 -0.033 0.000 1.186 43 A CA 1.553 53.574 52.037 -0.026 0.000 0.620 43 A CB -0.636 18.350 19.000 -0.023 0.000 0.822 43 A HN 0.497 nan 8.150 nan 0.000 0.443 44 I N -0.256 120.297 120.570 -0.029 0.000 2.179 44 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 44 I C 2.976 179.063 176.117 -0.050 0.000 1.088 44 I CA 1.134 62.413 61.300 -0.036 0.000 1.357 44 I CB -0.372 37.614 38.000 -0.022 0.000 1.051 44 I HN 0.365 nan 8.210 nan 0.000 0.409 45 A N 0.459 123.256 122.820 -0.038 0.000 1.902 45 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 45 A C 1.941 179.494 177.584 -0.051 0.000 1.181 45 A CA 2.013 54.026 52.037 -0.040 0.000 0.623 45 A CB -0.535 18.450 19.000 -0.026 0.000 0.818 45 A HN 0.348 nan 8.150 nan 0.000 0.443 46 D N 0.235 120.606 120.400 -0.047 0.000 2.117 46 D HA -0.105 4.532 4.640 -0.003 0.000 0.198 46 D C 1.283 177.541 176.300 -0.071 0.000 0.982 46 D CA 1.356 55.327 54.000 -0.049 0.000 0.828 46 D CB -0.444 40.334 40.800 -0.037 0.000 0.967 46 D HN 0.354 nan 8.370 nan 0.000 0.464 47 D N 0.110 120.459 120.400 -0.085 0.000 2.144 47 D HA -0.058 4.580 4.640 -0.003 0.000 0.199 47 D C 1.996 178.169 176.300 -0.210 0.000 0.984 47 D CA 0.643 54.572 54.000 -0.119 0.000 0.834 47 D CB -0.271 40.467 40.800 -0.103 0.000 0.955 47 D HN -0.001 nan 8.370 nan 0.000 0.465 48 S N 0.254 115.823 115.700 -0.219 0.000 2.419 48 S HA -0.112 4.355 4.470 -0.003 0.000 0.233 48 S C 1.676 176.129 174.600 -0.246 0.000 1.016 48 S CA 0.917 58.921 58.200 -0.327 0.000 0.974 48 S CB 0.025 63.126 63.200 -0.166 0.000 0.786 48 S HN 0.316 nan 8.310 nan 0.000 0.492 49 K N 0.677 120.997 120.400 -0.133 0.000 2.361 49 K HA 0.131 4.449 4.320 -0.003 0.000 0.196 49 K C 1.873 178.439 176.600 -0.057 0.000 1.039 49 K CA 0.508 56.754 56.287 -0.068 0.000 1.001 49 K CB 0.126 32.602 32.500 -0.040 0.000 0.795 49 K HN 0.222 nan 8.250 nan 0.000 0.495 50 K N 0.616 120.963 120.400 -0.088 0.000 2.166 50 K HA 0.073 4.391 4.320 -0.003 0.000 0.201 50 K C 1.856 178.433 176.600 -0.039 0.000 1.052 50 K CA 0.505 56.760 56.287 -0.054 0.000 0.969 50 K CB 0.077 32.541 32.500 -0.059 0.000 0.761 50 K HN -0.018 nan 8.250 nan 0.000 0.459 51 L N 1.147 122.291 121.223 -0.131 0.000 2.127 51 L HA -0.136 4.202 4.340 -0.003 0.000 0.211 51 L C -0.932 176.133 176.870 0.326 0.000 1.089 51 L CA 1.248 56.065 54.840 -0.040 0.000 0.757 51 L CB -1.061 40.695 42.059 -0.506 0.000 0.899 51 L HN 0.059 nan 8.230 nan 0.000 0.434 52 P HA -0.175 nan 4.420 nan 0.000 0.221 52 P C 1.062 178.568 177.300 0.344 0.000 1.145 52 P CA 1.509 64.851 63.100 0.403 0.000 0.795 52 P CB 0.030 31.871 31.700 0.236 0.000 0.775 53 A N -1.377 121.581 122.820 0.230 0.000 2.218 53 A HA 0.086 4.404 4.320 -0.003 0.000 0.209 53 A C 1.527 179.206 177.584 0.158 0.000 1.168 53 A CA 0.460 52.598 52.037 0.169 0.000 0.804 53 A CB -0.912 18.144 19.000 0.094 0.000 0.834 53 A HN 0.153 nan 8.150 nan 0.000 0.482 54 L N -1.148 120.180 121.223 0.175 0.000 2.741 54 L HA 0.304 4.642 4.340 -0.003 0.000 0.237 54 L C -0.569 176.180 176.870 -0.202 0.000 1.178 54 L CA -0.004 54.815 54.840 -0.035 0.000 0.973 54 L CB -0.062 41.895 42.059 -0.171 0.000 1.255 54 L HN 0.299 nan 8.230 nan 0.000 0.498 55 F N 1.550 121.642 119.950 0.237 0.000 2.471 55 F HA 0.344 4.869 4.527 -0.003 0.000 0.318 55 F C -2.085 173.983 175.800 0.447 0.000 1.308 55 F CA -2.209 55.970 58.000 0.299 0.000 1.162 55 F CB 0.574 39.648 39.000 0.123 0.000 1.383 55 F HN -0.092 nan 8.300 nan 0.000 0.552 56 P HA 0.162 nan 4.420 nan 0.000 0.278 56 P C 0.505 177.877 177.300 0.120 0.000 1.238 56 P CA -0.016 63.251 63.100 0.279 0.000 0.794 56 P CB 1.826 33.592 31.700 0.110 0.000 0.955 57 A N 2.908 125.660 122.820 -0.113 0.000 2.084 57 A HA -0.210 4.108 4.320 -0.003 0.000 0.221 57 A C 1.303 178.532 177.584 -0.592 0.000 1.161 57 A CA 2.089 53.712 52.037 -0.690 0.000 0.653 57 A CB -1.367 17.414 19.000 -0.365 0.000 0.802 57 A HN 0.673 nan 8.150 nan 0.000 0.457 58 D N -0.855 119.367 120.400 -0.296 0.000 2.328 58 D HA 0.020 4.658 4.640 -0.003 0.000 0.226 58 D C 0.933 177.116 176.300 -0.195 0.000 1.066 58 D CA 0.750 54.617 54.000 -0.222 0.000 0.861 58 D CB -0.308 40.420 40.800 -0.120 0.000 0.912 58 D HN 0.357 nan 8.370 nan 0.000 0.521 59 S N -0.329 115.238 115.700 -0.222 0.000 2.537 59 S HA 0.133 4.601 4.470 -0.003 0.000 0.246 59 S C 1.083 175.628 174.600 -0.092 0.000 1.036 59 S CA -0.781 57.363 58.200 -0.093 0.000 1.041 59 S CB -0.204 63.014 63.200 0.030 0.000 0.799 59 S HN 0.419 nan 8.310 nan 0.000 0.456 60 K N 0.512 120.747 120.400 -0.276 0.000 2.354 60 K HA 0.090 4.407 4.320 -0.003 0.000 0.194 60 K C 0.653 177.224 176.600 -0.049 0.000 1.038 60 K CA 0.512 56.696 56.287 -0.173 0.000 1.052 60 K CB -0.112 32.120 32.500 -0.446 0.000 0.861 60 K HN 0.334 nan 8.250 nan 0.000 0.535 61 T N -2.328 112.184 114.554 -0.070 0.000 3.316 61 T HA 0.349 4.696 4.350 -0.003 0.000 0.253 61 T C 1.122 175.811 174.700 -0.019 0.000 0.995 61 T CA -0.455 61.624 62.100 -0.035 0.000 1.031 61 T CB 1.011 69.848 68.868 -0.051 0.000 1.125 61 T HN 0.203 nan 8.240 nan 0.000 0.539 62 G N 1.372 110.171 108.800 -0.001 0.000 2.395 62 G HA2 0.396 4.354 3.960 -0.003 0.000 0.214 62 G HA3 0.396 4.354 3.960 -0.003 0.000 0.214 62 G C 1.311 176.215 174.900 0.007 0.000 1.177 62 G CA 0.364 45.465 45.100 0.002 0.000 0.794 62 G HN 1.366 nan 8.290 nan 0.000 0.532 63 G N 0.311 109.121 108.800 0.017 0.000 2.253 63 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.209 63 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.209 63 G C 0.483 175.396 174.900 0.021 0.000 0.997 63 G CA 0.808 45.918 45.100 0.016 0.000 0.640 63 G HN 0.850 nan 8.290 nan 0.000 0.496 64 D N 0.364 120.780 120.400 0.026 0.000 2.740 64 D HA 0.417 5.055 4.640 -0.003 0.000 0.301 64 D C 0.160 176.485 176.300 0.042 0.000 1.408 64 D CA 0.477 54.494 54.000 0.029 