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 1dzb_1_X DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 2 V N 2.585 122.514 119.914 0.024 0.000 2.364 2 V HA 0.264 4.384 4.120 0.000 0.000 0.272 2 V C -0.809 175.321 176.094 0.059 0.000 1.036 2 V CA -0.429 61.933 62.300 0.103 0.000 0.880 2 V CB -0.034 31.849 31.823 0.100 0.000 0.991 2 V HN 0.554 nan 8.190 nan 0.000 0.460 3 Y N 2.691 123.009 120.300 0.029 0.000 2.326 3 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 3 Y C 1.209 176.995 175.900 -0.190 0.000 1.240 3 Y CA 0.715 58.752 58.100 -0.105 0.000 1.365 3 Y CB 0.907 39.233 38.460 -0.223 0.000 1.289 3 Y HN 0.700 nan 8.280 nan 0.000 0.548 4 G N 2.042 110.822 108.800 -0.034 0.000 2.476 4 G HA2 0.172 4.132 3.960 0.000 0.000 0.269 4 G HA3 0.172 4.132 3.960 0.000 0.000 0.269 4 G C 0.788 175.523 174.900 -0.275 0.000 1.195 4 G CA -0.634 44.416 45.100 -0.083 0.000 0.843 4 G HN 0.831 nan 8.290 nan 0.000 0.545 5 R N 0.195 120.548 120.500 -0.244 0.000 2.081 5 R HA -0.091 4.250 4.340 0.000 0.000 0.235 5 R C 1.983 178.203 176.300 -0.134 0.000 1.131 5 R CA 1.844 57.763 56.100 -0.303 0.000 0.960 5 R CB -0.643 29.745 30.300 0.146 0.000 0.856 5 R HN 0.512 nan 8.270 nan 0.000 0.436 6 c N 1.467 120.039 118.600 -0.046 0.000 2.450 6 c HA -0.013 4.557 4.570 0.000 0.000 0.279 6 c C 2.385 176.460 174.090 -0.026 0.000 1.335 6 c CA 0.929 57.245 56.329 -0.021 0.000 1.749 6 c CB -0.696 41.812 42.510 -0.004 0.000 1.963 6 c HN 0.681 nan 8.230 nan 0.000 0.501 7 E N 1.092 121.285 120.200 -0.013 0.000 2.106 7 E HA -0.201 4.149 4.350 0.000 0.000 0.192 7 E C 1.920 178.550 176.600 0.049 0.000 0.984 7 E CA 0.921 57.347 56.400 0.043 0.000 0.806 7 E CB -0.486 29.264 29.700 0.083 0.000 0.750 7 E HN 0.448 nan 8.360 nan 0.000 0.458 8 L N 1.333 122.528 121.223 -0.046 0.000 2.093 8 L HA 0.020 4.360 4.340 0.000 0.000 0.208 8 L C 2.391 179.135 176.870 -0.210 0.000 1.085 8 L CA 1.873 56.528 54.840 -0.308 0.000 0.755 8 L CB -0.678 41.065 42.059 -0.527 0.000 0.904 8 L HN 0.215 nan 8.230 nan 0.000 0.435 9 A N -0.621 122.127 122.820 -0.120 0.000 1.933 9 A HA -0.079 4.241 4.320 0.000 0.000 0.218 9 A C 2.422 179.978 177.584 -0.047 0.000 1.175 9 A CA 1.726 53.732 52.037 -0.052 0.000 0.628 9 A CB -1.004 17.992 19.000 -0.006 0.000 0.814 9 A HN 0.541 nan 8.150 nan 0.000 0.444 10 A N -0.217 122.579 122.820 -0.040 0.000 1.872 10 A HA 0.258 4.578 4.320 0.000 0.000 0.214 10 A C 2.521 180.079 177.584 -0.044 0.000 1.187 10 A CA 1.853 53.874 52.037 -0.027 0.000 0.614 10 A CB -1.063 17.931 19.000 -0.009 0.000 0.826 10 A HN 1.009 nan 8.150 nan 0.000 0.442 11 A N -0.343 122.446 122.820 -0.052 0.000 1.902 11 A HA -0.149 4.171 4.320 0.000 0.000 0.217 11 A C 2.267 179.779 177.584 -0.120 0.000 1.181 11 A CA 1.895 53.891 52.037 -0.069 0.000 0.623 11 A CB -0.603 18.368 19.000 -0.050 0.000 0.818 11 A HN 0.533 nan 8.150 nan 0.000 0.443 12 M N -0.835 118.670 119.600 -0.158 0.000 2.159 12 M HA -0.155 4.325 4.480 0.000 0.000 0.263 12 M C 2.281 178.472 176.300 -0.181 0.000 1.063 12 M CA 1.920 57.100 55.300 -0.200 0.000 1.110 12 M CB -0.295 32.186 32.600 -0.199 0.000 1.374 12 M HN 0.440 nan 8.290 nan 0.000 0.411 13 K N 0.597 120.933 120.400 -0.108 0.000 2.097 13 K HA -0.171 4.149 4.320 0.000 0.000 0.205 13 K C 2.129 178.685 176.600 -0.074 0.000 1.050 13 K CA 1.227 57.469 56.287 -0.076 0.000 0.938 13 K CB -0.078 32.405 32.500 -0.028 0.000 0.718 13 K HN 0.220 nan 8.250 nan 0.000 0.442 14 R N 0.686 121.144 120.500 -0.069 0.000 2.096 14 R