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 1q0k_1_E DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.305 175.328 -0.039 0.000 0.993 1 H CA 0.000 55.896 56.048 -0.253 0.000 1.023 1 H CB 0.000 29.677 29.762 -0.142 0.000 1.292 2 C N -0.158 118.909 119.300 -0.388 0.000 2.791 2 C HA 0.306 4.766 4.460 0.000 0.000 0.270 2 C C 0.983 175.937 174.990 -0.060 0.000 1.257 2 C CA 0.488 59.388 59.018 -0.195 0.000 1.699 2 C CB -0.222 27.346 27.740 -0.287 0.000 1.904 2 C HN 0.553 nan 8.230 nan 0.000 0.603 3 D N -0.732 119.654 120.400 -0.023 0.000 3.076 3 D HA -0.174 4.466 4.640 0.000 0.000 0.218 3 D C 0.634 176.940 176.300 0.009 0.000 1.156 3 D CA 0.946 54.967 54.000 0.036 0.000 0.921 3 D CB -1.381 39.456 40.800 0.061 0.000 1.113 3 D HN 0.528 nan 8.370 nan 0.000 0.418 4 L N 0.570 121.775 121.223 -0.030 0.000 2.017 4 L HA 0.162 4.503 4.340 0.000 0.000 0.208 4 L C -1.028 175.840 176.870 -0.003 0.000 1.073 4 L CA 1.552 56.377 54.840 -0.024 0.000 0.745 4 L CB -1.262 40.767 42.059 -0.049 0.000 0.894 4 L HN 0.182 nan 8.230 nan 0.000 0.432 5 P HA 0.162 nan 4.420 nan 0.000 0.281 5 P C 0.334 177.605 177.300 -0.048 0.000 1.264 5 P CA -0.034 63.065 63.100 -0.002 0.000 0.824 5 P CB 1.355 33.104 31.700 0.080 0.000 1.092 6 C N -2.934 116.288 119.300 -0.130 0.000 2.865 6 C HA 0.550 5.011 4.460 0.000 0.000 0.280 6 C C 1.606 176.535 174.990 -0.102 0.000 1.255 6 C CA 0.466 59.401 59.018 -0.139 0.000 1.705 6 C CB -1.039 26.563 27.740 -0.229 0.000 2.080 6 C HN 0.806 nan 8.230 nan 0.000 0.591 7 G N 0.903 109.647 108.800 -0.092 0.000 2.162 7 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 7 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 7 G C -0.108 174.793 174.900 0.003 0.000 0.976 7 G CA 0.371 45.501 45.100 0.050 0.000 0.655 7 G HN 0.955 nan 8.290 nan 0.000 0.533 8 V N 0.998 120.777 119.914 -0.225 0.000 2.328 8 V HA 0.703 4.823 4.120 0.000 0.000 0.278 8 V C -0.323 175.635 176.094 -0.227 0.000 1.021 8 V CA -0.702 61.533 62.300 -0.107 0.000 0.838 8 V CB 0.591 32.401 31.823 -0.023 0.000 0.999 8 V HN 0.268 nan 8.190 nan 0.000 0.447 9 Y N 2.024 122.365 120.300 0.068 0.000 2.576 9 Y HA 0.757 5.307 4.550 0.000 0.000 0.346 9 Y C -0.192 175.496 175.900 -0.353 0.000 1.018 9 Y CA -1.097 56.929 58.100 -0.123 0.000 1.050 9 Y CB 2.338 40.675 38.460 -0.206 0.000 1.280 9 Y HN 0.523 nan 8.280 nan 0.000 0.474 10 D N 1.319 121.444 120.400 -0.457 0.000 2.521 10 D HA 0.201 4.841 4.640 0.000 0.000 0.195 10 D C -2.591 173.330 176.300 -0.631 0.000 1.286 10 D CA -1.409 52.219 54.000 -0.620 0.000 0.854 10 D CB 2.501 43.166 40.800 -0.224 0.000 1.723 10 D HN 0.133 nan 8.370 nan 0.000 0.550 11 P HA -0.012 nan 4.420 nan 0.000 0.226 11 P C 1.064 178.217 177.300 -0.246 0.000 1.146 11 P CA 0.820 63.636 63.100 -0.473 0.000 0.773 11 P CB 0.310 31.747 31.700 -0.439 0.000 0.772 12 A N -0.260 122.443 122.820 -0.195 0.000 2.019 12 A HA -0.265 4.056 4.320 0.000 0.000 0.219 12 A C 2.193 179.671 177.584 -0.177 0.000 1.164 12 A CA 1.416 53.384 52.037 -0.115 0.000 0.644 12 A CB -0.974 17.991 19.000 -0.058 0.000 0.805 12 A HN 0.226 nan 8.150 nan 0.000 0.449 13 Q N -0.676 118.935 119.800 -0.315 0.000 2.050 13 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 13 Q C 2.487 178.280 176.000 -0.345 0.000 0.980 13 Q CA 1.546 57.047 55.803 -0.503 0.000 0.840 13 Q CB -0.381 27.775 28.738 -0.970 0.000 0.898 13 Q HN 0.697 nan 8.270 nan 0.000 0.424 14 A N 1.270 123.971 122.820 -0.197 0.000 1.898 14 A HA -0.199 4.121 4.320 0.000 0.000 0.216 14 A C 2.055 179.651 177.584 0.020 0.000 1.181 14 A CA 1.434 53.491 52.037 0.034 0.000 0.620 14 A CB -0.520 18.505 19.000 0.041 0.000 0.819 14 A HN 0.247 nan 8.150 nan 0.000 0.442 15 R N -0.073 120.412 120.500 -0.025 0.000 2.083 15 R HA -0.109 4.231 4.340 0.000 0.000 0.237 15 R C 1.905 178.206 176.300 0.003 0.000 1.137 15 R CA 1.934 58.032 56.100 -0.003 0.000 0.951 15 R CB -0.454 29.841 30.300 -0.008 0.000 0.851 15 R HN 0.537 nan 8.270 nan 0.000 0.434 16 I N 0.983 121.543 120.570 -0.017 0.000 