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 3l7q_1_I DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 K N 4.492 124.846 120.400 -0.077 0.000 2.123 3 K HA 0.547 4.867 4.320 -0.001 0.000 0.259 3 K C -0.112 176.361 176.600 -0.211 0.000 0.960 3 K CA -0.777 55.432 56.287 -0.130 0.000 0.872 3 K CB 1.326 33.715 32.500 -0.186 0.000 1.079 3 K HN 0.470 nan 8.250 nan 0.000 0.440 4 I N 3.263 123.730 120.570 -0.173 0.000 2.623 4 I HA 0.161 4.331 4.170 -0.001 0.000 0.275 4 I C -0.661 175.442 176.117 -0.024 0.000 1.108 4 I CA -0.412 60.819 61.300 -0.115 0.000 1.120 4 I CB 0.190 38.173 38.000 -0.029 0.000 1.249 4 I HN 0.529 nan 8.210 nan 0.000 0.500 5 H N 2.694 121.746 119.070 -0.030 0.000 2.690 5 H HA 0.344 4.899 4.556 -0.001 0.000 0.289 5 H C 0.414 175.726 175.328 -0.026 0.000 1.089 5 H CA -0.344 55.682 56.048 -0.037 0.000 1.299 5 H CB 1.384 31.124 29.762 -0.036 0.000 1.405 5 H HN 0.355 nan 8.280 nan 0.000 0.463 6 T N 1.766 116.369 114.554 0.083 0.000 2.797 6 T HA 0.039 4.388 4.350 -0.001 0.000 0.279 6 T C 0.786 175.507 174.700 0.035 0.000 0.991 6 T CA -0.898 61.227 62.100 0.043 0.000 0.979 6 T CB 0.961 69.842 68.868 0.022 0.000 0.943 6 T HN 0.538 nan 8.240 nan 0.000 0.444 7 D N 3.253 123.670 120.400 0.028 0.000 2.264 7 D HA -0.028 4.612 4.640 -0.001 0.000 0.208 7 D C 1.260 177.572 176.300 0.021 0.000 0.966 7 D CA 0.890 54.903 54.000 0.021 0.000 0.864 7 D CB 0.334 41.145 40.800 0.018 0.000 0.933 7 D HN 0.590 nan 8.370 nan 0.000 0.499 8 K N 0.059 120.472 120.400 0.021 0.000 2.437 8 K HA 0.325 4.644 4.320 -0.001 0.000 0.198 8 K C 0.040 176.658 176.600 0.031 0.000 1.024 8 K CA -0.190 56.111 56.287 0.023 0.000 1.148 8 K CB 0.777 33.288 32.500 0.018 0.000 0.860 8 K HN 0.010 nan 8.250 nan 0.000 0.515 9 A N 1.355 124.195 122.820 0.034 0.000 2.527 9 A HA 0.574 4.893 4.320 -0.001 0.000 0.293 9 A C -2.852 174.757 177.584 0.043 0.000 1.117 9 A CA -1.662 50.403 52.037 0.046 0.000 0.723 9 A CB 1.179 20.211 19.000 0.054 0.000 1.313 9 A HN -0.139 nan 8.150 nan 0.000 0.411 10 P HA 0.363 nan 4.420 nan 0.000 0.268 10 P C 0.451 177.775 177.300 0.041 0.000 1.204 10 P CA 0.493 63.626 63.100 0.054 0.000 0.768 10 P CB 0.756 32.503 31.700 0.077 0.000 0.842 11 A N 3.310 126.143 122.820 0.021 0.000 2.411 11 A HA 0.300 4.619 4.320 -0.001 0.000 0.310 11 A C 0.617 178.162 177.584 -0.066 0.000 1.226 11 A CA 0.997 53.021 52.037 -0.022 0.000 0.982 11 A CB -0.813 18.176 19.000 -0.019 0.000 1.131 11 A HN 0.541 nan 8.150 nan 0.000 0.534 12 A N -0.297 122.424 122.820 -0.164 0.000 3.258 12 A HA 0.521 4.841 4.320 -0.001 0.000 0.318 12 A C -0.125 177.359 177.584 -0.167 0.000 0.990 12 A CA -0.449 51.351 52.037 -0.395 0.000 0.885 12 A CB -0.013 18.621 19.000 -0.610 0.000 1.090 12 A HN 0.548 nan 8.150 nan 0.000 0.479 13 I N 1.819 122.426 120.570 0.062 0.000 2.598 13 I HA 0.345 4.514 4.170 -0.001 0.000 0.284 13 I C 1.220 177.485 176.117 0.247 0.000 1.140 13 I CA 2.043 63.416 61.300 0.122 0.000 1.420 13 I CB -0.073 37.989 38.000 0.104 0.000 1.387 13 I HN 0.911 nan 8.210 nan 0.000 0.553 14 G N 8.993 117.883 108.800 0.150 0.000 2.512 14 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.210 14 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.210 14 G C -2.534 172.475 174.900 0.181 0.000 1.295 14 G CA -0.578 44.620 45.100 0.164 0.000 0.934 14 G HN 0.495 nan 8.290 nan 0.000 0.554 15 P HA 0.472 nan 4.420 nan 0.000 0.215 15 P C -0.940 176.505 177.300 0.241 0.000 1.872 15 P CA -0.041 63.152 63.100 0.156 0.000 0.996 15 P CB -0.637 31.118 31.700 0.091 0.000 1.772 16 Y N -1.167 119.145 120.300 0.021 0.000 2.609 16 Y HA 0.670 5.220 4.550 -0.001 0.000 0.336 16 Y C -1.147 174.783 175.900 0.050 0.000 1.129 16 Y CA -1.677 56.444 58.100 0.035 0.000 1.040 16 Y CB 1.074 39.556 38.460 0.035 0.000 1.310 16 Y HN -0.104 nan 8.280 nan 0.000 0.460 17 V N 0.401 120.251 119.914 -0.106 0.000 2.881 17 V HA 0.446 4.566 4.120 -0.001 0.000 0.316 17 V C 0.584 176.594 176.094 -0.139 0.000 1.070 17 V CA -0.824 61.382 62.300 -0.157 0.000 0.976 17 V CB 1.794 33.635 31.823 0.030 0.000 1.038 17 V HN 1.075 nan 8.190 nan 0.000 0.446 18 Q N 1.601 121.340 119.800 -0.103 0.000 2.226 18 Q HA 0.252 4.591 4.340 -0.001 0.000 0.204 18 Q C 0.896 176.942 176.000 0.077 0.000 0.975 18 Q CA 1.492 57.297 