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 2cjt_1_A DATA FIRST_RESID -2 DATA SEQUENCE GGVMSLLCVG VKKAKFDGAQ EKFNTYVTLK VQNVKSTTIA VRGSQPSWEQ DATA SEQUENCE DFMFEINRLD LGLTVEVWNK GLIWDTMVGT VWIPLRTIRQ SNEEGPGEWL DATA SEQUENCE TLDSXXXXXX XXXXGTKDPT FHRILLDAHF E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -2 G C 0.000 174.901 174.900 0.002 0.000 0.946 -2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 -1 G N -1.206 107.594 108.800 0.001 0.000 2.503 -1 G HA2 0.570 4.530 3.960 0.001 0.000 0.257 -1 G HA3 0.570 4.530 3.960 0.001 0.000 0.257 -1 G C 0.375 175.272 174.900 -0.004 0.000 1.214 -1 G CA 0.232 45.328 45.100 -0.006 0.000 0.839 -1 G HN 1.381 nan 8.290 nan 0.000 0.559 0 V N 3.687 123.594 119.914 -0.011 0.000 2.872 0 V HA 0.199 4.319 4.120 0.001 0.000 0.307 0 V C 0.747 176.838 176.094 -0.004 0.000 1.072 0 V CA -0.553 61.742 62.300 -0.008 0.000 1.148 0 V CB 1.190 33.005 31.823 -0.014 0.000 0.954 0 V HN 0.724 nan 8.190 nan 0.000 0.490 1 M N 5.658 125.264 119.600 0.010 0.000 2.185 1 M HA 0.346 4.826 4.480 0.001 0.000 0.357 1 M C -0.267 176.052 176.300 0.033 0.000 1.260 1 M CA 0.591 55.907 55.300 0.028 0.000 1.124 1 M CB 0.729 33.351 32.600 0.036 0.000 1.600 1 M HN 0.782 nan 8.290 nan 0.000 0.467 2 S N 5.296 121.030 115.700 0.056 0.000 2.532 2 S HA 0.642 5.113 4.470 0.001 0.000 0.301 2 S C -0.546 174.177 174.600 0.205 0.000 1.083 2 S CA -0.781 57.486 58.200 0.111 0.000 1.025 2 S CB 1.748 64.980 63.200 0.053 0.000 1.056 2 S HN 0.730 nan 8.310 nan 0.000 0.494 3 L N 2.735 124.071 121.223 0.188 0.000 2.281 3 L HA 0.394 4.734 4.340 0.001 0.000 0.285 3 L C -0.548 176.402 176.870 0.135 0.000 1.074 3 L CA -0.661 54.264 54.840 0.141 0.000 0.817 3 L CB 0.613 42.702 42.059 0.051 0.000 1.168 3 L HN 0.437 nan 8.230 nan 0.000 0.434 4 L N 5.055 126.304 121.223 0.043 0.000 2.261 4 L HA 0.288 4.629 4.340 0.001 0.000 0.289 4 L C -0.357 176.410 176.870 -0.172 0.000 1.059 4 L CA 0.126 54.796 54.840 -0.283 0.000 0.816 4 L CB 0.966 42.834 42.059 -0.319 0.000 1.191 4 L HN 0.680 nan 8.230 nan 0.000 0.431 5 C N 6.341 125.428 119.300 -0.355 0.000 2.255 5 C HA 0.714 5.175 4.460 0.001 0.000 0.326 5 C C -0.196 174.647 174.990 -0.245 0.000 1.258 5 C CA -0.544 58.271 59.018 -0.339 0.000 1.676 5 C CB -0.134 27.243 27.740 -0.605 0.000 2.314 5 C HN 0.644 nan 8.230 nan 0.000 0.509 6 V N 6.109 126.010 119.914 -0.022 0.000 2.384 6 V HA 0.650 4.771 4.120 0.001 0.000 0.287 6 V C 0.807 176.979 176.094 0.130 0.000 1.020 6 V CA -0.166 62.175 62.300 0.069 0.000 0.850 6 V CB 1.516 33.435 31.823 0.160 0.000 0.987 6 V HN 1.050 nan 8.190 nan 0.000 0.436 7 G N 3.481 112.337 108.800 0.093 0.000 2.468 7 G HA2 0.509 4.470 3.960 0.001 0.000 0.320 7 G HA3 0.509 4.470 3.960 0.001 0.000 0.320 7 G C -0.581 174.374 174.900 0.091 0.000 1.137 7 G CA -0.367 44.788 45.100 0.091 0.000 0.984 7 G HN 0.559 nan 8.290 nan 0.000 0.462 8 V N 4.729 124.736 119.914 0.155 0.000 2.356 8 V HA 0.113 4.233 4.120 0.001 0.000 0.258 8 V C 0.785 177.001 176.094 0.204 0.000 1.065 8 V CA -0.393 61.995 62.300 0.146 0.000 0.935 8 V CB 0.618 32.526 31.823 0.141 0.000 1.061 8 V HN 0.647 nan 8.190 nan 0.000 0.484 9 K N 4.183 124.662 120.400 0.132 0.000 2.054 9 K HA 0.197 4.517 4.320 0.001 0.000 0.207 9 K C 0.589 177.304 176.600 0.192 0.000 1.031 9 K CA 0.945 57.291 56.287 0.098 0.000 0.952 9 K CB 0.111 32.574 32.500 -0.061 0.000 0.775 9 K HN 0.776 nan 8.250 nan 0.000 0.447 10 K N -1.331 119.158 120.400 0.148 0.000 2.617 10 K HA 0.674 4.995 4.320 0.001 0.000 0.293 10 K C -1.602 175.066 176.600 0.113 0.000 1.034 10 K CA -0.913 55.419 56.287 0.074 0.000 0.884 10 K CB 1.528 33.996 32.500 -0.054 0.000 1.541 10 K HN 0.047 nan 8.250 nan 0.000 0.409 11 A N 0.584 123.385 122.820 -0.031 0.000 2.532 11 A HA 0.745 5.066 4.320 0.001 0.000 0.290 11 A C -1.623 175.804 177.584 -0.263 0.000 1.143 11 A CA -0.810 51.175 52.037 -0.087 0.000 0.728 11 A CB 2.036 20.907 19.000 -0.215 0.000 1.317 11 A HN 0.641 nan 8.150 nan 0.000 0.414 12 K N 0.961 121.184 120.400 -0.295 0.000 2.613 12 K HA 0.570 4.891 4.320 0.001 0.000 0.248 12 K C -2.015 174.397 176.600 -0.313 