2.264 16 I HA -0.239 3.932 4.170 0.000 0.000 0.248 16 I C 2.095 178.224 176.117 0.019 0.000 1.111 16 I CA 1.127 62.423 61.300 -0.006 0.000 1.382 16 I CB -0.284 37.700 38.000 -0.027 0.000 1.060 16 I HN 0.236 nan 8.210 nan 0.000 0.418 17 E N 0.945 121.171 120.200 0.042 0.000 2.107 17 E HA -0.093 4.258 4.350 0.000 0.000 0.191 17 E C 2.357 178.987 176.600 0.050 0.000 0.982 17 E CA 1.269 57.708 56.400 0.065 0.000 0.809 17 E CB -0.220 29.555 29.700 0.124 0.000 0.756 17 E HN 0.474 nan 8.360 nan 0.000 0.459 18 A N 1.405 124.254 122.820 0.048 0.000 1.969 18 A HA -0.174 4.146 4.320 0.000 0.000 0.218 18 A C 1.977 179.579 177.584 0.031 0.000 1.169 18 A CA 1.238 53.299 52.037 0.041 0.000 0.635 18 A CB -0.355 18.672 19.000 0.045 0.000 0.810 18 A HN 0.188 nan 8.150 nan 0.000 0.445 19 E N -0.117 120.098 120.200 0.026 0.000 2.150 19 E HA -0.095 4.255 4.350 0.000 0.000 0.193 19 E C 2.164 178.777 176.600 0.023 0.000 0.985 19 E CA 1.172 57.585 56.400 0.021 0.000 0.814 19 E CB -0.111 29.599 29.700 0.016 0.000 0.752 19 E HN 0.572 nan 8.360 nan 0.000 0.466 20 S N 0.444 116.159 115.700 0.025 0.000 2.383 20 S HA -0.103 4.367 4.470 0.000 0.000 0.227 20 S C 2.217 176.830 174.600 0.023 0.000 1.026 20 S CA 0.611 58.826 58.200 0.025 0.000 0.981 20 S CB -0.066 63.149 63.200 0.025 0.000 0.818 20 S HN 0.053 nan 8.310 nan 0.000 0.472 21 V N 2.027 121.955 119.914 0.022 0.000 2.255 21 V HA -0.227 3.894 4.120 0.000 0.000 0.247 21 V C 2.430 178.535 176.094 0.019 0.000 1.051 21 V CA 1.878 64.188 62.300 0.018 0.000 1.018 21 V CB -0.485 31.351 31.823 0.021 0.000 0.641 21 V HN 0.424 nan 8.190 nan 0.000 0.445 22 K N -0.218 120.195 120.400 0.022 0.000 2.097 22 K HA -0.117 4.204 4.320 0.000 0.000 0.205 22 K C 2.201 178.817 176.600 0.026 0.000 1.050 22 K CA 1.317 57.617 56.287 0.022 0.000 0.938 22 K CB -0.289 32.223 32.500 0.019 0.000 0.718 22 K HN 0.439 nan 8.250 nan 0.000 0.442 23 A N 1.167 124.004 122.820 0.028 0.000 1.933 23 A HA -0.130 4.191 4.320 0.000 0.000 0.218 23 A C 1.999 179.614 177.584 0.051 0.000 1.175 23 A CA 1.270 53.329 52.037 0.036 0.000 0.628 23 A CB -0.481 18.539 19.000 0.034 0.000 0.814 23 A HN 0.312 nan 8.150 nan 0.000 0.444 24 I N -0.739 119.857 120.570 0.043 0.000 2.252 24 I HA -0.286 3.884 4.170 0.000 0.000 0.245 24 I C 2.734 178.883 176.117 0.053 0.000 1.102 24 I CA 1.336 62.663 61.300 0.046 0.000 1.385 24 I CB -0.413 37.590 38.000 0.005 0.000 1.064 24 I HN 0.426 nan 8.210 nan 0.000 0.414 25 Q N 0.570 120.392 119.800 0.036 0.000 2.124 25 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 25 Q C 2.064 178.098 176.000 0.056 0.000 0.977 25 Q CA 1.513 57.339 55.803 0.037 0.000 0.850 25 Q CB -0.109 28.644 28.738 0.024 0.000 0.901 25 Q HN 0.541 nan 8.270 nan 0.000 0.429 26 E N 0.793 121.025 120.200 0.054 0.000 2.077 26 E HA -0.165 4.185 4.350 0.000 0.000 0.193 26 E C 1.808 178.454 176.600 0.078 0.000 0.989 26 E CA 0.900 57.332 56.400 0.053 0.000 0.800 26 E CB 0.054 29.779 29.700 0.040 0.000 0.746 26 E HN 0.228 nan 8.360 nan 0.000 0.452 27 K N 0.086 120.556 120.400 0.117 0.000 2.283 27 K HA -0.024 4.296 4.320 0.000 0.000 0.202 27 K C 1.987 178.758 176.600 0.284 0.000 1.048 27 K CA 0.837 57.232 56.287 0.179 0.000 0.948 27 K CB 0.012 32.678 32.500 0.277 0.000 0.742 27 K HN 0.156 nan 8.250 nan 0.000 0.458 28 M N -0.029 119.726 119.600 0.259 0.000 2.319 28 M HA -0.045 4.435 4.480 0.000 0.000 0.265 28 M C 2.168 178.572 176.300 0.172 0.000 1.068 28 M CA 0.939 56.407 55.300 0.280 0.000 1.118 28 M CB -0.034 32.639 32.600 0.121 0.000 1.395 28 M HN 0.136 nan 8.290 nan 0.000 0.435 29 A N 0.041 122.925 122.820 0.106 0.000 2.067 29 A HA 0.180 4.500 4.320 0.000 0.000 0.217 29 A C 2.192 179.803 177.584 0.046 0.000 1.156 29 A CA 1.461 53.536 52.037 0.063 0.000 0.683 29 A CB -0.462 18.564 19.000 0.043 0.000 0.808 29 A HN 0.458 nan 8.150 nan 0.000 0.455 30 A N -0.984 121.861 122.820 0.040 0.000 2.147 30 A HA 0.214 4.534 4.320 0.000 0.000 0.211 30 A C 0.709 178.265 177.584 -0.046 0.000 1.160 30 A CA 0.574 52.606 