55.803 0.002 0.000 0.866 18 Q CB 0.155 28.902 28.738 0.016 0.000 0.915 18 Q HN 1.089 nan 8.270 nan 0.000 0.440 19 G N -0.037 108.806 108.800 0.071 0.000 2.768 19 G HA2 0.464 4.424 3.960 -0.001 0.000 0.297 19 G HA3 0.464 4.424 3.960 -0.001 0.000 0.297 19 G C -1.969 172.982 174.900 0.085 0.000 1.430 19 G CA -0.691 44.464 45.100 0.091 0.000 1.030 19 G HN -0.110 nan 8.290 nan 0.000 0.553 20 K N 1.188 121.666 120.400 0.130 0.000 2.375 20 K HA 0.790 5.110 4.320 -0.001 0.000 0.249 20 K C -1.054 175.639 176.600 0.156 0.000 0.942 20 K CA -0.736 55.620 56.287 0.115 0.000 0.806 20 K CB 2.063 34.627 32.500 0.106 0.000 1.227 20 K HN 0.370 nan 8.250 nan 0.000 0.430 21 I N 2.982 123.614 120.570 0.103 0.000 2.493 21 I HA 0.442 4.611 4.170 -0.001 0.000 0.298 21 I C -1.256 174.926 176.117 0.109 0.000 0.998 21 I CA -0.821 60.539 61.300 0.099 0.000 1.137 21 I CB 2.062 40.081 38.000 0.032 0.000 1.310 21 I HN 0.343 nan 8.210 nan 0.000 0.445 22 V N 6.994 126.992 119.914 0.140 0.000 2.612 22 V HA 0.770 4.889 4.120 -0.001 0.000 0.301 22 V C 0.348 176.495 176.094 0.088 0.000 1.059 22 V CA 0.577 62.944 62.300 0.112 0.000 0.886 22 V CB 0.788 32.694 31.823 0.137 0.000 1.007 22 V HN 1.049 nan 8.190 nan 0.000 0.426 23 G N 6.408 115.237 108.800 0.048 0.000 2.622 23 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.307 23 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.307 23 G C 0.795 175.698 174.900 0.005 0.000 1.226 23 G CA 0.853 45.968 45.100 0.025 0.000 0.997 23 G HN 0.946 nan 8.290 nan 0.000 0.551 24 N N 0.895 119.592 118.700 -0.006 0.000 2.461 24 N HA 0.171 4.910 4.740 -0.001 0.000 0.188 24 N C 0.395 175.871 175.510 -0.058 0.000 1.134 24 N CA 0.434 53.464 53.050 -0.034 0.000 0.878 24 N CB -0.203 38.262 38.487 -0.037 0.000 0.972 24 N HN 0.436 nan 8.380 nan 0.000 0.456 25 L N 1.080 122.274 121.223 -0.048 0.000 2.322 25 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 25 L C -0.533 176.251 176.870 -0.144 0.000 1.014 25 L CA -0.942 53.811 54.840 -0.144 0.000 0.815 25 L CB 2.129 44.067 42.059 -0.202 0.000 1.247 25 L HN -0.132 nan 8.230 nan 0.000 0.421 26 L N 3.060 124.153 121.223 -0.215 0.000 2.289 26 L HA 0.520 4.860 4.340 -0.001 0.000 0.285 26 L C -1.235 175.442 176.870 -0.321 0.000 1.049 26 L CA 0.374 55.126 54.840 -0.147 0.000 0.804 26 L CB 0.811 42.819 42.059 -0.085 0.000 1.195 26 L HN 0.236 nan 8.230 nan 0.000 0.428 27 F N 4.813 124.786 119.950 0.037 0.000 2.347 27 F HA 0.648 5.174 4.527 -0.001 0.000 0.366 27 F C 0.524 176.363 175.800 0.066 0.000 1.107 27 F CA -0.468 57.565 58.000 0.054 0.000 1.058 27 F CB 1.406 40.438 39.000 0.054 0.000 1.236 27 F HN 0.645 nan 8.300 nan 0.000 0.456 28 A N 2.761 125.701 122.820 0.201 0.000 2.328 28 A HA 0.547 4.866 4.320 -0.001 0.000 0.284 28 A C 0.373 178.086 177.584 0.216 0.000 1.160 28 A CA -0.483 51.660 52.037 0.177 0.000 0.818 28 A CB 0.193 19.275 19.000 0.136 0.000 1.087 28 A HN 0.661 nan 8.150 nan 0.000 0.504 29 S N 1.183 117.013 115.700 0.217 0.000 2.554 29 S HA 0.241 4.711 4.470 -0.001 0.000 0.290 29 S C 1.124 175.859 174.600 0.226 0.000 1.309 29 S CA 0.462 58.809 58.200 0.245 0.000 1.047 29 S CB 0.333 63.728 63.200 0.324 0.000 0.828 29 S HN 1.207 nan 8.310 nan 0.000 0.509 30 G N 2.284 111.219 108.800 0.225 0.000 2.265 30 G HA2 0.161 4.120 3.960 -0.001 0.000 0.240 30 G HA3 0.161 4.120 3.960 -0.001 0.000 0.240 30 G C -0.335 174.688 174.900 0.206 0.000 1.270 30 G CA -0.326 44.911 45.100 0.229 0.000 0.901 30 G HN 0.513 nan 8.290 nan 0.000 0.507 31 Q N 0.417 120.336 119.800 0.199 0.000 2.290 31 Q HA 0.434 4.774 4.340 -0.001 0.000 0.259 31 Q C 0.115 176.216 176.000 0.168 0.000 0.941 31 Q CA -0.559 55.353 55.803 0.181 0.000 0.912 31 Q CB 1.865 30.711 28.738 0.180 0.000 1.244 31 Q HN 0.525 nan 8.270 nan 0.000 0.441 32 V N 0.150 120.150 119.914 0.144 0.000 2.715 32 V HA 0.586 4.705 4.120 -0.001 0.000 0.310 32 V C -2.320 173.839 176.094 0.108 0.000 1.054 32 V CA -2.611 59.762 62.300 0.122 0.000 0.928 32 V CB 1.678 33.561 31.823 0.099 0.000 1.007 32 V HN 0.564 nan 8.190 nan 0.000 0.437 33 P HA 0.242 nan 4.420 nan 0.000 0.252 33 P C -0.652 176.690 177.300 0.071 0.000 1.694 33 P CA 0.350 63.502 63.100 0.087 0.000 1.163 33 P CB -0.111 31.639 31.700 0.084 0.000 1.934 34 L N 0.464 121.731 121.223 0.073 