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 2xzn_1_V DATA FIRST_RESID 2 DATA SEQUENCE GRVRTKTVKR AAKSLIEHYY SKLTNDFHFN KKILSEVAQV PSKRLRNKIA DATA SEQUENCE GFATHLMKRI QKGPVRGISL KVQEEERERR LDYVPEKSII DIEKVTIDNE DATA SEQUENCE TKEMLKKLGY QNIPGLVSAS A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.874 174.900 -0.043 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 3 R N 0.638 121.109 120.500 -0.047 0.000 2.853 3 R HA 0.462 4.802 4.340 -0.000 0.000 0.238 3 R C -0.576 175.676 176.300 -0.080 0.000 1.538 3 R CA -0.070 55.993 56.100 -0.061 0.000 1.166 3 R CB 0.017 30.282 30.300 -0.058 0.000 1.201 3 R HN 0.026 nan 8.270 nan 0.000 0.606 4 V N 2.079 121.940 119.914 -0.088 0.000 3.103 4 V HA 0.541 4.661 4.120 -0.000 0.000 0.318 4 V C -0.054 175.948 176.094 -0.153 0.000 1.114 4 V CA -1.385 60.846 62.300 -0.115 0.000 1.020 4 V CB 1.867 33.637 31.823 -0.089 0.000 1.085 4 V HN 0.586 nan 8.190 nan 0.000 0.446 5 R N 0.571 120.940 120.500 -0.217 0.000 2.445 5 R HA 0.545 4.885 4.340 -0.000 0.000 0.308 5 R C -0.249 175.936 176.300 -0.193 0.000 0.961 5 R CA -0.646 55.295 56.100 -0.265 0.000 0.862 5 R CB 0.629 30.614 30.300 -0.524 0.000 1.144 5 R HN 0.753 nan 8.270 nan 0.000 0.447 6 T N 1.913 116.384 114.554 -0.139 0.000 2.855 6 T HA -0.013 4.337 4.350 -0.000 0.000 0.314 6 T C 1.528 176.169 174.700 -0.098 0.000 1.077 6 T CA -0.170 61.875 62.100 -0.092 0.000 1.095 6 T CB 1.027 69.859 68.868 -0.062 0.000 0.987 6 T HN 0.510 nan 8.240 nan 0.000 0.546 7 K N 0.844 121.205 120.400 -0.064 0.000 2.032 7 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 7 K C 2.430 179.011 176.600 -0.032 0.000 1.048 7 K CA 1.939 58.197 56.287 -0.048 0.000 0.927 7 K CB -0.624 31.861 32.500 -0.025 0.000 0.712 7 K HN 0.831 nan 8.250 nan 0.000 0.441 8 T N -1.102 113.439 114.554 -0.022 0.000 2.699 8 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 8 T C 1.978 176.680 174.700 0.004 0.000 1.036 8 T CA 1.660 63.759 62.100 -0.002 0.000 1.147 8 T CB -0.852 68.016 68.868 -0.001 0.000 0.862 8 T HN 0.028 nan 8.240 nan 0.000 0.446 9 V N 2.108 122.007 119.914 -0.026 0.000 2.332 9 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 9 V C 2.895 178.995 176.094 0.010 0.000 1.055 9 V CA 1.851 64.139 62.300 -0.020 0.000 1.038 9 V CB -0.555 31.213 31.823 -0.090 0.000 0.651 9 V HN 0.524 nan 8.190 nan 0.000 0.450 10 K N -0.137 120.225 120.400 -0.064 0.000 2.057 10 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 10 K C 2.344 179.032 176.600 0.147 0.000 1.050 10 K CA 1.171 57.474 56.287 0.027 0.000 0.935 10 K CB -0.314 32.139 32.500 -0.078 0.000 0.715 10 K HN 0.373 nan 8.250 nan 0.000 0.439 11 R N 0.730 121.276 120.500 0.077 0.000 2.083 11 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 11 R C 2.470 178.828 176.300 0.097 0.000 1.137 11 R CA 1.501 57.648 56.100 0.078 0.000 0.951 11 R CB -0.464 29.866 30.300 0.051 0.000 0.851 11 R HN 0.223 nan 8.270 nan 0.000 0.434 12 A N 1.085 123.963 122.820 0.096 0.000 1.859 12 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 12 A C 2.383 180.043 177.584 0.128 0.000 1.198 12 A CA 2.061 54.159 52.037 0.102 0.000 0.629 12 A CB -1.080 17.974 19.000 0.090 0.000 0.830 12 A HN 0.455 nan 8.150 nan 0.000 0.446 13 A N 0.136 123.065 122.820 0.182 0.000 1.917 13 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 13 A C 2.054 179.717 177.584 0.132 0.000 1.182 13 A CA 2.842 54.994 52.037 0.191 0.000 0.633 13 A CB -0.504 18.709 19.000 0.356 0.000 0.819 13 A HN 0.639 nan 8.150 nan 0.000 0.448 14 K N 0.422 120.910 120.400 0.147 0.000 2.002 14 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 14 K C 1.888 178.517 176.600 0.048 0.000 1.048 14 K CA 2.511 58.851 56.287 0.088 0.000 0.930 14 K CB -0.889 31.669 32.500 0.097 0.000 0.714 14 K HN 0.279 nan 8.250 nan 0.000 0.438 15 S N 0.615 116.351 115.700 0.060 0.000 2.423 15 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 15 S C 1.638 176.305 174.600 0.113 0.000 1.014 15 S CA 0.942 59.165 58.200 0.038 0.000 0.965 15 S CB -0.443 62.811 63.200 0.091 0.000 0.785 15 S HN 0.416 nan 8.310 nan 0.000 0.495 16 L N 1.951 123.258 121.223 0.139 0.000 2.005 16 L HA 0.094 4.434 4.340 -0.000 0.000 0.207 16 L C 1.875 178.875 176.870 0.217 0.000 1.072 16 L CA 1.660 56.597 54.840 0.163 0.000 0.744 16 L CB -0.629 41.478 42.059 0.080 0.000 0.895 16 L HN 0.229 nan 8.230 nan 0.000 0.433 17 I N -0.138 120.520 120.570 0.147 0.000 2.361 17 I HA -0.258 3.911 4.170 -0.000 0.000 0.251 17 I C 2.586 178.787 176.117 0.140 0.000 1.133 17 I CA 1.581 62.979 61.300 0.163 0.000 1.413 17 I CB -0.370 37.682 38.000 0.088 0.000 1.073 17 I HN 0.535 nan 8.210 nan 0.000 0.424 18 E N 0.434 120.658 120.200 0.039 0.000 2.077 18 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 18 E C 2.052 178.608 176.600 -0.074 0.000 0.989 18 E CA 1.362 57.710 56.400 -0.087 0.000 0.800 18 E CB 0.065 29.628 29.700 -0.228 0.000 0.746 18 E HN 0.560 nan 8.360 nan 0.000 0.452 19 H N -1.735 117.458 119.070 0.205 0.000 2.431 19 H HA -0.003 4.553 4.556 -0.000 0.000 0.295 19 H C 0.710 176.054 175.328 0.027 0.000 1.038 19 H CA 0.910 57.053 56.048 0.159 0.000 1.360 19 H CB 0.255 30.208 29.762 0.318 0.000 1.433 19 H HN 0.270 nan 8.280 nan 0.000 0.536 20 Y N -0.640 119.779 120.300 0.198 0.000 2.584 20 Y HA 0.030 4.580 4.550 -0.000 0.000 0.254 20 Y C 1.721 177.696 175.900 0.126 0.000 1.177 20 Y CA -1.163 57.019 58.100 0.137 0.000 1.216 20 Y CB -0.459 38.063 38.460 0.103 0.000 1.172 20 Y HN 0.012 nan 8.280 nan 0.000 0.529 21 Y N 1.263 121.642 120.300 0.133 0.000 2.064 21 Y HA -0.474 4.076 4.550 -0.000 0.000 0.262 21 Y C 2.390 178.319 175.900 0.049 0.000 1.243 21 Y CA 2.086 60.227 58.100 0.067 0.000 1.096 21 Y CB -0.801 37.674 38.460 0.026 0.000 0.915 21 Y HN 0.118 nan 8.280 nan 0.000 0.505 22 S N -0.182 115.464 115.700 -0.090 0.000 2.380 22 S HA -0.355 4.115 4.470 -0.000 0.000 0.229 22 S C 2.052 176.550 174.600 -0.170 0.000 1.050 22 S CA 2.032 60.121 58.200 -0.185 0.000 1.100 22 S CB -0.559 62.604 63.200 -0.061 0.000 0.984 22 S HN 0.533 nan 8.310 nan 0.000 0.434 23 K N 0.842 121.215 120.400 -0.044 0.000 2.097 23 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 23 K C 0.160 176.741 176.600 -0.031 0.000 1.050 23 K CA 0.476 56.761 56.287 -0.004 0.000 0.938 23 K CB -0.323 32.248 32.500 0.118 0.000 0.718 23 K HN 0.288 nan 8.250 nan 0.000 0.442 24 L N 2.439 123.651 121.223 -0.017 0.000 2.540 24 L HA -0.023 4.317 4.340 -0.000 0.000 0.276 24 L C 0.358 177.178 176.870 -0.083 0.000 1.212 24 L CA -0.080 54.751 54.840 -0.015 0.000 0.893 24 L CB 0.612 42.698 42.059 0.044 0.000 1.138 24 L HN 0.196 nan 8.230 nan 0.000 0.491 25 T N 0.871 115.397 114.554 -0.046 0.000 2.880 25 T HA 0.174 4.524 4.350 -0.000 0.000 0.279 25 T C 0.879 175.569 174.700 -0.017 0.000 0.990 25 T CA -0.724 61.334 62.100 -0.070 0.000 0.938 25 T CB 0.890 69.699 68.868 -0.098 0.000 1.206 25 T HN 0.494 nan 8.240 nan 0.000 0.573 26 N N 1.237 119.927 118.700 -0.015 0.000 2.270 26 N HA 0.037 4.777 4.740 -0.000 0.000 0.198 26 N C -0.529 175.015 175.510 0.057 0.000 1.117 26 N CA 0.201 53.260 53.050 0.015 0.000 0.845 26 N CB 0.333 38.819 38.487 -0.001 0.000 0.980 26 N HN 0.610 nan 8.380 nan 0.000 0.486 27 D N -0.005 120.447 120.400 0.086 0.000 2.308 27 D HA -0.010 4.630 4.640 -0.000 0.000 0.242 27 D C 0.801 177.202 176.300 0.167 0.000 1.059 27 D CA -0.580 53.509 54.000 0.148 0.000 0.830 27 D CB 1.189 42.125 40.800 0.228 0.000 1.161 27 D HN -0.117 nan 8.370 nan 0.000 0.494 28 F N 5.764 125.695 119.950 -0.032 0.000 2.046 28 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 28 F C 1.946 177.725 175.800 -0.036 0.000 1.123 28 F CA 1.748 59.697 58.000 -0.085 0.000 1.199 28 F CB -0.449 38.416 39.000 -0.225 0.000 0.972 28 F HN 0.520 nan 8.300 nan 0.000 0.474 29 H N -0.577 118.234 119.070 -0.432 0.000 2.289 29 H HA -0.219 4.337 4.556 -0.000 0.000 0.294 29 H C 2.385 177.489 175.328 -0.374 0.000 1.095 29 H CA 2.280 57.978 56.048 -0.583 0.000 1.256 29 H CB -1.316 28.285 29.762 -0.267 0.000 1.359 29 H HN 0.358 nan 8.280 nan 0.000 0.487 30 F N 1.555 121.464 119.950 -0.068 0.000 2.134 30 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 30 F C 2.399 178.147 175.800 -0.087 0.000 1.097 30 F CA 1.032 58.997 58.000 -0.058 0.000 1.264 30 F CB -0.188 38.799 39.000 -0.021 0.000 1.001 30 F HN 0.144 nan 8.300 nan 0.000 0.479 31 N N 0.672 119.441 118.700 0.116 0.000 2.106 31 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 31 N C 1.991 177.481 175.510 -0.033 0.000 1.029 31 N CA 1.541 54.624 53.050 0.055 0.000 0.848 31 N CB -0.492 38.045 38.487 0.083 0.000 