0.000 0.959 12 K CA -0.277 55.830 56.287 -0.299 0.000 0.855 12 K CB 0.679 33.087 32.500 -0.154 0.000 1.143 12 K HN 0.472 nan 8.250 nan 0.000 0.437 13 F N 1.387 121.266 119.950 -0.118 0.000 2.425 13 F HA 0.240 4.767 4.527 0.000 0.000 0.331 13 F C 0.593 176.377 175.800 -0.026 0.000 1.085 13 F CA -1.191 56.695 58.000 -0.190 0.000 1.028 13 F CB 1.157 39.498 39.000 -1.098 0.000 1.177 13 F HN 0.417 nan 8.300 nan 0.000 0.487 14 D N 1.563 122.233 120.400 0.450 0.000 2.494 14 D HA 0.501 5.141 4.640 0.001 0.000 0.217 14 D C 0.099 176.619 176.300 0.366 0.000 1.153 14 D CA 0.465 54.623 54.000 0.265 0.000 0.954 14 D CB -0.006 40.855 40.800 0.102 0.000 1.034 14 D HN 0.761 nan 8.370 nan 0.000 0.518 15 G N 0.830 109.826 108.800 0.326 0.000 2.324 15 G HA2 0.484 4.445 3.960 0.001 0.000 0.293 15 G HA3 0.484 4.445 3.960 0.001 0.000 0.293 15 G C -1.286 173.844 174.900 0.383 0.000 1.297 15 G CA -0.250 45.108 45.100 0.430 0.000 0.853 15 G HN 0.457 nan 8.290 nan 0.000 0.535 16 A N -0.401 122.615 122.820 0.327 0.000 2.322 16 A HA 0.595 4.916 4.320 0.001 0.000 0.269 16 A C 1.433 179.188 177.584 0.285 0.000 1.094 16 A CA 0.898 53.066 52.037 0.219 0.000 0.807 16 A CB 0.983 20.056 19.000 0.121 0.000 1.047 16 A HN 1.081 nan 8.150 nan 0.000 0.487 17 Q N 0.617 120.535 119.800 0.196 0.000 2.062 17 Q HA -0.249 4.091 4.340 0.001 0.000 0.209 17 Q C 1.618 177.718 176.000 0.167 0.000 0.996 17 Q CA 2.324 58.236 55.803 0.182 0.000 0.859 17 Q CB -0.153 28.648 28.738 0.105 0.000 0.920 17 Q HN 0.894 nan 8.270 nan 0.000 0.415 18 E N -0.356 119.901 120.200 0.095 0.000 2.418 18 E HA -0.156 4.194 4.350 0.001 0.000 0.197 18 E C 1.015 177.606 176.600 -0.014 0.000 1.026 18 E CA 0.697 57.122 56.400 0.041 0.000 0.862 18 E CB 0.081 29.791 29.700 0.018 0.000 0.799 18 E HN 0.262 nan 8.360 nan 0.000 0.518 19 K N 0.235 120.604 120.400 -0.052 0.000 2.393 19 K HA 0.188 4.509 4.320 0.001 0.000 0.193 19 K C -0.343 175.879 176.600 -0.631 0.000 1.026 19 K CA 0.072 56.154 56.287 -0.342 0.000 1.064 19 K CB 0.165 32.386 32.500 -0.466 0.000 0.833 19 K HN 0.083 nan 8.250 nan 0.000 0.521 20 F N 0.625 120.559 119.950 -0.027 0.000 2.518 20 F HA 0.317 4.844 4.527 -0.000 0.000 0.323 20 F C 0.049 175.866 175.800 0.029 0.000 1.129 20 F CA -0.906 57.057 58.000 -0.061 0.000 0.920 20 F CB 1.486 40.430 39.000 -0.093 0.000 1.160 20 F HN -0.157 nan 8.300 nan 0.000 0.440 21 N N 2.318 121.130 118.700 0.186 0.000 2.648 21 N HA 0.268 5.008 4.740 0.001 0.000 0.261 21 N C -1.416 174.255 175.510 0.268 0.000 1.138 21 N CA -0.188 52.985 53.050 0.205 0.000 0.804 21 N CB 0.954 39.520 38.487 0.130 0.000 1.237 21 N HN 0.714 nan 8.380 nan 0.000 0.532 22 T N -0.227 114.557 114.554 0.384 0.000 2.912 22 T HA 0.568 4.918 4.350 0.001 0.000 0.288 22 T C -0.554 174.533 174.700 0.645 0.000 1.030 22 T CA -0.532 61.826 62.100 0.430 0.000 1.020 22 T CB 1.382 70.537 68.868 0.478 0.000 1.056 22 T HN 0.365 nan 8.240 nan 0.000 0.480 23 Y N -0.729 119.816 120.300 0.408 0.000 2.605 23 Y HA 0.822 5.372 4.550 -0.001 0.000 0.343 23 Y C -1.512 174.382 175.900 -0.008 0.000 1.036 23 Y CA -1.766 56.459 58.100 0.208 0.000 1.065 23 Y CB 1.005 39.564 38.460 0.165 0.000 1.288 23 Y HN 0.512 nan 8.280 nan 0.000 0.481 24 V N 1.752 121.585 119.914 -0.135 0.000 2.448 24 V HA 0.492 4.613 4.120 0.001 0.000 0.295 24 V C -0.487 175.610 176.094 0.005 0.000 1.025 24 V CA -0.557 61.612 62.300 -0.217 0.000 0.859 24 V CB 1.521 32.992 31.823 -0.587 0.000 0.988 24 V HN 0.955 nan 8.190 nan 0.000 0.431 25 T N 6.432 121.058 114.554 0.120 0.000 2.794 25 T HA 0.648 4.999 4.350 0.001 0.000 0.280 25 T C -0.389 174.293 174.700 -0.029 0.000 0.987 25 T CA -0.292 61.865 62.100 0.096 0.000 0.993 25 T CB 0.878 69.918 68.868 0.287 0.000 0.939 25 T HN 0.373 nan 8.240 nan 0.000 0.449 26 L N 4.023 125.168 121.223 -0.130 0.000 2.287 26 L HA 0.541 4.881 4.340 0.001 0.000 0.287 26 L C 0.134 176.898 176.870 -0.176 0.000 1.022 26 L CA -0.726 54.011 54.840 -0.172 0.000 0.814 26 L CB 1.078 43.010 42.059 -0.212 0.000 1.217 26 L HN 0.383 nan 8.230 nan 0.000 0.420 27 K N 3.538 123.830 120.400 -0.180 0.000 2.376 27 K HA 0.772 5.092 