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 1dqk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 I N 2.258 122.806 120.570 -0.035 0.000 2.454 2 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 2 I C 2.027 178.119 176.117 -0.043 0.000 1.156 2 I CA 2.294 63.574 61.300 -0.034 0.000 1.433 2 I CB 0.344 38.324 38.000 -0.034 0.000 1.082 2 I HN 0.908 nan 8.210 nan 0.000 0.432 3 S N 0.565 116.235 115.700 -0.050 0.000 2.465 3 S HA -0.260 4.210 4.470 -0.000 0.000 0.241 3 S C 1.800 176.365 174.600 -0.059 0.000 1.000 3 S CA 1.216 59.382 58.200 -0.056 0.000 0.964 3 S CB -0.713 62.455 63.200 -0.053 0.000 0.763 3 S HN 0.801 nan 8.310 nan 0.000 0.512 4 E N 1.412 121.581 120.200 -0.052 0.000 2.478 4 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 4 E C 1.414 177.972 176.600 -0.069 0.000 1.046 4 E CA 1.271 57.638 56.400 -0.055 0.000 0.870 4 E CB -0.531 29.144 29.700 -0.041 0.000 0.818 4 E HN 0.771 nan 8.360 nan 0.000 0.527 5 T N -1.476 113.035 114.554 -0.070 0.000 3.044 5 T HA 0.312 4.662 4.350 -0.000 0.000 0.260 5 T C 0.702 175.322 174.700 -0.132 0.000 1.019 5 T CA -0.480 61.571 62.100 -0.081 0.000 0.921 5 T CB -0.175 68.672 68.868 -0.035 0.000 1.053 5 T HN 0.051 nan 8.240 nan 0.000 0.533 6 I N 2.204 122.691 120.570 -0.138 0.000 2.336 6 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 6 I C 0.235 176.186 176.117 -0.278 0.000 0.991 6 I CA -1.011 60.179 61.300 -0.183 0.000 1.227 6 I CB 1.383 39.330 38.000 -0.088 0.000 1.366 6 I HN -0.048 nan 8.210 nan 0.000 0.466 7 R N 3.897 124.077 120.500 -0.533 0.000 2.598 7 R HA 0.664 5.004 4.340 -0.000 0.000 0.279 7 R C -0.369 175.759 176.300 -0.286 0.000 0.984 7 R CA -0.511 55.214 56.100 -0.625 0.000 0.999 7 R CB 2.135 31.599 30.300 -1.395 0.000 1.114 7 R HN 0.818 nan 8.270 nan 0.000 0.493 8 S N -0.305 115.363 115.700 -0.053 0.000 2.697 8 S HA 0.947 5.417 4.470 -0.000 0.000 0.289 8 S C -0.263 174.482 174.600 0.242 0.000 1.149 8 S CA -0.313 57.989 58.200 0.171 0.000 0.850 8 S CB 2.598 65.867 63.200 0.114 0.000 1.151 8 S HN 0.871 nan 8.310 nan 0.000 0.491 9 G N -0.010 108.947 108.800 0.262 0.000 2.343 9 G HA2 0.302 4.262 3.960 -0.000 0.000 0.289 9 G HA3 0.302 4.262 3.960 -0.000 0.000 0.289 9 G C -2.302 172.736 174.900 0.230 0.000 1.295 9 G CA -0.840 44.398 45.100 0.230 0.000 0.869 9 G HN 0.685 nan 8.290 nan 0.000 0.522 10 D N 1.554 122.049 120.400 0.158 0.000 2.339 10 D HA 0.170 4.809 4.640 -0.000 0.000 0.256 10 D C 1.488 177.846 176.300 0.097 0.000 1.214 10 D CA -0.303 53.752 54.000 0.091 0.000 0.877 10 D CB 0.511 41.294 40.800 -0.028 0.000 1.111 10 D HN 0.552 nan 8.370 nan 0.000 0.478 11 W N 3.676 125.002 121.300 0.043 0.000 2.465 11 W HA -0.044 4.615 4.660 -0.001 0.000 0.268 11 W C 0.706 177.220 176.519 -0.007 0.000 1.242 11 W CA 0.069 57.424 57.345 0.016 0.000 1.248 11 W CB -0.532 28.939 29.460 0.018 0.000 1.118 11 W HN 0.237 nan 8.180 nan 0.000 0.587 12 K N 0.434 120.489 120.400 -0.576 0.000 2.486 12 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 12 K C 2.140 178.596 176.600 -0.241 0.000 1.033 12 K CA 1.007 56.971 56.287 -0.538 0.000 1.004 12 K CB 0.002 32.070 32.500 -0.720 0.000 0.798 12 K HN 0.283 nan 8.250 nan 0.000 0.495 13 G N 0.346 109.057 108.800 -0.147 0.000 2.801 13 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.213 13 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.213 13 G C -0.295 174.581 174.900 -0.040 0.000 1.052 13 G CA -0.158 44.893 45.100 -0.082 0.000 0.868 13 G HN 0.047 nan 8.290 nan 0.000 0.589 14 E N 1.648 121.840 120.200 -0.012 0.000 2.149 14 E HA 0.288 4.638 4.350 -0.000 0.000 0.255 14 E C 1.086 177.624 176.600 -0.103 0.000 0.888 14 E CA -0.694 55.694 56.400 -0.019 0.000 0.742 14 E CB 0.732 30.480 29.700 0.080 0.000 1.164 14 E HN 0.147 nan 8.360 nan 0.000 0.422 15 K N 3.404 123.672 120.400 -0.220 0.000 2.699 15 K HA -0.084 4.235 4.320 -0.000 0.000 0.205 15 K C -0.202 176.149 176.600 -0.415 0.000 1.008 15 K CA 0.815 56.934 56.287 -0.280 0.000 1.100 15 K CB -0.189 32.114 32.500 -0.328 0.000 0.878 15 K HN 0.604 nan 8.250 nan 0.000 0.496 16 H N -0.565 118.283 119.070 -0.371 0.000 2.800 16 H HA 0.162 4.718 4.556 0.000 0.000 0.257 16 H C 0.011 175.022 175.328 -0.528 0.000 0.967 16 H CA -0.313 55.319 56.048 -0.693 0.000 1.192 16 H CB 0.765 29.438 29.762 -1.816 0.000 