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 2j8i_1_B DATA FIRST_RESID -17 DATA SEQUENCE SSHHHHHHSS GLVPRGSHMD VEKLRQLYAA GERDFSIVDL RGAVLENINL DATA SEQUENCE SGAILHGAML DEANLQQANL SRADLSGATL NGADLRGANL SKADLSDAIL DATA SEQUENCE DNAILEGAIL DEAVLN 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 -17 S HA 0.000 nan 4.470 nan 0.000 0.327 -17 S C 0.000 174.596 174.600 -0.007 0.000 1.055 -17 S CA 0.000 58.203 58.200 0.005 0.000 1.107 -17 S CB 0.000 63.211 63.200 0.019 0.000 0.593 -16 S N 0.674 116.336 115.700 -0.065 0.000 2.634 -16 S HA 0.102 4.573 4.470 0.002 0.000 0.221 -16 S C 0.164 174.480 174.600 -0.474 0.000 0.952 -16 S CA 0.129 58.228 58.200 -0.168 0.000 0.930 -16 S CB -0.344 62.779 63.200 -0.129 0.000 0.780 -16 S HN 0.708 nan 8.310 nan 0.000 0.498 -15 H N 1.231 120.083 119.070 -0.364 0.000 2.864 -15 H HA 0.297 4.854 4.556 0.001 0.000 0.281 -15 H C 0.557 175.706 175.328 -0.299 0.000 1.093 -15 H CA 0.237 56.026 56.048 -0.431 0.000 1.453 -15 H CB 0.130 29.674 29.762 -0.363 0.000 1.462 -15 H HN 0.459 nan 8.280 nan 0.000 0.480 -14 H N 4.544 123.270 119.070 -0.574 0.000 2.526 -14 H HA 0.066 4.622 4.556 0.001 0.000 0.274 -14 H C 0.140 175.293 175.328 -0.292 0.000 0.999 -14 H CA 0.166 56.034 56.048 -0.300 0.000 1.157 -14 H CB 0.017 29.664 29.762 -0.192 0.000 1.407 -14 H HN 0.849 nan 8.280 nan 0.000 0.568 -13 H N 0.512 119.105 119.070 -0.796 0.000 2.776 -13 H HA -0.204 4.353 4.556 0.002 0.000 0.300 -13 H C -0.543 174.568 175.328 -0.361 0.000 1.161 -13 H CA 1.062 56.870 56.048 -0.399 0.000 1.147 -13 H CB -2.165 27.586 29.762 -0.019 0.000 1.366 -13 H HN 0.828 nan 8.280 nan 0.000 0.397 -12 H N -1.730 117.122 119.070 -0.363 0.000 2.889 -12 H HA -0.118 4.439 4.556 0.001 0.000 0.324 -12 H C -0.114 174.826 175.328 -0.646 0.000 1.274 -12 H CA 1.232 57.042 56.048 -0.396 0.000 1.176 -12 H CB -1.352 28.233 29.762 -0.295 0.000 1.479 -12 H HN 0.590 nan 8.280 nan 0.000 0.438 -11 H N -0.909 118.163 119.070 0.004 0.000 2.961 -11 H HA 0.226 4.783 4.556 0.003 0.000 0.371 -11 H C 0.254 175.583 175.328 0.002 0.000 1.190 -11 H CA -0.843 55.207 56.048 0.003 0.000 1.138 -11 H CB 1.141 30.898 29.762 -0.009 0.000 1.816 -11 H HN 0.398 nan 8.280 nan 0.000 0.551 -10 H N 1.256 120.355 119.070 0.049 0.000 3.058 -10 H HA -0.099 4.457 4.556 0.001 0.000 0.347 -10 H C 0.954 176.150 175.328 -0.220 0.000 1.087 -10 H CA 1.423 57.449 56.048 -0.036 0.000 1.375 -10 H CB 1.092 30.848 29.762 -0.009 0.000 1.312 -10 H HN 0.775 nan 8.280 nan 0.000 0.607 -9 S N 1.805 116.992 115.700 -0.856 0.000 2.400 -9 S HA -0.227 4.244 4.470 0.002 0.000 0.232 -9 S C 2.182 176.499 174.600 -0.471 0.000 1.025 -9 S CA 1.334 58.960 58.200 -0.957 0.000 0.993 -9 S CB -0.461 62.369 63.200 -0.617 0.000 0.808 -9 S HN 0.674 nan 8.310 nan 0.000 0.478 -8 S N 0.848 116.478 115.700 -0.116 0.000 2.474 -8 S HA 0.308 4.779 4.470 0.002 0.000 0.235 -8 S C 1.803 176.404 174.600 0.001 0.000 0.997 -8 S CA 0.708 58.938 58.200 0.050 0.000 0.949 -8 S CB -1.062 62.271 63.200 0.222 0.000 0.766 -8 S HN 1.598 nan 8.310 nan 0.000 0.517 -7 G N 0.920 109.707 108.800 -0.022 0.000 2.159 -7 G HA2 -0.273 3.688 3.960 0.002 0.000 0.256 -7 G HA3 -0.273 3.688 3.960 0.002 0.000 0.256 -7 G C -0.025 174.858 174.900 -0.028 0.000 0.977 -7 G CA 0.171 45.248 45.100 -0.039 0.000 0.652 -7 G HN 0.697 nan 8.290 nan 0.000 0.531 -6 L N 1.298 122.536 121.223 0.024 0.000 2.628 -6 L HA 0.336 4.677 4.340 0.002 0.000 0.274 -6 L C 0.477 177.330 176.870 -0.028 0.000 1.209 -6 L CA -0.066 54.771 54.840 -0.005 0.000 0.930 -6 L CB 0.534 42.579 42.059 -0.023 0.000 1.183 -6 L HN 0.028 nan 8.230 nan 0.000 0.492 -5 V N 7.987 127.871 119.914 -0.050 0.000 2.288 -5 V HA 0.216 4.337 4.120 0.002 0.000 0.266 -5 V C -1.091 174.985 176.094 -0.030 0.000 1.048 -5 V CA -0.876 61.382 62.300 -0.070 0.000 0.842 -5 V CB 0.648 32.416 31.823 -0.091 0.000 1.064 -5 V HN 0.785 nan 8.190 nan 0.000 0.472 -4 P HA -0.044 nan 4.420 nan 0.000 0.241 -4 P C 0.705 178.046 177.300 0.069 0.000 1.191 -4 P CA -0.182 62.949 63.100 0.051 0.000 0.771 -4 P CB 0.248 