0.000 0.808 64 D CB 0.185 40.997 40.800 0.020 0.000 1.128 64 D HN 0.293 nan 8.370 nan 0.000 0.465 65 T N -1.025 113.564 114.554 0.058 0.000 2.863 65 T HA 0.625 4.973 4.350 -0.003 0.000 0.285 65 T C 0.154 174.915 174.700 0.101 0.000 1.009 65 T CA -0.217 61.937 62.100 0.089 0.000 0.989 65 T CB 1.630 70.568 68.868 0.117 0.000 1.004 65 T HN 0.052 nan 8.240 nan 0.000 0.455 66 A N 2.905 125.794 122.820 0.115 0.000 2.348 66 A HA 0.704 5.022 4.320 -0.003 0.000 0.224 66 A C 1.171 178.842 177.584 0.145 0.000 1.227 66 A CA 0.183 52.283 52.037 0.105 0.000 0.885 66 A CB -0.308 18.734 19.000 0.071 0.000 0.933 66 A HN 1.089 nan 8.150 nan 0.000 0.506 67 A N 0.545 123.489 122.820 0.207 0.000 2.492 67 A HA 0.518 4.836 4.320 -0.003 0.000 0.254 67 A C 0.112 177.823 177.584 0.212 0.000 1.091 67 A CA 0.021 52.197 52.037 0.230 0.000 0.768 67 A CB -0.189 19.028 19.000 0.361 0.000 1.028 67 A HN 0.460 nan 8.150 nan 0.000 0.498 68 L N 4.047 125.353 121.223 0.139 0.000 2.375 68 L HA 0.242 4.580 4.340 -0.003 0.000 0.271 68 L C -1.387 175.610 176.870 0.213 0.000 1.107 68 L CA -1.853 53.078 54.840 0.153 0.000 0.806 68 L CB 1.431 43.550 42.059 0.100 0.000 1.146 68 L HN 0.503 nan 8.230 nan 0.000 0.447 69 P HA -0.200 nan 4.420 nan 0.000 0.217 69 P C 1.284 178.761 177.300 0.294 0.000 1.148 69 P CA 1.126 64.457 63.100 0.385 0.000 0.828 69 P CB 0.123 31.949 31.700 0.209 0.000 0.783 70 K N -0.016 120.479 120.400 0.158 0.000 2.281 70 K HA -0.153 4.165 4.320 -0.003 0.000 0.203 70 K C 1.850 178.523 176.600 0.120 0.000 1.046 70 K CA 0.971 57.340 56.287 0.136 0.000 0.938 70 K CB -0.538 32.006 32.500 0.074 0.000 0.737 70 K HN 0.120 nan 8.250 nan 0.000 0.458 71 I N -0.056 120.423 120.570 -0.152 0.000 2.194 71 I HA -0.300 3.868 4.170 -0.003 0.000 0.246 71 I C 1.822 177.431 176.117 -0.847 0.000 1.093 71 I CA 1.255 61.984 61.300 -0.950 0.000 1.355 71 I CB -0.283 36.541 38.000 -1.960 0.000 1.046 71 I HN 0.372 nan 8.210 nan 0.000 0.413 72 W N 0.862 122.060 121.300 -0.169 0.000 2.905 72 W HA 0.018 4.676 4.660 -0.003 0.000 0.251 72 W C 2.099 178.595 176.519 -0.039 0.000 1.305 72 W CA 0.436 57.721 57.345 -0.100 0.000 1.465 72 W CB -0.432 28.990 29.460 -0.064 0.000 1.122 72 W HN 0.298 nan 8.180 nan 0.000 0.659 73 E N -0.427 119.851 120.200 0.131 0.000 2.318 73 E HA -0.079 4.269 4.350 -0.003 0.000 0.193 73 E C 0.323 176.967 176.600 0.073 0.000 0.998 73 E CA 0.616 57.080 56.400 0.106 0.000 0.859 73 E CB 0.167 29.928 29.700 0.102 0.000 0.812 73 E HN -0.113 nan 8.360 nan 0.000 0.492 74 D N -0.009 120.426 120.400 0.059 0.000 2.938 74 D HA 0.072 4.710 4.640 -0.003 0.000 0.369 74 D C 0.658 176.931 176.300 -0.045 0.000 1.301 74 D CA -0.032 54.011 54.000 0.072 0.000 0.805 74 D CB 0.496 41.432 40.800 0.226 0.000 1.161 74 D HN -0.180 nan 8.370 nan 0.000 0.474 75 K N 0.503 120.847 120.400 -0.093 0.000 2.147 75 K HA 0.009 4.327 4.320 -0.003 0.000 0.205 75 K C 1.682 