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 1nvj_1_F DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRNX XXXXXXNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 E N 0.670 120.921 120.200 0.086 0.000 2.374 3 E HA 0.527 4.877 4.350 0.001 0.000 0.260 3 E C -0.417 176.339 176.600 0.260 0.000 1.101 3 E CA -0.109 56.416 56.400 0.208 0.000 0.907 3 E CB 1.093 31.026 29.700 0.388 0.000 1.014 3 E HN 0.532 nan 8.360 nan 0.000 0.427 4 T N 2.024 116.714 114.554 0.226 0.000 2.807 4 T HA 0.248 4.599 4.350 0.001 0.000 0.279 4 T C -0.483 174.311 174.700 0.157 0.000 0.993 4 T CA -0.667 61.555 62.100 0.203 0.000 0.970 4 T CB 1.027 69.969 68.868 0.123 0.000 0.950 4 T HN 0.249 nan 8.240 nan 0.000 0.441 5 K N 4.433 124.915 120.400 0.137 0.000 2.316 5 K HA 0.493 4.814 4.320 0.001 0.000 0.267 5 K C -0.984 175.632 176.600 0.027 0.000 1.025 5 K CA -0.675 55.599 56.287 -0.021 0.000 0.896 5 K CB 0.438 32.806 32.500 -0.219 0.000 1.124 5 K HN 0.379 nan 8.250 nan 0.000 0.451 6 I N 5.350 125.932 120.570 0.019 0.000 2.389 6 I HA 0.335 4.505 4.170 0.001 0.000 0.288 6 I C -0.744 175.390 176.117 0.029 0.000 0.999 6 I CA -0.958 60.369 61.300 0.045 0.000 1.129 6 I CB 1.440 39.476 38.000 0.060 0.000 1.288 6 I HN 0.331 nan 8.210 nan 0.000 0.444 7 V N 6.985 126.924 119.914 0.042 0.000 2.623 7 V HA 0.518 4.638 4.120 0.001 0.000 0.304 7 V C -0.313 175.821 176.094 0.067 0.000 1.054 7 V CA -0.663 61.657 62.300 0.033 0.000 0.882 7 V CB 2.874 34.702 31.823 0.009 0.000 1.002 7 V HN 0.423 nan 8.190 nan 0.000 0.424 8 V N 3.437 123.374 119.914 0.038 0.000 2.531 8 V HA 1.018 5.138 4.120 0.001 0.000 0.301 8 V C 0.387 176.426 176.094 -0.092 0.000 1.034 8 V CA 0.171 62.476 62.300 0.008 0.000 0.865 8 V CB 1.587 33.383 31.823 -0.046 0.000 0.995 8 V HN 1.145 nan 8.190 nan 0.000 0.424 9 G N 5.031 113.802 108.800 -0.049 0.000 2.466 9 G HA2 0.515 4.476 3.960 0.001 0.000 0.291 9 G HA3 0.515 4.476 3.960 0.001 0.000 0.291 9 G C -2.834 172.064 174.900 -0.003 0.000 1.460 9 G CA -0.406 44.661 45.100 -0.054 0.000 0.791 9 G HN 0.369 nan 8.290 nan 0.000 0.505 10 P HA 0.047 nan 4.420 nan 0.000 0.231 10 P C 0.400 177.702 177.300 0.003 0.000 1.168 10 P CA 0.509 63.607 63.100 -0.004 0.000 0.779 10 P CB 0.376 32.069 31.700 -0.011 0.000 0.844 11 Q N 1.491 121.298 119.800 0.012 0.000 2.364 11 Q HA 0.191 4.531 4.340 0.001 0.000 0.267 11 Q C -2.145 173.855 176.000 -0.000 0.000 0.999 11 Q CA -1.325 54.482 55.803 0.006 0.000 0.886 11 Q CB -1.031 27.715 28.738 0.014 0.000 1.243 11 Q HN 0.169 nan 8.270 nan 0.000 0.415 12 P HA -0.055 nan 4.420 nan 0.000 0.266 12 P C -1.107 176.143 177.300 -0.084 0.000 1.195 12 P CA 0.106 63.108 63.100 -0.162 0.000 0.768 12 P CB 0.287 31.891 31.700 -0.160 0.000 0.838 13 F N -0.565 119.350 119.950 -0.060 0.000 2.457 13 F HA 0.790 5.317 4.527 0.000 0.000 0.330 13 F C 0.202 175.935 175.800 -0.113 0.000 1.069 13 F CA -1.338 56.607 58.000 -0.093 0.000 1.009 13 F CB 0.822 39.753 39.000 -0.115 0.000 1.276 13 F HN 0.206 nan 8.300 nan 0.000 0.492 14 S N 0.493 116.290 115.700 0.161 0.000 2.557 14 S HA 0.466 4.936 4.470 0.001 0.000 0.291 14 S C 0.153 174.756 174.600 0.004 0.000 1.116 14 S CA -0.642 57.586 58.200 0.048 0.000 0.992 14 S CB 1.527 64.721 63.200 -0.010 0.000 1.028 14 S HN 0.639 nan 8.310 nan 0.000 0.484 15 V N 5.099 125.000 119.914 -0.023 0.000 2.515 15 V HA -0.002 4.118 4.120 0.001 0.000 0.250 15 V C 2.606 178.669 176.094 -0.052 0.000 1.058 15 V CA 2.422 64.628 62.300 -0.158 0.000 1.064 15 V CB -1.100 30.700 31.823 -0.038 0.000 0.675 15 V HN 0.984 nan 8.190 nan 0.000 0.461 16 G N -0.727 108.063 108.800 -0.017 0.000 2.448 16 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 16 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 16 G C 1.474 176.399 174.900 0.040 0.000 1.127 16 G CA 0.696 45.803 45.100 0.013 0.000 0.766 16 G HN 0.567 nan 8.290 nan 0.000 0.552 17 E N -0.129 120.078 120.200 0.012 0.000 2.158 17 E HA -0.027 4.323 4.350 0.001 0.000 0.191 17 E C 2.295 178.911 176.600 0.027 