4.320 0.001 0.000 0.257 27 K C -1.370 175.078 176.600 -0.254 0.000 0.939 27 K CA -0.691 55.498 56.287 -0.162 0.000 0.809 27 K CB 3.194 35.676 32.500 -0.031 0.000 1.121 27 K HN 0.273 nan 8.250 nan 0.000 0.425 28 V N 2.796 122.520 119.914 -0.317 0.000 3.000 28 V HA 0.125 4.245 4.120 0.001 0.000 0.300 28 V C -0.993 175.001 176.094 -0.167 0.000 1.251 28 V CA -0.325 61.803 62.300 -0.287 0.000 0.972 28 V CB 1.850 33.361 31.823 -0.520 0.000 1.065 28 V HN 0.963 nan 8.190 nan 0.000 0.431 29 Q N 4.035 123.794 119.800 -0.069 0.000 2.416 29 Q HA -0.270 4.071 4.340 0.001 0.000 0.319 29 Q C 0.649 176.651 176.000 0.002 0.000 1.318 29 Q CA 1.434 57.230 55.803 -0.012 0.000 0.915 29 Q CB -1.141 27.602 28.738 0.008 0.000 1.184 29 Q HN 1.283 nan 8.270 nan 0.000 0.444 30 N N -2.261 116.439 118.700 0.001 0.000 2.909 30 N HA -0.208 4.533 4.740 0.001 0.000 0.242 30 N C -0.660 174.862 175.510 0.020 0.000 0.975 30 N CA 1.303 54.361 53.050 0.014 0.000 0.921 30 N CB -0.825 37.675 38.487 0.022 0.000 1.112 30 N HN 0.681 nan 8.380 nan 0.000 0.581 31 V N -3.537 116.385 119.914 0.013 0.000 3.113 31 V HA 0.840 4.960 4.120 0.001 0.000 0.316 31 V C 0.005 176.116 176.094 0.028 0.000 1.125 31 V CA -0.714 61.616 62.300 0.049 0.000 1.026 31 V CB 2.230 34.126 31.823 0.122 0.000 1.080 31 V HN 0.240 nan 8.190 nan 0.000 0.444 32 K N 0.810 121.260 120.400 0.082 0.000 2.523 32 K HA 0.735 5.056 4.320 0.001 0.000 0.257 32 K C -1.355 175.314 176.600 0.115 0.000 0.932 32 K CA -0.293 56.032 56.287 0.064 0.000 0.812 32 K CB 2.418 34.936 32.500 0.030 0.000 1.326 32 K HN 0.989 nan 8.250 nan 0.000 0.433 33 S N 0.804 116.553 115.700 0.082 0.000 2.569 33 S HA 0.628 5.098 4.470 0.001 0.000 0.280 33 S C -1.419 173.060 174.600 -0.201 0.000 1.111 33 S CA -0.632 57.556 58.200 -0.021 0.000 0.887 33 S CB 2.157 65.337 63.200 -0.034 0.000 1.095 33 S HN 0.602 nan 8.310 nan 0.000 0.476 34 T N 1.837 116.325 114.554 -0.110 0.000 2.933 34 T HA 0.576 4.927 4.350 0.001 0.000 0.305 34 T C 0.109 174.864 174.700 0.091 0.000 1.092 34 T CA -0.796 61.266 62.100 -0.064 0.000 1.008 34 T CB 1.704 70.541 68.868 -0.052 0.000 1.102 34 T HN 0.758 nan 8.240 nan 0.000 0.469 35 T N 0.325 114.941 114.554 0.103 0.000 2.754 35 T HA 0.593 4.944 4.350 0.001 0.000 0.286 35 T C 0.961 175.769 174.700 0.179 0.000 0.997 35 T CA -0.914 61.301 62.100 0.192 0.000 0.982 35 T CB -0.017 68.809 68.868 -0.069 0.000 1.027 35 T HN 0.687 nan 8.240 nan 0.000 0.529 36 I N -0.567 120.158 120.570 0.259 0.000 3.060 36 I HA 0.572 4.742 4.170 0.001 0.000 0.285 36 I C 0.390 176.761 176.117 0.424 0.000 1.190 36 I CA -1.167 60.287 61.300 0.257 0.000 1.363 36 I CB 0.024 38.158 38.000 0.224 0.000 1.396 36 I HN 0.815 nan 8.210 nan 0.000 0.607 37 A N 4.504 127.538 122.820 0.357 0.000 2.327 37 A HA 0.663 4.983 4.320 0.001 0.000 0.283 37 A C -0.368 177.426 177.584 0.351 0.000 1.127 37 A CA -0.453 51.855 52.037 0.452 0.000 0.810 37 A CB 0.809 20.016 19.000 0.345 0.000 1.066 37 A HN 0.592 nan 8.150 nan 0.000 0.492 38 V N 2.543 122.671 119.914 0.357 0.000 2.709 38 V HA 0.473 4.593 4.120 0.001 0.000 0.308 38 V C -0.049 176.124 176.094 0.132 0.000 1.062 38 V CA -0.810 61.570 62.300 0.134 0.000 0.901 38 V CB 1.798 33.533 31.823 -0.147 0.000 1.003 38 V HN 1.042 nan 8.190 nan 0.000 0.425 39 R N 2.815 123.369 120.500 0.091 0.000 2.340 39 R HA 0.738 5.078 4.340 0.001 0.000 0.300 39 R C 0.116 176.470 176.300 0.090 0.000 1.069 39 R CA 0.996 57.160 56.100 0.106 0.000 0.984 39 R CB 0.699 31.044 30.300 0.075 0.000 1.003 39 R HN 1.340 nan 8.270 nan 0.000 0.459 40 G N 1.236 110.132 108.800 0.161 0.000 2.347 40 G HA2 -0.067 3.893 3.960 0.001 0.000 0.477 40 G HA3 -0.067 3.893 3.960 0.001 0.000 0.477 40 G C -0.183 174.859 174.900 0.237 0.000 1.349 40 G CA -0.205 44.987 45.100 0.154 0.000 1.000 40 G HN 0.749 nan 8.290 nan 0.000 0.605 41 S N -1.521 114.286 115.700 0.177 0.000 2.558 41 S HA 0.225 4.696 4.470 0.001 0.000 0.217 41 S C 0.764 175.319 174.600 -0.075 0.000 0.975 41 S CA 1.053 59.335 58.200 0.136 0.000 0.912 41 S CB 0.202 63.480 63.200 0.130 0.000 0.776 41 S HN 0.607 nan 8.310 nan 0.000 0.526 42 Q N 2.263 