52.037 -0.008 0.000 0.781 30 A CB -0.042 18.940 19.000 -0.029 0.000 0.842 30 A HN 0.415 nan 8.150 nan 0.000 0.475 31 N N -0.046 118.633 118.700 -0.035 0.000 2.519 31 N HA 0.236 4.976 4.740 0.000 0.000 0.286 31 N C -1.381 174.182 175.510 0.090 0.000 1.079 31 N CA -0.372 52.624 53.050 -0.090 0.000 0.878 31 N CB 1.560 39.767 38.487 -0.466 0.000 1.375 31 N HN -0.069 nan 8.380 nan 0.000 0.514 32 D N 0.777 121.218 120.400 0.067 0.000 2.325 32 D HA -0.003 4.637 4.640 0.000 0.000 0.225 32 D C -0.548 175.820 176.300 0.113 0.000 1.096 32 D CA 0.134 54.192 54.000 0.097 0.000 0.844 32 D CB 0.024 40.856 40.800 0.054 0.000 0.925 32 D HN 0.564 nan 8.370 nan 0.000 0.513 33 D N 1.020 121.503 120.400 0.138 0.000 2.458 33 D HA -0.107 4.533 4.640 0.000 0.000 0.243 33 D C 1.563 177.973 176.300 0.184 0.000 1.146 33 D CA -0.336 53.756 54.000 0.153 0.000 0.877 33 D CB 1.111 42.004 40.800 0.155 0.000 1.176 33 D HN -0.012 nan 8.370 nan 0.000 0.461 34 L N 5.926 127.222 121.223 0.121 0.000 1.971 34 L HA -0.251 4.089 4.340 0.000 0.000 0.215 34 L C 1.867 178.725 176.870 -0.020 0.000 1.072 34 L CA 2.102 56.956 54.840 0.024 0.000 0.758 34 L CB -1.085 40.949 42.059 -0.041 0.000 0.889 34 L HN 0.597 nan 8.230 nan 0.000 0.433 35 H N -1.956 117.156 119.070 0.071 0.000 2.387 35 H HA -0.197 4.360 4.556 0.000 0.000 0.299 35 H C 1.798 177.170 175.328 0.074 0.000 1.099 35 H CA 2.339 58.423 56.048 0.060 0.000 1.315 35 H CB -0.444 29.355 29.762 0.063 0.000 1.380 35 H HN 0.481 nan 8.280 nan 0.000 0.513 36 F N 1.414 121.428 119.950 0.107 0.000 2.146 36 F HA -0.196 4.332 4.527 0.001 0.000 0.298 36 F C 2.143 177.960 175.800 0.028 0.000 1.096 36 F CA 1.168 59.203 58.000 0.059 0.000 1.275 36 F CB -0.090 38.937 39.000 0.045 0.000 1.008 36 F HN 0.047 nan 8.300 nan 0.000 0.480 37 Q N 0.597 120.365 119.800 -0.054 0.000 2.124 37 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 37 Q C 2.481 178.369 176.000 -0.188 0.000 0.977 37 Q CA 1.913 57.628 55.803 -0.147 0.000 0.850 37 Q CB -0.430 28.306 28.738 -0.003 0.000 0.901 37 Q HN 0.546 nan 8.270 nan 0.000 0.429 38 I N 0.140 120.625 120.570 -0.141 0.000 2.202 38 I HA -0.261 3.909 4.170 0.000 0.000 0.242 38 I C 2.448 178.482 176.117 -0.138 0.000 1.091 38 I CA 1.025 62.250 61.300 -0.125 0.000 1.368 38 I CB -0.218 37.713 38.000 -0.115 0.000 1.058 38 I HN 0.129 nan 8.210 nan 0.000 0.410 39 R N 0.896 121.302 120.500 -0.157 0.000 2.075 39 R HA -0.092 4.248 4.340 0.000 0.000 0.232 39 R C 2.470 178.635 176.300 -0.226 0.000 1.126 39 R CA 1.423 57.433 56.100 -0.150 0.000 0.963 39 R CB -0.506 29.730 30.300 -0.106 0.000 0.858 39 R HN 0.347 nan 8.270 nan 0.000 0.435 40 A N 0.671 123.241 122.820 -0.418 0.000 1.902 40 A HA -0.152 4.168 4.320 0.000 0.000 0.217 40 A C 2.182 179.640 177.584 -0.210 0.000 1.181 40 A CA 1.914 53.712 52.037 -0.397 0.000 0.623 40 A CB -0.803 17.803 19.000 -0.658 0.000 0.818 40 A HN 0.265 nan 8.150 nan 0.000 0.443 41 T N -0.257 114.188 114.554 -0.182 0.000 2.708 41 T HA -0.124 4.226 4.350 0.000 0.000 0.266 41 T C 1.900 176.550 174.700 -0.082 0.000 1.037 41 T CA 1.638 63.673 62.100 -0.109 0.000 1.146 41 T CB -0.481 68.332 68.868 -0.092 0.000 0.865 41 T HN 0.164 nan 8.240 nan 0.000 0.435 42 V N 1.428 121.291 119.914 -0.085 0.000 2.295 42 V HA -0.140 3.980 4.120 0.000 0.000 0.246 42 V C 2.388 178.451 176.094 -0.051 0.000 1.049 42 V CA 1.542 63.806 62.300 -0.060 0.000 1.024 42 V CB -0.610 31.180 31.823 -0.054 0.000 0.648 42 V HN 0.489 nan 8.190 nan 0.000 0.447 43 I N -0.192 120.341 120.570 -0.062 0.000 2.353 43 I HA -0.215 3.955 4.170 0.000 0.000 0.248 43 I C 2.547 178.643 176.117 -0.035 0.000 1.119 43 I CA 1.612 62.886 61.300 -0.044 0.000 1.417 43 I CB -0.410 37.562 38.000 -0.047 0.000 1.078 43 I HN 0.287 nan 8.210 nan 0.000 0.421 44 K N 1.314 121.686 120.400 -0.045 0.000 2.057 44 K HA -0.266 4.054 4.320 0.000 0.000 0.207 44 K C 2.043 178.631 176.600 -0.021 0.000 1.049 44 K CA 1.720 57.989 56.287 -0.029 0.000 0.931 44 K CB 0.010 32.488 32.500 -0.037 0.000 0.714 44 K