178.237 176.600 -0.074 0.000 1.049 75 K CA 1.348 57.544 56.287 -0.151 0.000 0.936 75 K CB -0.102 32.348 32.500 -0.083 0.000 0.722 75 K HN 0.183 nan 8.250 nan 0.000 0.446 76 A N 0.613 123.415 122.820 -0.031 0.000 1.898 76 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 76 A C 2.125 179.683 177.584 -0.043 0.000 1.181 76 A CA 1.867 53.891 52.037 -0.022 0.000 0.620 76 A CB -0.487 18.512 19.000 -0.001 0.000 0.819 76 A HN 0.373 nan 8.150 nan 0.000 0.442 77 K N -1.539 118.845 120.400 -0.026 0.000 2.025 77 K HA -0.140 4.178 4.320 -0.003 0.000 0.207 77 K C 1.825 178.347 176.600 -0.131 0.000 1.049 77 K CA 1.546 57.825 56.287 -0.013 0.000 0.933 77 K CB -0.359 32.205 32.500 0.108 0.000 0.714 77 K HN 0.352 nan 8.250 nan 0.000 0.438 78 F N 2.518 122.169 119.950 -0.498 0.000 2.069 78 F HA -0.268 4.257 4.527 -0.003 0.000 0.298 78 F C 1.666 177.034 175.800 -0.721 0.000 1.113 78 F CA 2.075 59.512 58.000 -0.939 0.000 1.214 78 F CB -0.312 37.896 39.000 -1.320 0.000 0.978 78 F HN 0.157 nan 8.300 nan 0.000 0.474 79 D N 0.333 120.514 120.400 -0.365 0.000 2.104 79 D HA -0.181 4.457 4.640 -0.003 0.000 0.194 79 D C 1.883 178.043 176.300 -0.233 0.000 0.994 79 D CA 1.681 55.519 54.000 -0.270 0.000 0.830 79 D CB -0.650 40.116 40.800 -0.056 0.000 0.959 79 D HN 0.327 nan 8.370 nan 0.000 0.452 80 D N 0.097 120.389 120.400 -0.180 0.000 2.178 80 D HA -0.092 4.546 4.640 -0.003 0.000 0.201 80 D C 2.203 178.416 176.300 -0.145 0.000 0.980 80 D CA 0.147 54.077 54.000 -0.116 0.000 0.842 80 D CB -0.188 40.567 40.800 -0.074 0.000 0.948 80 D HN 0.179 nan 8.370 nan 0.000 0.472 81 L N -0.207 120.854 121.223 -0.270 0.000 2.046 81 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 81 L C 2.160 178.926 176.870 -0.173 0.000 1.077 81 L CA 1.095 55.779 54.840 -0.261 0.000 0.747 81 L CB -0.466 41.358 42.059 -0.392 0.000 0.896 81 L HN 0.042 nan 8.230 nan 0.000 0.432 82 F N 0.255 120.009 119.950 -0.326 0.000 2.186 82 F HA -0.115 4.409 4.527 -0.004 0.000 0.299 82 F C 2.613 178.322 175.800 -0.152 0.000 1.090 82 F CA 0.778 58.624 58.000 -0.256 0.000 1.307 82 F CB -1.143 37.685 39.000 -0.287 0.000 1.019 82 F HN 0.038 nan 8.300 nan 0.000 0.489 83 A N -0.371 122.481 122.820 0.054 0.000 1.930 83 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 83 A C 2.329 179.913 177.584 0.000 0.000 1.175 83 A CA 1.665 53.712 52.037 0.016 0.000 0.627 83 A CB -0.672 18.327 19.000 -0.002 0.000 0.815 83 A HN 0.325 nan 8.150 nan 0.000 0.443 84 K N -0.404 119.987 120.400 -0.014 0.000 2.097 84 K HA -0.022 4.296 4.320 -0.003 0.000 0.205 84 K C 1.934 178.528 176.600 -0.010 0.000 1.050 84 K CA 1.115 57.391 56.287 -0.018 0.000 0.938 84 K CB -0.244 32.237 32.500 -0.032 0.000 0.718 84 K HN 0.467 nan 8.250 nan 0.000 0.442 85 L N 0.474 121.697 121.223 0.001 0.000 1.994 85 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 85 L C 2.446 179.313 176.870 -0.006 0.000 1.071 85 L CA 