122.003 119.800 -0.101 0.000 3.075 42 Q HA 0.325 4.665 4.340 0.001 0.000 0.318 42 Q C -2.842 173.017 176.000 -0.236 0.000 0.907 42 Q CA -1.685 54.003 55.803 -0.191 0.000 0.882 42 Q CB 1.598 30.274 28.738 -0.102 0.000 1.386 42 Q HN 0.430 nan 8.270 nan 0.000 0.408 43 P HA 0.006 nan 4.420 nan 0.000 0.271 43 P C -0.351 176.510 177.300 -0.731 0.000 1.216 43 P CA 0.122 62.892 63.100 -0.550 0.000 0.776 43 P CB 1.480 32.761 31.700 -0.699 0.000 0.881 44 S N 2.517 117.853 115.700 -0.606 0.000 2.478 44 S HA 0.411 4.882 4.470 0.001 0.000 0.312 44 S C 0.313 174.647 174.600 -0.443 0.000 1.094 44 S CA -0.755 57.193 58.200 -0.420 0.000 1.081 44 S CB 0.205 63.293 63.200 -0.186 0.000 1.007 44 S HN 0.445 nan 8.310 nan 0.000 0.475 45 W N 1.492 122.818 121.300 0.042 0.000 2.699 45 W HA 0.223 4.885 4.660 0.003 0.000 0.267 45 W C 0.240 176.777 176.519 0.030 0.000 1.182 45 W CA -0.137 57.245 57.345 0.061 0.000 1.453 45 W CB -0.444 29.080 29.460 0.107 0.000 1.054 45 W HN 0.619 nan 8.180 nan 0.000 0.595 46 E N 1.293 121.644 120.200 0.252 0.000 2.183 46 E HA -0.257 4.094 4.350 0.001 0.000 0.196 46 E C -0.217 176.434 176.600 0.085 0.000 1.364 46 E CA 1.019 57.492 56.400 0.123 0.000 0.700 46 E CB -1.798 27.936 29.700 0.057 0.000 1.106 46 E HN 0.484 nan 8.360 nan 0.000 0.347 47 Q N 0.754 120.616 119.800 0.103 0.000 2.340 47 Q HA 0.275 4.616 4.340 0.001 0.000 0.268 47 Q C -0.962 174.939 176.000 -0.165 0.000 1.031 47 Q CA -0.751 55.005 55.803 -0.077 0.000 0.804 47 Q CB 1.251 29.943 28.738 -0.076 0.000 1.286 47 Q HN -0.052 nan 8.270 nan 0.000 0.448 48 D N 2.976 123.179 120.400 -0.328 0.000 2.198 48 D HA 0.429 5.069 4.640 0.001 0.000 0.247 48 D C -1.004 174.936 176.300 -0.600 0.000 1.010 48 D CA 0.052 53.896 54.000 -0.261 0.000 0.880 48 D CB 1.029 41.742 40.800 -0.145 0.000 1.209 48 D HN 0.348 nan 8.370 nan 0.000 0.451 49 F N 0.625 120.498 119.950 -0.129 0.000 2.565 49 F HA 0.432 4.960 4.527 0.003 0.000 0.313 49 F C 0.210 175.783 175.800 -0.378 0.000 1.091 49 F CA -0.930 56.902 58.000 -0.279 0.000 0.915 49 F CB 1.740 40.579 39.000 -0.268 0.000 1.208 49 F HN -0.107 nan 8.300 nan 0.000 0.453 50 M N 3.210 122.601 119.600 -0.348 0.000 2.383 50 M HA 0.479 4.960 4.480 0.001 0.000 0.325 50 M C -1.466 174.485 176.300 -0.582 0.000 1.092 50 M CA -0.539 54.569 55.300 -0.320 0.000 0.961 50 M CB 1.785 34.273 32.600 -0.186 0.000 1.672 50 M HN 0.437 nan 8.290 nan 0.000 0.438 51 F N 0.658 120.605 119.950 -0.005 0.000 2.540 51 F HA 0.382 4.911 4.527 0.003 0.000 0.317 51 F C 0.443 176.257 175.800 0.024 0.000 1.104 51 F CA -0.776 57.228 58.000 0.006 0.000 0.913 51 F CB 1.449 40.441 39.000 -0.014 0.000 1.170 51 F HN 0.471 nan 8.300 nan 0.000 0.450 52 E N 3.879 124.197 120.200 0.196 0.000 2.105 52 E HA 0.317 4.668 4.350 0.001 0.000 0.285 52 E C -0.744 175.951 176.600 0.159 0.000 1.055 52 E CA -0.303 56.182 56.400 0.143 0.000 0.843 52 E CB 0.887 30.641 29.700 0.090 0.000 1.067 52 E HN 0.251 nan 8.360 nan 0.000 0.398 53 I N 3.588 124.264 120.570 0.176 0.000 2.354 53 I HA 0.096 4.267 4.170 0.001 0.000 0.292 53 I C 0.486 176.658 176.117 0.090 0.000 0.989 53 I CA -0.710 60.689 61.300 0.165 0.000 1.188 53 I CB 1.092 39.282 38.000 0.316 0.000 1.342 53 I HN 0.510 nan 8.210 nan 0.000 0.457 54 N N 5.490 124.224 118.700 0.056 0.000 2.197 54 N HA 0.163 4.903 4.740 0.001 0.000 0.228 54 N C -0.181 175.333 175.510 0.005 0.000 1.212 54 N CA -0.628 52.435 53.050 0.023 0.000 0.883 54 N CB 0.647 39.149 38.487 0.026 0.000 1.107 54 N HN 0.632 nan 8.380 nan 0.000 0.519 55 R N -1.052 119.452 120.500 0.007 0.000 2.604 55 R HA 0.399 4.740 4.340 0.001 0.000 0.270 55 R C -1.306 174.990 176.300 -0.008 0.000 1.052 55 R CA -0.931 55.166 56.100 -0.005 0.000 0.902 55 R CB 0.663 30.970 30.300 0.010 0.000 1.233 55 R HN -0.024 nan 8.270 nan 0.000 0.455 56 L N 1.967 123.172 121.223 -0.030 0.000 2.872 56 L HA 0.181 4.522 4.340 0.001 0.000 0.245 56 L C -0.525 176.349 176.870 0.007 0.000 1.211 56 L CA 0.096 54.914 54.840 -0.037 0.000 1.013 56 L CB -0.072 41.918 42.059 -0.116 0.000 1.326 56 L HN 0.725 nan 8.230 nan 0.000 0.525 57 D N -0.743 119.674 120.400 0.029 