0.000 0.982 17 E CA 0.532 56.943 56.400 0.018 0.000 0.823 17 E CB 0.136 29.835 29.700 -0.002 0.000 0.766 17 E HN 0.286 nan 8.360 nan 0.000 0.468 18 E N -0.122 120.061 120.200 -0.029 0.000 2.190 18 E HA -0.112 4.238 4.350 0.001 0.000 0.191 18 E C 1.650 178.337 176.600 0.145 0.000 0.978 18 E CA 0.459 56.846 56.400 -0.021 0.000 0.839 18 E CB -0.190 29.321 29.700 -0.315 0.000 0.787 18 E HN 0.332 nan 8.360 nan 0.000 0.473 19 Y N 2.206 122.528 120.300 0.037 0.000 2.145 19 Y HA -0.110 4.440 4.550 0.001 0.000 0.286 19 Y C -0.829 175.141 175.900 0.117 0.000 1.145 19 Y CA 1.709 59.876 58.100 0.111 0.000 1.148 19 Y CB -1.017 37.488 38.460 0.075 0.000 0.981 19 Y HN 0.055 nan 8.280 nan 0.000 0.507 20 P HA -0.249 nan 4.420 nan 0.000 0.214 20 P C 1.092 178.427 177.300 0.057 0.000 1.163 20 P CA 2.304 65.489 63.100 0.142 0.000 0.889 20 P CB -0.497 31.302 31.700 0.165 0.000 0.790 21 W N 0.403 121.677 121.300 -0.045 0.000 2.335 21 W HA -0.192 4.468 4.660 0.001 0.000 0.311 21 W C 2.118 178.579 176.519 -0.096 0.000 1.213 21 W CA 1.159 58.473 57.345 -0.051 0.000 1.274 21 W CB -1.151 28.295 29.460 -0.024 0.000 1.148 21 W HN -0.182 nan 8.180 nan 0.000 0.498 22 L N 1.523 122.768 121.223 0.035 0.000 2.043 22 L HA -0.119 4.221 4.340 0.001 0.000 0.212 22 L C 2.103 178.725 176.870 -0.412 0.000 1.075 22 L CA 2.793 57.522 54.840 -0.185 0.000 0.752 22 L CB -1.137 40.905 42.059 -0.027 0.000 0.891 22 L HN 0.076 nan 8.230 nan 0.000 0.432 23 A N -1.842 120.681 122.820 -0.495 0.000 2.423 23 A HA 0.087 4.407 4.320 0.001 0.000 0.246 23 A C 1.985 179.408 177.584 -0.267 0.000 1.278 23 A CA 0.359 52.132 52.037 -0.441 0.000 0.903 23 A CB -0.529 18.067 19.000 -0.674 0.000 0.997 23 A HN 0.563 nan 8.150 nan 0.000 0.510 24 E N 0.703 120.733 120.200 -0.283 0.000 2.047 24 E HA -0.085 4.266 4.350 0.001 0.000 0.191 24 E C 0.586 177.087 176.600 -0.165 0.000 0.987 24 E CA 0.396 56.678 56.400 -0.196 0.000 0.799 24 E CB -0.019 29.546 29.700 -0.226 0.000 0.752 24 E HN 0.536 nan 8.360 nan 0.000 0.449 25 R N 1.615 121.989 120.500 -0.210 0.000 2.401 25 R HA 0.002 4.342 4.340 0.001 0.000 0.299 25 R C 0.239 176.473 176.300 -0.110 0.000 1.064 25 R CA -0.227 55.781 56.100 -0.154 0.000 1.000 25 R CB 0.573 30.765 30.300 -0.179 0.000 0.973 25 R HN 0.184 nan 8.270 nan 0.000 0.438 26 D N 2.368 122.723 120.400 -0.075 0.000 2.218 26 D HA -0.176 4.465 4.640 0.001 0.000 0.204 26 D C 1.690 177.962 176.300 -0.047 0.000 0.976 26 D CA 1.258 55.228 54.000 -0.051 0.000 0.853 26 D CB 0.218 40.997 40.800 -0.035 0.000 0.939 26 D HN 0.617 nan 8.370 nan 0.000 0.481 27 E N 0.618 120.786 120.200 -0.053 0.000 2.204 27 E HA -0.138 4.213 4.350 0.001 0.000 0.194 27 E C -0.143 176.429 176.600 -0.047 0.000 0.989 27 E CA 0.673 57.047 56.400 -0.043 0.000 0.824 27 E CB -0.299 29.377 29.700 -0.041 0.000 0.756 27 E HN 0.152 nan 8.360 nan 0.000 0.477 28 D N 1.743 122.100 120.400 -0.072 0.000 2.619 28 D HA 0.166 4.807 4.640 0.001 0.000 0.224 28 D C 0.949 177.207 176.300 -0.069 0.000 1.133 28 D CA 0.143 54.095 54.000 -0.081 0.000 1.017 28 D CB 0.430 41.152 40.800 -0.130 0.000 1.077 28 D HN 0.305 nan 8.370 nan 0.000 0.503 29 G N 0.361 109.137 108.800 -0.040 0.000 2.650 29 G HA2 0.163 4.124 3.960 0.001 0.000 0.214 29 G HA3 0.163 4.124 3.960 0.001 0.000 0.214 29 G C 0.577 175.461 174.900 -0.027 0.000 1.136 29 G CA 0.067 45.152 45.100 -0.025 0.000 0.789 29 G HN 0.481 nan 8.290 nan 0.000 0.536 30 A N -0.051 122.741 122.820 -0.046 0.000 2.343 30 A HA 0.678 4.999 4.320 0.001 0.000 0.308 30 A C -1.279 176.239 177.584 -0.110 0.000 1.092 30 A CA -0.417 51.578 52.037 -0.069 0.000 0.751 30 A CB 2.119 21.073 19.000 -0.077 0.000 1.203 30 A HN 0.265 nan 8.150 nan 0.000 0.452 31 V N 3.050 122.899 119.914 -0.109 0.000 2.483 31 V HA 0.485 4.605 4.120 0.001 0.000 0.297 31 V C -0.463 175.541 176.094 -0.150 0.000 1.027 31 V CA -0.581 61.651 62.300 -0.114 0.000 0.855 31 V CB 1.442 33.232 31.823 -0.055 0.000 0.995 31 V HN 0.655 nan 8.190 nan 0.000 0.424 32 V N 4.285 124.061 119.914 -0.229 0.000 2.459 32 V HA 0.716 4.836 4.120 0.001 0.000 0.295 32 V C 0.312 176.305 176.094 -0.169 0.000 1.029 32 V CA -0.259 61.860 62.300 -0.302 0.000 0.874 32 V CB 2.327 33.832 31.823 -0.529 0.000 0.985 32 V HN 1.040 nan 8.190 nan 0.000 0.438 33 T N 1.810 116.312 114.554 -0.086 0.000 2.908 33 T HA 0.771 5.121 4.350 0.001 0.000 0.290 33 T C -1.074 173.615 174.700 -0.017 0.000 1.034 33 T CA -0.594 61.437 62.100 -0.115 0.000 1.010 33 T CB 1.940 70.845 68.868 0.062 0.000 1.068 33 T HN 0.381 nan 8.240 nan 0.000 0.481 34 F N 1.423 121.231 119.950 -0.237 0.000 2.529 34 F HA 0.625 5.152 4.527 0.000 0.000 0.320 34 F C -0.774 174.990 175.800 -0.061 0.000 1.118 34 F CA -0.378 57.560 58.000 -0.104 0.000 0.915 34 F CB 2.123 41.068 39.000 -0.091 0.000 1.161 34 F HN 0.756 nan 8.300 nan 0.000 0.445 35 T N 4.605 118.682 114.554 -0.794 0.000 2.792 35 T HA 0.641 4.991 4.350 0.001 0.000 0.280 35 T C -0.066 174.086 174.700 -0.913 0.000 0.990 35 T CA -0.684 61.132 62.100 -0.473 0.000 0.960 35 T CB 1.336 70.201 68.868 -0.006 0.000 0.939 35 T HN 0.874 nan 8.240 nan 0.000 0.439 36 G N 2.366 110.922 108.800 -0.407 0.000 2.388 36 G HA2 0.688 4.648 3.960 0.001 0.000 0.330 36 G HA3 0.688 4.648 3.960 0.001 0.000 0.330 36 G C -0.882 174.015 174.900 -0.006 0.000 1.142 36 G CA -0.715 44.328 45.100 -0.096 0.000 0.908 36 G HN 0.543 nan 8.290 nan 0.000 0.473 37 K N 0.505 120.904 120.400 -0.001 0.000 2.340 37 K HA 0.519 4.839 4.320 0.001 0.000 0.244 37 K C -0.420 176.185 176.600 0.008 0.000 0.973 37 K CA -0.821 55.463 56.287 -0.006 0.000 0.828 37 K CB 2.827 35.316 32.500 -0.019 0.000 1.226 37 K HN 0.267 nan 8.250 nan 0.000 0.437 38 V N 3.777 123.690 119.914 -0.002 0.000 2.485 38 V HA 0.031 4.151 4.120 0.001 0.000 0.287 38 V C 0.547 176.652 176.094 0.017 0.000 1.022 38 V CA 0.047 62.349 62.300 0.002 0.000 1.067 38 V CB 0.020 31.841 31.823 -0.003 0.000 0.967 38 V HN 0.556 nan 8.190 nan 0.000 0.479 39 R N 3.651 124.162 120.500 0.020 0.000 2.637 39 R HA 0.247 4.588 4.340 0.001 0.000 0.269 39 R C 0.457 176.773 176.300 0.027 0.000 1.089 39 R CA -0.577 55.538 56.100 0.025 0.000 1.177 39 R CB 0.178 30.494 30.300 0.027 0.000 1.091 39 R HN 0.646 nan 8.270 nan 0.000 0.540 49 A N 0.684 123.261 122.820 -0.406 0.000 2.261 49 A HA 0.914 5.234 4.320 0.001 0.000 0.323 49 A C -0.623 176.734 177.584 -0.378 0.000 1.107 49 A CA -0.842 50.779 52.037 -0.693 0.000 0.883 49 A CB 0.482 18.610 19.000 -1.454 0.000 1.251 49 A HN 0.855 nan 8.150 nan 0.000 0.502 50 L N -2.351 118.662 121.223 -0.351 0.000 2.362 50 L HA 0.771 5.111 4.340 0.001 0.000 0.275 50 L C -0.629 176.102 176.870 -0.231 0.000 0.998 50 L CA -0.400 54.306 54.840 -0.223 0.000 0.820 50 L CB 2.043 44.013 42.059 -0.149 0.000 1.270 50 L HN 0.360 nan 8.230 nan 0.000 0.415 51 T N 4.740 119.181 114.554 -0.188 0.000 2.910 51 T HA 0.395 4.745 4.350 0.001 0.000 0.323 51 T C 0.019 174.594 174.700 -0.208 0.000 1.091 51 T CA -0.225 61.760 62.100 -0.192 0.000 0.960 51 T CB 0.300 69.064 68.868 -0.173 0.000 1.024 51 T HN 0.484 nan 8.240 nan 0.000 0.509 52 L N 3.290 124.400 121.223 -0.188 0.000 2.380 52 L HA 0.435 4.775 4.340 0.001 0.000 0.273 52 L C 0.244 176.948 176.870 -0.275 0.000 1.138 52 L CA -0.124 54.602 54.840 -0.191 0.000 0.832 52 L CB 1.145 43.143 42.059 -0.102 0.000 1.124 52 L HN 0.539 nan 8.230 nan 0.000 0.454 53 E N 1.500 121.409 120.200 -0.484 0.000 2.277 53 E HA 0.385 4.735 4.350 0.001 0.000 0.266 53 E C -1.085 175.273 176.600 -0.404 0.000 0.901 53 E CA -0.490 55.496 56.400 -0.690 0.000 0.782 53 E CB 1.671 30.280 29.700 -1.818 0.000 1.228 53 E HN 0.628 nan 8.360 nan 0.000 0.424 54 H N -0.864 117.975 119.070 -0.384 0.000 2.737 54 H HA 0.529 5.086 4.556 0.001 0.000 0.358 54 H C -1.032 174.137 175.328 -0.264 0.000 1.187 54 H CA -0.967 54.891 56.048 -0.316 0.000 1.221 54 H CB 0.771 30.409 29.762 -0.207 0.000 1.799 54 H HN 0.389 nan 8.280 nan 0.000 0.568 55 Y N 0.770 120.939 120.300 -0.218 0.000 2.594 55 Y HA 0.255 4.805 4.550 0.001 0.000 0.342 55 Y C -2.246 173.424 