HN 0.053 nan 8.250 nan 0.000 0.440 45 E N 0.878 121.061 120.200 -0.028 0.000 2.058 45 E HA -0.219 4.132 4.350 0.000 0.000 0.194 45 E C 1.990 178.579 176.600 -0.018 0.000 0.997 45 E CA 1.877 58.264 56.400 -0.023 0.000 0.801 45 E CB 0.013 29.696 29.700 -0.028 0.000 0.746 45 E HN 0.423 nan 8.360 nan 0.000 0.450 46 Q N -0.654 119.134 119.800 -0.020 0.000 2.079 46 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 46 Q C 2.132 178.127 176.000 -0.008 0.000 0.974 46 Q CA 1.152 56.945 55.803 -0.017 0.000 0.840 46 Q CB -0.052 28.675 28.738 -0.017 0.000 0.898 46 Q HN 0.091 nan 8.270 nan 0.000 0.430 47 R N 0.609 121.109 120.500 -0.000 0.000 2.092 47 R HA 0.005 4.346 4.340 0.000 0.000 0.231 47 R C 2.079 178.392 176.300 0.021 0.000 1.119 47 R CA 1.295 57.404 56.100 0.016 0.000 0.970 47 R CB -1.166 29.145 30.300 0.019 0.000 0.864 47 R HN 0.276 nan 8.270 nan 0.000 0.440 48 A N 1.332 124.159 122.820 0.012 0.000 1.898 48 A HA -0.183 4.137 4.320 0.000 0.000 0.216 48 A C 2.189 179.780 177.584 0.012 0.000 1.181 48 A CA 1.641 53.688 52.037 0.016 0.000 0.620 48 A CB -0.339 18.666 19.000 0.008 0.000 0.819 48 A HN 0.292 nan 8.150 nan 0.000 0.442 49 E N 0.320 120.519 120.200 -0.001 0.000 2.077 49 E HA -0.144 4.206 4.350 0.000 0.000 0.193 49 E C 1.808 178.401 176.600 -0.011 0.000 0.989 49 E CA 1.363 57.758 56.400 -0.009 0.000 0.800 49 E CB -0.445 29.241 29.700 -0.023 0.000 0.746 49 E HN 0.586 nan 8.360 nan 0.000 0.452 50 L N -0.204 121.006 121.223 -0.022 0.000 2.046 50 L HA -0.142 4.198 4.340 0.000 0.000 0.208 50 L C 2.511 179.340 176.870 -0.068 0.000 1.077 50 L CA 1.151 55.950 54.840 -0.068 0.000 0.747 50 L CB -0.579 41.471 42.059 -0.015 0.000 0.896 50 L HN 0.239 nan 8.230 nan 0.000 0.432 51 A N 0.070 122.919 122.820 0.048 0.000 1.902 51 A HA -0.233 4.087 4.320 0.000 0.000 0.217 51 A C 2.308 179.932 177.584 0.067 0.000 1.181 51 A CA 1.746 53.846 52.037 0.107 0.000 0.623 51 A CB -0.353 18.696 19.000 0.083 0.000 0.818 51 A HN 0.322 nan 8.150 nan 0.000 0.443 52 K N -1.519 118.904 120.400 0.037 0.000 2.097 52 K HA -0.191 4.130 4.320 0.000 0.000 0.206 52 K C 2.093 178.720 176.600 0.044 0.000 1.049 52 K CA 1.594 57.900 56.287 0.032 0.000 0.933 52 K CB -0.323 32.188 32.500 0.019 0.000 0.717 52 K HN 0.730 nan 8.250 nan 0.000 0.442 53 H N 0.743 119.764 119.070 -0.082 0.000 2.321 53 H HA -0.118 4.438 4.556 0.001 0.000 0.300 53 H C 1.968 177.265 175.328 -0.052 0.000 1.087 53 H CA 1.805 57.794 56.048 -0.098 0.000 1.319 53 H CB -0.040 29.602 29.762 -0.201 0.000 1.379 53 H HN 0.245 nan 8.280 nan 0.000 0.501 54 H N 0.055 119.080 119.070 -0.076 0.000 2.352 54 H HA -0.109 4.447 4.556 0.000 0.000 0.299 54 H C 2.611 177.888 175.328 -0.086 0.000 1.097 54 H CA 1.571 57.540 56.048 -0.131 0.000 1.311 54 H CB -0.395 29.325 29.762 -0.069 0.000 1.377 54 H HN 0.365 nan 8.280 nan 0.000 0.504 55 L N 0.370 121.645 121.223 0.087 0.000 2.056 55 L HA -0.160 4.180 4.340 0.000 0.000 0.207 55 L C 2.226 179.181 176.870 0.143 0.000 1.078 55 L CA 1.093 55.989 54.840 0.093 0.000 0.749 55 L CB -0.321 41.779 42.059 0.069 0.000 0.901 55 L HN 0.104 nan 8.230 nan 0.000 0.433 56 D N -0.119 120.338 120.400 0.095 0.000 2.123 56 D HA -0.164 4.476 4.640 0.000 0.000 0.196 56 D C 2.314 178.766 176.300 0.253 0.000 0.992 56 D CA 1.147 55.258 54.000 0.186 0.000 0.833 56 D CB -0.210 40.665 40.800 0.124 0.000 0.954 56 D HN 0.102 nan 8.370 nan 0.000 0.455 57 V N 0.915 120.873 119.914 0.074 0.000 2.427 57 V HA -0.187 3.934 4.120 0.000 0.000 0.248 57 V C 2.617 178.809 176.094 0.163 0.000 1.051 57 V CA 0.955 63.315 62.300 0.099 0.000 1.048 57 V CB -0.344 31.485 31.823 0.010 0.000 0.666 57 V HN 0.208 nan 8.190 nan 0.000 0.456 58 L N -1.588 119.715 121.223 0.133 0.000 2.017 58 L HA -0.217 4.123 4.340 0.000 0.000 0.208 58 L C 2.328 179.321 176.870 0.205 0.000 1.073 58 L CA 2.284 57.134 54.840 0.017 0.000 0.745 58 L CB -0.541 41.502 42.059 -0.027 0.000 0.894 58 L HN 0.535 nan 8.230 nan 0.000 0.432 59 W N 0.997 122.451 121.300 0.256 0.000 2.358 59 W HA -0.257 4.403 4.660 0.000 0.000 0.303 59 W C 2.914 179.664 176.519 0.385 0.000 1.208 59 W CA 2.069 59.678 57.345 0.441 0.000 1.274 59 W CB -0.186 29.470 29.460 0.327 0.000 1.138 59 W HN 0.244 nan 8.180 nan 0.000 0.515 60 S N -1.312 114.537 115.700 0.248 0.000 2.439 60 S HA -0.058 4.412 4.470 0.000 0.000 0.224 60 S C 1.246 175.846 174.600 0.000 0.000 1.029 60 S CA 1.316 59.514 58.200 -0.004 0.000 0.946 60 S CB -0.309 62.985 63.200 0.157 0.000 0.797 60 S HN 0.167 nan 8.310 nan 0.000 0.504 61 D N -0.310 120.120 120.400 0.050 0.000 2.431 61 D HA 0.178 4.819 4.640 0.000 0.000 0.235 61 D C 1.504 177.710 176.300 -0.156 0.000 0.980 61 D CA 0.616 54.638 54.000 0.036 0.000 0.912 61 D CB -0.396 40.536 40.800 0.221 0.000 1.056 61 D HN 0.454 nan 8.370 nan 0.000 0.494 62 Y N 0.529 120.508 120.300 -0.536 0.000 2.201 62 Y HA 0.138 4.688 4.550 0.000 0.000 0.292 62 Y C 0.100 175.696 175.900 -0.506 0.000 1.119 62 Y CA 0.422 57.985 58.100 -0.894 0.000 1.127 62 Y CB -0.133 37.504 38.460 -1.371 0.000 1.019 62 Y HN -0.287 nan 8.280 nan 0.000 0.514 63 F N 3.336 123.090 119.950 -0.326 0.000 2.504 63 F HA 0.226 4.753 4.527 0.000 0.000 0.369 63 F C 0.308 175.832 175.800 -0.459 0.000 1.082 63 F CA -0.342 57.395 58.000 -0.438 0.000 1.216 63 F CB 0.275 38.883 39.000 -0.654 0.000 1.108 63 F HN -0.089 nan 8.300 nan 0.000 0.554 64 K N 4.511 124.772 120.400 -0.231 0.000 2.280 64 K HA 0.394 4.714 4.320 0.000 0.000 0.234 64 K C -1.856 174.612 176.600 -0.220 0.000 1.028 64 K CA -2.027 54.099 56.287 -0.268 0.000 0.882 64 K CB 0.556 32.830 32.500 -0.376 0.000 1.194 64 K HN 0.069 nan 8.250 nan 0.000 0.458 65 P HA -0.143 nan 4.420 nan 0.000 0.216 65 P C -1.525 175.783 177.300 0.014 0.000 1.157 65 P CA 1.886 65.050 63.100 0.107 0.000 0.880 65 P CB -0.606 31.124 31.700 0.050 0.000 0.791 66 P HA -0.166 nan 4.420 nan 0.000 0.218 66 P C 1.205 178.474 177.300 -0.052 0.000 1.148 66 P CA 1.517 64.543 63.100 -0.123 0.000 0.822 66 P CB -0.459 31.104 31.700 -0.228 0.000 0.784 67 H N -2.539 116.462 119.070 -0.115 0.000 2.326 67 H HA -0.038 4.518 4.556 0.000 0.000 0.301 67 H C 1.487 176.736 175.328 -0.132 0.000 1.081 67 H CA 0.701 56.663 56.048 -0.144 0.000 1.334 67 H CB -0.495 29.077 29.762 -0.317 0.000 1.385 67 H HN 0.063 nan 8.280 nan 0.000 0.504 68 F N 1.077 121.064 119.950 0.062 0.000 2.451 68 F HA -0.103 4.424 4.527 0.000 0.000 0.299 68 F C 2.157 177.975 175.800 0.030 0.000 1.101 68 F CA 0.703 58.674 58.000 -0.048 0.000 1.436 68 F CB 0.026 38.965 39.000 -0.101 0.000 1.074 68 F HN 0.184 nan 8.300 nan 0.000 0.553 69 E N -0.481 119.833 120.200 0.189 0.000 2.102 69 E HA -0.027 4.323 4.350 0.000 0.000 0.190 69 E C 2.345 178.974 176.600 0.047 0.000 0.971 69 E CA 0.837 57.302 56.400 0.108 0.000 0.821 69 E CB -0.329 29.410 29.700 0.065 0.000 0.777 69 E HN 0.210 nan 8.360 nan 0.000 0.460 70 S N 0.199 115.923 115.700 0.039 0.000 2.402 70 S HA -0.102 4.368 4.470 0.000 0.000 0.229 70 S C 0.250 174.626 174.600 -0.373 0.000 1.021 70 S CA 0.902 59.016 58.200 -0.144 0.000 0.974 70 S CB -0.130 63.022 63.200 -0.081 0.000 0.800 70 S HN 0.206 nan 8.310 nan 0.000 0.484 71 Y N 0.205 120.504 120.300 -0.000 0.000 2.787 71 Y HA 0.389 4.939 4.550 0.001 0.000 0.352 71 Y C -2.380 173.534 175.900 0.023 0.000 1.027 71 Y CA -2.639 55.455 58.100 -0.011 0.000 1.219 71 Y CB 0.607 39.024 38.460 -0.071 0.000 1.110 71 Y HN 0.061 nan 8.280 nan 0.000 0.614 72 P HA -0.203 nan 4.420 nan 0.000 0.224 72 P C 1.210 178.594 177.300 0.139 0.000 1.142 72 P CA 1.446 64.624 63.100 0.130 0.000 0.778 72 P CB 0.404 32.151 31.700 0.078 0.000 0.764 73 E N -0.815 119.465 120.200 0.134 0.000 2.474 73 E HA -0.008 4.343 4.350 0.000 0.000 0.195 73 E C 1.634 178.293 176.600 0.099 0.000 1.039 73 E CA 0.032 56.499 56.400 0.112 0.000 0.881 73 E CB -0.917 28.843 29.700 0.099 0.000 0.970 73 E HN 0.150 nan 8.360 nan 0.000 0.486 74 L N 2.094 123.375 121.223 0.096 0.000 2.013 74 L HA -0.207 4.133 4.340 0.000 0.000 0.212 74 L C 2.325 179.246 176.870 0.085 0.000 1.073 74 L CA 1.948 56.798 