1.441 16 H HN -0.102 nan 8.280 nan 0.000 0.461 17 V N 5.471 125.297 119.914 -0.147 0.000 2.557 17 V HA 0.000 4.120 4.120 -0.000 0.000 0.301 17 V C -2.020 174.142 176.094 0.113 0.000 1.026 17 V CA -1.040 61.343 62.300 0.140 0.000 1.137 17 V CB 0.307 32.288 31.823 0.264 0.000 0.917 17 V HN 0.165 nan 8.190 nan 0.000 0.484 18 P HA 0.200 nan 4.420 nan 0.000 0.276 18 P C -0.651 176.664 177.300 0.026 0.000 1.243 18 P CA -0.065 63.090 63.100 0.092 0.000 0.768 18 P CB 1.048 32.843 31.700 0.157 0.000 0.856 19 V N 5.967 125.837 119.914 -0.073 0.000 2.407 19 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 19 V C 0.718 176.702 176.094 -0.185 0.000 1.037 19 V CA -0.465 61.680 62.300 -0.258 0.000 0.900 19 V CB 0.831 32.384 31.823 -0.450 0.000 0.983 19 V HN 0.387 nan 8.190 nan 0.000 0.459 20 I N 4.955 125.424 120.570 -0.170 0.000 2.354 20 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 20 I C -0.006 176.064 176.117 -0.079 0.000 0.989 20 I CA -0.251 61.010 61.300 -0.065 0.000 1.188 20 I CB 1.377 39.383 38.000 0.009 0.000 1.342 20 I HN 0.623 nan 8.210 nan 0.000 0.457 21 E N 5.740 125.921 120.200 -0.031 0.000 2.314 21 E HA 0.548 4.897 4.350 -0.000 0.000 0.272 21 E C -1.690 174.957 176.600 0.079 0.000 0.884 21 E CA -0.801 55.568 56.400 -0.050 0.000 0.753 21 E CB 2.882 32.512 29.700 -0.117 0.000 1.213 21 E HN 0.529 nan 8.360 nan 0.000 0.432 22 Y N -0.754 119.530 120.300 -0.026 0.000 2.644 22 Y HA 0.718 5.267 4.550 -0.000 0.000 0.338 22 Y C -1.251 174.650 175.900 0.001 0.000 1.119 22 Y CA -1.153 56.944 58.100 -0.004 0.000 1.060 22 Y CB 1.723 40.169 38.460 -0.024 0.000 1.294 22 Y HN 0.479 nan 8.280 nan 0.000 0.472 23 E N 1.325 121.660 120.200 0.224 0.000 2.290 23 E HA 0.431 4.781 4.350 -0.000 0.000 0.274 23 E C -1.739 174.980 176.600 0.199 0.000 0.889 23 E CA -0.952 55.518 56.400 0.117 0.000 0.760 23 E CB 1.706 31.442 29.700 0.061 0.000 1.206 23 E HN 0.737 nan 8.360 nan 0.000 0.419 24 R N 3.157 123.759 120.500 0.171 0.000 2.265 24 R HA 0.193 4.533 4.340 -0.000 0.000 0.328 24 R C -0.795 175.545 176.300 0.067 0.000 0.969 24 R CA -0.362 55.812 56.100 0.122 0.000 0.832 24 R CB 1.278 31.657 30.300 0.131 0.000 1.139 24 R HN 0.518 nan 8.270 nan 0.000 0.457 25 E N 3.279 123.507 120.200 0.048 0.000 2.400 25 E HA 0.167 4.517 4.350 -0.000 0.000 0.232 25 E C 0.391 177.005 176.600 0.023 0.000 0.988 25 E CA 0.014 56.432 56.400 0.031 0.000 0.823 25 E CB 0.777 30.492 29.700 0.026 0.000 1.246 25 E HN 0.965 nan 8.360 nan 0.000 0.441 26 G N 3.943 112.757 108.800 0.023 0.000 2.675 26 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.312 26 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.312 26 G C 0.843 175.752 174.900 0.015 0.000 1.186 26 G CA 0.519 45.630 45.100 0.018 0.000 0.965 26 G HN 0.548 nan 8.290 nan 0.000 0.548 27 E N 0.217 120.424 120.200 0.011 0.000 2.447 27 E HA 0.321 4.670 4.350 -0.000 0.000 0.195 27 E C 0.740 177.340 176.600 -0.000 0.000 1.028 27 E CA -0.214 56.190 56.400 0.006 0.000 0.876 27 E CB 0.007 29.711 29.700 0.007 0.000 0.885 27 E HN 0.434 nan 8.360 nan 0.000 0.500 28 L N 1.402 122.628 121.223 0.004 0.000 2.309 28 L HA 0.354 4.694 4.340 -0.000 0.000 0.282 28 L C -0.596 176.278 176.870 0.007 0.000 1.036 28 L CA -0.800 54.042 54.840 0.004 0.000 0.806 28 L CB 1.980 44.047 42.059 0.013 0.000 1.220 28 L HN -0.212 nan 8.230 nan 0.000 0.429 29 V N 3.207 123.116 119.914 -0.009 0.000 2.376 29 V HA 0.283 4.402 4.120 -0.000 0.000 0.287 29 V C -0.206 175.914 176.094 0.044 0.000 1.015 29 V CA -0.832 61.464 62.300 -0.006 0.000 0.834 29 V CB 1.496 33.240 31.823 -0.132 0.000 1.001 29 V HN 0.642 nan 8.190 nan 0.000 0.428 30 K N 4.032 124.494 120.400 0.104 0.000 2.264 30 K HA 0.624 4.944 4.320 -0.000 0.000 0.277 30 K C -0.854 175.870 176.600 0.208 0.000 1.067 30 K CA -0.371 56.005 56.287 0.149 0.000 0.900 30 K CB 1.748 34.325 32.500 0.130 0.000 1.124 30 K HN 0.474 nan 8.250 nan 0.000 0.469 31 V N 3.546 123.604 119.914 0.239 0.000 2.459 31 V HA 0.334 4.453 4.120 -0.000 0.000 0.295 31 V C -0.171 176.077 176.094 0.256 0.000 1.029 31 V CA -0.846 61.602 62.300 0.246 0.000 0.874 31 V CB 1.483 33.417 31.823 0.185 0.000 0.985 31 V HN 0.632 nan 8.190 nan 0.000 0.438 32 K N 3.449 123.916 120.400 0.111 0.000 2.292 32 K HA 0.784 5.104 4.320 -0.000 0.000 0.257 32 K C -1.813 