1.007 31 N HN 0.410 nan 8.380 nan 0.000 0.423 32 K N 1.495 121.779 120.400 -0.192 0.000 2.074 32 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 32 K C 1.955 178.480 176.600 -0.125 0.000 1.048 32 K CA 1.510 57.673 56.287 -0.206 0.000 0.926 32 K CB -0.192 31.982 32.500 -0.543 0.000 0.713 32 K HN -0.116 nan 8.250 nan 0.000 0.444 33 K N 1.644 121.962 120.400 -0.137 0.000 2.063 33 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 33 K C 1.984 178.558 176.600 -0.044 0.000 1.048 33 K CA 1.537 57.768 56.287 -0.093 0.000 0.928 33 K CB -0.336 32.093 32.500 -0.119 0.000 0.713 33 K HN 0.361 nan 8.250 nan 0.000 0.442 34 I N 0.540 121.102 120.570 -0.013 0.000 2.099 34 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 34 I C 2.375 178.449 176.117 -0.073 0.000 1.066 34 I CA 1.396 62.686 61.300 -0.017 0.000 1.324 34 I CB -0.363 37.643 38.000 0.010 0.000 1.037 34 I HN 0.239 nan 8.210 nan 0.000 0.401 35 L N -0.073 121.112 121.223 -0.063 0.000 2.089 35 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 35 L C 2.621 179.454 176.870 -0.062 0.000 1.079 35 L CA 1.743 56.541 54.840 -0.070 0.000 0.758 35 L CB -0.175 41.878 42.059 -0.010 0.000 0.891 35 L HN 0.201 nan 8.230 nan 0.000 0.433 36 S N -0.773 114.900 115.700 -0.045 0.000 2.387 36 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 36 S C 1.801 176.378 174.600 -0.038 0.000 1.026 36 S CA 1.316 59.496 58.200 -0.034 0.000 0.972 36 S CB -0.077 63.104 63.200 -0.030 0.000 0.814 36 S HN 0.529 nan 8.310 nan 0.000 0.477 37 E N 0.153 120.327 120.200 -0.044 0.000 2.285 37 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 37 E C 1.517 178.088 176.600 -0.049 0.000 0.997 37 E CA 0.528 56.908 56.400 -0.033 0.000 0.845 37 E CB 0.211 29.900 29.700 -0.018 0.000 0.782 37 E HN 0.307 nan 8.360 nan 0.000 0.491 38 V N 0.380 120.232 119.914 -0.104 0.000 2.788 38 V HA 0.145 4.265 4.120 -0.000 0.000 0.251 38 V C 0.798 176.820 176.094 -0.121 0.000 1.068 38 V CA 0.968 63.157 62.300 -0.184 0.000 1.090 38 V CB 0.315 31.865 31.823 -0.455 0.000 0.710 38 V HN 0.355 nan 8.190 nan 0.000 0.467 39 A N -1.287 121.488 122.820 -0.076 0.000 2.594 39 A HA 0.567 4.887 4.320 -0.000 0.000 0.307 39 A C -1.216 176.359 177.584 -0.016 0.000 1.203 39 A CA -0.591 51.423 52.037 -0.037 0.000 0.644 39 A CB 0.859 19.840 19.000 -0.032 0.000 1.349 39 A HN 0.114 nan 8.150 nan 0.000 0.510 40 Q N 0.811 120.609 119.800 -0.002 0.000 2.456 40 Q HA 0.465 4.805 4.340 -0.000 0.000 0.234 40 Q C -1.354 174.652 176.000 0.009 0.000 1.061 40 Q CA -0.172 55.633 55.803 0.004 0.000 0.896 40 Q CB 1.131 29.874 28.738 0.008 0.000 1.233 40 Q HN 0.366 nan 8.270 nan 0.000 0.506 41 V N 5.617 125.536 119.914 0.008 0.000 2.313 41 V HA 0.138 4.258 4.120 -0.000 0.000 0.278 41 V C -1.061 175.041 176.094 0.013 0.000 1.017 41 V CA -1.083 61.226 62.300 0.015 0.000 0.823 41 V CB 1.162 32.997 31.823 0.020 0.000 1.010 41 V HN 0.669 nan 8.190 nan 0.000 0.443 42 P HA -0.084 nan 4.420 nan 0.000 0.210 42 P C 0.900 178.208 177.300 0.013 0.000 1.189 42 P CA 0.770 63.876 63.100 0.011 0.000 0.920 42 P CB 0.228 31.934 31.700 0.010 0.000 0.782 43 S N -0.261 115.448 115.700 0.015 0.000 2.510 43 S HA 0.062 4.531 4.470 -0.000 0.000 0.279 43 S C 1.256 175.871 174.600 0.025 0.000 1.284 43 S CA -0.445 57.766 58.200 0.018 0.000 1.059 43 S CB 0.148 63.358 63.200 0.017 0.000 0.901 43 S HN 0.023 nan 8.310 nan 0.000 0.491 44 K N 3.922 124.336 120.400 0.024 0.000 2.063 44 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 44 K C 2.310 178.939 176.600 0.048 0.000 1.048 44 K CA 1.423 57.729 56.287 0.031 0.000 0.928 44 K CB -0.159 32.356 32.500 0.025 0.000 0.713 44 K HN 0.667 nan 8.250 nan 0.000 0.442 45 R N 1.586 122.112 120.500 0.043 0.000 2.070 45 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 45 R C 2.339 178.673 176.300 0.056 0.000 1.137 45 R CA 1.224 57.354 56.100 0.051 0.000 0.945 45 R CB -0.410 29.910 30.300 0.032 0.000 0.845 45 R HN 0.208 nan 8.270 nan 0.000 0.430 46 L N 1.168 122.416 121.223 0.042 0.000 2.127 46 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 46 L C 2.839 179.746 176.870 0.062 0.000 1.089 46 L CA 1.300 56.164 54.840 0.040 0.000 0.757 46 L CB -0.397 41.679 42.059 0.028 0.000 0.899 46 L HN 0.288 nan 8.230 nan 0.000 0.434 47 R N 0.753 121.294 120.500 0.068 