32.031 31.700 0.139 0.000 0.929 -3 R N 1.196 121.709 120.500 0.021 0.000 2.486 -3 R HA 0.063 4.404 4.340 0.002 0.000 0.304 -3 R C 1.110 177.442 176.300 0.053 0.000 0.913 -3 R CA 1.364 57.488 56.100 0.040 0.000 1.124 -3 R CB -0.866 29.442 30.300 0.013 0.000 0.891 -3 R HN 0.307 nan 8.270 nan 0.000 0.410 -2 G N 2.640 111.482 108.800 0.070 0.000 2.184 -2 G HA2 -0.361 3.600 3.960 0.002 0.000 0.264 -2 G HA3 -0.361 3.600 3.960 0.002 0.000 0.264 -2 G C 0.055 174.994 174.900 0.066 0.000 0.975 -2 G CA 0.509 45.644 45.100 0.059 0.000 0.642 -2 G HN 0.908 nan 8.290 nan 0.000 0.536 -1 S N -0.180 115.567 115.700 0.077 0.000 2.632 -1 S HA 0.541 5.012 4.470 0.002 0.000 0.267 -1 S C 0.162 174.818 174.600 0.094 0.000 1.276 -1 S CA -0.386 57.865 58.200 0.086 0.000 0.998 -1 S CB 1.473 64.722 63.200 0.082 0.000 0.953 -1 S HN 0.561 nan 8.310 nan 0.000 0.547 0 H N 1.485 120.570 119.070 0.026 0.000 2.527 0 H HA 0.536 5.093 4.556 0.003 0.000 0.321 0 H C -0.834 174.503 175.328 0.015 0.000 1.087 0 H CA -0.242 55.816 56.048 0.017 0.000 1.337 0 H CB 0.595 30.362 29.762 0.008 0.000 1.440 0 H HN 0.629 nan 8.280 nan 0.000 0.490 1 M N 3.129 122.538 119.600 -0.319 0.000 2.619 1 M HA 0.156 4.638 4.480 0.002 0.000 0.297 1 M C -0.733 175.455 176.300 -0.188 0.000 1.229 1 M CA -1.083 54.138 55.300 -0.133 0.000 0.860 1 M CB 2.439 34.982 32.600 -0.096 0.000 1.741 1 M HN 0.637 nan 8.290 nan 0.000 0.462 2 D N 0.132 120.500 120.400 -0.054 0.000 2.442 2 D HA 0.273 4.914 4.640 0.002 0.000 0.254 2 D C 0.553 176.814 176.300 -0.066 0.000 1.069 2 D CA -0.772 53.202 54.000 -0.044 0.000 1.017 2 D CB 0.857 41.666 40.800 0.015 0.000 1.172 2 D HN 0.313 nan 8.370 nan 0.000 0.561 3 V N -0.058 119.819 119.914 -0.061 0.000 2.332 3 V HA -0.246 3.875 4.120 0.002 0.000 0.248 3 V C 2.181 178.241 176.094 -0.057 0.000 1.055 3 V CA 2.683 64.939 62.300 -0.074 0.000 1.038 3 V CB -0.624 31.160 31.823 -0.065 0.000 0.651 3 V HN 0.732 nan 8.190 nan 0.000 0.450 4 E N -0.226 119.955 120.200 -0.031 0.000 2.065 4 E HA -0.369 3.983 4.350 0.002 0.000 0.201 4 E C 2.256 178.850 176.600 -0.010 0.000 1.016 4 E CA 2.186 58.578 56.400 -0.014 0.000 0.818 4 E CB -0.230 29.468 29.700 -0.004 0.000 0.749 4 E HN 0.540 nan 8.360 nan 0.000 0.453 5 K N 0.808 121.199 120.400 -0.014 0.000 2.057 5 K HA -0.100 4.221 4.320 0.002 0.000 0.207 5 K C 2.158 178.756 176.600 -0.004 0.000 1.049 5 K CA 1.105 57.388 56.287 -0.007 0.000 0.931 5 K CB -0.600 31.898 32.500 -0.004 0.000 0.714 5 K HN 0.236 nan 8.250 nan 0.000 0.440 6 L N 0.345 121.531 121.223 -0.060 0.000 1.994 6 L HA -0.219 4.122 4.340 0.002 0.000 0.208 6 L C 2.356 179.190 176.870 -0.059 0.000 1.071 6 L CA 1.547 56.299 54.840 -0.147 0.000 0.745 6 L CB -0.243 41.657 42.059 -0.265 0.000 0.892 6 L HN 0.246 nan 8.230 nan 0.000 0.431 7 R N -0.640 119.835 120.500 -0.042 0.000 2.103 7 R HA -0.245 4.097 4.340 0.002 0.000 0.242 7 R C 2.223 178.587 176.300 0.107 0.000 1.142 7 R CA 1.924 58.035 56.100 0.019 0.000 0.960 7 R CB -0.401 29.893 30.300 -0.010 0.000 0.858 7 R HN 0.561 nan 8.270 nan 0.000 0.439 8 Q N 0.355 120.207 119.800 0.086 0.000 2.084 8 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 8 Q C 2.262 178.369 176.000 0.178 0.000 0.978 8 Q CA 1.255 57.126 55.803 0.113 0.000 0.844 8 Q CB -0.055 28.722 28.738 0.064 0.000 0.898 8 Q HN 0.356 nan 8.270 nan 0.000 0.426 9 L N -0.973 120.367 121.223 0.196 0.000 2.072 9 L HA -0.180 4.161 4.340 0.002 0.000 0.205 9 L C 2.325 179.424 176.870 0.383 0.000 1.079 9 L CA 1.058 56.074 54.840 0.292 0.000 0.752 9 L CB -0.490 41.799 42.059 0.384 0.000 0.906 9 L HN 0.260 nan 8.230 nan 0.000 0.436 10 Y N 0.956 121.437 120.300 0.302 0.000 2.165 10 Y HA -0.294 4.257 4.550 0.002 0.000 0.286 10 Y C 2.476 178.475 175.900 0.164 0.000 1.155 10 Y CA 1.409 59.664 58.100 0.258 0.000 1.164 10 Y CB -0.206 38.335 38.460 0.136 0.000 0.978 10 Y HN 0.121 nan 8.280 nan 0.000 0.513 11 A N -0.254 122.766 122.820 0.332 0.000 2.121 11 A HA 0.062 4.383 4.320 0.002 0.000 0.218 11 A C 2.100 179.765 177.584 0.135 0.000 1.154 11 A CA 1.259 53.428 