1.546 56.387 54.840 0.002 0.000 0.745 85 L CB -0.533 41.542 42.059 0.027 0.000 0.892 85 L HN 0.328 nan 8.230 nan 0.000 0.431 86 A N -0.220 122.596 122.820 -0.007 0.000 1.883 86 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 86 A C 2.405 179.982 177.584 -0.012 0.000 1.186 86 A CA 1.939 53.965 52.037 -0.017 0.000 0.624 86 A CB -0.844 18.143 19.000 -0.021 0.000 0.822 86 A HN 0.559 nan 8.150 nan 0.000 0.444 87 A N -0.395 122.420 122.820 -0.008 0.000 1.930 87 A HA 0.195 4.513 4.320 -0.003 0.000 0.217 87 A C 2.491 180.071 177.584 -0.006 0.000 1.175 87 A CA 2.037 54.070 52.037 -0.007 0.000 0.627 87 A CB -0.937 18.059 19.000 -0.006 0.000 0.815 87 A HN 1.049 nan 8.150 nan 0.000 0.443 88 A N -0.144 122.672 122.820 -0.007 0.000 1.898 88 A HA 0.212 4.530 4.320 -0.003 0.000 0.216 88 A C 2.504 180.087 177.584 -0.003 0.000 1.181 88 A CA 1.946 53.980 52.037 -0.005 0.000 0.620 88 A CB -0.995 18.001 19.000 -0.007 0.000 0.819 88 A HN 1.001 nan 8.150 nan 0.000 0.442 89 A N -1.002 121.815 122.820 -0.005 0.000 1.902 89 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 89 A C 2.296 179.878 177.584 -0.002 0.000 1.181 89 A CA 2.291 54.326 52.037 -0.004 0.000 0.623 89 A CB -1.287 17.707 19.000 -0.010 0.000 0.818 89 A HN 0.411 nan 8.150 nan 0.000 0.443 90 T N 0.130 114.681 114.554 -0.005 0.000 2.833 90 T HA 0.025 4.373 4.350 -0.003 0.000 0.269 90 T C 2.153 176.853 174.700 0.001 0.000 1.054 90 T CA 1.421 63.519 62.100 -0.003 0.000 1.135 90 T CB -0.338 68.526 68.868 -0.005 0.000 0.869 90 T HN 0.584 nan 8.240 nan 0.000 0.466 91 A N 1.389 124.210 122.820 0.001 0.000 1.897 91 A HA 0.267 4.585 4.320 -0.003 0.000 0.215 91 A C 2.658 180.246 177.584 0.008 0.000 1.181 91 A CA 1.591 53.630 52.037 0.003 0.000 0.620 91 A CB -1.090 17.911 19.000 0.001 0.000 0.821 91 A HN 0.479 nan 8.150 nan 0.000 0.443 92 A N -0.354 122.472 122.820 0.009 0.000 1.940 92 A HA -0.263 4.055 4.320 -0.003 0.000 0.219 92 A C 2.077 179.675 177.584 0.024 0.000 1.176 92 A CA 1.757 53.804 52.037 0.017 0.000 0.631 92 A CB -0.684 18.326 19.000 0.018 0.000 0.814 92 A HN 0.671 nan 8.150 nan 0.000 0.446 93 Q N -1.081 118.729 119.800 0.017 0.000 2.197 93 Q HA -0.161 4.177 4.340 -0.003 0.000 0.207 93 Q C 2.011 178.025 176.000 0.022 0.000 0.984 93 Q CA 1.329 57.143 55.803 0.018 0.000 0.869 93 Q CB -0.381 28.361 28.738 0.008 0.000 0.906 93 Q HN 0.700 nan 8.270 nan 0.000 0.426 94 G N 0.043 108.853 108.800 0.018 0.000 2.683 94 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.213 94 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.213 94 G C 1.374 176.286 174.900 0.020 0.000 1.142 94 G CA 0.965 46.075 45.100 0.017 0.000 0.793 94 G HN 0.440 nan 8.290 nan 0.000 0.534 95 T N -1.736 112.831 114.554 0.022 0.000 3.014 95 T HA 0.346 4.693 4.350 -0.003 0.000 0.250 95 T C 0.975 175.692 174.700 0.028 0.000 1.060 95 T CA -0.282 61.829 62.100 0.019 0.000 1.040 95 T CB 0.080 