0.000 2.083 47 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 47 R C 1.795 178.179 176.300 0.139 0.000 1.137 47 R CA 2.193 58.342 56.100 0.082 0.000 0.951 47 R CB -0.979 29.358 30.300 0.061 0.000 0.851 47 R HN 0.551 nan 8.270 nan 0.000 0.434 48 N N 1.369 120.175 118.700 0.177 0.000 2.025 48 N HA -0.169 4.571 4.740 -0.000 0.000 0.194 48 N C 1.770 177.408 175.510 0.214 0.000 1.044 48 N CA 1.417 54.654 53.050 0.312 0.000 0.851 48 N CB -0.354 38.307 38.487 0.291 0.000 1.036 48 N HN 0.300 nan 8.380 nan 0.000 0.422 49 K N 0.930 121.395 120.400 0.109 0.000 2.077 49 K HA -0.140 4.180 4.320 -0.000 0.000 0.213 49 K C 2.211 178.889 176.600 0.131 0.000 1.051 49 K CA 1.148 57.475 56.287 0.067 0.000 0.929 49 K CB -0.385 32.132 32.500 0.028 0.000 0.715 49 K HN 0.239 nan 8.250 nan 0.000 0.451 50 I N 0.595 121.251 120.570 0.144 0.000 2.226 50 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 50 I C 2.560 178.810 176.117 0.222 0.000 1.100 50 I CA 1.146 62.555 61.300 0.182 0.000 1.374 50 I CB -0.383 37.696 38.000 0.132 0.000 1.057 50 I HN 0.164 nan 8.210 nan 0.000 0.413 51 A N 0.912 123.874 122.820 0.238 0.000 1.872 51 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 51 A C 2.463 180.238 177.584 0.319 0.000 1.187 51 A CA 1.531 53.743 52.037 0.291 0.000 0.614 51 A CB -1.417 17.801 19.000 0.363 0.000 0.826 51 A HN 0.421 nan 8.150 nan 0.000 0.442 52 G N -1.085 107.852 108.800 0.228 0.000 2.469 52 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 52 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 52 G C 1.461 176.413 174.900 0.086 0.000 1.150 52 G CA 1.409 46.466 45.100 -0.072 0.000 0.763 52 G HN 0.495 nan 8.290 nan 0.000 0.561 53 F N 2.086 122.045 119.950 0.016 0.000 2.219 53 F HA 0.359 4.886 4.527 -0.000 0.000 0.294 53 F C 2.719 178.593 175.800 0.124 0.000 1.086 53 F CA 0.815 58.842 58.000 0.045 0.000 1.330 53 F CB -0.405 38.601 39.000 0.011 0.000 1.047 53 F HN 0.209 nan 8.300 nan 0.000 0.495 54 A N -0.325 122.514 122.820 0.032 0.000 1.940 54 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 54 A C 2.174 179.724 177.584 -0.057 0.000 1.176 54 A CA 2.351 54.355 52.037 -0.055 0.000 0.631 54 A CB -1.476 17.575 19.000 0.085 0.000 0.814 54 A HN 0.436 nan 8.150 nan 0.000 0.446 55 T N -1.437 113.140 114.554 0.039 0.000 2.788 55 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 55 T C 1.810 176.508 174.700 -0.003 0.000 1.044 55 T CA 1.763 63.898 62.100 0.058 0.000 1.139 55 T CB -0.413 68.540 68.868 0.142 0.000 0.867 55 T HN 0.820 nan 8.240 nan 0.000 0.454 56 H N 1.556 120.538 119.070 -0.145 0.000 2.290 56 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 56 H C 1.992 177.194 175.328 -0.210 0.000 1.087 56 H CA 1.519 57.464 56.048 -0.172 0.000 1.291 56 H CB -0.602 29.035 29.762 -0.208 0.000 1.369 56 H HN 0.249 nan 8.280 nan 0.000 0.492 57 L N -0.525 120.485 121.223 -0.355 0.000 2.127 57 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 57 L C 2.487 179.247 176.870 -0.184 0.000 1.089 57 L CA 0.982 55.632 54.840 -0.318 0.000 0.757 57 L CB -0.548 41.332 42.059 -0.298 0.000 0.899 57 L HN 0.406 nan 8.230 nan 0.000 0.434 58 M N 0.210 119.749 119.600 -0.101 0.000 2.108 58 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 58 M C 2.117 178.401 176.300 -0.027 0.000 1.066 58 M CA 1.836 57.141 55.300 0.008 0.000 1.107 58 M CB -0.806 31.816 32.600 0.038 0.000 1.356 58 M HN 0.201 nan 8.290 nan 0.000 0.406 59 K N -0.929 119.407 120.400 -0.106 0.000 2.366 59 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 59 K C 1.943 178.455 176.600 -0.146 0.000 1.044 59 K CA 0.529 56.749 56.287 -0.111 0.000 0.973 59 K CB 0.073 32.500 32.500 -0.122 0.000 0.767 59 K HN 0.272 nan 8.250 nan 0.000 0.475 60 R N 0.242 120.614 120.500 -0.213 0.000 2.276 60 R HA 0.182 4.522 4.340 -0.000 0.000 0.196 60 R C 1.492 177.728 176.300 -0.107 0.000 0.961 60 R CA 0.433 56.425 56.100 -0.181 0.000 1.024 60 R CB 0.270 30.427 30.300 -0.238 0.000 0.940 60 R HN 0.178 nan 8.270 nan 0.000 0.480 61 I N 0.307 120.826 120.570 -0.084 0.000 3.783 61 I HA -0.045 4.125 4.170 -0.000 0.000 0.310 61 I C 1.201 177.310 176.117 -0.013 0.000 1.274 61 I CA 0.217 61.477 61.300 -0.067 0.000 1.294 61 I CB 0.185 38.126 38.000 -0.099 0.000 1.051 61 I HN -0.026 nan 8.210 nan 0.000 0.435 62 Q N 