52.037 0.220 0.000 0.679 11 A CB -1.094 18.017 19.000 0.184 0.000 0.795 11 A HN 0.518 nan 8.150 nan 0.000 0.458 12 A N -2.012 120.898 122.820 0.150 0.000 2.275 12 A HA 0.447 4.769 4.320 0.002 0.000 0.212 12 A C 1.657 179.275 177.584 0.057 0.000 1.201 12 A CA 1.072 53.181 52.037 0.120 0.000 0.843 12 A CB -0.670 18.465 19.000 0.226 0.000 0.873 12 A HN 1.723 nan 8.150 nan 0.000 0.492 13 G N -0.597 108.204 108.800 0.002 0.000 2.194 13 G HA2 -0.224 3.737 3.960 0.002 0.000 0.236 13 G HA3 -0.224 3.737 3.960 0.002 0.000 0.236 13 G C 0.091 174.939 174.900 -0.088 0.000 0.987 13 G CA 0.285 45.361 45.100 -0.039 0.000 0.635 13 G HN 0.630 nan 8.290 nan 0.000 0.520 14 E N 0.622 120.795 120.200 -0.044 0.000 2.415 14 E HA 0.523 4.874 4.350 0.002 0.000 0.263 14 E C 1.469 177.966 176.600 -0.172 0.000 0.995 14 E CA 0.020 56.356 56.400 -0.106 0.000 0.915 14 E CB 0.384 30.050 29.700 -0.057 0.000 0.951 14 E HN 0.235 nan 8.360 nan 0.000 0.449 15 R N 2.661 123.007 120.500 -0.256 0.000 2.453 15 R HA 0.103 4.444 4.340 0.002 0.000 0.233 15 R C -0.397 175.767 176.300 -0.227 0.000 0.895 15 R CA -0.083 55.939 56.100 -0.130 0.000 1.028 15 R CB 0.182 30.439 30.300 -0.071 0.000 1.255 15 R HN 0.452 nan 8.270 nan 0.000 0.571 16 D N 0.698 120.854 120.400 -0.407 0.000 2.494 16 D HA 0.107 4.748 4.640 0.002 0.000 0.217 16 D C -0.606 175.424 176.300 -0.449 0.000 1.153 16 D CA -0.266 53.569 54.000 -0.274 0.000 0.954 16 D CB -0.170 40.566 40.800 -0.106 0.000 1.034 16 D HN -0.101 nan 8.370 nan 0.000 0.518 17 F N 1.203 121.201 119.950 0.081 0.000 2.925 17 F HA 0.152 4.681 4.527 0.002 0.000 0.302 17 F C 1.166 177.002 175.800 0.060 0.000 1.189 17 F CA -0.722 57.318 58.000 0.066 0.000 1.346 17 F CB -0.359 38.681 39.000 0.067 0.000 0.954 17 F HN 0.064 nan 8.300 nan 0.000 0.506 18 S N 0.577 116.369 115.700 0.153 0.000 2.572 18 S HA 0.265 4.736 4.470 0.002 0.000 0.279 18 S C 1.162 175.831 174.600 0.115 0.000 1.341 18 S CA -0.211 58.079 58.200 0.151 0.000 1.043 18 S CB 0.408 63.704 63.200 0.160 0.000 0.887 18 S HN 0.724 nan 8.310 nan 0.000 0.516 19 I N -2.055 118.561 120.570 0.077 0.000 5.931 19 I HA -0.253 3.918 4.170 0.002 0.000 0.199 19 I C 0.095 176.241 176.117 0.049 0.000 1.808 19 I CA 0.516 61.839 61.300 0.038 0.000 2.065 19 I CB -2.834 35.185 38.000 0.032 0.000 3.387 19 I HN 0.629 nan 8.210 nan 0.000 0.216 20 V N -1.125 118.833 119.914 0.074 0.000 3.096 20 V HA 0.389 4.510 4.120 0.002 0.000 0.306 20 V C 0.670 176.773 176.094 0.015 0.000 1.088 20 V CA 0.341 62.678 62.300 0.062 0.000 1.129 20 V CB 1.268 33.150 31.823 0.098 0.000 1.014 20 V HN 0.375 nan 8.190 nan 0.000 0.486 21 D N 2.450 122.848 120.400 -0.004 0.000 2.396 21 D HA 0.402 5.043 4.640 0.002 0.000 0.225 21 D C -0.075 176.109 176.300 -0.193 0.000 1.121 21 D CA -0.060 53.923 54.000 -0.028 0.000 0.853 21 D CB 0.710 41.568 40.800 0.097 0.000 1.043 21 D HN 0.663 nan 8.370 nan 0.000 0.500 22 L N 3.644 124.782 121.223 -0.141 0.000 3.288 22 L HA 0.306 4.647 4.340 0.002 0.000 0.293 22 L C 0.682 177.495 176.870 -0.096 0.000 1.294 22 L CA -0.434 54.297 54.840 -0.181 0.000 1.006 22 L CB 0.304 42.276 42.059 -0.145 0.000 1.407 22 L HN 0.047 nan 8.230 nan 0.000 0.592 23 R N 0.374 120.849 120.500 -0.042 0.000 2.522 23 R HA 0.279 4.620 4.340 0.002 0.000 0.284 23 R C 1.324 177.629 176.300 0.008 0.000 1.032 23 R CA 0.881 56.979 56.100 -0.002 0.000 1.049 23 R CB 0.374 30.691 30.300 0.028 0.000 0.956 23 R HN 0.364 nan 8.270 nan 0.000 0.422 24 G N 1.361 110.160 108.800 -0.002 0.000 2.189 24 G HA2 -0.358 3.603 3.960 0.002 0.000 0.267 24 G HA3 -0.358 3.603 3.960 0.002 0.000 0.267 24 G C 0.324 175.218 174.900 -0.010 0.000 0.975 24 G CA 0.177 45.278 45.100 0.002 0.000 0.644 24 G HN 0.876 nan 8.290 nan 0.000 0.537 25 A N -0.435 122.365 122.820 -0.034 0.000 2.445 25 A HA 0.580 4.901 4.320 0.002 0.000 0.242 25 A C 0.679 178.236 177.584 -0.045 0.000 1.075 25 A CA 0.585 52.591 52.037 -0.051 0.000 0.777 25 A CB 0.822 19.765 19.000 -0.095 0.000 1.013 25 A HN 1.148 nan 8.150 nan 0.000 0.493 26 V N 3.709 123.597 119.914 -0.043 