0.000 2.348 57 D HA 0.381 5.021 4.640 0.001 0.000 0.249 57 D C 0.814 177.169 176.300 0.092 0.000 1.110 57 D CA -0.378 53.658 54.000 0.060 0.000 0.967 57 D CB 1.312 42.145 40.800 0.055 0.000 1.139 57 D HN 0.027 nan 8.370 nan 0.000 0.466 58 L N -1.557 119.767 121.223 0.168 0.000 7.836 58 L HA -0.091 4.250 4.340 0.001 0.000 0.064 58 L C 0.676 177.641 176.870 0.159 0.000 1.275 58 L CA 0.820 55.842 54.840 0.304 0.000 1.424 58 L CB -1.803 40.396 42.059 0.234 0.000 2.916 58 L HN 0.871 nan 8.230 nan 0.000 1.197 59 G N -1.022 107.842 108.800 0.106 0.000 2.727 59 G HA2 0.632 4.592 3.960 0.001 0.000 0.289 59 G HA3 0.632 4.592 3.960 0.001 0.000 0.289 59 G C -2.093 172.605 174.900 -0.336 0.000 1.418 59 G CA -0.419 44.393 45.100 -0.480 0.000 0.818 59 G HN 0.578 nan 8.290 nan 0.000 0.486 60 L N 0.821 121.746 121.223 -0.497 0.000 2.257 60 L HA 0.665 5.006 4.340 0.001 0.000 0.290 60 L C 0.057 176.759 176.870 -0.279 0.000 1.044 60 L CA -0.170 54.463 54.840 -0.345 0.000 0.810 60 L CB 1.209 43.070 42.059 -0.330 0.000 1.193 60 L HN 0.380 nan 8.230 nan 0.000 0.425 61 T N 4.938 119.432 114.554 -0.100 0.000 2.744 61 T HA 0.480 4.830 4.350 0.001 0.000 0.291 61 T C -0.358 174.327 174.700 -0.025 0.000 0.957 61 T CA -0.354 61.772 62.100 0.044 0.000 1.002 61 T CB 1.062 70.021 68.868 0.152 0.000 0.919 61 T HN 0.356 nan 8.240 nan 0.000 0.468 62 V N 4.617 124.520 119.914 -0.017 0.000 2.347 62 V HA 0.357 4.477 4.120 0.001 0.000 0.280 62 V C 0.140 176.217 176.094 -0.029 0.000 1.021 62 V CA -0.700 61.575 62.300 -0.042 0.000 0.847 62 V CB 1.033 32.824 31.823 -0.053 0.000 0.990 62 V HN 0.843 nan 8.190 nan 0.000 0.444 63 E N 3.467 123.649 120.200 -0.030 0.000 2.187 63 E HA 0.587 4.938 4.350 0.001 0.000 0.268 63 E C -1.309 175.192 176.600 -0.165 0.000 0.896 63 E CA -0.685 55.645 56.400 -0.115 0.000 0.766 63 E CB 2.710 32.422 29.700 0.019 0.000 1.142 63 E HN 0.438 nan 8.360 nan 0.000 0.408 64 V N 3.370 123.113 119.914 -0.284 0.000 2.347 64 V HA 0.316 4.437 4.120 0.001 0.000 0.280 64 V C -0.963 174.883 176.094 -0.413 0.000 1.021 64 V CA -0.747 61.429 62.300 -0.206 0.000 0.847 64 V CB 0.299 32.133 31.823 0.017 0.000 0.990 64 V HN 0.617 nan 8.190 nan 0.000 0.444 65 W N 2.782 123.836 121.300 -0.411 0.000 2.606 65 W HA 0.497 5.156 4.660 -0.003 0.000 0.332 65 W C 0.287 176.565 176.519 -0.403 0.000 1.052 65 W CA -0.508 56.532 57.345 -0.508 0.000 1.223 65 W CB 1.209 30.124 29.460 -0.908 0.000 1.383 65 W HN 0.353 nan 8.180 nan 0.000 0.524 66 N N 3.319 122.060 118.700 0.069 0.000 2.414 66 N HA 0.096 4.836 4.740 0.001 0.000 0.256 66 N C -0.556 175.035 175.510 0.135 0.000 1.029 66 N CA -0.368 52.720 53.050 0.064 0.000 0.948 66 N CB 0.753 39.228 38.487 -0.020 0.000 1.102 66 N HN 0.363 nan 8.380 nan 0.000 0.496 67 K N 1.740 122.249 120.400 0.180 0.000 2.368 67 K HA 0.414 4.734 4.320 0.001 0.000 0.282 67 K C 0.093 176.729 176.600 0.060 0.000 1.035 67 K CA -0.351 56.069 56.287 0.221 0.000 0.973 67 K CB 0.333 33.004 32.500 0.285 0.000 0.957 67 K HN 0.609 nan 8.250 nan 0.000 0.474 68 G N 2.561 111.358 108.800 -0.005 0.000 2.730 68 G HA2 0.262 4.222 3.960 0.001 0.000 0.289 68 G HA3 0.262 4.222 3.960 0.001 0.000 0.289 68 G C -0.136 174.675 174.900 -0.149 0.000 1.341 68 G CA -0.825 44.178 45.100 -0.162 0.000 0.932 68 G HN 0.625 nan 8.290 nan 0.000 0.481 69 L N -0.060 121.039 121.223 -0.207 0.000 2.027 69 L HA 0.217 4.557 4.340 0.001 0.000 0.206 69 L C 2.204 178.998 176.870 -0.126 0.000 1.074 69 L CA 1.753 56.507 54.840 -0.144 0.000 0.745 69 L CB -0.276 41.694 42.059 -0.148 0.000 0.898 69 L HN 0.607 nan 8.230 nan 0.000 0.433 70 I N -3.002 117.443 120.570 -0.209 0.000 3.445 70 I HA 0.058 4.228 4.170 0.001 0.000 0.288 70 I C -0.148 176.066 176.117 0.162 0.000 1.198 70 I CA -0.004 61.278 61.300 -0.030 0.000 1.417 70 I CB 0.088 38.097 38.000 0.015 0.000 1.205 70 I HN 0.325 nan 8.210 nan 0.000 0.448 71 W N -0.014 121.294 121.300 0.014 0.000 3.083 71 W HA 0.631 5.291 4.660 0.001 0.000 0.333 71 W C -1.748 174.798 176.519 0.045 0.000 1.217 71 W CA -1.004 56.352 57.345 0.018 0.000 1.170 71 W CB 0.307 29.784 29.460 0.028 0.000 1.437 71 W HN -0.326 nan 8.180 nan 0.000 0.557 72 D N 1.114 121.681 120.400 0.279 0.000 2.217 72 D HA 0.531 5.172 4.640 0.001 0.000 0.248 72 D C -0.696 175.919 176.300 0.524 0.000 1.008 72 D CA -0.356 53.811 54.000 0.278 0.000 0.914 72 D CB 1.978 42.871 40.800 0.155 0.000 1.182 72 D HN 0.346 nan 8.370 nan 0.000 0.451 73 T N 1.055 115.911 114.554 0.503 0.000 2.812 73 T HA 0.319 4.669 4.350 0.001 0.000 0.282 73 T C 0.223 175.074 174.700 0.252 0.000 0.990 73 T CA -0.648 61.703 62.100 0.417 0.000 0.960 73 T CB 1.173 70.200 68.868 0.265 0.000 0.948 73 T HN 0.242 nan 8.240 nan 0.000 0.438 74 M N 4.476 124.046 119.600 -0.051 0.000 2.303 74 M HA 0.138 4.618 4.480 0.001 0.000 0.350 74 M C 0.538 176.666 176.300 -0.287 0.000 1.518 74 M CA 0.378 55.321 55.300 -0.595 0.000 1.070 74 M CB 0.266 32.448 32.600 -0.697 0.000 1.910 74 M HN 0.476 nan 8.290 nan 0.000 0.458 75 V N 4.312 124.044 119.914 -0.304 0.000 2.331 75 V HA 0.386 4.506 4.120 0.001 0.000 0.242 75 V C 1.193 177.238 176.094 -0.082 0.000 1.034 75 V CA 1.320 63.519 62.300 -0.168 0.000 1.027 75 V CB -0.585 31.090 31.823 -0.247 0.000 0.667 75 V HN 1.040 nan 8.190 nan 0.000 0.457 76 G N -0.823 107.890 108.800 -0.145 0.000 2.356 76 G HA2 0.511 4.472 3.960 0.001 0.000 0.294 76 G HA3 0.511 4.472 3.960 0.001 0.000 0.294 76 G C -0.915 173.918 174.900 -0.113 0.000 1.423 76 G CA 0.167 45.224 45.100 -0.073 0.000 0.806 76 G HN 0.341 nan 8.290 nan 0.000 0.527 77 T N -2.906 111.617 114.554 -0.051 0.000 2.916 77 T HA 0.843 5.194 4.350 0.001 0.000 0.292 77 T C -1.158 173.569 174.700 0.044 0.000 1.064 77 T CA -0.816 61.269 62.100 -0.026 0.000 1.011 77 T CB 1.956 70.806 68.868 -0.032 0.000 1.152 77 T HN 1.806 nan 8.240 nan 0.000 0.510 78 V N 0.780 120.731 119.914 0.061 0.000 2.971 78 V HA 0.762 4.883 4.120 0.001 0.000 0.309 78 V C -2.154 174.031 176.094 0.152 0.000 1.130 78 V CA -1.030 61.332 62.300 0.103 0.000 0.964 78 V CB 2.247 34.115 31.823 0.075 0.000 1.029 78 V HN 1.064 nan 8.190 nan 0.000 0.427 79 W N 6.643 127.936 121.300 -0.012 0.000 2.532 79 W HA 0.806 5.467 4.660 0.002 0.000 0.321 79 W C -1.165 175.348 176.519 -0.011 0.000 1.037 79 W CA -0.712 56.623 57.345 -0.017 0.000 1.220 79 W CB 1.591 31.043 29.460 -0.013 0.000 1.361 79 W HN 0.495 nan 8.180 nan 0.000 0.468 80 I N 9.266 129.458 120.570 -0.630 0.000 2.420 80 I HA 0.256 4.426 4.170 0.001 0.000 0.282 80 I C -1.834 173.718 176.117 -0.941 0.000 1.019 80 I CA -2.266 58.699 61.300 -0.558 0.000 1.130 80 I CB 1.521 39.330 38.000 -0.317 0.000 1.262 80 I HN 0.133 nan 8.210 nan 0.000 0.454 81 P HA 0.070 nan 4.420 nan 0.000 0.267 81 P C 0.862 177.968 177.300 -0.323 0.000 1.205 81 P CA -0.005 62.651 63.100 -0.740 0.000 0.765 81 P CB 1.121 32.642 31.700 -0.298 0.000 0.828 82 L N 2.530 123.633 121.223 -0.201 0.000 2.083 82 L HA -0.162 4.179 4.340 0.001 0.000 0.209 82 L C 2.785 179.717 176.870 0.103 0.000 1.083 82 L CA 1.602 56.455 54.840 0.021 0.000 0.752 82 L CB -0.651 41.475 42.059 0.112 0.000 0.899 82 L HN 0.445 nan 8.230 nan 0.000 0.433 83 R N 0.247 120.760 120.500 0.023 0.000 2.152 83 R HA -0.141 4.199 4.340 0.001 0.000 0.232 83 R C 1.791 178.112 176.300 0.035 0.000 1.117 83 R CA 1.781 57.891 56.100 0.017 0.000 0.981 83 R CB -0.042 30.263 30.300 0.009 0.000 0.870 83 R HN 0.468 nan 8.270 nan 0.000 0.451 84 T N -2.431 112.143 114.554 0.034 0.000 3.134 84 T HA 0.313 4.663 4.350 0.001 0.000 0.260 84 T C 0.694 175.429 174.700 0.058 0.000 1.027 84 T CA -0.442 61.681 62.100 0.039 0.000 0.913 84 T CB -0.093 68.787 68.868 0.019 0.000 1.046 84 T HN -0.003 nan 8.240 nan 0.000 0.553 85 I N 3.755 124.386 120.570 0.101 0.000 2.710 85 I HA 0.103 4.273 4.170 0.001 0.000 0.286 85 I C 1.158 177.386 176.117 0.184 0.000 1.181 85 I CA -0.569 60.794 61.300 0.106 0.000 1.430 85 I CB 0.582 38.609 38.000 0.045 0.000 1.367 85 I HN 0.362 nan 8.210 nan 0.000 0.577 86 R N 6.108 126.679 120.500 0.119 0.000 2.623 86 R HA 0.098 4.438 4.340 0.001 0.000 0.271 86 R C -0.834 175.586 176.300 0.199 0.000 1.043 86 R CA -0.319 55.857 56.100 0.126 0.000 1.083 86 R CB 0.339 30.685 30.300 0.076 0.000 0.974 86 R HN 0.573 nan 8.270 nan 0.000 0.436 