1.248 121.046 119.800 -0.004 0.000 2.466 62 Q HA -0.050 4.290 4.340 -0.000 0.000 0.210 62 Q C 1.611 177.606 176.000 -0.009 0.000 0.961 62 Q CA 0.717 56.527 55.803 0.011 0.000 0.953 62 Q CB 0.142 28.879 28.738 -0.002 0.000 1.011 62 Q HN 0.524 nan 8.270 nan 0.000 0.516 63 K N -1.541 118.844 120.400 -0.025 0.000 2.403 63 K HA 0.115 4.435 4.320 -0.000 0.000 0.199 63 K C 0.986 177.569 176.600 -0.027 0.000 1.199 63 K CA 0.903 57.174 56.287 -0.027 0.000 0.924 63 K CB 0.733 33.210 32.500 -0.038 0.000 1.137 63 K HN 0.144 nan 8.250 nan 0.000 0.510 64 G N 1.324 110.100 108.800 -0.039 0.000 2.475 64 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.209 64 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.209 64 G C -2.156 172.714 174.900 -0.050 0.000 1.127 64 G CA -0.028 45.045 45.100 -0.045 0.000 0.681 64 G HN 0.361 nan 8.290 nan 0.000 0.517 65 P HA 0.532 nan 4.420 nan 0.000 0.271 65 P C -0.672 176.604 177.300 -0.040 0.000 1.380 65 P CA 0.308 63.388 63.100 -0.033 0.000 0.992 65 P CB 1.026 32.713 31.700 -0.022 0.000 1.230 66 V N 4.828 124.713 119.914 -0.048 0.000 2.327 66 V HA 0.224 4.344 4.120 -0.000 0.000 0.272 66 V C 0.751 176.825 176.094 -0.035 0.000 1.019 66 V CA -0.884 61.386 62.300 -0.050 0.000 0.814 66 V CB 0.920 32.692 31.823 -0.085 0.000 1.040 66 V HN 0.418 nan 8.190 nan 0.000 0.440 67 R N 2.939 123.431 120.500 -0.013 0.000 2.734 67 R HA 0.457 4.797 4.340 -0.000 0.000 0.266 67 R C 1.448 177.748 176.300 0.000 0.000 1.044 67 R CA 1.566 57.664 56.100 -0.004 0.000 1.128 67 R CB 0.354 30.660 30.300 0.010 0.000 1.010 67 R HN 1.022 nan 8.270 nan 0.000 0.461 68 G N 2.604 111.403 108.800 -0.001 0.000 2.302 68 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 68 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 68 G C 0.196 175.089 174.900 -0.012 0.000 0.995 68 G CA 0.565 45.667 45.100 0.004 0.000 0.622 68 G HN 0.507 nan 8.290 nan 0.000 0.538 69 I N 1.487 122.038 120.570 -0.032 0.000 2.525 69 I HA 0.537 4.707 4.170 -0.000 0.000 0.301 69 I C 0.196 176.268 176.117 -0.075 0.000 0.992 69 I CA -0.389 60.876 61.300 -0.058 0.000 1.162 69 I CB 2.115 40.065 38.000 -0.083 0.000 1.332 69 I HN 0.283 nan 8.210 nan 0.000 0.458 70 S N 6.504 122.153 115.700 -0.084 0.000 2.659 70 S HA 0.572 5.042 4.470 -0.000 0.000 0.312 70 S C -0.648 173.891 174.600 -0.100 0.000 1.114 70 S CA -0.741 57.410 58.200 -0.081 0.000 1.063 70 S CB 1.086 64.251 63.200 -0.058 0.000 0.996 70 S HN 0.531 nan 8.310 nan 0.000 0.478 71 L N 3.350 124.504 121.223 -0.114 0.000 2.959 71 L HA 0.328 4.668 4.340 -0.000 0.000 0.236 71 L C 0.963 177.798 176.870 -0.058 0.000 1.296 71 L CA -0.645 54.124 54.840 -0.117 0.000 1.047 71 L CB -0.143 41.773 42.059 -0.237 0.000 1.395 71 L HN 0.663 nan 8.230 nan 0.000 0.492 72 K N 0.184 120.561 120.400 -0.039 0.000 2.326 72 K HA -0.222 4.098 4.320 -0.000 0.000 0.228 72 K C 1.785 178.379 176.600 -0.009 0.000 0.788 72 K CA 1.881 58.156 56.287 -0.020 0.000 0.984 72 K CB -0.716 31.777 32.500 -0.013 0.000 0.514 72 K HN 0.082 nan 8.250 nan 0.000 0.842 73 V N 1.531 121.444 119.914 -0.002 0.000 2.236 73 V HA -0.398 3.722 4.120 -0.000 0.000 0.255 73 V C 2.481 178.581 176.094 0.011 0.000 1.068 73 V CA 2.373 64.674 62.300 0.001 0.000 1.044 73 V CB -0.948 30.877 31.823 0.002 0.000 0.653 73 V HN 0.431 nan 8.190 nan 0.000 0.448 74 Q N -0.492 119.326 119.800 0.029 0.000 2.012 74 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 74 Q C 2.152 178.185 176.000 0.056 0.000 1.009 74 Q CA 2.491 58.334 55.803 0.067 0.000 0.866 74 Q CB -0.205 28.616 28.738 0.138 0.000 0.945 74 Q HN 0.778 nan 8.270 nan 0.000 0.414 75 E N -0.564 119.649 120.200 0.022 0.000 2.592 75 E HA 0.003 4.353 4.350 -0.000 0.000 0.184 75 E C 1.865 178.460 176.600 -0.008 0.000 1.056 75 E CA -0.146 56.257 56.400 0.006 0.000 1.151 75 E CB 0.105 29.790 29.700 -0.026 0.000 1.435 75 E HN 0.206 nan 8.360 nan 0.000 0.496 76 E N 1.469 121.654 120.200 -0.025 0.000 2.217 76 E HA -0.328 4.022 4.350 -0.000 0.000 0.219 76 E C 1.908 178.506 176.600 -0.004 0.000 1.070 76 E CA 1.939 58.329 56.400 -0.017 0.000 0.889 76 E CB -0.199 29.486 29.700 -0.023 0.000 0.768 76 E HN 0.304 nan 8.360 nan 0.000 0.465 77 E N -0.017 120.178 120.200 -0.007 0.000 2.076 77 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 77 E C 2.062 