175.900 -0.382 0.000 1.010 55 Y CA -2.903 55.070 58.100 -0.212 0.000 1.270 55 Y CB 0.530 38.945 38.460 -0.074 0.000 1.125 55 Y HN 0.527 nan 8.280 nan 0.000 0.513 56 P HA -0.090 nan 4.420 nan 0.000 0.257 56 P C 1.054 178.335 177.300 -0.031 0.000 1.162 56 P CA 2.080 65.015 63.100 -0.274 0.000 0.762 56 P CB 0.412 32.021 31.700 -0.150 0.000 0.753 57 G N 3.948 112.780 108.800 0.052 0.000 2.454 57 G HA2 -0.397 3.563 3.960 0.001 0.000 0.225 57 G HA3 -0.397 3.563 3.960 0.001 0.000 0.225 57 G C 0.788 175.712 174.900 0.039 0.000 1.138 57 G CA 0.571 45.702 45.100 0.051 0.000 0.667 57 G HN 0.576 nan 8.290 nan 0.000 0.512 58 M N 0.081 119.697 119.600 0.025 0.000 2.476 58 M HA 0.357 4.837 4.480 0.001 0.000 0.262 58 M C 2.166 178.464 176.300 -0.004 0.000 1.111 58 M CA 2.379 57.681 55.300 0.003 0.000 1.127 58 M CB -0.198 32.386 32.600 -0.026 0.000 1.376 58 M HN 0.477 nan 8.290 nan 0.000 0.465 59 T N -0.926 113.632 114.554 0.007 0.000 2.978 59 T HA 0.052 4.403 4.350 0.001 0.000 0.262 59 T C 1.472 176.164 174.700 -0.013 0.000 1.063 59 T CA 1.434 63.494 62.100 -0.066 0.000 1.140 59 T CB -0.162 68.539 68.868 -0.279 0.000 0.886 59 T HN 0.472 nan 8.240 nan 0.000 0.470 60 E N 1.263 121.491 120.200 0.047 0.000 2.085 60 E HA -0.046 4.305 4.350 0.001 0.000 0.194 60 E C 2.194 178.825 176.600 0.050 0.000 0.994 60 E CA 1.180 57.617 56.400 0.061 0.000 0.801 60 E CB -0.200 29.544 29.700 0.073 0.000 0.743 60 E HN 0.569 nan 8.360 nan 0.000 0.453 61 K N 0.160 120.583 120.400 0.038 0.000 2.097 61 K HA -0.111 4.209 4.320 0.001 0.000 0.206 61 K C 2.043 178.666 176.600 0.038 0.000 1.049 61 K CA 1.189 57.496 56.287 0.033 0.000 0.933 61 K CB -0.115 32.398 32.500 0.021 0.000 0.717 61 K HN 0.154 nan 8.250 nan 0.000 0.442 62 A N 1.086 123.924 122.820 0.031 0.000 1.930 62 A HA -0.097 4.223 4.320 0.001 0.000 0.217 62 A C 2.048 179.677 177.584 0.075 0.000 1.175 62 A CA 1.109 53.172 52.037 0.044 0.000 0.627 62 A CB -0.475 18.539 19.000 0.023 0.000 0.815 62 A HN 0.294 nan 8.150 nan 0.000 0.443 63 L N -0.936 120.335 121.223 0.079 0.000 2.093 63 L HA -0.150 4.191 4.340 0.001 0.000 0.208 63 L C 3.050 179.980 176.870 0.100 0.000 1.085 63 L CA 0.976 55.881 54.840 0.107 0.000 0.755 63 L CB -0.531 41.600 42.059 0.119 0.000 0.904 63 L HN 0.430 nan 8.230 nan 0.000 0.435 64 A N -0.161 122.707 122.820 0.081 0.000 1.969 64 A HA -0.193 4.127 4.320 0.001 0.000 0.218 64 A C 2.158 179.786 177.584 0.074 0.000 1.169 64 A CA 1.451 53.532 52.037 0.074 0.000 0.635 64 A CB -0.313 18.723 19.000 0.059 0.000 0.810 64 A HN 0.419 nan 8.150 nan 0.000 0.445 65 E N -0.444 119.799 120.200 0.073 0.000 2.107 65 E HA -0.062 4.288 4.350 0.001 0.000 0.191 65 E C 1.789 178.447 176.600 0.097 0.000 0.982 65 E CA 0.843 57.287 56.400 0.073 0.000 0.809 65 E CB -0.195 29.545 29.700 0.066 0.000 0.756 65 E HN 0.684 nan 8.360 nan 0.000 0.459 66 I N 0.452 121.094 120.570 0.120 0.000 2.226 66 I HA -0.266 3.904 4.170 0.001 0.000 0.245 66 I C 2.223 178.450 176.117 0.183 0.000 1.100 66 I CA 0.806 62.200 61.300 0.156 0.000 1.374 66 I CB -0.113 37.981 38.000 0.157 0.000 1.057 66 I HN 0.005 nan 8.210 nan 0.000 0.413 67 V N 0.623 120.621 119.914 0.140 0.000 2.343 67 V HA -0.285 3.835 4.120 0.001 0.000 0.247 67 V C 2.011 178.162 176.094 0.095 0.000 1.051 67 V CA 1.936 64.312 62.300 0.126 0.000 1.036 67 V CB -0.675 31.210 31.823 0.103 0.000 0.654 67 V HN 0.391 nan 8.190 nan 0.000 0.451 68 D N -0.255 120.189 120.400 0.073 0.000 2.117 68 D HA -0.171 4.470 4.640 0.001 0.000 0.197 68 D C 2.202 178.509 176.300 0.012 0.000 0.987 68 D CA 1.274 55.298 54.000 0.041 0.000 0.829 68 D CB -0.193 40.627 40.800 0.035 0.000 0.961 68 D HN 0.419 nan 8.370 nan 0.000 0.460 69 E N 0.590 120.804 120.200 0.023 0.000 2.153 69 E HA -0.081 4.270 4.350 0.001 0.000 0.194 69 E C 1.836 178.330 176.600 -0.177 0.000 0.988 69 E CA 1.179 57.552 56.400 -0.045 0.000 0.811 69 E CB -0.279 29.442 29.700 0.035 0.000 0.746 69 E HN 0.192 nan 8.360 nan 0.000 0.466 70 A N 0.401 123.190 122.820 -0.053 0.000 