87 Q N 1.887 121.789 119.800 0.170 0.000 2.421 87 Q HA 0.259 4.599 4.340 0.001 0.000 0.242 87 Q C -0.995 175.085 176.000 0.133 0.000 1.024 87 Q CA -0.280 55.632 55.803 0.182 0.000 0.891 87 Q CB 1.633 30.438 28.738 0.112 0.000 1.222 87 Q HN 0.701 nan 8.270 nan 0.000 0.483 88 S N 1.437 117.237 115.700 0.168 0.000 2.552 88 S HA 0.224 4.695 4.470 0.001 0.000 0.272 88 S C -0.449 174.256 174.600 0.176 0.000 1.150 88 S CA -0.739 57.525 58.200 0.107 0.000 0.849 88 S CB 0.751 63.967 63.200 0.027 0.000 1.113 88 S HN 0.746 nan 8.310 nan 0.000 0.458 89 N N 2.022 120.781 118.700 0.100 0.000 2.336 89 N HA 0.056 4.797 4.740 0.001 0.000 0.189 89 N C 0.133 175.640 175.510 -0.006 0.000 1.113 89 N CA -0.044 53.076 53.050 0.116 0.000 0.858 89 N CB 0.037 38.569 38.487 0.075 0.000 0.970 89 N HN 0.742 nan 8.380 nan 0.000 0.471 90 E N 1.218 121.324 120.200 -0.157 0.000 2.130 90 E HA 0.020 4.371 4.350 0.001 0.000 0.284 90 E C -0.789 175.522 176.600 -0.482 0.000 1.018 90 E CA -0.522 55.747 56.400 -0.218 0.000 0.817 90 E CB 0.658 30.273 29.700 -0.142 0.000 1.078 90 E HN 0.317 nan 8.360 nan 0.000 0.396 91 E N 3.128 123.136 120.200 -0.320 0.000 2.414 91 E HA 0.156 4.506 4.350 0.001 0.000 0.263 91 E C -0.380 176.103 176.600 -0.195 0.000 1.000 91 E CA -0.001 56.244 56.400 -0.259 0.000 0.914 91 E CB 0.628 30.291 29.700 -0.061 0.000 0.948 91 E HN 0.594 nan 8.360 nan 0.000 0.444 92 G N 3.385 112.088 108.800 -0.163 0.000 2.597 92 G HA2 0.344 4.304 3.960 0.001 0.000 0.317 92 G HA3 0.344 4.304 3.960 0.001 0.000 0.317 92 G C -1.925 172.940 174.900 -0.059 0.000 1.230 92 G CA -1.087 43.954 45.100 -0.099 0.000 0.996 92 G HN 0.559 nan 8.290 nan 0.000 0.490 93 P HA 0.180 nan 4.420 nan 0.000 0.240 93 P C 0.848 178.089 177.300 -0.099 0.000 1.190 93 P CA 1.097 64.164 63.100 -0.056 0.000 0.781 93 P CB 0.511 32.190 31.700 -0.035 0.000 0.931 94 G N 0.228 108.968 108.800 -0.099 0.000 2.662 94 G HA2 -0.111 3.849 3.960 0.001 0.000 0.686 94 G HA3 -0.111 3.849 3.960 0.001 0.000 0.686 94 G C -1.354 173.448 174.900 -0.164 0.000 1.271 94 G CA -0.839 44.170 45.100 -0.152 0.000 0.816 94 G HN 0.208 nan 8.290 nan 0.000 0.608 95 E N -0.738 119.366 120.200 -0.161 0.000 2.227 95 E HA 0.449 4.799 4.350 0.001 0.000 0.268 95 E C -0.734 175.764 176.600 -0.169 0.000 0.907 95 E CA -0.734 55.606 56.400 -0.100 0.000 0.786 95 E CB 1.578 31.269 29.700 -0.015 0.000 1.191 95 E HN 0.477 nan 8.360 nan 0.000 0.411 96 W N 3.173 124.476 121.300 0.004 0.000 2.446 96 W HA 0.206 4.866 4.660 0.001 0.000 0.316 96 W C -0.358 176.165 176.519 0.006 0.000 1.376 96 W CA -0.195 57.152 57.345 0.004 0.000 1.300 96 W CB 0.270 29.726 29.460 -0.006 0.000 1.351 96 W HN 0.172 nan 8.180 nan 0.000 0.530 97 L N 4.076 125.431 121.223 0.221 0.000 2.333 97 L HA 0.403 4.744 4.340 0.001 0.000 0.280 97 L C 0.321 177.297 176.870 0.176 0.000 1.004 97 L CA -0.844 54.084 54.840 0.147 0.000 0.820 97 L CB 1.528 43.633 42.059 0.077 0.000 1.247 97 L HN 0.196 nan 8.230 nan 0.000 0.416 98 T N 4.276 118.914 114.554 0.141 0.000 2.814 98 T HA 0.353 4.704 4.350 0.001 0.000 0.297 98 T C 0.286 175.081 174.700 0.159 0.000 0.956 98 T CA -0.300 61.888 62.100 0.148 0.000 1.123 98 T CB 0.366 69.283 68.868 0.082 0.000 0.902 98 T HN 0.266 nan 8.240 nan 0.000 0.528 99 L N 3.076 124.418 121.223 0.198 0.000 2.397 99 L HA 0.255 4.595 4.340 0.001 0.000 0.271 99 L C 0.904 177.869 176.870 0.157 0.000 1.148 99 L CA -0.664 54.278 54.840 0.171 0.000 0.825 99 L CB 0.432 42.616 42.059 0.207 0.000 1.117 99 L HN 0.565 nan 8.230 nan 0.000 0.456 100 D N 2.085 122.550 120.400 0.109 0.000 2.325 100 D HA 0.060 4.701 4.640 0.001 0.000 0.251 100 D C 0.174 176.506 176.300 0.053 0.000 1.196 100 D CA 0.087 54.138 54.000 0.084 0.000 0.866 100 D CB 1.300 42.136 40.800 0.059 0.000 1.101 100 D HN 0.446 nan 8.370 nan 0.000 0.476 113 T N -0.139 114.411 114.554 -0.007 0.000 3.044 113 T HA 0.418 4.768 4.350 0.001 0.000 0.260 113 T C 0.582 175.278 174.700 -0.007 0.000 1.019 113 T CA 0.041 62.138 62.100 -0.005 0.000 0.921 113 T CB 0.281 69.148 68.868 -0.002 0.000 1.053 113 T HN 0.238 nan 8.240 nan 0.000 0.533 114 K N 2.177 122.569 