54.840 0.016 0.000 0.753 74 L CB -0.856 41.149 42.059 -0.091 0.000 0.890 74 L HN 0.174 nan 8.230 nan 0.000 0.432 75 H N -0.962 118.234 119.070 0.210 0.000 2.289 75 H HA -0.162 4.395 4.556 0.000 0.000 0.296 75 H C 2.116 177.432 175.328 -0.020 0.000 1.091 75 H CA 2.158 58.289 56.048 0.138 0.000 1.274 75 H CB -0.793 28.998 29.762 0.048 0.000 1.364 75 H HN 0.371 nan 8.280 nan 0.000 0.490 76 T N 1.787 116.406 114.554 0.108 0.000 2.720 76 T HA -0.135 4.216 4.350 0.000 0.000 0.268 76 T C 2.255 176.898 174.700 -0.096 0.000 1.037 76 T CA 1.120 63.214 62.100 -0.011 0.000 1.144 76 T CB -0.510 68.362 68.868 0.007 0.000 0.864 76 T HN 0.068 nan 8.240 nan 0.000 0.444 77 L N 1.314 122.501 121.223 -0.060 0.000 2.012 77 L HA -0.070 4.270 4.340 0.000 0.000 0.210 77 L C 2.447 179.208 176.870 -0.181 0.000 1.073 77 L CA 1.629 56.397 54.840 -0.119 0.000 0.748 77 L CB -0.751 41.298 42.059 -0.018 0.000 0.891 77 L HN 0.092 nan 8.230 nan 0.000 0.431 78 V N 0.065 119.921 119.914 -0.095 0.000 2.358 78 V HA -0.277 3.843 4.120 0.000 0.000 0.246 78 V C 2.491 178.450 176.094 -0.226 0.000 1.047 78 V CA 1.973 64.209 62.300 -0.106 0.000 1.035 78 V CB -1.011 30.796 31.823 -0.026 0.000 0.658 78 V HN 0.612 nan 8.190 nan 0.000 0.452 79 N N 0.193 118.731 118.700 -0.269 0.000 2.166 79 N HA -0.202 4.538 4.740 0.000 0.000 0.186 79 N C 1.867 177.221 175.510 -0.261 0.000 1.019 79 N CA 1.658 54.537 53.050 -0.285 0.000 0.856 79 N CB 0.073 38.409 38.487 -0.252 0.000 0.993 79 N HN 0.626 nan 8.380 nan 0.000 0.426 80 E N 0.253 120.249 120.200 -0.341 0.000 2.106 80 E HA -0.083 4.267 4.350 0.000 0.000 0.192 80 E C 2.016 178.303 176.600 -0.520 0.000 0.984 80 E CA 0.909 57.008 56.400 -0.501 0.000 0.806 80 E CB -0.084 29.093 29.700 -0.872 0.000 0.750 80 E HN 0.395 nan 8.360 nan 0.000 0.458 81 A N 1.271 123.818 122.820 -0.455 0.000 1.877 81 A HA -0.170 4.150 4.320 0.000 0.000 0.216 81 A C 2.565 180.114 177.584 -0.058 0.000 1.186 81 A CA 1.774 53.720 52.037 -0.150 0.000 0.620 81 A CB -0.927 18.050 19.000 -0.039 0.000 0.822 81 A HN 0.237 nan 8.150 nan 0.000 0.443 82 V N -2.178 117.676 119.914 -0.100 0.000 2.427 82 V HA -0.174 3.946 4.120 0.000 0.000 0.248 82 V C 2.012 178.072 176.094 -0.056 0.000 1.051 82 V CA 2.285 64.545 62.300 -0.067 0.000 1.048 82 V CB -0.884 30.880 31.823 -0.098 0.000 0.666 82 V HN 0.471 nan 8.190 nan 0.000 0.456 83 K N 0.926 121.275 120.400 -0.084 0.000 2.148 83 K HA 0.100 4.420 4.320 0.000 0.000 0.204 83 K C 2.366 178.962 176.600 -0.006 0.000 1.050 83 K CA 1.343 57.597 56.287 -0.054 0.000 0.942 83 K CB -0.416 32.040 32.500 -0.073 0.000 0.724 83 K HN 0.599 nan 8.250 nan 0.000 0.446 84 A N 1.007 123.842 122.820 0.025 0.000 1.969 84 A HA -0.080 4.241 4.320 0.000 0.000 0.218 84 A C 1.995 179.617 177.584 0.064 0.000 1.169 84 A CA 1.022 53.118 52.037 0.099 0.000 0.635 84 A CB -0.396 18.753 19.000 0.250 0.000 0.810 84 A HN 0.150 nan 8.150 nan 0.000 0.445 85 L N -0.742 120.507 121.223 0.043 0.000 2.109 85 L HA -0.114 4.226 4.340 0.000 0.000 0.207 85 L C 2.784 179.664 176.870 0.016 0.000 1.086 85 L CA 1.228 56.087 54.840 0.032 0.000 0.760 85 L CB -0.304 41.771 42.059 0.027 0.000 0.910 85 L HN 0.304 nan 8.230 nan 0.000 0.437 86 S N -0.137 115.566 115.700 0.006 0.000 2.368 86 S HA -0.140 4.330 4.470 0.000 0.000 0.224 86 S C 2.165 176.767 174.600 0.003 0.000 1.029 86 S CA 1.185 59.384 58.200 -0.001 0.000 0.988 86 S CB -0.191 63.002 63.200 -0.011 0.000 0.838 86 S HN 0.494 nan 8.310 nan 0.000 0.462 87 A N 1.241 124.067 122.820 0.011 0.000 1.969 87 A HA 0.172 4.492 4.320 0.000 0.000 0.218 87 A C 2.266 179.858 177.584 0.014 0.000 1.169 87 A CA 1.543 53.589 52.037 0.014 0.000 0.635 87 A CB -0.810 18.205 19.000 0.025 0.000 0.810 87 A HN 0.502 nan 8.150 nan 0.000 0.445 88 A N -0.189 122.642 122.820 0.018 0.000 1.968 88 A HA -0.088 4.232 4.320 0.000 0.000 0.217 88 A C 2.069 179.656 177.584 0.006 0.000 1.169 88 A CA 1.587 53.633 52.037 0.015 0.000 0.638 88 A CB -0.339 18.674 19.000 0.022 0.000 0.812 88 A HN 0.521 nan 8.150 