174.742 176.600 -0.076 0.000 0.940 32 K CA -0.438 55.757 56.287 -0.154 0.000 0.811 32 K CB 2.070 34.417 32.500 -0.254 0.000 1.120 32 K HN 0.514 nan 8.250 nan 0.000 0.428 33 V N 4.488 124.361 119.914 -0.069 0.000 2.638 33 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 33 V C -0.999 175.078 176.094 -0.029 0.000 1.052 33 V CA -0.756 61.558 62.300 0.022 0.000 0.885 33 V CB 1.670 33.616 31.823 0.206 0.000 0.999 33 V HN 0.922 nan 8.190 nan 0.000 0.424 34 Q N 3.150 122.918 119.800 -0.054 0.000 2.391 34 Q HA 0.795 5.134 4.340 -0.000 0.000 0.279 34 Q C -2.387 173.574 176.000 -0.066 0.000 1.028 34 Q CA -0.770 54.984 55.803 -0.081 0.000 0.836 34 Q CB 2.667 31.326 28.738 -0.132 0.000 1.414 34 Q HN 0.401 nan 8.270 nan 0.000 0.397 35 V N 1.777 121.632 119.914 -0.097 0.000 2.398 35 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 35 V C 0.818 176.844 176.094 -0.113 0.000 1.026 35 V CA 0.643 62.881 62.300 -0.103 0.000 0.868 35 V CB 1.015 32.736 31.823 -0.170 0.000 0.982 35 V HN 1.146 nan 8.190 nan 0.000 0.443 36 G N 3.977 112.743 108.800 -0.056 0.000 2.141 36 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.195 36 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.195 36 G C 0.779 175.671 174.900 -0.014 0.000 1.012 36 G CA 0.390 45.468 45.100 -0.037 0.000 0.696 36 G HN 0.681 nan 8.290 nan 0.000 0.508 37 K N -0.317 120.098 120.400 0.025 0.000 1.985 37 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 37 K C 2.177 178.834 176.600 0.094 0.000 1.047 37 K CA 1.837 58.157 56.287 0.055 0.000 0.932 37 K CB -0.039 32.508 32.500 0.077 0.000 0.716 37 K HN 0.329 nan 8.250 nan 0.000 0.439 38 E N -0.014 120.280 120.200 0.156 0.000 2.028 38 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 38 E C 0.011 176.620 176.600 0.013 0.000 0.984 38 E CA 0.894 57.350 56.400 0.093 0.000 0.800 38 E CB 0.337 30.077 29.700 0.066 0.000 0.758 38 E HN 0.154 nan 8.360 nan 0.000 0.448 39 I N 2.284 122.848 120.570 -0.011 0.000 2.503 39 I HA 0.300 4.470 4.170 -0.000 0.000 0.277 39 I C -2.359 173.716 176.117 -0.071 0.000 1.078 39 I CA -2.752 58.515 61.300 -0.056 0.000 1.184 39 I CB 0.281 38.226 38.000 -0.091 0.000 1.353 39 I HN -0.114 nan 8.210 nan 0.000 0.490 40 P HA -0.149 nan 4.420 nan 0.000 0.266 40 P C -0.142 177.115 177.300 -0.073 0.000 1.162 40 P CA 0.974 64.041 63.100 -0.055 0.000 0.758 40 P CB 0.345 32.010 31.700 -0.058 0.000 0.774 41 H N 3.886 122.843 119.070 -0.188 0.000 2.457 41 H HA 0.363 4.919 4.556 -0.001 0.000 0.335 41 H C -2.165 173.021 175.328 -0.236 0.000 1.115 41 H CA -2.306 53.594 56.048 -0.247 0.000 1.219 41 H CB 0.563 30.164 29.762 -0.269 0.000 1.471 41 H HN 0.217 nan 8.280 nan 0.000 0.491 42 P HA -0.019 nan 4.420 nan 0.000 0.266 42 P C -0.378 176.934 177.300 0.019 0.000 1.186 42 P CA 0.348 63.333 63.100 -0.192 0.000 0.767 42 P CB 0.454 31.924 31.700 -0.383 0.000 0.820 43 N N 1.176 119.890 118.700 0.023 0.000 2.725 43 N HA 0.177 4.917 4.740 -0.000 0.000 0.248 43 N C -1.265 174.374 175.510 0.216 0.000 1.402 43 N CA -0.294 52.849 53.050 0.155 0.000 0.766 43 N CB 0.374 38.933 38.487 0.120 0.000 1.223 43 N HN 0.397 nan 8.380 nan 0.000 0.515 44 T N -2.456 112.261 114.554 0.271 0.000 2.926 44 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 44 T C 1.204 176.146 174.700 0.404 0.000 1.054 44 T CA -0.387 61.909 62.100 0.327 0.000 1.015 44 T CB 1.011 69.999 68.868 0.200 0.000 1.167 44 T HN 0.012 nan 8.240 nan 0.000 0.526 45 T N 0.864 115.622 114.554 0.339 0.000 2.803 45 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 45 T C 1.380 176.260 174.700 0.300 0.000 1.052 45 T CA 1.862 64.139 62.100 0.295 0.000 1.136 45 T CB -0.307 68.674 68.868 0.188 0.000 0.864 45 T HN 0.744 nan 8.240 nan 0.000 0.467 46 E N -0.425 119.908 120.200 0.222 0.000 2.276 46 E HA 0.118 4.467 4.350 -0.000 0.000 0.193 46 E C 0.751 177.406 176.600 0.091 0.000 0.983 46 E CA 0.435 56.912 56.400 0.130 0.000 0.861 46 E CB 0.234 29.986 29.700 0.087 0.000 0.817 46 E HN 0.585 nan 8.360 nan 0.000 0.485 47 H N 0.575 119.652 119.070 0.011 0.000 3.172 47 H HA 0.204 4.760 4.556 -0.000 0.000 0.322 47 H C -1.125 174.221 175.328 0.030 0.000 1.003 47 H CA -0.777 55.223 56.048 -0.080 0.000 1.466 47 H CB 0.375 30.113 29.762 -0.041 0.000 1.673 47 H HN 0.183 nan 8.280 nan 0.000 0.512 48 H N 3.877 123.027 119.070 