178.652 176.600 -0.017 0.000 0.979 77 E CA 0.196 56.588 56.400 -0.012 0.000 0.807 77 E CB -0.058 29.631 29.700 -0.017 0.000 0.761 77 E HN 0.167 nan 8.360 nan 0.000 0.454 78 R N 0.897 121.391 120.500 -0.010 0.000 2.355 78 R HA -0.141 4.199 4.340 -0.000 0.000 0.219 78 R C 1.861 178.161 176.300 -0.001 0.000 1.107 78 R CA 0.694 56.789 56.100 -0.009 0.000 1.021 78 R CB -0.019 30.282 30.300 0.002 0.000 0.852 78 R HN 0.105 nan 8.270 nan 0.000 0.475 79 E N 0.999 121.204 120.200 0.008 0.000 2.076 79 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 79 E C 1.750 178.383 176.600 0.055 0.000 0.979 79 E CA 1.126 57.542 56.400 0.028 0.000 0.807 79 E CB 0.179 29.895 29.700 0.026 0.000 0.761 79 E HN 0.139 nan 8.360 nan 0.000 0.454 80 R N -0.069 120.455 120.500 0.041 0.000 2.092 80 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 80 R C 2.383 178.618 176.300 -0.108 0.000 1.119 80 R CA 1.217 57.349 56.100 0.053 0.000 0.970 80 R CB -0.225 30.046 30.300 -0.049 0.000 0.864 80 R HN 0.104 nan 8.270 nan 0.000 0.440 81 R N 0.521 120.952 120.500 -0.116 0.000 2.249 81 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 81 R C 0.647 176.924 176.300 -0.038 0.000 1.121 81 R CA 0.798 56.824 56.100 -0.123 0.000 0.997 81 R CB -0.082 30.171 30.300 -0.079 0.000 0.867 81 R HN 0.174 nan 8.270 nan 0.000 0.465 82 L N 1.971 123.208 121.223 0.024 0.000 2.825 82 L HA 0.198 4.538 4.340 -0.000 0.000 0.236 82 L C -0.478 176.459 176.870 0.111 0.000 1.301 82 L CA -0.262 54.611 54.840 0.055 0.000 0.977 82 L CB 0.499 42.578 42.059 0.034 0.000 1.300 82 L HN 0.173 nan 8.230 nan 0.000 0.486 83 D N -1.427 119.099 120.400 0.210 0.000 4.559 83 D HA -0.084 4.556 4.640 -0.000 0.000 0.212 83 D C -0.615 175.887 176.300 0.336 0.000 1.399 83 D CA -0.228 53.909 54.000 0.229 0.000 0.822 83 D CB -0.630 40.268 40.800 0.163 0.000 1.402 83 D HN 0.120 nan 8.370 nan 0.000 0.901 84 Y N 0.041 120.340 120.300 -0.002 0.000 2.768 84 Y HA 0.272 4.822 4.550 -0.000 0.000 0.249 84 Y C 0.185 176.084 175.900 -0.001 0.000 1.146 84 Y CA -0.496 57.603 58.100 -0.002 0.000 1.171 84 Y CB 1.309 39.768 38.460 -0.002 0.000 1.249 84 Y HN -0.013 nan 8.280 nan 0.000 0.567 85 V N 4.380 124.367 119.914 0.122 0.000 2.277 85 V HA 0.392 4.512 4.120 -0.000 0.000 0.269 85 V C -1.573 174.544 176.094 0.037 0.000 1.036 85 V CA -1.094 61.248 62.300 0.071 0.000 0.821 85 V CB 0.071 31.927 31.823 0.055 0.000 1.052 85 V HN 0.196 nan 8.190 nan 0.000 0.462 86 P HA 0.699 nan 4.420 nan 0.000 0.292 86 P C -0.230 177.077 177.300 0.012 0.000 1.304 86 P CA -0.419 62.688 63.100 0.010 0.000 0.848 86 P CB 3.269 34.969 31.700 0.001 0.000 1.260 87 E N -1.061 119.143 120.200 0.006 0.000 2.684 87 E HA 0.171 4.521 4.350 -0.000 0.000 0.204 87 E C -0.396 176.207 176.600 0.004 0.000 0.900 87 E CA 0.734 57.138 56.400 0.006 0.000 1.481 87 E CB 0.518 30.222 29.700 0.006 0.000 1.468 87 E HN 0.185 nan 8.360 nan 0.000 0.778 88 K N 1.281 121.682 120.400 0.001 0.000 2.687 88 K HA 0.259 4.579 4.320 -0.000 0.000 0.249 88 K C -1.158 175.441 176.600 -0.002 0.000 0.994 88 K CA -0.265 56.022 56.287 0.000 0.000 0.913 88 K CB 1.488 33.989 32.500 0.001 0.000 1.202 88 K HN 0.225 nan 8.250 nan 0.000 0.460 89 S N 2.766 118.464 115.700 -0.003 0.000 3.116 89 S HA -0.091 4.379 4.470 -0.000 0.000 0.367 89 S C 1.557 176.153 174.600 -0.006 0.000 1.202 89 S CA -0.046 58.151 58.200 -0.006 0.000 1.018 89 S CB -0.300 62.897 63.200 -0.005 0.000 0.726 89 S HN 0.565 nan 8.310 nan 0.000 0.506 90 I N 2.420 122.985 120.570 -0.009 0.000 2.908 90 I HA -0.134 4.036 4.170 -0.000 0.000 0.271 90 I C 0.871 176.984 176.117 -0.007 0.000 1.275 90 I CA 0.796 62.091 61.300 -0.008 0.000 1.446 90 I CB -1.062 36.931 38.000 -0.011 0.000 1.092 90 I HN 0.704 nan 8.210 nan 0.000 0.482 91 I N -1.835 118.731 120.570 -0.006 0.000 2.330 91 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 91 I C -0.542 175.574 176.117 -0.002 0.000 1.001 91 I CA -0.531 60.766 61.300 -0.004 0.000 1.193 91 I CB 1.176 39.173 38.000 -0.005 0.000 1.345 91 I HN -0.169 nan 8.210 nan 0.000 0.461 92 D N 7.106 127.506 120.400 -0.000 0.000 2.468 92 D HA 0.311 4.951 4.640 -0.000 0.000 0.218 92 D C 1.389 177.691 176.300 0.003 0.000 1.155 92 D CA -0.176 53.825 54.000 0.001 0.000 0.924 92 D CB 1.082 41.883 40.800 0.001 0.000 1.029 92 