nan 0.000 0.446 89 K N -0.279 120.122 120.400 0.002 0.000 2.097 89 K HA -0.057 4.264 4.320 0.000 0.000 0.206 89 K C 1.851 178.445 176.600 -0.009 0.000 1.049 89 K CA 1.183 57.466 56.287 -0.006 0.000 0.933 89 K CB -0.241 32.255 32.500 -0.008 0.000 0.717 89 K HN 0.419 nan 8.250 nan 0.000 0.442 90 A N 0.582 123.398 122.820 -0.005 0.000 2.259 90 A HA 0.050 4.370 4.320 0.000 0.000 0.208 90 A C 0.650 178.231 177.584 -0.005 0.000 1.201 90 A CA 0.160 52.193 52.037 -0.007 0.000 0.824 90 A CB 0.107 19.104 19.000 -0.005 0.000 0.838 90 A HN 0.137 nan 8.150 nan 0.000 0.485 91 S N -1.809 113.889 115.700 -0.002 0.000 2.599 91 S HA 0.476 4.947 4.470 0.000 0.000 0.287 91 S C 0.790 175.390 174.600 0.001 0.000 1.105 91 S CA 0.313 58.514 58.200 0.001 0.000 0.899 91 S CB 1.542 64.745 63.200 0.006 0.000 1.100 91 S HN 0.508 nan 8.310 nan 0.000 0.482 92 T N -0.842 113.714 114.554 0.004 0.000 3.054 92 T HA 0.237 4.587 4.350 0.000 0.000 0.255 92 T C 0.051 174.761 174.700 0.016 0.000 1.035 92 T CA -0.145 61.961 62.100 0.009 0.000 0.941 92 T CB -0.163 68.713 68.868 0.013 0.000 1.026 92 T HN 0.487 nan 8.240 nan 0.000 0.533 93 D N 2.865 123.272 120.400 0.013 0.000 2.339 93 D HA 0.243 4.883 4.640 0.000 0.000 0.256 93 D C -1.737 174.571 176.300 0.013 0.000 1.214 93 D CA -2.490 51.517 54.000 0.013 0.000 0.877 93 D CB 1.800 42.606 40.800 0.010 0.000 1.111 93 D HN -0.006 nan 8.370 nan 0.000 0.478 94 P HA -0.110 nan 4.420 nan 0.000 0.221 94 P C 0.864 178.169 177.300 0.007 0.000 1.145 94 P CA 1.158 64.266 63.100 0.013 0.000 0.795 94 P CB 0.198 31.907 31.700 0.015 0.000 0.775 95 A N -0.408 122.415 122.820 0.004 0.000 2.019 95 A HA -0.184 4.137 4.320 0.000 0.000 0.219 95 A C 2.201 179.784 177.584 -0.002 0.000 1.164 95 A CA 2.291 54.327 52.037 -0.002 0.000 0.644 95 A CB -1.808 17.190 19.000 -0.003 0.000 0.805 95 A HN 0.344 nan 8.150 nan 0.000 0.449 96 T N -3.107 111.451 114.554 0.007 0.000 2.857 96 T HA 0.073 4.423 4.350 0.000 0.000 0.266 96 T C 1.902 176.614 174.700 0.019 0.000 1.048 96 T CA 1.390 63.499 62.100 0.015 0.000 1.139 96 T CB -0.751 68.128 68.868 0.018 0.000 0.874 96 T HN 0.353 nan 8.240 nan 0.000 0.455 97 G N 0.860 109.670 108.800 0.016 0.000 2.408 97 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 97 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 97 G C 1.648 176.557 174.900 0.014 0.000 1.150 97 G CA 0.847 45.958 45.100 0.020 0.000 0.776 97 G HN 0.522 nan 8.290 nan 0.000 0.542 98 Q N 0.706 120.506 119.800 0.001 0.000 2.119 98 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 98 Q C 2.349 178.327 176.000 -0.037 0.000 0.972 98 Q CA 1.795 57.590 55.803 -0.014 0.000 0.847 98 Q CB -0.328 28.398 28.738 -0.019 0.000 0.903 98 Q HN 0.528 nan 8.270 nan 0.000 0.433 99 K N -0.850 119.524 120.400 -0.044 0.000 2.057 99 K HA -0.120 4.200 4.320 0.000 0.000 0.207 99 K C 1.843 178.406 176.600 -0.061 0.000 1.049 99 K CA 1.242 57.464 56.287 -0.108 0.000 0.931 99 K CB -0.285 32.178 32.500 -0.061 0.000 0.714 99 K HN 0.254 nan 8.250 nan 0.000 0.440 100 A N 1.169 124.023 122.820 0.056 0.000 1.898 100 A HA -0.103 4.217 4.320 0.000 0.000 0.216 100 A C 2.087 179.733 177.584 0.103 0.000 1.181 100 A CA 1.170 53.289 52.037 0.138 0.000 0.620 100 A CB -0.554 18.504 19.000 0.097 0.000 0.819 100 A HN 0.320 nan 8.150 nan 0.000 0.442 101 L N -0.461 120.788 121.223 0.044 0.000 2.131 101 L HA -0.184 4.157 4.340 0.000 0.000 0.210 101 L C 1.994 178.878 176.870 0.024 0.000 1.092 101 L CA 1.261 56.122 54.840 0.035 0.000 0.759 101 L CB -0.554 41.515 42.059 0.017 0.000 0.903 101 L HN 0.328 nan 8.230 nan 0.000 0.435 102 D N -0.748 119.633 120.400 -0.031 0.000 2.097 102 D HA -0.198 4.442 4.640 0.000 0.000 0.197 102 D C 2.081 178.373 176.300 -0.012 0.000 0.984 102 D CA 1.411 55.367 54.000 -0.073 0.000 0.826 102 D CB -0.230 40.454 40.800 -0.193 0.000 0.973 102 D HN 0.239 nan 8.370 nan 0.000 0.460 103 Y N 1.011 121.323 120.300 0.019 0.000 2.224 103 Y HA -0.059 4.492 4.550 0.000 0.000 0.289 103 Y C 2.442 178.357 175.900 0.025 0.000 