0.000 2.258 26 V HA 0.177 4.298 4.120 0.002 0.000 0.258 26 V C 0.339 176.401 176.094 -0.053 0.000 1.121 26 V CA 0.290 62.567 62.300 -0.039 0.000 0.942 26 V CB -0.352 31.454 31.823 -0.027 0.000 1.170 26 V HN 0.736 nan 8.190 nan 0.000 0.487 27 L N 2.231 123.417 121.223 -0.062 0.000 3.014 27 L HA 0.374 4.715 4.340 0.002 0.000 0.263 27 L C 1.023 177.850 176.870 -0.073 0.000 1.207 27 L CA -0.025 54.767 54.840 -0.080 0.000 1.017 27 L CB 0.336 42.336 42.059 -0.099 0.000 1.360 27 L HN 0.555 nan 8.230 nan 0.000 0.560 28 E N 1.740 121.907 120.200 -0.056 0.000 2.568 28 E HA -0.141 4.211 4.350 0.002 0.000 0.262 28 E C 0.283 176.851 176.600 -0.054 0.000 0.961 28 E CA 0.360 56.731 56.400 -0.048 0.000 0.945 28 E CB 0.315 29.993 29.700 -0.036 0.000 0.924 28 E HN 0.326 nan 8.360 nan 0.000 0.467 29 N N 1.552 120.220 118.700 -0.053 0.000 2.857 29 N HA -0.295 4.447 4.740 0.002 0.000 0.242 29 N C 0.237 175.700 175.510 -0.078 0.000 0.983 29 N CA 1.052 54.068 53.050 -0.056 0.000 0.934 29 N CB -1.686 36.775 38.487 -0.043 0.000 1.115 29 N HN 0.555 nan 8.380 nan 0.000 0.593 30 I N 1.629 122.138 120.570 -0.101 0.000 2.815 30 I HA -0.085 4.087 4.170 0.002 0.000 0.291 30 I C 0.765 176.767 176.117 -0.192 0.000 1.209 30 I CA 0.130 61.339 61.300 -0.152 0.000 1.431 30 I CB 0.389 38.283 38.000 -0.177 0.000 1.351 30 I HN 0.043 nan 8.210 nan 0.000 0.585 31 N N 7.696 126.235 118.700 -0.270 0.000 2.437 31 N HA 0.234 4.976 4.740 0.002 0.000 0.243 31 N C -0.495 174.594 175.510 -0.701 0.000 1.041 31 N CA -0.053 52.787 53.050 -0.351 0.000 0.940 31 N CB 0.479 38.812 38.487 -0.257 0.000 1.133 31 N HN 0.608 nan 8.380 nan 0.000 0.506 32 L N 1.890 122.854 121.223 -0.432 0.000 3.202 32 L HA 0.219 4.561 4.340 0.002 0.000 0.278 32 L C 0.380 177.251 176.870 0.001 0.000 1.268 32 L CA -0.376 54.248 54.840 -0.361 0.000 1.034 32 L CB -0.026 41.920 42.059 -0.187 0.000 1.407 32 L HN 0.483 nan 8.230 nan 0.000 0.581 33 S N -0.264 115.455 115.700 0.032 0.000 2.544 33 S HA 0.289 4.761 4.470 0.002 0.000 0.290 33 S C 1.402 176.148 174.600 0.242 0.000 1.276 33 S CA 0.396 58.674 58.200 0.131 0.000 1.075 33 S CB 0.986 64.249 63.200 0.105 0.000 0.849 33 S HN 0.625 nan 8.310 nan 0.000 0.494 34 G N 1.849 110.745 108.800 0.159 0.000 2.179 34 G HA2 -0.106 3.855 3.960 0.002 0.000 0.260 34 G HA3 -0.106 3.855 3.960 0.002 0.000 0.260 34 G C 0.375 175.377 174.900 0.169 0.000 0.977 34 G CA 0.041 45.223 45.100 0.137 0.000 0.641 34 G HN 1.759 nan 8.290 nan 0.000 0.533 35 A N 0.041 123.019 122.820 0.264 0.000 2.498 35 A HA 0.586 4.907 4.320 0.002 0.000 0.239 35 A C 0.628 178.345 177.584 0.222 0.000 1.068 35 A CA 0.263 52.493 52.037 0.323 0.000 0.766 35 A CB 0.182 19.433 19.000 0.418 0.000 1.003 35 A HN 0.819 nan 8.150 nan 0.000 0.497 36 I N 2.442 123.138 120.570 0.211 0.000 2.312 36 I HA 0.152 4.323 4.170 0.002 0.000 0.291 36 I C -0.060 176.188 176.117 0.218 0.000 1.031 36 I CA 0.303 61.700 61.300 0.162 0.000 1.293 36 I CB 0.624 38.683 38.000 0.098 0.000 1.403 36 I HN 0.545 nan 8.210 nan 0.000 0.484 37 L N 6.065 127.401 121.223 0.188 0.000 3.288 37 L HA 0.197 4.538 4.340 0.002 0.000 0.293 37 L C 0.227 177.179 176.870 0.138 0.000 1.294 37 L CA -0.537 54.403 54.840 0.167 0.000 1.006 37 L CB -0.233 41.897 42.059 0.117 0.000 1.407 37 L HN 0.564 nan 8.230 nan 0.000 0.592 38 H N 1.103 120.212 119.070 0.065 0.000 3.157 38 H HA 0.208 4.765 4.556 0.002 0.000 0.299 38 H C 1.389 176.742 175.328 0.042 0.000 0.961 38 H CA 1.157 57.232 56.048 0.045 0.000 1.428 38 H CB 0.569 30.354 29.762 0.038 0.000 1.459 38 H HN 0.411 nan 8.280 nan 0.000 0.566 39 G N 2.625 111.182 108.800 -0.405 0.000 2.189 39 G HA2 -0.294 3.667 3.960 0.002 0.000 0.267 39 G HA3 -0.294 3.667 3.960 0.002 0.000 0.267 39 G C 0.550 175.386 174.900 -0.107 0.000 0.975 39 G CA 0.403 45.319 45.100 -0.307 0.000 0.644 39 G HN 1.045 nan 8.290 nan 0.000 0.537 40 A N -0.068 122.727 122.820 -0.042 0.000 2.483 40 A HA 0.642 4.963 4.320 0.002 0.000 0.238 40 A C 0.701 178.274 177.584 -0.019 0.000 1.070 40 A CA 0.617 52.651 52.037 -0.004 0.000 0.770 40 