1.930 70 A HA -0.123 4.197 4.320 0.001 0.000 0.217 70 A C 2.141 179.754 177.584 0.049 0.000 1.175 70 A CA 1.363 53.396 52.037 -0.008 0.000 0.627 70 A CB -0.348 18.775 19.000 0.204 0.000 0.815 70 A HN 0.156 nan 8.150 nan 0.000 0.443 71 R N -0.323 120.190 120.500 0.022 0.000 2.148 71 R HA -0.063 4.278 4.340 0.001 0.000 0.227 71 R C 1.492 177.757 176.300 -0.058 0.000 1.103 71 R CA 1.416 57.525 56.100 0.015 0.000 0.983 71 R CB -0.368 29.943 30.300 0.019 0.000 0.874 71 R HN 0.679 nan 8.270 nan 0.000 0.451 72 N N 0.093 118.719 118.700 -0.125 0.000 2.457 72 N HA -0.064 4.676 4.740 0.001 0.000 0.180 72 N C 1.252 176.578 175.510 -0.306 0.000 1.050 72 N CA 0.499 53.443 53.050 -0.176 0.000 0.906 72 N CB 0.213 38.602 38.487 -0.164 0.000 0.968 72 N HN 0.154 nan 8.380 nan 0.000 0.445 73 R N -1.243 118.967 120.500 -0.484 0.000 2.279 73 R HA 0.170 4.510 4.340 0.001 0.000 0.195 73 R C -0.298 175.405 176.300 -0.995 0.000 0.905 73 R CA 0.241 55.790 56.100 -0.919 0.000 1.044 73 R CB 0.646 29.962 30.300 -1.641 0.000 1.056 73 R HN 0.099 nan 8.270 nan 0.000 0.535 74 W N 1.552 122.778 121.300 -0.123 0.000 3.032 74 W HA 0.328 4.989 4.660 0.001 0.000 0.335 74 W C -2.580 173.908 176.519 -0.051 0.000 1.154 74 W CA -2.543 54.762 57.345 -0.068 0.000 1.204 74 W CB 1.118 30.541 29.460 -0.062 0.000 1.416 74 W HN -0.295 nan 8.180 nan 0.000 0.521 75 P HA 0.228 nan 4.420 nan 0.000 0.268 75 P C -0.441 176.917 177.300 0.098 0.000 1.541 75 P CA 0.355 63.515 63.100 0.100 0.000 1.093 75 P CB 0.253 31.997 31.700 0.074 0.000 1.551 76 L N 1.948 123.219 121.223 0.079 0.000 2.344 76 L HA 0.659 5.000 4.340 0.001 0.000 0.272 76 L C 1.440 178.314 176.870 0.007 0.000 1.035 76 L CA -0.605 54.261 54.840 0.043 0.000 0.807 76 L CB 1.556 43.648 42.059 0.055 0.000 1.237 76 L HN 0.272 nan 8.230 nan 0.000 0.442 77 G N 1.063 109.847 108.800 -0.026 0.000 3.365 77 G HA2 0.331 4.292 3.960 0.001 0.000 0.185 77 G HA3 0.331 4.292 3.960 0.001 0.000 0.185 77 G C -0.089 174.770 174.900 -0.068 0.000 1.565 77 G CA -0.686 44.379 45.100 -0.058 0.000 0.984 77 G HN 0.475 nan 8.290 nan 0.000 0.604 78 R N -0.965 119.450 120.500 -0.143 0.000 2.643 78 R HA 0.431 4.771 4.340 0.001 0.000 0.270 78 R C -1.009 175.265 176.300 -0.044 0.000 1.061 78 R CA 0.042 56.047 56.100 -0.159 0.000 1.107 78 R CB 1.048 31.054 30.300 -0.491 0.000 0.999 78 R HN 0.128 nan 8.270 nan 0.000 0.460 79 V N 1.611 121.579 119.914 0.090 0.000 2.841 79 V HA 0.328 4.449 4.120 0.001 0.000 0.310 79 V C -0.524 175.705 176.094 0.224 0.000 1.090 79 V CA -0.671 61.695 62.300 0.109 0.000 0.930 79 V CB 2.656 34.525 31.823 0.077 0.000 1.014 79 V HN 0.786 nan 8.190 nan 0.000 0.425 80 T N 3.230 117.891 114.554 0.178 0.000 2.879 80 T HA 0.636 4.987 4.350 0.001 0.000 0.290 80 T C -0.971 173.794 174.700 0.109 0.000 0.993 80 T CA -0.403 61.824 62.100 0.211 0.000 0.975 80 T CB 1.668 70.756 68.868 0.366 0.000 0.981 80 T HN 0.366 nan 8.240 nan 0.000 0.439 81 V N 5.085 125.062 119.914 0.106 0.000 2.443 81 V HA 0.541 4.661 4.120 0.001 0.000 0.293 81 V C -0.563 175.590 176.094 0.098 0.000 1.021 81 V CA -0.703 61.650 62.300 0.089 0.000 0.848 81 V CB 1.339 33.222 31.823 0.100 0.000 0.998 81 V HN 0.801 nan 8.190 nan 0.000 0.424 82 I N 4.718 125.330 120.570 0.071 0.000 2.406 82 I HA 0.502 4.672 4.170 0.001 0.000 0.290 82 I C -0.745 175.415 176.117 0.073 0.000 0.999 82 I CA -0.503 60.807 61.300 0.016 0.000 1.124 82 I CB 1.664 39.540 38.000 -0.206 0.000 1.289 82 I HN 0.572 nan 8.210 nan 0.000 0.441 83 H N 6.920 126.054 119.070 0.107 0.000 2.658 83 H HA 0.461 5.018 4.556 0.001 0.000 0.337 83 H C -0.712 174.714 175.328 0.163 0.000 1.009 83 H CA -0.661 55.485 56.048 0.163 0.000 1.231 83 H CB 1.739 31.652 29.762 0.252 0.000 1.508 83 H HN 0.546 nan 8.280 nan 0.000 0.517 84 R N 3.663 124.328 120.500 0.274 0.000 2.641 84 R HA 0.342 4.683 4.340 0.001 0.000 0.269 84 R C 0.435 176.882 176.300 0.245 0.000 1.074 84 R CA -0.085 56.146 56.100 0.218 0.000 1.133 84 R CB 0.799 31.171 30.300 0.120 0.000 1.029 84 R HN 