68.955 68.868 0.012 0.000 0.971 95 T HN 0.066 nan 8.240 nan 0.000 0.497 96 I N 3.456 124.056 120.570 0.050 0.000 2.278 96 I HA 0.271 4.439 4.170 -0.003 0.000 0.296 96 I C 1.430 177.622 176.117 0.126 0.000 1.121 96 I CA -0.459 60.892 61.300 0.086 0.000 1.267 96 I CB 0.843 38.915 38.000 0.121 0.000 1.447 96 I HN 0.317 nan 8.210 nan 0.000 0.509 97 K N 3.586 124.035 120.400 0.080 0.000 2.370 97 K HA 0.198 4.516 4.320 -0.003 0.000 0.194 97 K C -0.328 176.318 176.600 0.077 0.000 1.070 97 K CA 0.070 56.413 56.287 0.093 0.000 0.998 97 K CB 0.484 33.006 32.500 0.036 0.000 0.911 97 K HN 0.572 nan 8.250 nan 0.000 0.533 98 D N -0.421 119.876 120.400 -0.170 0.000 2.677 98 D HA 0.024 4.662 4.640 -0.003 0.000 0.298 98 D C 0.336 175.886 176.300 -1.251 0.000 1.250 98 D CA -0.787 52.792 54.000 -0.702 0.000 0.888 98 D CB 0.911 41.499 40.800 -0.353 0.000 1.397 98 D HN -0.055 nan 8.370 nan 0.000 0.461 99 E N -0.406 118.925 120.200 -1.449 0.000 2.085 99 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 99 E C 1.919 178.294 176.600 -0.375 0.000 0.994 99 E CA 1.744 57.627 56.400 -0.862 0.000 0.801 99 E CB -0.262 29.176 29.700 -0.438 0.000 0.743 99 E HN 0.485 nan 8.360 nan 0.000 0.453 100 A N 0.577 123.222 122.820 -0.292 0.000 1.902 100 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 100 A C 2.297 179.807 177.584 -0.123 0.000 1.181 100 A CA 2.135 54.077 52.037 -0.158 0.000 0.623 100 A CB -0.658 18.267 19.000 -0.124 0.000 0.818 100 A HN 0.426 nan 8.150 nan 0.000 0.443 101 S N -0.571 115.043 115.700 -0.142 0.000 2.461 101 S HA -0.024 4.444 4.470 -0.003 0.000 0.228 101 S C 1.737 176.315 174.600 -0.035 0.000 1.005 101 S CA 1.048 59.204 58.200 -0.073 0.000 0.942 101 S CB -0.443 62.724 63.200 -0.054 0.000 0.776 101 S HN 0.449 nan 8.310 nan 0.000 0.514 102 L N 1.909 123.104 121.223 -0.047 0.000 1.988 102 L HA 0.090 4.428 4.340 -0.003 0.000 0.207 102 L C 2.211 179.097 176.870 0.027 0.000 1.071 102 L CA 1.777 56.650 54.840 0.056 0.000 0.744 102 L CB -0.672 41.492 42.059 0.174 0.000 0.893 102 L HN 0.079 nan 8.230 nan 0.000 0.433 103 K N -0.169 120.228 120.400 -0.005 0.000 2.113 103 K HA -0.154 4.164 4.320 -0.003 0.000 0.208 103 K C 1.997 178.594 176.600 -0.005 0.000 1.047 103 K CA 1.446 57.732 56.287 -0.003 0.000 0.928 103 K CB -0.436 32.052 32.500 -0.020 0.000 0.716 103 K HN 0.537 nan 8.250 nan 0.000 0.446 104 A N 1.373 124.184 122.820 -0.015 0.000 1.970 104 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 104 A C 1.652 179.234 177.584 -0.003 0.000 1.170 104 A CA 1.032 53.062 52.037 -0.012 0.000 0.645 104 A CB -0.042 18.945 19.000 -0.021 0.000 0.816 104 A HN 0.220 nan 8.150 nan 0.000 0.447 105 N N -0.971 117.732 118.700 0.004 0.000 2.348 105 N HA 0.037 4.774 4.740 -0.003 0.000 0.183 105 N C 1.287 176.806 175.510 0.016 0.000 1.094 105 N CA 0.324 53.380 53.050 0.010 0.000 0.885 105 N CB 0.108 38.603 38.487 0.013 0.000 1.065 