A CB 0.179 19.193 19.000 0.025 0.000 1.008 40 A HN 0.625 nan 8.150 nan 0.000 0.497 41 M N 2.528 122.119 119.600 -0.014 0.000 2.055 41 M HA 0.305 4.787 4.480 0.002 0.000 0.347 41 M C -0.543 175.743 176.300 -0.023 0.000 1.123 41 M CA 0.299 55.590 55.300 -0.016 0.000 1.035 41 M CB 0.651 33.249 32.600 -0.003 0.000 1.484 41 M HN 0.584 nan 8.290 nan 0.000 0.428 42 L N 1.497 122.706 121.223 -0.024 0.000 3.168 42 L HA 0.249 4.590 4.340 0.002 0.000 0.277 42 L C -0.389 176.468 176.870 -0.022 0.000 1.245 42 L CA -0.355 54.467 54.840 -0.030 0.000 1.035 42 L CB 0.267 42.308 42.059 -0.031 0.000 1.399 42 L HN 0.543 nan 8.230 nan 0.000 0.580 43 D N 2.197 122.588 120.400 -0.014 0.000 2.533 43 D HA -0.041 4.601 4.640 0.002 0.000 0.236 43 D C 0.843 177.137 176.300 -0.010 0.000 1.137 43 D CA 0.648 54.642 54.000 -0.010 0.000 0.867 43 D CB 0.445 41.242 40.800 -0.004 0.000 1.170 43 D HN 0.255 nan 8.370 nan 0.000 0.474 44 E N -1.444 118.750 120.200 -0.010 0.000 2.883 44 E HA -0.273 4.078 4.350 0.002 0.000 0.271 44 E C -0.162 176.429 176.600 -0.015 0.000 1.049 44 E CA 0.615 57.009 56.400 -0.010 0.000 0.817 44 E CB -1.588 28.109 29.700 -0.005 0.000 1.407 44 E HN 0.517 nan 8.360 nan 0.000 0.434 45 A N 1.489 124.296 122.820 -0.022 0.000 2.445 45 A HA 0.222 4.543 4.320 0.002 0.000 0.242 45 A C 0.461 178.027 177.584 -0.029 0.000 1.075 45 A CA -0.068 51.951 52.037 -0.031 0.000 0.777 45 A CB 0.416 19.390 19.000 -0.042 0.000 1.013 45 A HN 0.202 nan 8.150 nan 0.000 0.493 46 N N 1.784 120.465 118.700 -0.032 0.000 2.469 46 N HA 0.271 5.012 4.740 0.002 0.000 0.239 46 N C -0.497 174.989 175.510 -0.040 0.000 1.053 46 N CA -0.034 52.998 53.050 -0.031 0.000 0.937 46 N CB 0.103 38.573 38.487 -0.028 0.000 1.163 46 N HN 0.541 nan 8.380 nan 0.000 0.509 47 L N 2.283 123.483 121.223 -0.038 0.000 3.017 47 L HA 0.248 4.589 4.340 0.002 0.000 0.255 47 L C 0.520 177.367 176.870 -0.039 0.000 1.247 47 L CA -0.231 54.582 54.840 -0.045 0.000 1.038 47 L CB 0.028 42.060 42.059 -0.044 0.000 1.380 47 L HN 0.389 nan 8.230 nan 0.000 0.548 48 Q N 0.982 120.762 119.800 -0.033 0.000 2.283 48 Q HA -0.054 4.287 4.340 0.002 0.000 0.301 48 Q C 0.285 176.266 176.000 -0.032 0.000 1.063 48 Q CA 0.288 56.075 55.803 -0.028 0.000 0.952 48 Q CB 0.344 29.067 28.738 -0.024 0.000 1.166 48 Q HN 0.184 nan 8.270 nan 0.000 0.381 49 Q N -1.665 118.118 119.800 -0.028 0.000 2.393 49 Q HA -0.250 4.091 4.340 0.002 0.000 0.235 49 Q C -0.506 175.471 176.000 -0.038 0.000 0.823 49 Q CA 1.246 57.032 55.803 -0.029 0.000 1.284 49 Q CB -1.947 26.776 28.738 -0.026 0.000 1.669 49 Q HN 0.781 nan 8.270 nan 0.000 0.597 50 A N 1.491 124.284 122.820 -0.046 0.000 2.462 50 A HA 0.314 4.635 4.320 0.002 0.000 0.243 50 A C 0.560 178.111 177.584 -0.055 0.000 1.076 50 A CA 0.012 52.011 52.037 -0.063 0.000 0.773 50 A CB 0.266 19.223 19.000 -0.072 0.000 1.010 50 A HN 0.223 nan 8.150 nan 0.000 0.493 51 N N 1.930 120.589 118.700 -0.069 0.000 2.415 51 N HA 0.281 5.022 4.740 0.002 0.000 0.246 51 N C -0.436 175.043 175.510 -0.051 0.000 1.078 51 N CA -0.005 53.014 53.050 -0.051 0.000 0.942 51 N CB 0.136 38.593 38.487 -0.050 0.000 1.140 51 N HN 0.544 nan 8.380 nan 0.000 0.501 52 L N 1.886 123.094 121.223 -0.025 0.000 3.110 52 L HA 0.205 4.546 4.340 0.002 0.000 0.266 52 L C 0.495 177.373 176.870 0.014 0.000 1.257 52 L CA -0.347 54.489 54.840 -0.008 0.000 1.038 52 L CB 0.013 42.066 42.059 -0.010 0.000 1.395 52 L HN 0.454 nan 8.230 nan 0.000 0.566 53 S N 0.374 116.084 115.700 0.016 0.000 2.537 53 S HA 0.161 4.632 4.470 0.002 0.000 0.286 53 S C 1.068 175.691 174.600 0.039 0.000 1.299 53 S CA -0.388 57.827 58.200 0.024 0.000 1.067 53 S CB 0.634 63.847 63.200 0.021 0.000 0.864 53 S HN 0.507 nan 8.310 nan 0.000 0.494 54 R N -0.828 119.693 120.500 0.035 0.000 3.989 54 R HA -0.178 4.164 4.340 0.002 0.000 0.377 54 R C 0.451 176.782 176.300 0.053 0.000 1.158 54 R CA 1.003 57.126 56.100 0.039 0.000 1.035 54 R CB -2.610 27.713 30.300 0.039 0.000 1.557 54 R HN 1.022 nan 8.270 nan 0.000 0.551 55 A N 1.581 124.435 122.820 0.057 0.000 2.388 