0.133 0.000 3.014 48 H HA 0.197 4.752 4.556 -0.001 0.000 0.337 48 H C -1.260 174.026 175.328 -0.070 0.000 1.320 48 H CA -1.066 54.959 56.048 -0.038 0.000 1.128 48 H CB 1.115 30.706 29.762 -0.285 0.000 1.862 48 H HN 0.280 nan 8.280 nan 0.000 0.536 49 I N 2.747 123.335 120.570 0.030 0.000 2.396 49 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 49 I C 1.585 177.923 176.117 0.370 0.000 1.056 49 I CA -0.217 61.099 61.300 0.027 0.000 1.365 49 I CB 1.031 38.947 38.000 -0.141 0.000 1.407 49 I HN 0.584 nan 8.210 nan 0.000 0.509 50 R N 5.525 126.219 120.500 0.324 0.000 2.100 50 R HA 0.023 4.363 4.340 -0.000 0.000 0.220 50 R C -0.334 176.246 176.300 0.467 0.000 1.091 50 R CA 1.023 57.406 56.100 0.472 0.000 0.986 50 R CB 0.009 30.618 30.300 0.514 0.000 0.888 50 R HN 0.743 nan 8.270 nan 0.000 0.444 51 Y N -2.979 117.519 120.300 0.330 0.000 2.741 51 Y HA 0.598 5.147 4.550 -0.001 0.000 0.339 51 Y C -1.368 174.655 175.900 0.205 0.000 1.226 51 Y CA -1.612 56.485 58.100 -0.004 0.000 1.072 51 Y CB 0.917 39.365 38.460 -0.020 0.000 1.331 51 Y HN -0.213 nan 8.280 nan 0.000 0.453 52 I N 1.686 122.493 120.570 0.395 0.000 2.569 52 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 52 I C -1.184 175.213 176.117 0.468 0.000 1.088 52 I CA -0.685 60.894 61.300 0.465 0.000 1.047 52 I CB 2.392 40.685 38.000 0.488 0.000 1.237 52 I HN 0.692 nan 8.210 nan 0.000 0.421 53 E N 4.951 125.399 120.200 0.412 0.000 2.227 53 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 53 E C -1.529 175.064 176.600 -0.011 0.000 0.907 53 E CA -0.916 55.589 56.400 0.175 0.000 0.786 53 E CB 3.319 33.132 29.700 0.189 0.000 1.191 53 E HN 0.238 nan 8.360 nan 0.000 0.411 54 L N 2.820 123.771 121.223 -0.453 0.000 2.362 54 L HA 0.480 4.819 4.340 -0.000 0.000 0.275 54 L C -1.870 174.721 176.870 -0.465 0.000 0.998 54 L CA -0.367 54.185 54.840 -0.480 0.000 0.820 54 L CB 0.719 42.113 42.059 -1.109 0.000 1.270 54 L HN 0.469 nan 8.230 nan 0.000 0.415 55 Y N 4.379 124.704 120.300 0.042 0.000 2.562 55 Y HA 0.666 5.215 4.550 -0.001 0.000 0.343 55 Y C -0.989 175.114 175.900 0.339 0.000 1.025 55 Y CA -0.564 57.636 58.100 0.166 0.000 1.082 55 Y CB 2.042 40.587 38.460 0.141 0.000 1.264 55 Y HN 0.492 nan 8.280 nan 0.000 0.478 56 F N 3.309 123.447 119.950 0.312 0.000 2.617 56 F HA 0.519 5.046 4.527 -0.001 0.000 0.325 56 F C -2.161 173.789 175.800 0.251 0.000 1.179 56 F CA -1.550 56.594 58.000 0.240 0.000 0.965 56 F CB 1.104 40.188 39.000 0.140 0.000 1.232 56 F HN 0.330 nan 8.300 nan 0.000 0.461 57 L N 9.373 130.595 121.223 -0.002 0.000 2.283 57 L HA 0.657 4.996 4.340 -0.000 0.000 0.281 57 L C -2.576 173.963 176.870 -0.552 0.000 1.033 57 L CA -2.221 52.482 54.840 -0.228 0.000 0.848 57 L CB 0.667 42.782 42.059 0.093 0.000 1.226 57 L HN 0.334 nan 8.230 nan 0.000 0.429 58 P HA 0.018 nan 4.420 nan 0.000 0.269 58 P C -0.814 176.359 177.300 -0.212 0.000 1.209 58 P CA -0.175 62.563 63.100 -0.603 0.000 0.776 58 P CB 0.418 31.888 31.700 -0.384 0.000 0.876 59 E N 1.732 121.888 120.200 -0.073 0.000 2.558 59 E HA 0.137 4.486 4.350 -0.000 0.000 0.255 59 E C 1.131 177.707 176.600 -0.040 0.000 0.968 59 E CA 0.940 57.323 56.400 -0.028 0.000 0.939 59 E CB -0.704 29.007 29.700 0.017 0.000 0.921 59 E HN 0.759 nan 8.360 nan 0.000 0.477 60 G N 3.505 112.277 108.800 -0.048 0.000 2.184 60 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 60 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 60 G C -0.017 174.837 174.900 -0.076 0.000 0.975 60 G CA 0.550 45.620 45.100 -0.051 0.000 0.642 60 G HN 0.601 nan 8.290 nan 0.000 0.536 61 E N -0.421 119.715 120.200 -0.107 0.000 2.250 61 E HA 0.430 4.779 4.350 -0.000 0.000 0.265 61 E C 0.462 176.922 176.600 -0.234 0.000 1.033 61 E CA -0.900 55.418 56.400 -0.136 0.000 0.888 61 E CB 0.546 30.176 29.700 -0.117 0.000 1.151 61 E HN 0.122 nan 8.360 nan 0.000 0.412 62 N N 0.360 118.842 118.700 -0.362 0.000 2.325 62 N HA 0.100 4.840 4.740 -0.000 0.000 0.182 62 N C -0.659 174.281 175.510 -0.950 0.000 1.088 62 N CA 0.462 53.102 53.050 -0.683 0.000 0.879 62 N CB 0.444 38.367 38.487 -0.940 0.000 0.983 62 N HN 0.274 nan 8.380 nan 0.000 0.471 63 F N 0.239 120.038 119.950 -0.252 0.000 2.477 63 F HA 0.355 4.881 4.527 -0.001 0.000 0.335 63 F C 0.306 175.779 175.800 -0.545 0.000 1.130 63 F CA -1.076 56.718 58.000 -0.343 0.000 0.948 63 F CB 1.739 40.545 39.000 -0.323 0.000 1.154 63 F HN -0.352 nan 8.300 nan 0.000 0.439 64 V N 4.860 124.642 119.914 -0.220 0.000 2.686 64 V HA 0.232 4.352 4.120 -0.000 0.000 0.295 64 V C -0.944 175.033 176.094 -0.195 0.000 1.055 64 V CA -0.237 61.936 62.300 -0.211 0.000 1.050 64 V CB 0.759 32.506 31.823 -0.126 0.000 0.984 64 V HN 0.632 nan 8.190 nan 0.000 0.482 65 Y N 4.116 124.501 120.300 0.142 0.000 2.377 65 Y HA 0.425 4.974 4.550 -0.001 0.000 0.339 65 Y C 0.284 176.290 175.900 0.177 0.000 1.011 65 Y CA -0.517 57.669 58.100 0.144 0.000 1.093 65 Y CB 1.564 40.092 38.460 0.113 0.000 1.201 65 Y HN 0.561 nan 8.280 nan 0.000 0.455 66 Q N 2.031 121.984 119.800 0.255 0.000 2.295 66 Q HA 0.226 4.566 4.340 -0.000 0.000 0.259 66 Q C -0.157 175.801 176.000 -0.070 0.000 0.976 66 Q CA -0.197 55.547 55.803 -0.098 0.000 0.923 66 Q CB 1.179 29.828 28.738 -0.147 0.000 1.185 66 Q HN 0.812 nan 8.270 nan 0.000 0.410 67 V N 3.033 122.845 119.914 -0.171 0.000 2.500 67 V HA 0.262 4.382 4.120 -0.000 0.000 0.243 67 V C 0.819 176.847 176.094 -0.110 0.000 1.039 67 V CA 1.285 63.520 62.300 -0.108 0.000 1.053 67 V CB 0.406 32.131 31.823 -0.163 0.000 0.695 67 V HN 0.892 nan 8.190 nan 0.000 0.463 68 G N -0.576 108.089 108.800 -0.226 0.000 2.506 68 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 68 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 68 G C -1.564 173.395 174.900 0.098 0.000 1.425 68 G CA -0.737 44.400 45.100 0.061 0.000 0.788 68 G HN 0.152 nan 8.290 nan 0.000 0.490 69 R N -0.427 120.222 120.500 0.247 0.000 2.548 69 R HA 0.623 4.963 4.340 -0.000 0.000 0.280 69 R C -1.964 174.387 176.300 0.085 0.000 1.061 69 R CA -0.534 55.648 56.100 0.137 0.000 0.915 69 R CB 2.244 32.512 30.300 -0.053 0.000 1.210 69 R HN 0.489 nan 8.270 nan 0.000 0.442 70 V N 3.722 123.652 119.914 0.026 0.000 2.444 70 V HA 0.372 4.492 4.120 -0.000 0.000 0.294 70 V C -0.531 175.285 176.094 -0.462 0.000 1.022 70 V CA -0.760 61.407 62.300 -0.221 0.000 0.850 70 V CB 1.708 33.355 31.823 -0.295 0.000 0.992 70 V HN 0.791 nan 8.190 nan 0.000 0.426 71 E N 4.184 124.162 120.200 -0.370 0.000 2.175 71 E HA 0.520 4.869 4.350 -0.000 0.000 0.278 71 E C -1.413 174.974 176.600 -0.356 0.000 0.969 71 E CA -0.424 55.788 56.400 -0.313 0.000 0.796 71 E CB 1.862 31.520 29.700 -0.071 0.000 1.104 71 E HN 0.584 nan 8.360 nan 0.000 0.395 72 F N 1.564 121.629 119.950 0.192 0.000 2.313 72 F HA 0.161 4.688 4.527 -0.000 0.000 0.369 72 F C 1.452 177.309 175.800 0.096 0.000 1.109 72 F CA -0.649 57.423 58.000 0.121 0.000 1.132 72 F CB 0.987 40.094 39.000 0.178 0.000 1.291 72 F HN 0.445 nan 8.300 nan 0.000 0.496 73 T N -0.849 113.741 114.554 0.060 0.000 3.086 73 T HA 0.456 4.805 4.350 -0.000 0.000 0.250 73 T C 0.515 175.019 174.700 -0.326 0.000 1.074 73 T CA -0.075 62.001 62.100 -0.041 0.000 0.988 73 T CB 0.212 69.083 68.868 0.006 0.000 0.988 73 T HN 0.452 nan 8.240 nan 0.000 0.530 74 A N 1.471 123.957 122.820 -0.557 0.000 2.303 74 A HA 0.634 4.954 4.320 -0.000 0.000 0.320 74 A C -0.263 176.783 177.584 -0.896 0.000 1.192 74 A CA -0.794 50.915 52.037 -0.547 0.000 0.821 74 A CB 0.528 19.349 19.000 -0.298 0.000 1.188 74 A HN 0.563 nan 8.150 nan 0.000 0.492 75 H N 2.169 121.103 119.070 -0.227 0.000 2.767 75 H HA 0.295 4.850 4.556 -0.000 0.000 0.235 75 H C 1.255 176.395 175.328 -0.312 0.000 1.256 75 H CA 0.268 56.209 56.048 -0.178 0.000 0.957 75 H CB 0.638 30.247 29.762 -0.256 0.000 2.117 75 H HN 1.317 nan 8.280 nan 0.000 0.602 76 G N 1.804 110.137 108.800 -0.779 0.000 2.199 76 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.254 76 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.254 76 G C 0.481 175.251 174.900 -0.217 0.000 0.982 76 G CA 0.383 45.052 45.100 -0.719 0.000 0.632 76 G HN 0.502 nan 8.290 nan 0.000 0.529 77 E N 1.080 121.209 120.200 -0.118 0.000 2.392 77 E HA 0.497 4.847 4.350 -0.000 0.000 0.264 77 E C 0.194 176.762 176.600 -0.053 0.000 1.024 77 E CA 0.609 56.987 56.400 -0.035 0.000 0.903 77 E CB 1.435 31.139 29.700 0.007 0.000 0.963 77 E HN 1.268 nan 8.360 nan 0.000 0.432 78 S N 0.197 115.884 115.700 -0.021 0.000 2.643 78 S HA 0.211 4.681 4.470 -0.000 0.000 0.270 78 S C 0.749 175.348 174.600 -0.002 0.000 1.166 78 S CA -0.306 57.882 58.200 -0.020 0.000 0.815 78 S CB 0.722 63.906 63.200 -0.026 0.000 1.139 78 S HN 0.632 nan 8.310 nan 0.000 0.472 79 V N -0.002 119.911 119.914 -0.002 0.000 3.026 79 V HA 0.022 4.142 4.120 -0.000 0.000 0.265 79 V C 1.387 177.486 176.094 0.008 0.000 1.121 79 V CA 1.704 64.006 62.300 0.005 0.000 1.142 79 V CB -1.350 30.475 31.823 0.003 0.000 0.730 79 V HN 0.747 nan 8.190 nan 0.000 0.503 80 N N 1.183 119.888 118.700 0.008 0.000 2.422 80 N HA 0.374 5.114 4.740 -0.000 0.000 0.181 80 N C 0.905 176.426 175.510 0.019 0.000 1.080 80 N CA 1.127 54.184 53.050 0.013 0.000 0.893 80 N CB 0.962 39.456 38.487 0.012 0.000 0.973 80 N HN 0.819 nan 8.380 nan 0.000 0.456 81 G N 0.312 109.124 108.800 0.021 0.000 2.343 81 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.465 81 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.465 81 G C -3.155 171.767 174.900 0.037 0.000 1.282 81 G CA -1.050 44.068 45.100 0.029 0.000 0.996 81 G HN -0.105 nan 8.290 nan 0.000 0.521 82 P HA 0.257 nan 4.420 nan 0.000 0.271 82 P C 0.164 177.518 177.300 0.089 0.000 1.216 82 P CA 0.391 63.535 63.100 0.072 0.000 0.776 82 P CB 0.070 31.819 31.700 0.083 0.000 0.881 83 N N -0.063 118.707 118.700 0.117 0.000 2.738 83 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 83 N C 0.283 175.877 175.510 0.140 0.000 1.047 83 N CA 1.187 54.352 53.050 0.191 0.000 0.707 83 N CB -2.005 36.609 38.487 0.212 0.000 0.937 83 N HN 0.660 nan 8.380 nan 0.000 0.545 84 T N -6.002 108.590 114.554 0.063 0.000 3.016 84 T HA 0.147 4.497 4.350 -0.000 0.000 0.271 84 T C 1.502 176.209 174.700 0.012 0.000 0.968 84 T CA 0.265 62.393 62.100 0.047 0.000 0.891 84 T CB 0.183 69.071 68.868 0.032 0.000 1.149 84 T HN 0.261 nan 8.240 nan 0.000 0.524 85 S N 1.844 117.514 115.700 -0.050 0.000 2.461 85 S HA 0.041 4.510 4.470 -0.000 0.000 0.228 85 S C 1.042 175.604 174.600 -0.063 0.000 1.005 85 S CA 1.034 59.185 58.200 -0.082 0.000 0.942 85 S CB -0.630 62.479 63.200 -0.152 0.000 0.776 85 S HN 0.490 nan 8.310 nan 0.000 0.514 86 D N -0.609 119.779 120.400 -0.021 0.000 3.041 86 D HA -0.144 4.495 4.640 -0.000 0.000 0.220 86 D C -1.006 175.316 176.300 0.038 0.000 1.157 86 D CA 0.838 54.906 54.000 0.113 0.000 0.876 86 D CB -1.657 39.193 40.800 0.083 0.000 1.107 86 D HN 0.366 nan 8.370 nan 0.000 0.422 87 V N 1.842 121.622 119.914 -0.223 0.000 2.380 87 V HA 0.532 4.651 4.120 -0.000 0.000 0.286 87 V C -0.518 175.307 176.094 -0.449 0.000 1.015 87 V CA -0.614 61.565 62.300 -0.201 0.000 0.834 87 V CB 1.050 32.769 31.823 -0.174 0.000 1.009 87 V HN 0.106 nan 8.190 nan 0.000 0.428 88 Y N 1.371 121.642 120.300 -0.049 0.000 2.477 88 Y HA 0.597 5.146 4.550 -0.001 0.000 0.347 88 Y C 0.532 176.386 175.900 -0.077 0.000 0.981 88 Y CA -0.853 57.205 58.100 -0.070 0.000 1.033 88 Y CB 2.413 40.862 38.460 -0.020 0.000 1.245 88 Y HN 0.439 nan 8.280 nan 0.000 0.455 89 T N 3.438 118.003 114.554 0.017 0.000 2.743 89 T HA 0.248 4.598 4.350 -0.000 0.000 0.292 89 T C -0.367 174.334 174.700 0.002 0.000 0.972 89 T CA -0.899 61.218 62.100 0.028 0.000 0.967 89 T CB 0.432 69.330 68.868 0.050 0.000 0.926 89 T HN 0.345 nan 8.240 nan 0.000 0.459 90 E N 4.391 124.552 120.200 -0.064 0.000 2.373 90 E HA 0.146 4.495 4.350 -0.000 0.000 0.267 90 E C -1.974 174.262 176.600 -0.607 0.000 1.032 90 E CA -2.565 53.709 56.400 -0.209 0.000 0.889 90 E CB 0.728 30.349 29.700 -0.132 0.000 0.984 90 E HN 0.336 nan 8.360 nan 0.000 0.425 91 P HA 0.171 nan 4.420 nan 0.000 0.231 91 P C -0.411 176.419 177.300 -0.784 0.000 1.756 91 P CA 0.335 62.542 63.100 -1.488 0.000 0.990 91 P CB -0.453 30.783 31.700 -0.773 0.000 1.973 92 I N 0.979 121.220 120.570 -0.549 0.000 2.439 92 I HA 0.531 4.701 4.170 -0.000 0.000 0.285 92 I C 0.002 176.145 176.117 0.044 0.000 1.021 92 I CA -0.916 60.277 61.300 -0.178 0.000 1.091 92 I CB 2.150 40.070 38.000 -0.133 0.000 1.242 92 I HN 0.051 nan 8.210 nan 0.000 0.439 93 A N 6.272 129.106 122.820 0.022 0.000 2.342 93 A HA 0.784 5.104 4.320 -0.000 0.000 0.323 93 A C -1.589 175.775 177.584 -0.366 0.000 1.125 93 A CA -0.338 51.665 52.037 -0.057 0.000 0.785 93 A CB 0.752 19.803 19.000 0.085 0.000 1.221 93 A HN 0.619 nan 8.150 nan 0.000 0.463 94 Y N 0.544 120.629 120.300 -0.359 0.000 2.393 94 Y HA 0.647 5.196 4.550 -0.000 0.000 0.341 94 Y C -0.875 174.721 175.900 -0.506 0.000 0.988 94 Y CA -0.204 57.744 58.100 -0.254 0.000 1.078 94 Y CB 