105 N HN 0.345 nan 8.380 nan 0.000 0.472 106 I N 2.088 122.673 120.570 0.024 0.000 2.454 106 I HA -0.086 4.082 4.170 -0.003 0.000 0.254 106 I C 2.104 178.230 176.117 0.015 0.000 1.156 106 I CA 0.775 62.090 61.300 0.026 0.000 1.433 106 I CB -0.621 37.402 38.000 0.039 0.000 1.082 106 I HN 0.058 nan 8.210 nan 0.000 0.432 107 G N -0.286 108.520 108.800 0.011 0.000 2.418 107 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 107 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 107 G C 1.749 176.650 174.900 0.001 0.000 1.158 107 G CA 0.598 45.701 45.100 0.006 0.000 0.771 107 G HN 0.522 nan 8.290 nan 0.000 0.545 108 G N 0.262 109.063 108.800 0.000 0.000 2.432 108 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.219 108 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.219 108 G C 1.716 176.613 174.900 -0.006 0.000 1.135 108 G CA 1.263 46.361 45.100 -0.004 0.000 0.767 108 G HN 0.346 nan 8.290 nan 0.000 0.550 109 V N 1.009 120.922 119.914 -0.002 0.000 2.239 109 V HA -0.047 4.071 4.120 -0.003 0.000 0.242 109 V C 2.816 178.905 176.094 -0.009 0.000 1.038 109 V CA 1.314 63.611 62.300 -0.004 0.000 1.002 109 V CB -0.611 31.213 31.823 0.003 0.000 0.641 109 V HN 0.312 nan 8.190 nan 0.000 0.449 110 L N 0.811 122.032 121.223 -0.004 0.000 2.265 110 L HA -0.077 4.261 4.340 -0.003 0.000 0.215 110 L C 2.526 179.385 176.870 -0.018 0.000 1.117 110 L CA 1.364 56.200 54.840 -0.006 0.000 0.782 110 L CB -1.162 40.901 42.059 0.007 0.000 0.914 110 L HN 0.523 nan 8.230 nan 0.000 0.441 111 G N -0.030 108.759 108.800 -0.018 0.000 2.448 111 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 111 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 111 G C 1.409 176.283 174.900 -0.043 0.000 1.127 111 G CA 0.351 45.437 45.100 -0.024 0.000 0.766 111 G HN 0.361 nan 8.290 nan 0.000 0.552 112 N N 0.315 118.986 118.700 -0.048 0.000 2.188 112 N HA -0.115 4.623 4.740 -0.003 0.000 0.184 112 N C 2.229 177.665 175.510 -0.123 0.000 1.018 112 N CA 1.261 54.272 53.050 -0.066 0.000 0.858 112 N CB -0.417 38.043 38.487 -0.046 0.000 0.989 112 N HN 0.292 nan 8.380 nan 0.000 0.426 113 C N 1.440 120.653 119.300 -0.145 0.000 2.413 113 C HA -0.071 4.387 4.460 -0.003 0.000 0.276 113 C C 2.682 177.396 174.990 -0.460 0.000 1.236 113 C CA 0.372 59.200 59.018 -0.317 0.000 1.735 113 C CB -0.822 26.819 27.740 -0.166 0.000 2.031 113 C HN 0.455 nan 8.230 nan 0.000 0.474 114 K N 1.114 121.407 120.400 -0.178 0.000 2.057 114 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 114 K C 2.205 178.771 176.600 -0.057 0.000 1.050 114 K CA 1.587 57.834 56.287 -0.067 0.000 0.935 114 K CB -0.292 32.201 32.500 -0.011 0.000 0.715 114 K HN 0.443 nan 8.250 nan 0.000 0.439 115 S N 0.690 116.348 115.700 -0.069 0.000 2.365 115 S HA -0.214 4.254 4.470 -0.003 0.000 0.225 115 S C 2.188 176.773 174.600 -0.025 0.000 1.039 115 S CA 1.481 59.654 58.200 -0.046 0.000 1.033 