55 A HA 0.234 4.555 4.320 0.002 0.000 0.257 55 A C 0.221 177.846 177.584 0.068 0.000 1.095 55 A CA -0.144 51.937 52.037 0.074 0.000 0.791 55 A CB 0.541 19.582 19.000 0.068 0.000 1.029 55 A HN 0.161 nan 8.150 nan 0.000 0.489 56 D N 2.245 122.696 120.400 0.084 0.000 2.411 56 D HA 0.330 4.972 4.640 0.002 0.000 0.225 56 D C -0.049 176.314 176.300 0.105 0.000 1.156 56 D CA 0.035 54.088 54.000 0.088 0.000 0.874 56 D CB 0.222 41.075 40.800 0.088 0.000 1.034 56 D HN 0.358 nan 8.370 nan 0.000 0.502 57 L N 2.593 123.866 121.223 0.083 0.000 2.818 57 L HA 0.128 4.470 4.340 0.002 0.000 0.243 57 L C 0.654 177.565 176.870 0.068 0.000 1.185 57 L CA -0.313 54.567 54.840 0.068 0.000 0.988 57 L CB 0.016 42.099 42.059 0.039 0.000 1.292 57 L HN 0.298 nan 8.230 nan 0.000 0.519 58 S N -0.203 115.569 115.700 0.121 0.000 2.544 58 S HA 0.279 4.750 4.470 0.002 0.000 0.290 58 S C 1.431 176.074 174.600 0.071 0.000 1.276 58 S CA 0.164 58.447 58.200 0.138 0.000 1.075 58 S CB 0.841 64.168 63.200 0.210 0.000 0.849 58 S HN 0.572 nan 8.310 nan 0.000 0.494 59 G N 1.697 110.501 108.800 0.005 0.000 2.189 59 G HA2 -0.112 3.849 3.960 0.002 0.000 0.267 59 G HA3 -0.112 3.849 3.960 0.002 0.000 0.267 59 G C 0.377 175.209 174.900 -0.114 0.000 0.975 59 G CA 0.117 45.168 45.100 -0.080 0.000 0.644 59 G HN 1.654 nan 8.290 nan 0.000 0.537 60 A N -0.448 122.330 122.820 -0.071 0.000 2.386 60 A HA 0.679 5.000 4.320 0.002 0.000 0.248 60 A C 0.694 178.256 177.584 -0.035 0.000 1.082 60 A CA 1.209 53.213 52.037 -0.054 0.000 0.789 60 A CB 0.637 19.625 19.000 -0.020 0.000 1.025 60 A HN 1.231 nan 8.150 nan 0.000 0.490 61 T N 1.267 115.803 114.554 -0.031 0.000 2.758 61 T HA 0.543 4.894 4.350 0.002 0.000 0.285 61 T C -0.261 174.429 174.700 -0.017 0.000 0.981 61 T CA -0.291 61.796 62.100 -0.021 0.000 0.965 61 T CB -0.272 68.584 68.868 -0.020 0.000 0.927 61 T HN 0.426 nan 8.240 nan 0.000 0.448 62 L N 4.781 125.996 121.223 -0.013 0.000 3.255 62 L HA 0.399 4.741 4.340 0.002 0.000 0.293 62 L C 0.287 177.150 176.870 -0.010 0.000 1.302 62 L CA -0.553 54.279 54.840 -0.013 0.000 0.977 62 L CB 0.022 42.074 42.059 -0.012 0.000 1.390 62 L HN 0.536 nan 8.230 nan 0.000 0.588 63 N N 1.539 120.233 118.700 -0.009 0.000 2.386 63 N HA 0.243 4.984 4.740 0.002 0.000 0.273 63 N C 1.284 176.790 175.510 -0.007 0.000 1.331 63 N CA 1.319 54.365 53.050 -0.007 0.000 0.891 63 N CB 0.447 38.931 38.487 -0.006 0.000 1.139 63 N HN 0.444 nan 8.380 nan 0.000 0.487 64 G N 0.889 109.684 108.800 -0.007 0.000 2.160 64 G HA2 -0.245 3.716 3.960 0.002 0.000 0.251 64 G HA3 -0.245 3.716 3.960 0.002 0.000 0.251 64 G C 0.293 175.187 174.900 -0.009 0.000 1.008 64 G CA 0.165 45.261 45.100 -0.007 0.000 0.724 64 G HN 0.854 nan 8.290 nan 0.000 0.514 65 A N -0.405 122.408 122.820 -0.011 0.000 2.351 65 A HA 0.553 4.874 4.320 0.002 0.000 0.257 65 A C 0.280 177.855 177.584 -0.014 0.000 1.087 65 A CA 0.346 52.374 52.037 -0.015 0.000 0.798 65 A CB 0.592 19.581 19.000 -0.017 0.000 1.033 65 A HN 0.383 nan 8.150 nan 0.000 0.488 66 D N 1.717 122.107 120.400 -0.017 0.000 2.443 66 D HA 0.401 5.042 4.640 0.002 0.000 0.221 66 D C -0.190 176.099 176.300 -0.019 0.000 1.097 66 D CA -0.016 53.975 54.000 -0.016 0.000 0.865 66 D CB 0.502 41.293 40.800 -0.016 0.000 1.034 66 D HN 0.353 nan 8.370 nan 0.000 0.511 67 L N 3.326 124.539 121.223 -0.016 0.000 2.965 67 L HA 0.299 4.640 4.340 0.002 0.000 0.254 67 L C 0.947 177.808 176.870 -0.015 0.000 1.220 67 L CA -0.381 54.449 54.840 -0.017 0.000 1.023 67 L CB 0.122 42.172 42.059 -0.014 0.000 1.355 67 L HN 0.076 nan 8.230 nan 0.000 0.545 68 R N 0.584 121.075 120.500 -0.014 0.000 2.502 68 R HA 0.130 4.471 4.340 0.002 0.000 0.292 68 R C 1.318 177.610 176.300 -0.014 0.000 0.998 68 R CA 0.883 56.976 56.100 -0.013 0.000 1.056 68 R CB 0.118 30.411 30.300 -0.012 0.000 0.939 68 R HN 0.356 nan 8.270 nan 0.000 0.411 69 G N 1.707 110.499 108.800 -0.012 0.000 2.187 69 G HA2 -0.358 3.603 3.960 0.002 0.000 0.261 69 G HA3 -0.358 3.603 3.960 0.002 0.000 0.261 69 G C 0.263 175.155 174.900 -0.015 0.000 1.000 69 G