2.141 40.530 38.460 -0.119 0.000 1.203 94 Y HN 0.601 nan 8.280 nan 0.000 0.453 95 F N 1.943 122.004 119.950 0.185 0.000 2.547 95 F HA 0.549 5.075 4.527 -0.001 0.000 0.316 95 F C -0.890 174.956 175.800 0.076 0.000 1.121 95 F CA -1.192 56.865 58.000 0.095 0.000 0.911 95 F CB 1.571 40.596 39.000 0.043 0.000 1.179 95 F HN 0.007 nan 8.300 nan 0.000 0.443 96 V N 4.802 124.841 119.914 0.208 0.000 2.311 96 V HA 0.353 4.472 4.120 -0.000 0.000 0.275 96 V C -0.669 175.476 176.094 0.084 0.000 1.022 96 V CA -0.538 61.832 62.300 0.116 0.000 0.830 96 V CB 1.275 33.136 31.823 0.064 0.000 1.012 96 V HN 0.561 nan 8.190 nan 0.000 0.452 97 L N 5.398 126.648 121.223 0.045 0.000 2.272 97 L HA 0.564 4.903 4.340 -0.000 0.000 0.289 97 L C -0.059 176.793 176.870 -0.031 0.000 1.032 97 L CA -0.117 54.716 54.840 -0.013 0.000 0.810 97 L CB 1.150 43.153 42.059 -0.094 0.000 1.205 97 L HN 0.557 nan 8.230 nan 0.000 0.422 98 K N 3.730 124.119 120.400 -0.018 0.000 2.268 98 K HA 0.567 4.887 4.320 -0.000 0.000 0.276 98 K C -0.894 175.697 176.600 -0.014 0.000 1.080 98 K CA -0.120 56.158 56.287 -0.014 0.000 0.910 98 K CB 0.588 33.086 32.500 -0.004 0.000 1.163 98 K HN 0.784 nan 8.250 nan 0.000 0.465 99 T N 2.312 116.854 114.554 -0.020 0.000 2.893 99 T HA 0.237 4.587 4.350 -0.000 0.000 0.337 99 T C -0.534 174.172 174.700 0.010 0.000 1.587 99 T CA -0.692 61.414 62.100 0.010 0.000 1.066 99 T CB 1.092 69.981 68.868 0.034 0.000 1.414 99 T HN 0.629 nan 8.240 nan 0.000 0.488 100 K N 1.230 121.656 120.400 0.044 0.000 2.358 100 K HA 0.264 4.584 4.320 -0.000 0.000 0.200 100 K C 0.413 177.056 176.600 0.072 0.000 1.030 100 K CA -0.147 56.165 56.287 0.042 0.000 1.097 100 K CB 0.545 33.069 32.500 0.038 0.000 0.862 100 K HN 0.355 nan 8.250 nan 0.000 0.534 101 K N 1.348 121.826 120.400 0.129 0.000 2.107 101 K HA 0.205 4.525 4.320 -0.000 0.000 0.251 101 K C -0.060 176.683 176.600 0.239 0.000 1.012 101 K CA 0.032 56.439 56.287 0.201 0.000 0.920 101 K CB 0.903 33.579 32.500 0.293 0.000 1.033 101 K HN -0.134 nan 8.250 nan 0.000 0.478 102 K N -0.226 120.314 120.400 0.234 0.000 2.306 102 K HA 0.658 4.978 4.320 -0.000 0.000 0.236 102 K C -0.114 176.669 176.600 0.305 0.000 1.013 102 K CA -0.916 55.495 56.287 0.206 0.000 0.857 102 K CB 2.014 34.577 32.500 0.104 0.000 1.214 102 K HN 0.799 nan 8.250 nan 0.000 0.449 103 G N 0.570 109.541 108.800 0.285 0.000 2.513 103 G HA2 0.099 4.059 3.960 -0.000 0.000 0.182 103 G HA3 0.099 4.059 3.960 -0.000 0.000 0.182 103 G C -1.838 173.175 174.900 0.188 0.000 1.190 103 G CA -0.651 44.590 45.100 0.235 0.000 0.987 103 G HN 0.433 nan 8.290 nan 0.000 0.479 104 K N 0.021 120.518 120.400 0.162 0.000 2.324 104 K HA 0.777 5.096 4.320 -0.000 0.000 0.253 104 K C -1.046 175.553 176.600 -0.001 0.000 0.932 104 K CA -0.669 55.590 56.287 -0.047 0.000 0.799 104 K CB 1.579 33.919 32.500 -0.267 0.000 1.154 104 K HN 0.411 nan 8.250 nan 0.000 0.425 105 L N 4.745 125.881 121.223 -0.145 0.000 2.317 105 L HA 0.496 4.835 4.340 -0.000 0.000 0.281 105 L C -1.149 175.617 176.870 -0.172 0.000 1.024 105 L CA -0.986 53.832 54.840 -0.037 0.000 0.810 105 L CB 0.964 42.973 42.059 -0.083 0.000 1.240 105 L HN 0.643 nan 8.230 nan 0.000 0.427 106 Y N 1.290 121.681 120.300 0.151 0.000 2.446 106 Y HA 0.720 5.270 4.550 0.001 0.000 0.345 106 Y C 0.127 176.142 175.900 0.191 0.000 0.984 106 Y CA -0.939 57.251 58.100 0.151 0.000 1.058 106 Y CB 2.017 40.554 38.460 0.128 0.000 1.220 106 Y HN 0.532 nan 8.280 nan 0.000 0.455 107 A N 2.968 125.980 122.820 0.320 0.000 2.342 107 A HA 0.790 5.110 4.320 -0.000 0.000 0.323 107 A C -1.906 175.869 177.584 0.318 0.000 1.125 107 A CA -0.651 51.554 52.037 0.280 0.000 0.785 107 A CB 1.124 20.243 19.000 0.198 0.000 1.221 107 A HN 0.658 nan 8.150 nan 0.000 0.463 108 L N 2.747 124.191 121.223 0.368 0.000 2.376 108 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 108 L C -0.070 177.022 176.870 0.370 0.000 0.987 108 L CA 0.159 55.214 54.840 0.358 0.000 0.828 108 L CB 1.844 44.138 42.059 0.392 0.000 1.249 108 L HN 0.799 nan 8.230 nan 0.000 0.409 109 S N 3.446 119.328 115.700 0.303 0.000 2.566 109 S HA 0.702 5.172 4.470 -0.000 0.000 0.298 109 S C -1.214 173.471 174.600 0.142 0.000 1.083 109 S CA -0.654 57.660 58.200 0.190 0.000 0.978 109 S CB 1.731 65.055 63.200 0.207 0.000 1.073 109 S HN 