115 S CB -0.625 62.548 63.200 -0.045 0.000 0.887 115 S HN 0.503 nan 8.310 nan 0.000 0.447 116 C N 1.745 121.023 119.300 -0.037 0.000 2.489 116 C HA -0.039 4.419 4.460 -0.003 0.000 0.279 116 C C 2.381 177.497 174.990 0.210 0.000 1.266 116 C CA 0.750 59.833 59.018 0.108 0.000 1.707 116 C CB -1.510 26.204 27.740 -0.044 0.000 2.059 116 C HN 0.682 nan 8.230 nan 0.000 0.481 117 H N -0.054 119.071 119.070 0.092 0.000 2.390 117 H HA -0.157 4.397 4.556 -0.003 0.000 0.298 117 H C 1.800 177.139 175.328 0.018 0.000 1.106 117 H CA 1.569 57.664 56.048 0.078 0.000 1.297 117 H CB -0.070 29.731 29.762 0.065 0.000 1.375 117 H HN 0.532 nan 8.280 nan 0.000 0.509 118 D N 0.410 120.867 120.400 0.095 0.000 2.104 118 D HA -0.125 4.513 4.640 -0.003 0.000 0.194 118 D C 1.550 177.789 176.300 -0.101 0.000 0.994 118 D CA 1.293 55.291 54.000 -0.004 0.000 0.830 118 D CB -0.176 40.603 40.800 -0.035 0.000 0.959 118 D HN 0.463 nan 8.370 nan 0.000 0.452 119 D N -1.210 119.047 120.400 -0.239 0.000 2.301 119 D HA 0.012 4.650 4.640 -0.003 0.000 0.206 119 D C 1.194 177.101 176.300 -0.655 0.000 0.979 119 D CA 0.337 54.005 54.000 -0.555 0.000 0.874 119 D CB -0.063 40.154 40.800 -0.972 0.000 0.968 119 D HN 0.251 nan 8.370 nan 0.000 0.510 120 F N 0.060 120.023 119.950 0.021 0.000 2.682 120 F HA 0.297 4.822 4.527 -0.004 0.000 0.308 120 F C 0.870 176.684 175.800 0.024 0.000 1.093 120 F CA -0.441 57.553 58.000 -0.011 0.000 1.244 120 F CB 0.660 39.663 39.000 0.005 0.000 1.052 120 F HN -0.324 nan 8.300 nan 0.000 0.573 121 R N 1.241 121.846 120.500 0.176 0.000 2.621 121 R HA 0.742 5.080 4.340 -0.003 0.000 0.292 121 R C -0.786 175.549 176.300 0.060 0.000 0.969 121 R CA -0.706 55.469 56.100 0.125 0.000 0.887 121 R CB 1.607 31.964 30.300 0.096 0.000 1.180 121 R HN 0.034 nan 8.270 nan 0.000 0.450 122 A N 4.117 126.969 122.820 0.053 0.000 2.454 122 A HA 0.181 4.498 4.320 -0.003 0.000 0.260 122 A C -0.348 177.246 177.584 0.016 0.000 1.106 122 A CA -0.065 51.993 52.037 0.035 0.000 0.780 122 A CB 0.169 19.195 19.000 0.044 0.000 1.044 122 A HN 0.707 nan 8.150 nan 0.000 0.498 123 K N 2.245 122.652 120.400 0.012 0.000 2.379 123 K HA 0.346 4.664 4.320 -0.003 0.000 0.284 123 K C 0.290 176.894 176.600 0.008 0.000 1.044 123 K CA 0.377 56.667 56.287 0.006 0.000 0.974 123 K CB 0.430 32.934 32.500 0.007 0.000 0.962 123 K HN 0.898 nan 8.250 nan 0.000 0.474 124 K N 0.239 120.642 120.400 0.005 0.000 3.417 124 K HA 0.313 4.630 4.320 -0.003 0.000 0.375 124 K C -1.112 175.492 176.600 0.006 0.000 1.013 124 K CA -1.007 55.284 56.287 0.008 0.000 0.769 124 K CB 0.135 32.642 32.500 0.012 0.000 1.443 124 K HN 0.485 nan 8.250 nan 0.000 0.474 125 S N 0.000 115.705 115.700 0.008 0.000 2.498 125 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 125 S CA 0.000 58.205 58.200 0.008 0.000 1.107 125 S CB 0.000 63.205 63.200 0.009 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517