0.000 2.330 34 L HA 0.376 4.715 4.340 -0.001 0.000 0.271 34 L C 0.942 177.845 176.870 0.056 0.000 1.013 34 L CA -1.060 53.817 54.840 0.062 0.000 0.816 34 L CB 1.851 43.950 42.059 0.067 0.000 1.287 34 L HN 0.033 nan 8.230 nan 0.000 0.435 35 S N 1.881 117.609 115.700 0.046 0.000 2.481 35 S HA 0.119 4.589 4.470 -0.001 0.000 0.282 35 S C -1.511 173.113 174.600 0.041 0.000 1.243 35 S CA -1.163 57.061 58.200 0.039 0.000 1.078 35 S CB 0.808 64.027 63.200 0.032 0.000 0.916 35 S HN 0.352 nan 8.310 nan 0.000 0.495 36 P HA -0.119 nan 4.420 nan 0.000 0.217 36 P C -0.114 177.205 177.300 0.031 0.000 1.151 36 P CA 1.266 64.389 63.100 0.038 0.000 0.849 36 P CB 0.222 31.942 31.700 0.033 0.000 0.787 37 E N -2.691 117.525 120.200 0.027 0.000 2.343 37 E HA 0.141 4.490 4.350 -0.001 0.000 0.288 37 E C -0.169 176.444 176.600 0.023 0.000 0.907 37 E CA 0.001 56.416 56.400 0.024 0.000 0.792 37 E CB 1.302 31.013 29.700 0.019 0.000 1.275 37 E HN -0.152 nan 8.360 nan 0.000 0.402 38 T N 0.333 114.901 114.554 0.024 0.000 3.054 38 T HA 0.274 4.623 4.350 -0.001 0.000 0.255 38 T C 1.185 175.900 174.700 0.025 0.000 1.035 38 T CA 1.055 63.168 62.100 0.022 0.000 0.941 38 T CB 0.193 69.072 68.868 0.019 0.000 1.026 38 T HN 0.754 nan 8.240 nan 0.000 0.533 39 G N 1.129 109.947 108.800 0.031 0.000 2.205 39 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.261 39 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.261 39 G C 0.066 174.987 174.900 0.034 0.000 0.980 39 G CA 0.140 45.261 45.100 0.036 0.000 0.632 39 G HN 0.644 nan 8.290 nan 0.000 0.533 40 Q N 0.204 120.022 119.800 0.030 0.000 2.392 40 Q HA 0.379 4.719 4.340 -0.001 0.000 0.262 40 Q C 0.893 176.913 176.000 0.032 0.000 1.003 40 Q CA -0.159 55.661 55.803 0.028 0.000 0.888 40 Q CB 1.405 30.157 28.738 0.023 0.000 1.260 40 Q HN 0.271 nan 8.270 nan 0.000 0.435 41 V N 4.018 123.951 119.914 0.031 0.000 2.529 41 V HA -0.017 4.103 4.120 -0.001 0.000 0.292 41 V C 0.399 176.513 176.094 0.033 0.000 1.028 41 V CA 0.229 62.550 62.300 0.035 0.000 1.074 41 V CB 0.204 32.046 31.823 0.032 0.000 0.958 41 V HN 0.473 nan 8.190 nan 0.000 0.481 42 I N 5.094 125.687 120.570 0.038 0.000 2.328 42 I HA 0.725 4.894 4.170 -0.001 0.000 0.287 42 I C 0.621 176.761 176.117 0.037 0.000 1.012 42 I CA 0.278 61.599 61.300 0.035 0.000 1.195 42 I CB 0.264 38.286 38.000 0.037 0.000 1.350 42 I HN 0.879 nan 8.210 nan 0.000 0.464 43 G N 4.589 113.408 108.800 0.032 0.000 2.570 43 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.686 43 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.686 43 G C -0.136 174.783 174.900 0.032 0.000 1.257 43 G CA -0.183 44.936 45.100 0.032 0.000 0.846 43 G HN 0.515 nan 8.290 nan 0.000 0.627 44 T N -0.436 114.136 114.554 0.030 0.000 3.176 44 T HA 0.325 4.674 4.350 -0.001 0.000 0.259 44 T C 1.603 176.322 174.700 0.032 0.000 0.978 44 T CA 1.604 63.721 62.100 0.028 0.000 1.050 44 T CB -0.184 68.697 68.868 0.022 0.000 1.136 44 T HN 1.614 nan 8.240 nan 0.000 0.465 45 T N 0.451 115.024 114.554 0.032 0.000 2.816 45 T HA 0.432 4.782 4.350 -0.001 0.000 0.282 45 T C 1.324 176.055 174.700 0.052 0.000 0.993 45 T CA -0.554 61.568 62.100 0.037 0.000 0.994 45 T CB 0.780 69.666 68.868 0.031 0.000 1.025 45 T HN 0.006 nan 8.240 nan 0.000 0.529 46 I N 0.848 121.457 120.570 0.065 0.000 2.252 46 I HA -0.018 4.152 4.170 -0.001 0.000 0.245 46 I C 2.323 178.503 176.117 0.107 0.000 1.102 46 I CA 1.533 62.892 61.300 0.099 0.000 1.385 46 I CB -0.637 37.436 38.000 0.122 0.000 1.064 46 I HN 0.871 nan 8.210 nan 0.000 0.414 47 E N 0.691 120.933 120.200 0.070 0.000 2.113 47 E HA -0.326 4.024 4.350 -0.001 0.000 0.210 47 E C 2.114 178.735 176.600 0.036 0.000 1.040 47 E CA 2.453 58.876 56.400 0.039 0.000 0.847 47 E CB -0.314 29.395 29.700 0.016 0.000 0.755 47 E HN 0.614 nan 8.360 nan 0.000 0.459 48 E N -0.158 120.065 120.200 0.038 0.000 2.216 48 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 48 E C 2.112 178.741 176.600 0.048 0.000 0.988 48 E CA 0.628 57.047 56.400 0.033 0.000 0.834 48 E CB 0.081 29.797 29.700 0.028 0.000 0.772 48 E HN 0.285 nan 8.360 nan 0.000 0.479 49 Q N -0.169 119.672 119.800 0.069 0.000 2.123 49 Q HA -0.056 4.283 4.340 -0.001 0.000 0.196 49 Q C 2.156 178.224 176.000 0.112 0.000 0.958 49 Q CA 1.313 57.165 