D HN 0.621 nan 8.370 nan 0.000 0.515 93 I N 1.557 122.130 120.570 0.004 0.000 2.423 93 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 93 I C 1.987 178.108 176.117 0.007 0.000 1.151 93 I CA 0.608 61.912 61.300 0.006 0.000 1.421 93 I CB -0.096 37.907 38.000 0.006 0.000 1.079 93 I HN 0.253 nan 8.210 nan 0.000 0.431 94 E N 1.865 122.069 120.200 0.005 0.000 1.984 94 E HA -0.132 4.218 4.350 -0.000 0.000 0.203 94 E C 1.114 177.718 176.600 0.006 0.000 0.998 94 E CA 1.069 57.472 56.400 0.005 0.000 0.865 94 E CB -0.331 29.371 29.700 0.004 0.000 0.806 94 E HN 0.351 nan 8.360 nan 0.000 0.504 95 K N 1.181 121.583 120.400 0.005 0.000 2.201 95 K HA 0.340 4.660 4.320 -0.000 0.000 0.278 95 K C -0.903 175.701 176.600 0.005 0.000 1.027 95 K CA -0.194 56.096 56.287 0.005 0.000 0.909 95 K CB 0.947 33.450 32.500 0.004 0.000 1.062 95 K HN -0.109 nan 8.250 nan 0.000 0.465 96 V N 2.023 121.941 119.914 0.007 0.000 3.102 96 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 96 V C -0.565 175.533 176.094 0.007 0.000 1.135 96 V CA -0.972 61.332 62.300 0.007 0.000 1.022 96 V CB 2.293 34.122 31.823 0.010 0.000 1.056 96 V HN 0.889 nan 8.190 nan 0.000 0.436 97 T N 2.692 117.249 114.554 0.005 0.000 2.885 97 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 97 T C -0.634 174.068 174.700 0.005 0.000 1.019 97 T CA -0.307 61.796 62.100 0.005 0.000 1.010 97 T CB 1.639 70.508 68.868 0.002 0.000 1.022 97 T HN 0.447 nan 8.240 nan 0.000 0.466 98 I N 2.272 122.845 120.570 0.005 0.000 2.730 98 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 98 I C -0.337 175.782 176.117 0.003 0.000 1.089 98 I CA -1.021 60.282 61.300 0.005 0.000 1.041 98 I CB 2.190 40.196 38.000 0.009 0.000 1.235 98 I HN 0.738 nan 8.210 nan 0.000 0.423 99 D N 3.618 124.019 120.400 0.002 0.000 2.569 99 D HA 0.248 4.888 4.640 -0.000 0.000 0.266 99 D C 0.268 176.569 176.300 0.001 0.000 1.164 99 D CA -0.569 53.432 54.000 0.001 0.000 1.071 99 D CB 0.563 41.362 40.800 -0.001 0.000 1.183 99 D HN 0.482 nan 8.370 nan 0.000 0.613 100 N N 1.050 119.750 118.700 0.001 0.000 2.002 100 N HA -0.253 4.487 4.740 -0.000 0.000 0.199 100 N C 1.241 176.751 175.510 0.001 0.000 1.060 100 N CA 1.441 54.491 53.050 0.001 0.000 0.867 100 N CB -0.772 37.716 38.487 0.000 0.000 1.069 100 N HN 0.511 nan 8.380 nan 0.000 0.430 101 E N 0.775 120.974 120.200 -0.001 0.000 2.068 101 E HA -0.193 4.157 4.350 -0.000 0.000 0.207 101 E C 2.150 178.747 176.600 -0.004 0.000 1.032 101 E CA 1.829 58.227 56.400 -0.003 0.000 0.839 101 E CB -1.244 28.453 29.700 -0.005 0.000 0.758 101 E HN 0.490 nan 8.360 nan 0.000 0.457 102 T N 1.571 116.123 114.554 -0.004 0.000 2.635 102 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 102 T C 1.929 176.628 174.700 -0.001 0.000 1.040 102 T CA 1.977 64.073 62.100 -0.006 0.000 1.156 102 T CB -0.214 68.652 68.868 -0.004 0.000 0.863 102 T HN 0.184 nan 8.240 nan 0.000 0.430 103 K N 0.516 120.918 120.400 0.004 0.000 2.147 103 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 103 K C 2.394 179.000 176.600 0.010 0.000 1.049 103 K CA 0.985 57.278 56.287 0.010 0.000 0.936 103 K CB 0.032 32.538 32.500 0.011 0.000 0.722 103 K HN 0.193 nan 8.250 nan 0.000 0.446 104 E N 0.531 120.734 120.200 0.005 0.000 2.110 104 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 104 E C 1.824 178.426 176.600 0.002 0.000 0.988 104 E CA 1.050 57.452 56.400 0.004 0.000 0.804 104 E CB -0.085 29.616 29.700 0.001 0.000 0.745 104 E HN 0.404 nan 8.360 nan 0.000 0.458 105 M N 0.291 119.888 119.600 -0.004 0.000 2.200 105 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 105 M C 2.083 178.375 176.300 -0.013 0.000 1.066 105 M CA 1.007 56.298 55.300 -0.014 0.000 1.127 105 M CB -0.141 32.444 32.600 -0.026 0.000 1.379 105 M HN 0.045 nan 8.290 nan 0.000 0.420 106 L N 0.137 121.359 121.223 -0.001 0.000 2.093 106 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 106 L C 2.371 179.276 176.870 0.060 0.000 1.085 106 L CA 1.116 55.971 54.840 0.024 0.000 0.755 106 L CB -0.664 41.418 42.059 0.039 0.000 0.904 106 L HN 0.249 nan 8.230 nan 0.000 0.435 107 K N -0.158 120.268 120.400 0.042 0.000 2.283 107 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 107 K C 2.009 178.635 176.600 0.045 0.000 1.048 107 K CA 0.648 56.962 56.287 0.044 0.000 0.948 