0.639 nan 8.270 nan 0.000 0.488 85 I N -2.404 118.228 120.570 0.103 0.000 3.567 85 I HA 0.790 4.960 4.170 0.001 0.000 0.302 85 I C 0.363 176.463 176.117 -0.028 0.000 1.158 85 I CA -0.767 60.558 61.300 0.041 0.000 1.027 85 I CB 1.512 39.517 38.000 0.009 0.000 1.363 85 I HN 0.733 nan 8.210 nan 0.000 0.480 86 G N 1.258 110.015 108.800 -0.071 0.000 2.642 86 G HA2 -0.210 3.750 3.960 0.001 0.000 0.231 86 G HA3 -0.210 3.750 3.960 0.001 0.000 0.231 86 G C -0.601 174.224 174.900 -0.126 0.000 1.338 86 G CA 0.250 45.296 45.100 -0.090 0.000 0.883 86 G HN 1.137 nan 8.290 nan 0.000 0.570 87 E N -0.326 119.792 120.200 -0.136 0.000 2.316 87 E HA 0.540 4.891 4.350 0.001 0.000 0.275 87 E C -0.064 176.378 176.600 -0.264 0.000 1.029 87 E CA -0.278 55.985 56.400 -0.228 0.000 0.871 87 E CB 0.203 29.774 29.700 -0.215 0.000 1.022 87 E HN 0.510 nan 8.360 nan 0.000 0.418 88 L N 4.233 125.218 121.223 -0.396 0.000 2.434 88 L HA 0.548 4.888 4.340 0.001 0.000 0.260 88 L C -1.165 175.443 176.870 -0.437 0.000 0.983 88 L CA -0.938 53.726 54.840 -0.293 0.000 0.820 88 L CB 1.527 43.495 42.059 -0.151 0.000 1.361 88 L HN 0.626 nan 8.230 nan 0.000 0.410 89 W N 0.775 122.045 121.300 -0.049 0.000 2.799 89 W HA 0.538 5.198 4.660 0.000 0.000 0.349 89 W C -2.286 174.207 176.519 -0.043 0.000 1.100 89 W CA -1.843 55.477 57.345 -0.042 0.000 1.174 89 W CB 0.900 30.334 29.460 -0.043 0.000 1.427 89 W HN 0.108 nan 8.180 nan 0.000 0.547 90 P HA 0.056 nan 4.420 nan 0.000 0.261 90 P C 0.766 178.119 177.300 0.088 0.000 1.173 90 P CA 2.224 65.395 63.100 0.119 0.000 0.760 90 P CB 0.319 32.084 31.700 0.109 0.000 0.783 91 G N 2.209 111.034 108.800 0.041 0.000 2.258 91 G HA2 -0.196 3.765 3.960 0.001 0.000 0.233 91 G HA3 -0.196 3.765 3.960 0.001 0.000 0.233 91 G C -0.029 174.865 174.900 -0.011 0.000 1.006 91 G CA -0.286 44.820 45.100 0.010 0.000 0.620 91 G HN 0.506 nan 8.290 nan 0.000 0.511 92 D N 1.901 122.305 120.400 0.007 0.000 2.424 92 D HA 0.412 5.053 4.640 0.001 0.000 0.244 92 D C 0.633 176.880 176.300 -0.089 0.000 1.134 92 D CA 0.276 54.248 54.000 -0.045 0.000 0.881 92 D CB 0.670 41.463 40.800 -0.011 0.000 1.191 92 D HN 0.539 nan 8.370 nan 0.000 0.445 93 E N 1.454 121.543 120.200 -0.185 0.000 2.223 93 E HA 0.171 4.521 4.350 0.001 0.000 0.282 93 E C 0.996 177.506 176.600 -0.150 0.000 1.046 93 E CA -0.137 56.164 56.400 -0.165 0.000 0.857 93 E CB 1.109 30.631 29.700 -0.298 0.000 1.055 93 E HN 0.489 nan 8.360 nan 0.000 0.409 94 I N 0.258 120.856 120.570 0.047 0.000 4.323 94 I HA 0.283 4.454 4.170 0.001 0.000 0.328 94 I C 0.051 176.134 176.117 -0.056 0.000 1.310 94 I CA -0.078 61.222 61.300 0.000 0.000 1.186 94 I CB 1.042 38.968 38.000 -0.123 0.000 1.130 94 I HN 0.233 nan 8.210 nan 0.000 0.411 95 V N 1.466 121.421 119.914 0.067 0.000 2.808 95 V HA 0.571 4.692 4.120 0.001 0.000 0.308 95 V C -2.034 174.099 176.094 0.065 0.000 1.099 95 V CA -0.611 61.649 62.300 -0.066 0.000 0.920 95 V CB 2.630 34.373 31.823 -0.132 0.000 1.014 95 V HN 0.243 nan 8.190 nan 0.000 0.425 96 F N 6.284 126.035 119.950 -0.332 0.000 2.518 96 F HA 0.813 5.340 4.527 0.001 0.000 0.323 96 F C -1.130 174.603 175.800 -0.112 0.000 1.129 96 F CA -0.516 57.293 58.000 -0.319 0.000 0.920 96 F CB 2.049 40.597 39.000 -0.752 0.000 1.160 96 F HN 0.328 nan 8.300 nan 0.000 0.440 97 V N 5.337 124.888 119.914 -0.604 0.000 2.443 97 V HA 0.717 4.837 4.120 0.001 0.000 0.293 97 V C -0.020 175.613 176.094 -0.769 0.000 1.021 97 V CA -0.576 61.447 62.300 -0.462 0.000 0.848 97 V CB 1.459 33.210 31.823 -0.120 0.000 0.998 97 V HN 0.999 nan 8.190 nan 0.000 0.424 98 G N 3.567 111.996 108.800 -0.618 0.000 2.478 98 G HA2 0.671 4.631 3.960 0.001 0.000 0.317 98 G HA3 0.671 4.631 3.960 0.001 0.000 0.317 98 G C -1.379 173.430 174.900 -0.151 0.000 1.259 98 G CA -0.480 44.390 45.100 -0.383 0.000 0.933 98 G HN 0.540 nan 8.290 nan 0.000 0.478 99 V N 1.601 121.425 119.914 -0.149 0.000 2.760 99 V HA 0.737 4.857 4.120 0.001 0.000 0.309 99 V C 0.136 176.148 176.094 -0.137 0.000 1.077 99 V CA -0.686 61.541 62.300 -0.121 0.000 0.910 99 V CB 2.207 33.944 31.823 -0.142 0.000 1.008 99 V HN 1.103 nan 8.190 nan 0.000 0.424 100 T N 0.639 115.125 114.554 -0.114 0.000 2.908 100 T HA 0.876 5.227 4.350 0.001 0.000 0.290 100 T C -0.489 174.161 174.700 -0.084 0.000 1.034 100 T CA -0.737 61.291 62.100 -0.120 0.000 1.010 100 T CB 1.981 70.766 68.868 -0.138 0.000 1.068 100 T HN 0.817 nan 8.240 nan 0.000 0.481 101 S N -0.679 114.978 115.700 -0.072 0.000 2.565 101 S HA 0.615 5.085 4.470 0.001 0.000 0.269 101 S C 1.001 175.599 174.600 -0.003 0.000 1.153 101 S CA -0.125 58.063 58.200 -0.020 0.000 0.835 101 S CB 0.993 64.194 63.200 0.001 0.000 1.122 101 S HN 1.296 nan 8.310 nan 0.000 0.462 102 A N 1.577 124.417 122.820 0.033 0.000 2.121 102 A HA 0.096 4.416 4.320 0.001 0.000 0.218 102 A C 0.834 178.484 177.584 0.110 0.000 1.154 102 A CA 0.981 53.047 52.037 0.048 0.000 0.679 102 A CB -0.561 18.465 19.000 0.043 0.000 0.795 102 A HN 0.793 nan 8.150 nan 0.000 0.458 103 H N -0.991 118.081 119.070 0.003 0.000 2.539 103 H HA 0.389 4.945 4.556 0.000 0.000 0.332 103 H C 1.074 176.411 175.328 0.015 0.000 1.031 103 H CA -0.586 55.474 56.048 0.020 0.000 1.206 103 H CB 0.940 30.727 29.762 0.042 0.000 1.446 103 H HN 0.307 nan 8.280 nan 0.000 0.496 104 R N 2.561 122.919 120.500 -0.237 0.000 2.083 104 R HA -0.176 4.164 4.340 0.001 0.000 0.237 104 R C 2.042 178.211 176.300 -0.218 0.000 1.137 104 R CA 2.126 58.118 56.100 -0.180 0.000 0.951 104 R CB -0.271 30.004 30.300 -0.041 0.000 0.851 104 R HN 0.543 nan 8.270 nan 0.000 0.434 105 S N -0.364 115.012 115.700 -0.539 0.000 2.383 105 S HA -0.124 4.347 4.470 0.001 0.000 0.229 105 S C 1.861 176.337 174.600 -0.208 0.000 1.030 105 S CA 1.823 59.840 58.200 -0.304 0.000 1.002 105 S CB -0.206 62.835 63.200 -0.264 0.000 0.829 105 S HN 0.516 nan 8.310 nan 0.000 0.467 106 S N 1.711 117.282 115.700 -0.216 0.000 2.368 106 S HA 0.084 4.554 4.470 0.001 0.000 0.224 106 S C 2.311 176.694 174.600 -0.362 0.000 1.029 106 S CA 0.994 59.109 58.200 -0.141 0.000 0.988 106 S CB -0.853 62.481 63.200 0.224 0.000 0.838 106 S HN 0.761 nan 8.310 nan 0.000 0.462 107 A N 1.032 123.707 122.820 -0.242 0.000 1.908 107 A HA -0.058 4.262 4.320 0.001 0.000 0.218 107 A C 1.899 179.286 177.584 -0.328 0.000 1.181 107 A CA 1.371 53.236 52.037 -0.287 0.000 0.627 107 A CB -0.959 17.864 19.000 -0.295 0.000 0.818 107 A HN 0.482 nan 8.150 nan 0.000 0.445 108 F N -0.185 119.613 119.950 -0.254 0.000 2.186 108 F HA -0.113 4.414 4.527 0.001 0.000 0.299 108 F C 2.586 178.213 175.800 -0.288 0.000 1.090 108 F CA 1.667 59.541 58.000 -0.211 0.000 1.307 108 F CB -0.032 38.875 39.000 -0.156 0.000 1.019 108 F HN 0.299 nan 8.300 nan 0.000 0.489 109 E N -0.087 119.956 120.200 -0.261 0.000 2.046 109 E HA -0.169 4.182 4.350 0.001 0.000 0.190 109 E C 2.389 178.472 176.600 -0.862 0.000 0.982 109 E CA 0.870 56.975 56.400 -0.492 0.000 0.800 109 E CB -0.266 29.080 29.700 -0.590 0.000 0.756 109 E HN 0.354 nan 8.360 nan 0.000 0.449 110 A N 1.124 123.217 122.820 -1.212 0.000 1.933 110 A HA -0.116 4.204 4.320 0.001 0.000 0.218 110 A C 2.383 179.811 177.584 -0.260 0.000 1.175 110 A CA 1.747 53.265 52.037 -0.865 0.000 0.628 110 A CB -1.118 17.569 19.000 -0.521 0.000 0.814 110 A HN 0.370 nan 8.150 nan 0.000 0.444 111 G N -0.847 107.812 108.800 -0.234 0.000 2.446 111 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 111 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 111 G C 1.621 176.473 174.900 -0.081 0.000 1.168 111 G CA 1.038 46.063 45.100 -0.125 0.000 0.771 111 G HN 0.638 nan 8.290 nan 0.000 0.551 112 Q N -0.922 118.835 119.800 -0.071 0.000 2.119 112 Q HA -0.021 4.320 4.340 0.001 0.000 0.201 112 Q C 2.220 178.240 176.000 0.033 0.000 0.972 112 Q CA 1.005 56.781 55.803 -0.045 0.000 0.847 112 Q CB -0.234 28.497 28.738 -0.011 0.000 0.903 112 Q HN 0.561 nan 8.270 nan 0.000 0.433 113 F N 1.195 121.113 119.950 -0.053 0.000 2.102 113 F HA -0.200 4.327 4.527 0.000 0.000 0.298 113 F C 1.867 177.734 175.800 0.112 