55.803 0.083 0.000 0.841 49 Q CB 0.107 28.895 28.738 0.084 0.000 0.915 49 Q HN 0.225 nan 8.270 nan 0.000 0.455 50 T N 1.403 116.047 114.554 0.150 0.000 2.653 50 T HA -0.281 4.068 4.350 -0.001 0.000 0.268 50 T C 1.780 176.541 174.700 0.101 0.000 1.035 50 T CA 1.872 64.087 62.100 0.192 0.000 1.154 50 T CB -0.289 68.712 68.868 0.221 0.000 0.862 50 T HN 0.239 nan 8.240 nan 0.000 0.441 51 Q N 0.449 120.277 119.800 0.046 0.000 2.077 51 Q HA -0.199 4.140 4.340 -0.001 0.000 0.206 51 Q C 2.350 178.368 176.000 0.029 0.000 0.989 51 Q CA 1.772 57.579 55.803 0.007 0.000 0.853 51 Q CB -0.251 28.484 28.738 -0.006 0.000 0.907 51 Q HN 0.391 nan 8.270 nan 0.000 0.418 52 Q N -1.013 118.818 119.800 0.051 0.000 2.291 52 Q HA -0.069 4.270 4.340 -0.001 0.000 0.205 52 Q C 1.582 177.634 176.000 0.086 0.000 0.970 52 Q CA 1.125 56.965 55.803 0.061 0.000 0.876 52 Q CB 0.125 28.899 28.738 0.059 0.000 0.935 52 Q HN 0.318 nan 8.270 nan 0.000 0.455 53 V N -0.247 119.733 119.914 0.109 0.000 2.273 53 V HA -0.201 3.918 4.120 -0.001 0.000 0.242 53 V C 2.202 178.386 176.094 0.151 0.000 1.035 53 V CA 1.397 63.783 62.300 0.144 0.000 1.013 53 V CB -0.705 31.229 31.823 0.185 0.000 0.652 53 V HN 0.349 nan 8.190 nan 0.000 0.452 54 L N -0.086 121.209 121.223 0.120 0.000 2.054 54 L HA -0.348 3.992 4.340 -0.001 0.000 0.220 54 L C 2.673 179.630 176.870 0.145 0.000 1.081 54 L CA 2.068 56.946 54.840 0.063 0.000 0.780 54 L CB -0.790 41.187 42.059 -0.136 0.000 0.893 54 L HN 0.362 nan 8.230 nan 0.000 0.438 55 K N -0.597 119.860 120.400 0.096 0.000 2.057 55 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 55 K C 1.854 178.526 176.600 0.120 0.000 1.050 55 K CA 1.358 57.708 56.287 0.106 0.000 0.935 55 K CB -0.235 32.300 32.500 0.059 0.000 0.715 55 K HN 0.284 nan 8.250 nan 0.000 0.439 56 N N 1.145 119.914 118.700 0.115 0.000 2.270 56 N HA -0.032 4.707 4.740 -0.001 0.000 0.181 56 N C 1.743 177.320 175.510 0.113 0.000 1.016 56 N CA 0.746 53.858 53.050 0.104 0.000 0.870 56 N CB -0.073 38.477 38.487 0.105 0.000 0.979 56 N HN 0.125 nan 8.380 nan 0.000 0.431 57 I N -0.543 120.121 120.570 0.156 0.000 2.252 57 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 57 I C 2.317 178.468 176.117 0.057 0.000 1.102 57 I CA 0.802 62.193 61.300 0.150 0.000 1.385 57 I CB -0.243 37.915 38.000 0.264 0.000 1.064 57 I HN 0.097 nan 8.210 nan 0.000 0.414 58 S N 0.511 116.276 115.700 0.109 0.000 2.356 58 S HA -0.219 4.250 4.470 -0.001 0.000 0.223 58 S C 2.300 176.848 174.600 -0.086 0.000 1.032 58 S CA 1.442 59.600 58.200 -0.070 0.000 1.005 58 S CB -0.314 63.022 63.200 0.227 0.000 0.867 58 S HN 0.476 nan 8.310 nan 0.000 0.449 59 A N 1.403 124.223 122.820 -0.001 0.000 1.940 59 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 59 A C 2.086 179.655 177.584 -0.025 0.000 1.190 59 A CA 1.980 54.014 52.037 -0.006 0.000 0.647 59 A CB -0.842 18.171 19.000 0.021 0.000 0.821 59 A HN 0.668 nan 8.150 nan 0.000 0.457 60 I N -0.750 119.807 120.570 -0.021 0.000 2.480 60 I HA -0.153 4.016 4.170 -0.001 0.000 0.251 60 I C 2.278 178.365 176.117 -0.050 0.000 1.124 60 I CA 0.653 61.945 61.300 -0.014 0.000 1.444 60 I CB -0.363 37.651 38.000 0.023 0.000 1.098 60 I HN 0.295 nan 8.210 nan 0.000 0.428 61 L N 0.237 121.396 121.223 -0.107 0.000 2.012 61 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 61 L C 2.638 179.438 176.870 -0.116 0.000 1.073 61 L CA 1.582 56.334 54.840 -0.146 0.000 0.748 61 L CB -1.296 40.581 42.059 -0.303 0.000 0.891 61 L HN 0.224 nan 8.230 nan 0.000 0.431 62 T N -0.802 113.682 114.554 -0.117 0.000 2.720 62 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 62 T C 1.806 176.476 174.700 -0.051 0.000 1.037 62 T CA 1.864 63.918 62.100 -0.077 0.000 1.144 62 T CB -0.103 68.727 68.868 -0.062 0.000 0.864 62 T HN 0.303 nan 8.240 nan 0.000 0.444 63 E N 1.285 121.459 120.200 -0.043 0.000 2.046 63 E HA 0.169 4.518 4.350 -0.001 0.000 0.190 63 E C 1.065 177.642 176.600 -0.039 0.000 0.982 63 E CA 0.712 57.092 56.400 -0.034 0.000 0.800 63 E CB -0.371 29.315 29.700 -0.023 0.000 0.756 63 E HN 0.499 nan 8.360 nan 0.000 0.449 64 A N -0.107 122.688 122.820 -0.042 0.000 2.504 64 A HA 0.358 4.677 4.320 -0.001 0.000 0.242 64 A C 0.889 178.443 177.584 -0.051 0.000 1.100 64 A CA 0.450 52.459 52.037 -0.045 0.000 