1.146 103 Y CA 0.268 58.380 58.100 0.021 0.000 1.182 103 Y CB -0.562 37.907 38.460 0.014 0.000 0.983 103 Y HN -0.005 nan 8.280 nan 0.000 0.524 104 I N -0.812 119.869 120.570 0.185 0.000 2.315 104 I HA -0.301 3.869 4.170 0.000 0.000 0.248 104 I C 2.529 178.702 176.117 0.094 0.000 1.117 104 I CA 1.091 62.459 61.300 0.113 0.000 1.404 104 I CB -0.568 37.479 38.000 0.078 0.000 1.071 104 I HN 0.151 nan 8.210 nan 0.000 0.419 105 A N 0.254 123.126 122.820 0.086 0.000 1.933 105 A HA -0.252 4.068 4.320 0.000 0.000 0.218 105 A C 2.254 179.897 177.584 0.098 0.000 1.175 105 A CA 1.544 53.630 52.037 0.081 0.000 0.628 105 A CB -0.532 18.502 19.000 0.056 0.000 0.814 105 A HN 0.481 nan 8.150 nan 0.000 0.444 106 Q N -0.625 119.238 119.800 0.105 0.000 2.079 106 Q HA -0.056 4.285 4.340 0.000 0.000 0.200 106 Q C 2.052 178.108 176.000 0.093 0.000 0.974 106 Q CA 1.364 57.231 55.803 0.105 0.000 0.840 106 Q CB -0.286 28.531 28.738 0.130 0.000 0.898 106 Q HN 0.735 nan 8.270 nan 0.000 0.430 107 I N 1.303 121.933 120.570 0.100 0.000 2.226 107 I HA -0.273 3.897 4.170 0.000 0.000 0.245 107 I C 2.348 178.540 176.117 0.125 0.000 1.100 107 I CA 1.173 62.529 61.300 0.094 0.000 1.374 107 I CB -0.370 37.697 38.000 0.112 0.000 1.057 107 I HN 0.300 nan 8.210 nan 0.000 0.413 108 D N 1.368 121.837 120.400 0.115 0.000 2.178 108 D HA -0.247 4.393 4.640 0.000 0.000 0.201 108 D C 2.115 178.584 176.300 0.280 0.000 0.980 108 D CA 1.275 55.370 54.000 0.157 0.000 0.842 108 D CB 0.108 41.009 40.800 0.168 0.000 0.948 108 D HN 0.294 nan 8.370 nan 0.000 0.472 109 K N 0.408 120.931 120.400 0.205 0.000 2.025 109 K HA -0.112 4.208 4.320 0.000 0.000 0.207 109 K C 2.522 179.208 176.600 0.143 0.000 1.049 109 K CA 0.824 57.230 56.287 0.198 0.000 0.933 109 K CB -0.093 32.486 32.500 0.133 0.000 0.714 109 K HN 0.160 nan 8.250 nan 0.000 0.438 110 I N 0.652 121.237 120.570 0.025 0.000 2.226 110 I HA -0.265 3.905 4.170 0.000 0.000 0.245 110 I C 2.292 178.342 176.117 -0.112 0.000 1.100 110 I CA 1.103 62.274 61.300 -0.215 0.000 1.374 110 I CB -0.374 37.338 38.000 -0.480 0.000 1.057 110 I HN 0.186 nan 8.210 nan 0.000 0.413 111 F N 1.205 121.098 119.950 -0.095 0.000 2.043 111 F HA -0.283 4.245 4.527 0.000 0.000 0.297 111 F C 2.081 177.684 175.800 -0.328 0.000 1.121 111 F CA 1.811 59.669 58.000 -0.237 0.000 1.199 111 F CB -0.666 38.023 39.000 -0.518 0.000 0.968 111 F HN -0.004 nan 8.300 nan 0.000 0.478 112 W N 0.913 122.209 121.300 -0.006 0.000 2.465 112 W HA -0.066 4.594 4.660 0.000 0.000 0.268 112 W C 2.324 178.777 176.519 -0.111 0.000 1.242 112 W CA 1.040 58.323 57.345 -0.102 0.000 1.248 112 W CB -0.382 29.115 29.460 0.063 0.000 1.118 112 W HN 0.126 nan 8.180 nan 0.000 0.587 113 E N -0.491 119.767 120.200 0.096 0.000 2.107 113 E HA -0.166 4.185 4.350 0.000 0.000 0.191 113 E C 2.229 178.854 176.600 0.042 0.000 0.982 113 E CA 1.800 58.260 56.400 0.101 0.000 0.809 113 E CB -0.402 29.389 29.700 0.151 0.000 0.756 113 E HN 0.284 nan 8.360 nan 0.000 0.459 114 T N -0.505 113.995 114.554 -0.090 0.000 3.035 114 T HA -0.006 4.344 4.350 0.000 0.000 0.268 114 T C 1.628 176.274 174.700 -0.090 0.000 1.109 114 T CA 0.488 62.527 62.100 -0.102 0.000 1.119 114 T CB 0.088 68.718 68.868 -0.398 0.000 0.900 114 T HN -0.114 nan 8.240 nan 0.000 0.503 115 K N 1.310 121.603 120.400 -0.178 0.000 2.365 115 K HA 0.161 4.481 4.320 0.000 0.000 0.197 115 K C 1.667 178.292 176.600 0.041 0.000 1.042 115 K CA 0.476 56.699 56.287 -0.106 0.000 0.987 115 K CB 0.056 32.466 32.500 -0.150 0.000 0.779 115 K HN 0.465 nan 8.250 nan 0.000 0.484 116 K N 0.766 121.203 120.400 0.062 0.000 2.458 116 K HA 0.157 4.477 4.320 0.000 0.000 0.194 116 K C 0.707 177.344 176.600 0.062 0.000 1.024 116 K CA -0.210 56.122 56.287 0.076 0.000 1.108 116 K CB 0.525 33.077 32.500 0.086 0.000 0.846 116 K HN -0.000 nan 8.250 nan 0.000 0.518 117 A N 0.000 122.855 122.820 0.058 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.043 19.000 0.071 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486