0.000 1.105 113 F CA 1.269 59.325 58.000 0.093 0.000 1.239 113 F CB -0.040 39.056 39.000 0.159 0.000 0.991 113 F HN -0.059 nan 8.300 nan 0.000 0.474 114 I N -0.301 120.391 120.570 0.203 0.000 2.226 114 I HA -0.328 3.842 4.170 0.001 0.000 0.245 114 I C 2.354 178.490 176.117 0.031 0.000 1.100 114 I CA 0.973 62.347 61.300 0.123 0.000 1.374 114 I CB -0.433 37.642 38.000 0.126 0.000 1.057 114 I HN 0.211 nan 8.210 nan 0.000 0.413 115 M N -0.043 119.536 119.600 -0.035 0.000 2.117 115 M HA -0.198 4.282 4.480 0.001 0.000 0.262 115 M C 1.870 178.123 176.300 -0.078 0.000 1.065 115 M CA 1.727 56.967 55.300 -0.100 0.000 1.114 115 M CB -1.206 31.203 32.600 -0.318 0.000 1.361 115 M HN 0.185 nan 8.290 nan 0.000 0.408 116 D N -0.684 119.674 120.400 -0.071 0.000 2.117 116 D HA -0.170 4.470 4.640 0.001 0.000 0.197 116 D C 1.915 178.154 176.300 -0.102 0.000 0.987 116 D CA 1.422 55.375 54.000 -0.079 0.000 0.829 116 D CB -0.306 40.463 40.800 -0.052 0.000 0.961 116 D HN 0.357 nan 8.370 nan 0.000 0.460 117 Y N 0.422 120.562 120.300 -0.268 0.000 2.395 117 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 117 Y C 2.075 177.933 175.900 -0.070 0.000 1.123 117 Y CA 0.292 58.259 58.100 -0.222 0.000 1.227 117 Y CB -0.335 37.906 38.460 -0.364 0.000 1.012 117 Y HN -0.021 nan 8.280 nan 0.000 0.552 118 L N -0.398 120.894 121.223 0.114 0.000 2.109 118 L HA -0.010 4.331 4.340 0.001 0.000 0.207 118 L C 1.781 178.735 176.870 0.140 0.000 1.086 118 L CA 1.707 56.640 54.840 0.154 0.000 0.760 118 L CB -0.769 41.402 42.059 0.187 0.000 0.910 118 L HN -0.211 nan 8.230 nan 0.000 0.437 119 K N 0.275 120.715 120.400 0.067 0.000 2.211 119 K HA -0.016 4.304 4.320 0.001 0.000 0.203 119 K C 1.988 178.604 176.600 0.027 0.000 1.050 119 K CA 1.634 57.948 56.287 0.045 0.000 0.945 119 K CB -0.404 32.094 32.500 -0.002 0.000 0.732 119 K HN 0.754 nan 8.250 nan 0.000 0.451 120 T N -2.487 112.054 114.554 -0.022 0.000 3.034 120 T HA 0.154 4.505 4.350 0.001 0.000 0.248 120 T C 1.735 176.423 174.700 -0.021 0.000 1.040 120 T CA -0.110 61.959 62.100 -0.051 0.000 1.107 120 T CB 0.247 69.025 68.868 -0.152 0.000 0.932 120 T HN 0.092 nan 8.240 nan 0.000 0.474 121 R N 1.036 121.536 120.500 0.000 0.000 2.316 121 R HA 0.529 4.869 4.340 0.001 0.000 0.201 121 R C 0.797 177.144 176.300 0.078 0.000 0.888 121 R CA 0.241 56.357 56.100 0.027 0.000 1.041 121 R CB 0.377 30.692 30.300 0.025 0.000 1.115 121 R HN 0.353 nan 8.270 nan 0.000 0.559 122 A N 4.697 127.598 122.820 0.136 0.000 2.451 122 A HA 0.253 4.574 4.320 0.001 0.000 0.266 122 A C -2.151 175.532 177.584 0.164 0.000 1.119 122 A CA -1.106 51.022 52.037 0.151 0.000 0.786 122 A CB -0.221 18.950 19.000 0.285 0.000 1.061 122 A HN -0.037 nan 8.150 nan 0.000 0.503 123 P HA 0.486 nan 4.420 nan 0.000 0.282 123 P C -0.996 176.308 177.300 0.006 0.000 1.274 123 P CA 0.249 63.410 63.100 0.102 0.000 0.770 123 P CB 0.331 32.017 31.700 -0.022 0.000 0.867 124 F N 2.556 122.676 119.950 0.283 0.000 2.654 124 F HA 0.699 5.226 4.527 0.001 0.000 0.334 124 F C -0.026 175.940 175.800 0.278 0.000 1.078 124 F CA -0.242 57.858 58.000 0.168 0.000 0.986 124 F CB 1.519 40.503 39.000 -0.027 0.000 1.362 124 F HN 0.377 nan 8.300 nan 0.000 0.498 125 W N 0.666 122.040 121.300 0.123 0.000 3.217 125 W HA 0.637 5.298 4.660 0.001 0.000 0.323 125 W C -1.968 174.568 176.519 0.028 0.000 1.216 125 W CA -1.093 56.285 57.345 0.054 0.000 1.194 125 W CB 1.128 30.570 29.460 -0.031 0.000 1.397 125 W HN 0.403 nan 8.180 nan 0.000 0.537 126 K N 2.282 122.813 120.400 0.219 0.000 2.106 126 K HA 0.679 4.999 4.320 0.001 0.000 0.246 126 K C 0.026 176.707 176.600 0.135 0.000 0.987 126 K CA -0.756 55.563 56.287 0.053 0.000 0.904 126 K CB 2.267 34.801 32.500 0.057 0.000 1.071 126 K HN 0.657 nan 8.250 nan 0.000 0.453 127 R N 0.000 120.510 120.500 0.017 0.000 2.786 127 R HA 0.000 4.340 4.340 0.001 0.000 0.208 127 R CA 0.000 56.138 56.100 0.063 0.000 0.921 127 R CB 0.000 30.376 30.300 0.127 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535