0.786 64 A CB -0.138 18.834 19.000 -0.046 0.000 1.050 64 A HN 0.374 nan 8.150 nan 0.000 0.512 65 G N -0.280 108.488 108.800 -0.054 0.000 3.286 65 G HA2 0.496 4.456 3.960 -0.001 0.000 0.303 65 G HA3 0.496 4.456 3.960 -0.001 0.000 0.303 65 G C -0.101 174.763 174.900 -0.060 0.000 0.974 65 G CA 0.659 45.726 45.100 -0.055 0.000 1.635 65 G HN 1.094 nan 8.290 nan 0.000 0.535 66 T N 0.336 114.860 114.554 -0.049 0.000 2.658 66 T HA 0.553 4.902 4.350 -0.001 0.000 0.306 66 T C -1.963 172.711 174.700 -0.044 0.000 1.544 66 T CA 0.050 62.142 62.100 -0.013 0.000 0.991 66 T CB 1.629 70.483 68.868 -0.023 0.000 1.774 66 T HN 0.630 nan 8.240 nan 0.000 0.479 67 D N -1.055 119.336 120.400 -0.016 0.000 2.779 67 D HA 0.355 4.994 4.640 -0.001 0.000 0.331 67 D C -0.093 176.130 176.300 -0.129 0.000 1.331 67 D CA -0.604 53.292 54.000 -0.174 0.000 0.866 67 D CB -0.454 40.305 40.800 -0.068 0.000 1.409 67 D HN 0.344 nan 8.370 nan 0.000 0.486 68 F N 0.078 120.050 119.950 0.037 0.000 2.407 68 F HA 0.127 4.653 4.527 -0.001 0.000 0.299 68 F C 1.489 177.389 175.800 0.166 0.000 1.097 68 F CA 0.693 58.787 58.000 0.157 0.000 1.422 68 F CB -0.397 38.600 39.000 -0.005 0.000 1.067 68 F HN 0.314 nan 8.300 nan 0.000 0.539 69 D N -1.598 118.857 120.400 0.091 0.000 2.183 69 D HA -0.115 4.524 4.640 -0.001 0.000 0.203 69 D C 1.064 177.246 176.300 -0.196 0.000 0.969 69 D CA 1.240 55.163 54.000 -0.128 0.000 0.842 69 D CB -0.357 40.242 40.800 -0.334 0.000 0.957 69 D HN 0.373 nan 8.370 nan 0.000 0.484 70 H N -0.680 118.409 119.070 0.031 0.000 2.610 70 H HA 0.287 4.842 4.556 -0.001 0.000 0.302 70 H C -0.496 174.824 175.328 -0.014 0.000 1.063 70 H CA -0.523 55.519 56.048 -0.010 0.000 1.159 70 H CB 0.273 30.015 29.762 -0.033 0.000 1.427 70 H HN -0.090 nan 8.280 nan 0.000 0.553 71 V N 1.010 120.973 119.914 0.083 0.000 2.427 71 V HA 0.008 4.127 4.120 -0.001 0.000 0.286 71 V C 0.744 176.832 176.094 -0.011 0.000 1.034 71 V CA -0.072 62.257 62.300 0.048 0.000 0.893 71 V CB 1.890 33.787 31.823 0.125 0.000 0.982 71 V HN 0.271 nan 8.190 nan 0.000 0.452 72 V N 4.317 124.218 119.914 -0.022 0.000 2.788 72 V HA 0.388 4.507 4.120 -0.001 0.000 0.241 72 V C 0.476 176.559 176.094 -0.020 0.000 1.083 72 V CA 0.995 63.280 62.300 -0.025 0.000 1.103 72 V CB 0.691 32.496 31.823 -0.031 0.000 0.800 72 V HN 0.794 nan 8.190 nan 0.000 0.476 73 K N 0.934 121.326 120.400 -0.012 0.000 2.501 73 K HA 0.542 4.861 4.320 -0.001 0.000 0.252 73 K C -0.726 175.895 176.600 0.036 0.000 0.934 73 K CA 0.178 56.472 56.287 0.012 0.000 0.797 73 K CB 1.974 34.489 32.500 0.026 0.000 1.270 73 K HN 0.395 nan 8.250 nan 0.000 0.431 74 T N -0.451 114.132 114.554 0.048 0.000 2.908 74 T HA 0.654 5.004 4.350 -0.001 0.000 0.290 74 T C -0.694 174.006 174.700 -0.000 0.000 1.034 74 T CA -0.691 61.455 62.100 0.076 0.000 1.010 74 T CB 1.613 70.594 68.868 0.189 0.000 1.068 74 T HN 0.390 nan 8.240 nan 0.000 0.481 75 T N 1.727 116.237 114.554 -0.073 0.000 2.812 75 T HA 0.488 4.837 4.350 -0.001 0.000 0.282 75 T C -0.641 173.784 174.700 -0.457 0.000 0.990 75 T CA -0.545 61.385 62.100 -0.283 0.000 0.960 75 T CB 0.437 69.087 68.868 -0.363 0.000 0.948 75 T HN 0.872 nan 8.240 nan 0.000 0.438 76 C N 4.541 123.577 119.300 -0.440 0.000 2.258 76 C HA 0.499 4.959 4.460 -0.001 0.000 0.321 76 C C -0.353 174.396 174.990 -0.402 0.000 1.168 76 C CA -1.145 57.659 59.018 -0.356 0.000 1.531 76 C CB -1.655 25.956 27.740 -0.214 0.000 2.095 76 C HN 0.777 nan 8.230 nan 0.000 0.449 77 F N 4.149 124.062 119.950 -0.062 0.000 2.375 77 F HA 0.469 4.995 4.527 -0.001 0.000 0.362 77 F C 0.244 175.971 175.800 -0.121 0.000 1.129 77 F CA -0.637 57.320 58.000 -0.072 0.000 1.154 77 F CB 0.103 39.085 39.000 -0.030 0.000 1.205 77 F HN 0.275 nan 8.300 nan 0.000 0.513 78 L N 2.338 123.559 121.223 -0.003 0.000 2.325 78 L HA 0.317 4.657 4.340 -0.001 0.000 0.279 78 L C 1.296 178.161 176.870 -0.008 0.000 1.054 78 L CA 0.053 54.847 54.840 -0.077 0.000 0.804 78 L CB 1.844 43.811 42.059 -0.154 0.000 1.200 78 L HN 0.651 nan 8.230 nan 0.000 0.436 79 S N -0.532 115.163 115.700 -0.008 0.000 2.562 79 S HA 0.084 4.554 4.470 -0.001 0.000 0.221 79 S C 0.199 174.797 174.600 -0.003 0.000 0.975 79 S CA 0.204 58.403 58.200 -0.001 0.000 0.918 79 S CB -0.208 62.994 63.200 0.004 0.000 0.772 79 