107 K CB 0.110 32.626 32.500 0.028 0.000 0.742 107 K HN 0.221 nan 8.250 nan 0.000 0.458 108 K N 0.724 121.144 120.400 0.034 0.000 2.067 108 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 108 K C 2.035 178.663 176.600 0.047 0.000 1.048 108 K CA 0.541 56.845 56.287 0.028 0.000 0.954 108 K CB -0.375 32.131 32.500 0.010 0.000 0.737 108 K HN 0.040 nan 8.250 nan 0.000 0.444 109 L N 0.583 121.834 121.223 0.046 0.000 2.265 109 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 109 L C 1.209 178.238 176.870 0.264 0.000 1.117 109 L CA 2.073 56.955 54.840 0.070 0.000 0.782 109 L CB -0.454 41.544 42.059 -0.102 0.000 0.914 109 L HN 0.583 nan 8.230 nan 0.000 0.441 110 G N -2.829 106.097 108.800 0.211 0.000 2.217 110 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.246 110 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.246 110 G C 0.690 175.704 174.900 0.190 0.000 0.990 110 G CA 0.374 45.578 45.100 0.174 0.000 0.627 110 G HN 0.326 nan 8.290 nan 0.000 0.522 111 Y N 2.117 122.416 120.300 -0.001 0.000 2.578 111 Y HA 0.098 4.648 4.550 -0.000 0.000 0.297 111 Y C 2.689 178.589 175.900 -0.001 0.000 1.176 111 Y CA 1.049 59.148 58.100 -0.001 0.000 1.315 111 Y CB -0.495 37.964 38.460 -0.001 0.000 1.031 111 Y HN 0.748 nan 8.280 nan 0.000 0.524 112 Q N 0.600 120.487 119.800 0.146 0.000 2.191 112 Q HA -0.290 4.050 4.340 -0.000 0.000 0.219 112 Q C -0.382 175.653 176.000 0.059 0.000 1.044 112 Q CA 2.212 58.063 55.803 0.080 0.000 0.933 112 Q CB -0.532 28.236 28.738 0.051 0.000 1.049 112 Q HN 0.264 nan 8.270 nan 0.000 0.424 113 N N 0.265 118.991 118.700 0.043 0.000 2.500 113 N HA 0.472 5.212 4.740 -0.000 0.000 0.291 113 N C -0.833 174.685 175.510 0.013 0.000 1.092 113 N CA -0.247 52.819 53.050 0.027 0.000 0.890 113 N CB 1.827 40.323 38.487 0.015 0.000 1.466 113 N HN 0.358 nan 8.380 nan 0.000 0.507 114 I N -0.841 119.741 120.570 0.019 0.000 3.784 114 I HA 0.519 4.689 4.170 -0.000 0.000 0.282 114 I C -1.851 174.273 176.117 0.011 0.000 1.135 114 I CA -2.102 59.203 61.300 0.007 0.000 1.237 114 I CB 0.084 38.090 38.000 0.010 0.000 1.324 114 I HN 0.034 nan 8.210 nan 0.000 0.437 115 P HA 0.199 nan 4.420 nan 0.000 0.277 115 P C -0.583 176.725 177.300 0.014 0.000 1.617 115 P CA 0.275 63.381 63.100 0.010 0.000 0.829 115 P CB -0.634 31.070 31.700 0.008 0.000 1.774 116 G N 0.243 109.053 108.800 0.017 0.000 2.744 116 G HA2 0.470 4.430 3.960 -0.000 0.000 0.286 116 G HA3 0.470 4.430 3.960 -0.000 0.000 0.286 116 G C -1.134 173.774 174.900 0.015 0.000 1.497 116 G CA -0.429 44.681 45.100 0.017 0.000 1.070 116 G HN 0.095 nan 8.290 nan 0.000 0.539 117 L N 2.125 123.354 121.223 0.010 0.000 2.326 117 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 117 L C 0.281 177.156 176.870 0.008 0.000 1.092 117 L CA -0.904 53.942 54.840 0.009 0.000 0.810 117 L CB 1.687 43.749 42.059 0.006 0.000 1.153 117 L HN 0.167 nan 8.230 nan 0.000 0.439 118 V N 1.689 121.608 119.914 0.008 0.000 2.644 118 V HA 0.393 4.513 4.120 -0.000 0.000 0.295 118 V C 0.164 176.261 176.094 0.005 0.000 1.053 118 V CA -0.496 61.809 62.300 0.007 0.000 0.987 118 V CB 1.656 33.484 31.823 0.008 0.000 1.006 118 V HN 0.897 nan 8.190 nan 0.000 0.472 119 S N 2.402 118.105 115.700 0.004 0.000 2.561 119 S HA 0.858 5.328 4.470 -0.000 0.000 0.303 119 S C -0.381 174.221 174.600 0.003 0.000 1.110 119 S CA -0.526 57.675 58.200 0.003 0.000 1.034 119 S CB 1.710 64.911 63.200 0.002 0.000 1.010 119 S HN 1.181 nan 8.310 nan 0.000 0.482 120 A N 2.425 125.246 122.820 0.002 0.000 2.279 120 A HA 0.872 5.192 4.320 -0.000 0.000 0.303 120 A C 0.280 177.865 177.584 0.001 0.000 1.108 120 A CA -0.643 51.395 52.037 0.002 0.000 0.830 120 A CB 0.628 19.629 19.000 0.002 0.000 1.106 120 A HN 1.636 nan 8.150 nan 0.000 0.493 121 S N 0.014 115.714 115.700 0.001 0.000 2.547 121 S HA 0.778 5.248 4.470 -0.000 0.000 0.281 121 S C -0.275 174.325 174.600 0.000 0.000 1.118 121 S CA -0.085 58.115 58.200 0.001 0.000 0.947 121 S CB 1.395 64.595 63.200 0.000 0.000 1.053 121 S HN 1.772 nan 8.310 nan 0.000 0.482 122 A N 0.000 122.820 122.820 0.000 0.000 2.254 122 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 122 A CA 0.000 52.037 52.037 0.000 0.000 0.836 122 A CB 0.000 19.000 19.000 0.000 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486