CA 0.325 45.417 45.100 -0.012 0.000 0.718 69 G HN 0.852 nan 8.290 nan 0.000 0.519 70 A N -0.402 122.409 122.820 -0.016 0.000 2.371 70 A HA 0.586 4.907 4.320 0.002 0.000 0.257 70 A C 0.538 178.114 177.584 -0.014 0.000 1.089 70 A CA 0.159 52.184 52.037 -0.019 0.000 0.794 70 A CB 0.435 19.423 19.000 -0.021 0.000 1.029 70 A HN 0.614 nan 8.150 nan 0.000 0.488 71 N N 1.732 120.423 118.700 -0.015 0.000 2.500 71 N HA 0.319 5.060 4.740 0.002 0.000 0.236 71 N C -0.639 174.868 175.510 -0.005 0.000 1.022 71 N CA -0.156 52.889 53.050 -0.009 0.000 0.935 71 N CB 0.240 38.722 38.487 -0.008 0.000 1.147 71 N HN 0.511 nan 8.380 nan 0.000 0.512 72 L N 1.725 122.947 121.223 -0.002 0.000 2.984 72 L HA 0.287 4.628 4.340 0.002 0.000 0.246 72 L C 0.295 177.170 176.870 0.008 0.000 1.268 72 L CA -0.226 54.616 54.840 0.003 0.000 1.054 72 L CB -0.016 42.045 42.059 0.003 0.000 1.393 72 L HN 0.318 nan 8.230 nan 0.000 0.532 73 S N 0.905 116.610 115.700 0.008 0.000 2.525 73 S HA 0.067 4.538 4.470 0.002 0.000 0.285 73 S C 0.865 175.473 174.600 0.014 0.000 1.283 73 S CA -0.172 58.034 58.200 0.010 0.000 1.072 73 S CB 0.297 63.502 63.200 0.009 0.000 0.867 73 S HN 0.411 nan 8.310 nan 0.000 0.492 74 K N -0.724 119.684 120.400 0.013 0.000 3.193 74 K HA -0.233 4.088 4.320 0.002 0.000 0.294 74 K C 0.267 176.880 176.600 0.020 0.000 1.185 74 K CA 0.662 56.958 56.287 0.015 0.000 0.866 74 K CB -1.815 30.694 32.500 0.015 0.000 1.227 74 K HN 0.747 nan 8.250 nan 0.000 0.467 75 A N 1.327 124.159 122.820 0.021 0.000 2.371 75 A HA 0.239 4.560 4.320 0.002 0.000 0.257 75 A C -0.044 177.557 177.584 0.028 0.000 1.089 75 A CA -0.244 51.809 52.037 0.027 0.000 0.794 75 A CB 0.541 19.555 19.000 0.024 0.000 1.029 75 A HN 0.200 nan 8.150 nan 0.000 0.488 76 D N 1.667 122.089 120.400 0.036 0.000 2.359 76 D HA 0.401 5.042 4.640 0.002 0.000 0.230 76 D C 0.002 176.327 176.300 0.042 0.000 1.118 76 D CA 0.008 54.032 54.000 0.039 0.000 0.844 76 D CB 0.578 41.405 40.800 0.045 0.000 1.059 76 D HN 0.367 nan 8.370 nan 0.000 0.493 77 L N 2.254 123.497 121.223 0.033 0.000 2.872 77 L HA 0.198 4.539 4.340 0.002 0.000 0.245 77 L C 0.653 177.541 176.870 0.029 0.000 1.211 77 L CA -0.303 54.554 54.840 0.028 0.000 1.013 77 L CB 0.241 42.311 42.059 0.018 0.000 1.326 77 L HN 0.164 nan 8.230 nan 0.000 0.525 78 S N 1.416 117.139 115.700 0.038 0.000 2.673 78 S HA -0.078 4.394 4.470 0.002 0.000 0.308 78 S C 0.554 175.178 174.600 0.039 0.000 1.246 78 S CA 0.229 58.452 58.200 0.038 0.000 1.077 78 S CB -0.019 63.210 63.200 0.048 0.000 0.814 78 S HN 0.466 nan 8.310 nan 0.000 0.503 79 D N -0.510 119.906 120.400 0.026 0.000 3.077 79 D HA -0.196 4.445 4.640 0.002 0.000 0.217 79 D C 0.295 176.599 176.300 0.008 0.000 1.162 79 D CA 1.258 55.269 54.000 0.019 0.000 0.943 79 D CB -1.457 39.358 40.800 0.026 0.000 1.122 79 D HN 0.711 nan 8.370 nan 0.000 0.413 80 A N 0.237 123.063 122.820 0.009 0.000 2.425 80 A HA 0.486 4.808 4.320 0.002 0.000 0.249 80 A C 0.592 178.175 177.584 -0.002 0.000 1.084 80 A CA -0.089 51.948 52.037 0.001 0.000 0.781 80 A CB 0.426 19.430 19.000 0.006 0.000 1.019 80 A HN 0.230 nan 8.150 nan 0.000 0.490 81 I N 2.477 123.042 120.570 -0.008 0.000 2.297 81 I HA 0.152 4.323 4.170 0.002 0.000 0.291 81 I C 0.407 176.521 176.117 -0.006 0.000 1.033 81 I CA 0.294 61.590 61.300 -0.006 0.000 1.253 81 I CB 0.882 38.877 38.000 -0.009 0.000 1.396 81 I HN 0.611 nan 8.210 nan 0.000 0.476 82 L N 4.442 125.663 121.223 -0.003 0.000 2.808 82 L HA 0.213 4.554 4.340 0.002 0.000 0.246 82 L C -0.177 176.691 176.870 -0.003 0.000 1.153 82 L CA -0.307 54.531 54.840 -0.003 0.000 0.956 82 L CB -0.145 41.913 42.059 -0.001 0.000 1.270 82 L HN 0.522 nan 8.230 nan 0.000 0.528 83 D N 2.064 122.462 120.400 -0.003 0.000 2.662 83 D HA -0.086 4.556 4.640 0.002 0.000 0.233 83 D C 0.734 177.031 176.300 -0.004 0.000 1.129 83 D CA 0.671 54.669 54.000 -0.003 0.000 0.851 83 D CB 0.115 40.913 40.800 -0.003 0.000 1.152 83 D HN 0.114 nan 8.370 nan 0.000 0.507 84 N N -0.531 118.167 118.700 -0.003 0.000 2.863 84 N HA -0.216 4.525 4.740 