S HN 0.692 nan 8.310 nan 0.000 0.531 80 D N -0.516 119.879 120.400 -0.007 0.000 2.613 80 D HA 0.353 4.993 4.640 -0.001 0.000 0.230 80 D C 0.265 176.571 176.300 0.009 0.000 1.365 80 D CA -0.557 53.444 54.000 0.002 0.000 0.976 80 D CB 0.774 41.581 40.800 0.012 0.000 1.415 80 D HN -0.080 nan 8.370 nan 0.000 0.589 81 I N 2.543 123.112 120.570 -0.000 0.000 2.502 81 I HA -0.185 3.984 4.170 -0.001 0.000 0.258 81 I C 1.344 177.497 176.117 0.060 0.000 1.172 81 I CA 1.400 62.702 61.300 0.003 0.000 1.430 81 I CB -0.088 37.885 38.000 -0.046 0.000 1.086 81 I HN 0.513 nan 8.210 nan 0.000 0.440 82 D N 0.120 120.553 120.400 0.055 0.000 2.219 82 D HA -0.154 4.486 4.640 -0.001 0.000 0.205 82 D C 1.465 177.833 176.300 0.112 0.000 0.970 82 D CA 0.881 54.927 54.000 0.077 0.000 0.851 82 D CB -0.220 40.608 40.800 0.048 0.000 0.943 82 D HN 0.345 nan 8.370 nan 0.000 0.488 83 D N 0.074 120.537 120.400 0.104 0.000 2.351 83 D HA -0.127 4.512 4.640 -0.001 0.000 0.216 83 D C 1.546 177.955 176.300 0.183 0.000 0.968 83 D CA 0.080 54.149 54.000 0.115 0.000 0.899 83 D CB -0.356 40.492 40.800 0.079 0.000 0.907 83 D HN 0.212 nan 8.370 nan 0.000 0.514 84 F N 1.021 121.008 119.950 0.061 0.000 2.102 84 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 84 F C 1.993 177.895 175.800 0.170 0.000 1.105 84 F CA 1.069 59.137 58.000 0.114 0.000 1.239 84 F CB -0.384 38.642 39.000 0.044 0.000 0.991 84 F HN -0.158 nan 8.300 nan 0.000 0.474 85 V N 2.163 122.090 119.914 0.021 0.000 2.214 85 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 85 V C -0.235 175.787 176.094 -0.119 0.000 1.051 85 V CA 2.498 64.735 62.300 -0.105 0.000 1.003 85 V CB -2.587 29.250 31.823 0.022 0.000 0.635 85 V HN 0.235 nan 8.190 nan 0.000 0.447 86 P HA -0.204 nan 4.420 nan 0.000 0.222 86 P C 1.594 178.888 177.300 -0.010 0.000 1.142 86 P CA 1.696 64.789 63.100 -0.012 0.000 0.788 86 P CB -0.158 31.562 31.700 0.033 0.000 0.767 87 F N 1.466 121.330 119.950 -0.143 0.000 2.179 87 F HA 0.026 4.553 4.527 -0.001 0.000 0.292 87 F C 1.993 177.692 175.800 -0.169 0.000 1.089 87 F CA 1.072 58.996 58.000 -0.126 0.000 1.295 87 F CB -1.075 37.856 39.000 -0.115 0.000 1.041 87 F HN -0.228 nan 8.300 nan 0.000 0.487 88 N N 0.847 119.209 118.700 -0.563 0.000 2.205 88 N HA -0.198 4.542 4.740 -0.001 0.000 0.186 88 N C 1.700 177.007 175.510 -0.338 0.000 1.015 88 N CA 1.725 54.414 53.050 -0.602 0.000 0.862 88 N CB -0.238 37.778 38.487 -0.785 0.000 0.986 88 N HN 0.537 nan 8.380 nan 0.000 0.429 89 E N -0.827 119.216 120.200 -0.261 0.000 2.047 89 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 89 E C 1.834 178.333 176.600 -0.168 0.000 0.987 89 E CA 1.285 57.584 56.400 -0.168 0.000 0.799 89 E CB 0.089 29.717 29.700 -0.119 0.000 0.752 89 E HN 0.144 nan 8.360 nan 0.000 0.449 90 V N 0.466 120.263 119.914 -0.196 0.000 2.548 90 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 90 V C 1.933 177.884 176.094 -0.238 0.000 1.055 90 V CA 1.440 63.629 62.300 -0.185 0.000 1.065 90 V CB -0.561 31.180 31.823 -0.137 0.000 0.681 90 V HN 0.303 nan 8.190 nan 0.000 0.462 91 Y N 2.059 122.054 120.300 -0.508 0.000 2.097 91 Y HA -0.280 4.269 4.550 -0.001 0.000 0.282 91 Y C 2.419 178.178 175.900 -0.236 0.000 1.152 91 Y CA 1.633 59.455 58.100 -0.463 0.000 1.136 91 Y CB -0.635 37.388 38.460 -0.730 0.000 0.975 91 Y HN 0.168 nan 8.280 nan 0.000 0.498 92 A N -0.943 121.825 122.820 -0.088 0.000 2.285 92 A HA -0.193 4.126 4.320 -0.001 0.000 0.214 92 A C 1.864 179.367 177.584 -0.135 0.000 1.188 92 A CA 1.990 53.996 52.037 -0.051 0.000 0.707 92 A CB -1.339 17.638 19.000 -0.038 0.000 0.771 92 A HN 0.622 nan 8.150 nan 0.000 0.488 93 T N -5.538 108.851 114.554 -0.276 0.000 3.129 93 T HA 0.591 4.941 4.350 -0.001 0.000 0.267 93 T C 1.141 175.537 174.700 -0.506 0.000 1.018 93 T CA 0.730 62.653 62.100 -0.295 0.000 0.903 93 T CB 0.371 69.113 68.868 -0.210 0.000 1.067 93 T HN 0.400 nan 8.240 nan 0.000 0.549 94 A N 1.021 123.305 122.820 -0.893 0.000 1.997 94 A HA 0.543 4.863 4.320 -0.001 0.000 0.212 94 A C 0.160 176.994 177.584 -1.249 0.000 1.178 94 A CA -0.012 51.163 52.037 -1.437 0.000 0.698 94 A CB -0.096 17.473 19.000 -2.385 0.000 0.842 94 A HN 0.550 nan 8.150 nan 0.000 0.458 95 F N 0.131 119.860 119.950 -0.368 0.000 2.430 95 F HA 0.432 4.959 