0.547 nan 8.310 nan 0.000 0.491 110 Y N 0.947 121.058 120.300 -0.315 0.000 2.326 110 Y HA 0.566 5.116 4.550 0.000 0.000 0.329 110 Y C -0.252 175.607 175.900 -0.069 0.000 0.973 110 Y CA -1.239 56.727 58.100 -0.222 0.000 1.162 110 Y CB 1.028 39.163 38.460 -0.542 0.000 1.147 110 Y HN 1.167 nan 8.280 nan 0.000 0.456 111 C N 6.297 125.364 119.300 -0.387 0.000 2.382 111 C HA 0.295 4.755 4.460 -0.000 0.000 0.363 111 C C 1.391 175.951 174.990 -0.715 0.000 1.213 111 C CA -0.078 58.780 59.018 -0.266 0.000 2.363 111 C CB 0.196 28.022 27.740 0.144 0.000 2.397 111 C HN 1.020 nan 8.230 nan 0.000 0.573 112 N N 2.360 120.783 118.700 -0.463 0.000 2.446 112 N HA -0.049 4.690 4.740 -0.000 0.000 0.179 112 N C 0.807 176.127 175.510 -0.316 0.000 1.054 112 N CA 1.615 54.393 53.050 -0.453 0.000 0.905 112 N CB -0.319 37.909 38.487 -0.431 0.000 0.973 112 N HN 0.895 nan 8.380 nan 0.000 0.448 113 I N -4.935 115.441 120.570 -0.323 0.000 4.310 113 I HA 0.372 4.542 4.170 -0.000 0.000 0.328 113 I C 0.193 176.112 176.117 -0.330 0.000 1.406 113 I CA -0.429 60.666 61.300 -0.342 0.000 1.174 113 I CB -0.022 37.675 38.000 -0.505 0.000 1.279 113 I HN -0.132 nan 8.210 nan 0.000 0.471 114 H N 1.354 120.360 119.070 -0.107 0.000 2.923 114 H HA 0.503 5.059 4.556 -0.001 0.000 0.268 114 H C 1.194 176.558 175.328 0.059 0.000 1.148 114 H CA 0.198 56.247 56.048 0.002 0.000 1.146 114 H CB 0.966 30.752 29.762 0.041 0.000 1.607 114 H HN 0.541 nan 8.280 nan 0.000 0.566 115 G N 1.073 109.896 108.800 0.039 0.000 2.642 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.231 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.231 115 G C -0.634 174.356 174.900 0.151 0.000 1.338 115 G CA -0.545 44.604 45.100 0.081 0.000 0.883 115 G HN 0.131 nan 8.290 nan 0.000 0.570 116 L N -0.732 120.553 121.223 0.105 0.000 2.334 116 L HA 0.711 5.050 4.340 -0.000 0.000 0.277 116 L C -0.210 176.559 176.870 -0.168 0.000 1.075 116 L CA -0.461 54.459 54.840 0.135 0.000 0.804 116 L CB 1.220 43.358 42.059 0.130 0.000 1.174 116 L HN 0.583 nan 8.230 nan 0.000 0.438 117 W N 1.296 122.651 121.300 0.093 0.000 2.936 117 W HA 0.549 5.209 4.660 0.000 0.000 0.338 117 W C -0.470 176.118 176.519 0.115 0.000 1.121 117 W CA -0.442 56.956 57.345 0.089 0.000 1.209 117 W CB 1.716 31.231 29.460 0.092 0.000 1.420 117 W HN 0.452 nan 8.180 nan 0.000 0.516 118 E N 1.479 121.872 120.200 0.322 0.000 2.433 118 E HA 0.765 5.115 4.350 -0.000 0.000 0.273 118 E C -1.419 175.332 176.600 0.252 0.000 0.950 118 E CA -1.029 55.524 56.400 0.255 0.000 0.796 118 E CB 2.615 32.418 29.700 0.172 0.000 1.330 118 E HN 0.238 nan 8.360 nan 0.000 0.455 119 N N -0.203 118.631 118.700 0.223 0.000 3.185 119 N HA 0.261 5.001 4.740 -0.000 0.000 0.238 119 N C -2.192 173.409 175.510 0.152 0.000 1.451 119 N CA -0.399 52.758 53.050 0.179 0.000 0.888 119 N CB 2.037 40.614 38.487 0.149 0.000 1.413 119 N HN 0.758 nan 8.380 nan 0.000 0.511 120 E N -0.770 119.476 120.200 0.078 0.000 2.375 120 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 120 E C -1.401 175.173 176.600 -0.044 0.000 0.972 120 E CA -0.945 55.435 56.400 -0.034 0.000 0.782 120 E CB 1.479 31.094 29.700 -0.142 0.000 1.229 120 E HN 0.349 nan 8.360 nan 0.000 0.439 121 V N -1.438 118.433 119.914 -0.073 0.000 3.078 121 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 121 V C -0.287 175.788 176.094 -0.032 0.000 1.138 121 V CA -0.832 61.465 62.300 -0.005 0.000 1.007 121 V CB 1.676 33.547 31.823 0.080 0.000 1.045 121 V HN 0.748 nan 8.190 nan 0.000 0.432 122 T N 3.929 118.499 114.554 0.025 0.000 2.817 122 T HA 0.529 4.878 4.350 -0.000 0.000 0.293 122 T C -0.406 174.317 174.700 0.037 0.000 0.964 122 T CA 0.101 62.212 62.100 0.018 0.000 1.085 122 T CB 0.901 69.795 68.868 0.042 0.000 0.921 122 T HN 0.848 nan 8.240 nan 0.000 0.502 123 L N 5.166 126.346 121.223 -0.071 0.000 2.255 123 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 123 L C 0.285 177.116 176.870 -0.065 0.000 1.046 123 L CA -0.072 54.597 54.840 -0.284 0.000 0.816 123 L CB 0.080 41.882 42.059 -0.429 0.000 1.197 123 L HN 0.561 nan 8.230 nan 0.000 0.427 124 E N 0.000 120.236 120.200 0.059 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.455 56.400 0.092 0.000 0.976 124 E CB 0.000 29.783 29.700 0.138 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440