0.002 0.000 0.245 84 N C -0.175 175.332 175.510 -0.005 0.000 1.001 84 N CA 1.149 54.197 53.050 -0.004 0.000 0.901 84 N CB -1.320 37.165 38.487 -0.004 0.000 1.124 84 N HN 0.585 nan 8.380 nan 0.000 0.582 85 A N 0.631 123.448 122.820 -0.005 0.000 2.425 85 A HA 0.508 4.829 4.320 0.002 0.000 0.249 85 A C 0.643 178.223 177.584 -0.006 0.000 1.084 85 A CA -0.060 51.973 52.037 -0.007 0.000 0.781 85 A CB 0.196 19.192 19.000 -0.007 0.000 1.019 85 A HN 0.260 nan 8.150 nan 0.000 0.490 86 I N 2.551 123.117 120.570 -0.008 0.000 2.304 86 I HA 0.182 4.353 4.170 0.002 0.000 0.291 86 I C 0.383 176.496 176.117 -0.008 0.000 1.018 86 I CA 0.231 61.527 61.300 -0.007 0.000 1.260 86 I CB 1.035 39.030 38.000 -0.008 0.000 1.390 86 I HN 0.600 nan 8.210 nan 0.000 0.475 87 L N 5.449 126.668 121.223 -0.006 0.000 2.808 87 L HA 0.272 4.613 4.340 0.002 0.000 0.246 87 L C 0.432 177.298 176.870 -0.006 0.000 1.153 87 L CA -0.077 54.759 54.840 -0.006 0.000 0.956 87 L CB -0.168 41.888 42.059 -0.004 0.000 1.270 87 L HN 0.569 nan 8.230 nan 0.000 0.528 88 E N 1.121 121.317 120.200 -0.006 0.000 2.480 88 E HA 0.165 4.517 4.350 0.002 0.000 0.258 88 E C 1.146 177.743 176.600 -0.006 0.000 0.984 88 E CA 0.693 57.090 56.400 -0.005 0.000 0.930 88 E CB 0.401 30.098 29.700 -0.005 0.000 0.936 88 E HN 0.346 nan 8.360 nan 0.000 0.466 89 G N 2.240 111.037 108.800 -0.005 0.000 2.179 89 G HA2 -0.338 3.623 3.960 0.002 0.000 0.260 89 G HA3 -0.338 3.623 3.960 0.002 0.000 0.260 89 G C 0.418 175.315 174.900 -0.006 0.000 0.977 89 G CA 0.012 45.109 45.100 -0.005 0.000 0.641 89 G HN 0.807 nan 8.290 nan 0.000 0.533 90 A N -0.173 122.644 122.820 -0.006 0.000 2.386 90 A HA 0.694 5.015 4.320 0.002 0.000 0.248 90 A C 0.471 178.053 177.584 -0.004 0.000 1.082 90 A CA -0.017 52.016 52.037 -0.006 0.000 0.789 90 A CB 0.334 19.330 19.000 -0.007 0.000 1.025 90 A HN 0.789 nan 8.150 nan 0.000 0.490 91 I N 1.930 122.498 120.570 -0.004 0.000 2.297 91 I HA 0.163 4.334 4.170 0.002 0.000 0.291 91 I C 0.126 176.243 176.117 0.000 0.000 1.033 91 I CA 0.246 61.545 61.300 -0.001 0.000 1.253 91 I CB 0.901 38.901 38.000 -0.001 0.000 1.396 91 I HN 0.570 nan 8.210 nan 0.000 0.476 92 L N 4.722 125.946 121.223 0.001 0.000 2.857 92 L HA 0.209 4.550 4.340 0.002 0.000 0.249 92 L C -0.152 176.721 176.870 0.005 0.000 1.172 92 L CA -0.167 54.675 54.840 0.003 0.000 0.980 92 L CB -0.036 42.025 42.059 0.003 0.000 1.299 92 L HN 0.526 nan 8.230 nan 0.000 0.535 93 D N 1.918 122.321 120.400 0.004 0.000 2.472 93 D HA -0.052 4.589 4.640 0.002 0.000 0.248 93 D C 0.756 177.060 176.300 0.007 0.000 1.174 93 D CA 0.520 54.523 54.000 0.005 0.000 0.883 93 D CB 0.597 41.400 40.800 0.004 0.000 1.149 93 D HN 0.207 nan 8.370 nan 0.000 0.488 94 E N -1.094 119.110 120.200 0.007 0.000 3.370 94 E HA -0.261 4.090 4.350 0.002 0.000 0.291 94 E C -0.135 176.471 176.600 0.010 0.000 0.916 94 E CA 0.653 57.058 56.400 0.008 0.000 0.981 94 E CB -1.070 28.635 29.700 0.008 0.000 1.498 94 E HN 0.631 nan 8.360 nan 0.000 0.452 95 A N 0.893 123.719 122.820 0.010 0.000 2.540 95 A HA 0.265 4.586 4.320 0.002 0.000 0.239 95 A C 0.586 178.178 177.584 0.013 0.000 1.061 95 A CA 0.162 52.207 52.037 0.012 0.000 0.758 95 A CB 0.495 19.502 19.000 0.011 0.000 0.991 95 A HN 0.104 nan 8.150 nan 0.000 0.502 96 V N 4.657 124.581 119.914 0.016 0.000 2.408 96 V HA 0.113 4.235 4.120 0.002 0.000 0.267 96 V C 0.979 177.083 176.094 0.017 0.000 1.047 96 V CA 0.181 62.491 62.300 0.016 0.000 0.937 96 V CB 0.560 32.394 31.823 0.019 0.000 0.999 96 V HN 0.837 nan 8.190 nan 0.000 0.472 97 L N 3.701 124.932 121.223 0.014 0.000 2.590 97 L HA 0.362 4.703 4.340 0.002 0.000 0.227 97 L C 0.654 177.533 176.870 0.014 0.000 1.099 97 L CA 0.506 55.354 54.840 0.013 0.000 0.872 97 L CB 0.104 42.169 42.059 0.010 0.000 1.088 97 L HN 0.674 nan 8.230 nan 0.000 0.479 98 N N 0.000 118.709 118.700 0.015 0.000 1.763 98 N HA 0.000 4.741 4.740 0.002 0.000 0.220 98 N CA 0.000 53.060 53.050 0.017 0.000 0.885 98 N CB 0.000 38.496 38.487 0.015 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667