4.527 -0.001 0.000 0.362 95 F C 0.703 176.467 175.800 -0.061 0.000 1.103 95 F CA -0.772 57.121 58.000 -0.178 0.000 1.045 95 F CB 1.492 40.431 39.000 -0.102 0.000 1.276 95 F HN -0.045 nan 8.300 nan 0.000 0.444 96 K N 0.310 120.718 120.400 0.013 0.000 2.361 96 K HA 0.068 4.388 4.320 -0.001 0.000 0.194 96 K C 1.241 177.796 176.600 -0.075 0.000 1.032 96 K CA 0.880 57.190 56.287 0.038 0.000 1.048 96 K CB 0.403 32.893 32.500 -0.018 0.000 0.842 96 K HN 0.629 nan 8.250 nan 0.000 0.526 97 S N -0.083 115.449 115.700 -0.280 0.000 3.066 97 S HA 0.117 4.587 4.470 -0.001 0.000 0.235 97 S C 0.185 174.339 174.600 -0.743 0.000 0.995 97 S CA -0.294 57.673 58.200 -0.388 0.000 0.835 97 S CB 0.181 63.255 63.200 -0.209 0.000 0.814 97 S HN -0.070 nan 8.310 nan 0.000 0.594 98 D N 1.729 121.778 120.400 -0.585 0.000 2.381 98 D HA 0.520 5.160 4.640 -0.001 0.000 0.235 98 D C -1.572 174.442 176.300 -0.478 0.000 1.068 98 D CA -0.262 53.409 54.000 -0.548 0.000 0.832 98 D CB 1.169 41.814 40.800 -0.259 0.000 1.101 98 D HN 0.267 nan 8.370 nan 0.000 0.515 99 F N 2.105 122.022 119.950 -0.055 0.000 2.394 99 F HA 0.392 4.918 4.527 -0.001 0.000 0.340 99 F C -1.529 174.164 175.800 -0.178 0.000 1.105 99 F CA -2.070 55.840 58.000 -0.150 0.000 1.124 99 F CB -0.055 38.904 39.000 -0.069 0.000 1.145 99 F HN 0.055 nan 8.300 nan 0.000 0.505 100 P HA 0.272 nan 4.420 nan 0.000 0.274 100 P C -0.827 176.472 177.300 -0.002 0.000 1.260 100 P CA -0.595 62.444 63.100 -0.102 0.000 0.793 100 P CB 0.448 32.024 31.700 -0.207 0.000 1.048 101 A N 1.048 123.871 122.820 0.005 0.000 2.388 101 A HA 0.454 4.774 4.320 -0.001 0.000 0.257 101 A C 0.172 177.770 177.584 0.024 0.000 1.095 101 A CA -0.020 52.030 52.037 0.022 0.000 0.791 101 A CB -0.146 18.866 19.000 0.020 0.000 1.029 101 A HN 0.524 nan 8.150 nan 0.000 0.489 102 R N 1.280 121.795 120.500 0.025 0.000 2.621 102 R HA 0.552 4.892 4.340 -0.001 0.000 0.284 102 R C -1.370 174.925 176.300 -0.008 0.000 0.998 102 R CA -0.227 55.883 56.100 0.016 0.000 0.895 102 R CB 1.952 32.269 30.300 0.027 0.000 1.195 102 R HN 0.716 nan 8.270 nan 0.000 0.450 103 S N 1.255 116.934 115.700 -0.035 0.000 2.502 103 S HA 0.720 5.189 4.470 -0.001 0.000 0.304 103 S C -1.334 173.204 174.600 -0.103 0.000 1.097 103 S CA -0.588 57.577 58.200 -0.058 0.000 1.045 103 S CB 1.851 65.022 63.200 -0.049 0.000 1.019 103 S HN 0.654 nan 8.310 nan 0.000 0.481 104 A N 2.799 125.561 122.820 -0.096 0.000 2.340 104 A HA 0.729 5.048 4.320 -0.001 0.000 0.297 104 A C -0.314 177.201 177.584 -0.115 0.000 1.195 104 A CA -0.717 51.248 52.037 -0.120 0.000 0.769 104 A CB 0.488 19.460 19.000 -0.048 0.000 1.163 104 A HN 0.934 nan 8.150 nan 0.000 0.472 105 V N 0.162 120.035 119.914 -0.068 0.000 2.919 105 V HA 0.720 4.840 4.120 -0.001 0.000 0.316 105 V C -0.151 175.953 176.094 0.018 0.000 1.077 105 V CA -0.853 61.444 62.300 -0.005 0.000 0.977 105 V CB 1.719 33.588 31.823 0.077 0.000 1.039 105 V HN 0.888 nan 8.190 nan 0.000 0.441 106 E N 1.964 122.164 120.200 0.000 0.000 2.152 106 E HA 0.511 4.860 4.350 -0.001 0.000 0.285 106 E C -0.093 176.522 176.600 0.025 0.000 1.043 106 E CA -0.657 55.747 56.400 0.007 0.000 0.839 106 E CB 1.493 31.183 29.700 -0.016 0.000 1.069 106 E HN 0.913 nan 8.360 nan 0.000 0.399 107 V N 1.859 121.794 119.914 0.034 0.000 3.403 107 V HA 0.506 4.625 4.120 -0.001 0.000 0.305 107 V C 1.079 177.158 176.094 -0.025 0.000 1.060 107 V CA 0.351 62.644 62.300 -0.013 0.000 1.053 107 V CB 1.005 32.788 31.823 -0.066 0.000 1.198 107 V HN 0.787 nan 8.190 nan 0.000 0.447 108 A N 0.091 122.885 122.820 -0.044 0.000 1.861 108 A HA 0.345 4.664 4.320 -0.001 0.000 0.212 108 A C 1.433 178.996 177.584 -0.035 0.000 1.199 108 A CA 0.693 52.708 52.037 -0.036 0.000 0.613 108 A CB -0.124 18.853 19.000 -0.039 0.000 0.846 108 A HN 0.834 nan 8.150 nan 0.000 0.446 109 R N -1.806 118.665 120.500 -0.050 0.000 2.774 109 R HA 0.705 5.044 4.340 -0.001 0.000 0.272 109 R C -1.771 174.495 176.300 -0.058 0.000 1.000 109 R CA -0.586 55.489 56.100 -0.042 0.000 0.906 109 R CB 1.644 31.923 30.300 -0.036 0.000 1.227 109 R HN 0.303 nan 8.270 nan 0.000 0.468 110 L N 1.241 122.444 121.223 -0.035 0.000 2.301 110 L HA 0.630 4.970 4.340 -0.001 0.000 0.264 110 L C -2.253 174.604 176.870 -0.021 0.000 1.016 110 L CA -2.362 