120.400 -0.013 0.000 2.237 114 K HA 0.286 4.607 4.320 0.001 0.000 0.270 114 K C -0.672 175.913 176.600 -0.024 0.000 1.015 114 K CA -0.741 55.535 56.287 -0.017 0.000 0.949 114 K CB 0.406 32.892 32.500 -0.023 0.000 0.976 114 K HN 0.172 nan 8.250 nan 0.000 0.472 115 D N 3.996 124.384 120.400 -0.021 0.000 2.488 115 D HA 0.021 4.662 4.640 0.001 0.000 0.238 115 D C -1.932 174.323 176.300 -0.076 0.000 1.138 115 D CA -0.833 53.151 54.000 -0.026 0.000 0.873 115 D CB 0.110 40.904 40.800 -0.011 0.000 1.183 115 D HN 0.287 nan 8.370 nan 0.000 0.458 116 P HA 0.082 nan 4.420 nan 0.000 0.269 116 P C -0.535 176.523 177.300 -0.404 0.000 1.215 116 P CA -0.261 62.662 63.100 -0.295 0.000 0.780 116 P CB 0.551 32.062 31.700 -0.314 0.000 0.898 117 T N 2.482 116.690 114.554 -0.577 0.000 2.779 117 T HA 0.532 4.883 4.350 0.001 0.000 0.280 117 T C -0.610 173.604 174.700 -0.809 0.000 0.987 117 T CA -0.009 61.786 62.100 -0.509 0.000 0.966 117 T CB 0.046 68.720 68.868 -0.322 0.000 0.933 117 T HN 0.127 nan 8.240 nan 0.000 0.442 118 F N 2.999 122.780 119.950 -0.282 0.000 2.507 118 F HA 0.409 4.936 4.527 -0.000 0.000 0.328 118 F C 0.496 176.142 175.800 -0.256 0.000 1.136 118 F CA -1.036 56.823 58.000 -0.234 0.000 0.930 118 F CB 1.351 40.295 39.000 -0.093 0.000 1.166 118 F HN 0.492 nan 8.300 nan 0.000 0.436 119 H N 2.814 122.040 119.070 0.261 0.000 2.499 119 H HA 0.695 5.251 4.556 0.000 0.000 0.340 119 H C -0.350 175.117 175.328 0.231 0.000 1.148 119 H CA -0.820 55.380 56.048 0.254 0.000 1.215 119 H CB 1.845 31.803 29.762 0.326 0.000 1.529 119 H HN 0.582 nan 8.280 nan 0.000 0.510 120 R N 1.343 122.038 120.500 0.324 0.000 2.795 120 R HA 0.595 4.935 4.340 0.001 0.000 0.275 120 R C -0.752 175.746 176.300 0.331 0.000 0.981 120 R CA -0.843 55.446 56.100 0.316 0.000 0.917 120 R CB 2.733 33.225 30.300 0.319 0.000 1.202 120 R HN 0.493 nan 8.270 nan 0.000 0.469 121 I N 2.137 122.882 120.570 0.291 0.000 2.608 121 I HA 0.337 4.507 4.170 0.001 0.000 0.295 121 I C -1.441 174.610 176.117 -0.111 0.000 1.049 121 I CA -1.339 60.044 61.300 0.137 0.000 1.063 121 I CB 1.908 39.970 38.000 0.103 0.000 1.248 121 I HN 0.460 nan 8.210 nan 0.000 0.424 122 L N 8.336 129.264 121.223 -0.491 0.000 2.257 122 L HA 0.604 4.944 4.340 0.001 0.000 0.290 122 L C -1.555 175.103 176.870 -0.352 0.000 1.044 122 L CA -0.036 54.300 54.840 -0.839 0.000 0.810 122 L CB 1.116 42.333 42.059 -1.404 0.000 1.193 122 L HN 0.607 nan 8.230 nan 0.000 0.425 123 L N 4.551 125.619 121.223 -0.258 0.000 2.438 123 L HA 0.557 4.898 4.340 0.001 0.000 0.270 123 L C -1.381 175.432 176.870 -0.095 0.000 0.972 123 L CA -0.368 54.400 54.840 -0.121 0.000 0.831 123 L CB 1.951 43.961 42.059 -0.081 0.000 1.273 123 L HN 0.637 nan 8.230 nan 0.000 0.405 124 D N 3.550 123.924 120.400 -0.044 0.000 2.163 124 D HA 0.810 5.450 4.640 0.001 0.000 0.248 124 D C -1.141 175.175 176.300 0.027 0.000 1.035 124 D CA 0.010 54.010 54.000 -0.000 0.000 0.872 124 D CB 2.079 42.898 40.800 0.031 0.000 1.183 124 D HN 0.765 nan 8.370 nan 0.000 0.445 125 A N 3.038 125.880 122.820 0.037 0.000 2.488 125 A HA 0.686 5.006 4.320 0.001 0.000 0.298 125 A C -1.534 176.081 177.584 0.051 0.000 1.044 125 A CA -0.779 51.245 52.037 -0.021 0.000 0.693 125 A CB 1.433 20.364 19.000 -0.116 0.000 1.272 125 A HN 0.761 nan 8.150 nan 0.000 0.402 126 H N 0.194 119.169 119.070 -0.158 0.000 3.112 126 H HA 0.560 5.117 4.556 0.001 0.000 0.347 126 H C -2.169 173.067 175.328 -0.154 0.000 1.188 126 H CA -0.931 55.052 56.048 -0.109 0.000 1.240 126 H CB 0.512 30.257 29.762 -0.030 0.000 1.920 126 H HN 0.343 nan 8.280 nan 0.000 0.535 127 F N 2.079 122.059 119.950 0.050 0.000 2.410 127 F HA 0.339 4.866 4.527 -0.001 0.000 0.348 127 F C 0.872 176.701 175.800 0.049 0.000 1.106 127 F CA 0.170 58.177 58.000 0.012 0.000 1.163 127 F CB 1.258 40.267 39.000 0.015 0.000 1.129 127 F HN 0.700 nan 8.300 nan 0.000 0.516 128 E N 0.000 120.341 120.200 0.234 0.000 2.725 128 E HA 0.000 4.350 4.350 0.001 0.000 0.291 128 E CA 0.000 56.495 56.400 0.158 0.000 0.976 128 E CB 0.000 29.787 29.700 0.146 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440