52.459 54.840 -0.031 0.000 0.821 110 L CB 1.812 43.876 42.059 0.008 0.000 1.346 110 L HN 0.380 nan 8.230 nan 0.000 0.429 111 P HA 0.065 nan 4.420 nan 0.000 0.266 111 P C -0.658 176.645 177.300 0.003 0.000 1.195 111 P CA -0.074 63.018 63.100 -0.013 0.000 0.768 111 P CB 0.282 31.974 31.700 -0.014 0.000 0.838 112 K N 1.508 121.909 120.400 0.002 0.000 3.088 112 K HA -0.275 4.044 4.320 -0.001 0.000 0.273 112 K C -0.291 176.316 176.600 0.011 0.000 1.111 112 K CA 1.066 57.358 56.287 0.009 0.000 0.803 112 K CB -2.314 30.197 32.500 0.017 0.000 1.226 112 K HN 0.620 nan 8.250 nan 0.000 0.485 113 D N -1.059 119.344 120.400 0.005 0.000 2.931 113 D HA -0.187 4.452 4.640 -0.001 0.000 0.228 113 D C 0.623 176.932 176.300 0.015 0.000 1.180 113 D CA 1.353 55.357 54.000 0.007 0.000 0.784 113 D CB -1.055 39.748 40.800 0.005 0.000 1.093 113 D HN 0.525 nan 8.370 nan 0.000 0.421 114 V N -2.150 117.777 119.914 0.022 0.000 3.178 114 V HA -0.027 4.092 4.120 -0.001 0.000 0.306 114 V C 1.330 177.444 176.094 0.033 0.000 1.107 114 V CA 0.216 62.536 62.300 0.034 0.000 1.195 114 V CB 1.159 33.010 31.823 0.046 0.000 0.993 114 V HN 0.117 nan 8.190 nan 0.000 0.493 115 K N 1.566 121.990 120.400 0.040 0.000 2.367 115 K HA 0.461 4.780 4.320 -0.001 0.000 0.194 115 K C -0.252 176.361 176.600 0.021 0.000 1.027 115 K CA 0.350 56.656 56.287 0.031 0.000 1.075 115 K CB 0.434 32.957 32.500 0.038 0.000 0.845 115 K HN 0.710 nan 8.250 nan 0.000 0.529 116 I N 0.599 121.197 120.570 0.047 0.000 2.702 116 I HA 0.101 4.270 4.170 -0.001 0.000 0.287 116 I C -2.017 174.166 176.117 0.111 0.000 1.342 116 I CA -0.350 60.978 61.300 0.047 0.000 1.063 116 I CB 1.989 40.020 38.000 0.053 0.000 1.331 116 I HN -0.132 nan 8.210 nan 0.000 0.427 117 E N 7.571 127.861 120.200 0.150 0.000 2.210 117 E HA 0.660 5.010 4.350 -0.001 0.000 0.266 117 E C -1.529 175.172 176.600 0.167 0.000 0.883 117 E CA -0.658 55.872 56.400 0.217 0.000 0.761 117 E CB 1.595 31.491 29.700 0.326 0.000 1.156 117 E HN 0.567 nan 8.360 nan 0.000 0.412 118 I N 4.367 125.041 120.570 0.174 0.000 2.447 118 I HA 0.228 4.398 4.170 -0.001 0.000 0.287 118 I C -0.396 175.817 176.117 0.160 0.000 1.023 118 I CA -0.743 60.640 61.300 0.139 0.000 1.083 118 I CB 1.806 39.965 38.000 0.265 0.000 1.245 118 I HN 0.535 nan 8.210 nan 0.000 0.434 119 E N 6.383 126.641 120.200 0.097 0.000 2.214 119 E HA 0.705 5.054 4.350 -0.001 0.000 0.274 119 E C -0.981 175.702 176.600 0.139 0.000 0.977 119 E CA -0.862 55.626 56.400 0.146 0.000 0.827 119 E CB 2.457 32.257 29.700 0.167 0.000 1.130 119 E HN 0.347 nan 8.360 nan 0.000 0.394 120 V N -0.541 119.466 119.914 0.155 0.000 2.823 120 V HA 0.649 4.769 4.120 -0.001 0.000 0.312 120 V C -0.598 175.532 176.094 0.061 0.000 1.072 120 V CA -1.104 61.272 62.300 0.126 0.000 0.937 120 V CB 1.204 33.125 31.823 0.162 0.000 1.013 120 V HN 0.699 nan 8.190 nan 0.000 0.430 121 I N 2.837 123.400 120.570 -0.012 0.000 2.406 121 I HA 0.855 5.024 4.170 -0.001 0.000 0.290 121 I C 0.254 176.287 176.117 -0.141 0.000 0.999 121 I CA -0.668 60.521 61.300 -0.185 0.000 1.124 121 I CB 1.802 39.636 38.000 -0.276 0.000 1.289 121 I HN 0.952 nan 8.210 nan 0.000 0.441 122 A N 4.539 127.254 122.820 -0.175 0.000 2.355 122 A HA 0.570 4.890 4.320 -0.001 0.000 0.317 122 A C -0.544 176.972 177.584 -0.113 0.000 1.094 122 A CA -0.608 51.376 52.037 -0.089 0.000 0.764 122 A CB 1.200 20.171 19.000 -0.048 0.000 1.230 122 A HN 0.752 nan 8.150 nan 0.000 0.448 123 E N 2.254 122.421 120.200 -0.055 0.000 2.344 123 E HA 0.307 4.656 4.350 -0.001 0.000 0.270 123 E C -0.652 175.884 176.600 -0.106 0.000 1.021 123 E CA -0.231 56.127 56.400 -0.071 0.000 0.887 123 E CB 0.354 30.036 29.700 -0.030 0.000 0.997 123 E HN 0.608 nan 8.360 nan 0.000 0.429 124 L N 5.641 126.789 121.223 -0.124 0.000 2.453 124 L HA 0.094 4.433 4.340 -0.001 0.000 0.272 124 L C 0.817 177.540 176.870 -0.246 0.000 1.182 124 L CA -0.156 54.599 54.840 -0.142 0.000 0.858 124 L CB 0.285 42.283 42.059 -0.100 0.000 1.120 124 L HN 0.587 nan 8.230 nan 0.000 0.474 125 I N 0.000 120.401 120.570 -0.282 0.000 2.984 125 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 125 I CA 0.000 61.084 61.300 -0.360 0.000 1.566 125 I CB 0.000 37.867 38.000 -0.222 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494