HA -0.063 4.277 4.340 0.000 0.000 0.235 14 R C 1.846 178.099 176.300 -0.079 0.000 1.127 14 R CA 1.112 57.177 56.100 -0.058 0.000 0.968 14 R CB -0.115 30.157 30.300 -0.046 0.000 0.861 14 R HN 0.201 nan 8.270 nan 0.000 0.440 15 L N -0.085 121.067 121.223 -0.118 0.000 2.627 15 L HA 0.220 4.560 4.340 0.000 0.000 0.233 15 L C 0.868 177.625 176.870 -0.189 0.000 1.144 15 L CA 0.464 55.215 54.840 -0.148 0.000 0.892 15 L CB 0.415 42.368 42.059 -0.175 0.000 1.039 15 L HN 0.551 nan 8.230 nan 0.000 0.442 16 G N 0.157 108.857 108.800 -0.166 0.000 2.171 16 G HA2 -0.252 3.708 3.960 0.000 0.000 0.238 16 G HA3 -0.252 3.708 3.960 0.000 0.000 0.238 16 G C 0.521 175.283 174.900 -0.230 0.000 1.039 16 G CA -0.005 45.006 45.100 -0.148 0.000 0.759 16 G HN 0.326 nan 8.290 nan 0.000 0.501 17 L N -0.269 120.736 121.223 -0.364 0.000 2.567 17 L HA 0.205 4.545 4.340 0.000 0.000 0.225 17 L C 1.098 177.831 176.870 -0.227 0.000 1.119 17 L CA -0.099 54.379 54.840 -0.605 0.000 0.871 17 L CB 0.134 41.476 42.059 -1.195 0.000 1.036 17 L HN 0.210 nan 8.230 nan 0.000 0.459 18 D N 1.809 122.177 120.400 -0.053 0.000 2.349 18 D HA -0.060 4.580 4.640 0.000 0.000 0.266 18 D C 0.751 177.144 176.300 0.155 0.000 1.293 18 D CA 0.670 54.726 54.000 0.092 0.000 0.926 18 D CB -0.099 40.745 40.800 0.074 0.000 1.090 18 D HN 0.169 nan 8.370 nan 0.000 0.502 19 N N 2.878 121.733 118.700 0.258 0.000 2.901 19 N HA -0.287 4.453 4.740 0.000 0.000 0.248 19 N C -0.833 174.815 175.510 0.231 0.000 1.044 19 N CA -0.008 53.175 53.050 0.222 0.000 0.847 19 N CB -1.168 37.392 38.487 0.123 0.000 1.127 19 N HN 0.463 nan 8.380 nan 0.000 0.562 20 Y N 2.320 122.733 120.300 0.188 0.000 2.569 20 Y HA 0.050 4.600 4.550 0.000 0.000 0.332 20 Y C 1.083 177.182 175.900 0.333 0.000 1.120 20 Y CA 0.790 58.985 58.100 0.157 0.000 1.416 20 Y CB 0.352 38.780 38.460 -0.053 0.000 1.210 20 Y HN 0.077 nan 8.280 nan 0.000 0.528 21 R N 3.844 124.199 120.500 -0.243 0.000 3.641 21 R HA -0.202 4.138 4.340 0.000 0.000 0.286 21 R C 1.021 177.325 176.300 0.006 0.000 1.153 21 R CA 0.917 56.977 56.100 -0.067 0.000 0.775 21 R CB -2.279 28.102 30.300 0.135 0.000 1.215 21 R HN 1.397 nan 8.270 nan 0.000 0.474 22 G N -1.396 107.395 108.800 -0.016 0.000 2.168 22 G HA2 -0.390 3.570 3.960 0.000 0.000 0.263 22 G HA3 -0.390 3.570 3.960 0.000 0.000 0.263 22 G C -0.140 174.708 174.900 -0.088 0.000 0.977 22 G CA 0.773 45.828 45.100 -0.074 0.000 0.659 22 G HN 0.427 nan 8.290 nan 0.000 0.533 23 Y N 2.044 122.453 120.300 0.182 0.000 2.341 23 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 23 Y C 1.247 177.324 175.900 0.295 0.000 0.997 23 Y CA -0.232 57.973 58.100 0.174 0.000 1.149 23 Y CB 1.258 39.713 38.460 -0.008 0.000 1.171 23 Y HN 0.365 nan 8.280 nan 0.000 0.494 24 S N 2.864 118.772 115.700 0.346 0.000 2.573 24 S HA -0.015 4.455 4.470 0.000 0.000 0.277 24 S C 1.172 176.012 174.600 0.399 0.000 1.346 24 S CA -0.772 57.619 58.200 0.318 0.000 1.034 24 S CB 0.759 64.111 63.200 0.254 0.000 0.879 24 S HN 0.779 nan 8.310 nan 0.000 0.528 25 L N 3.227 124.657 121.223 0.346 0.000 2.051 25 L HA 0.010 4.351 4.340 0.000 0.000 0.214 25 L C 2.445 179.516 176.870 0.336 0.000 1.076 25 L CA 2.571 57.621 54.840 0.350 0.000 0.758 25 L CB -1.612 40.563 42.059 0.194 0.000 0.890 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.768 108.201 108.800 0.281 0.000 2.475 26 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 26 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 26 G C 1.511 176.549 174.900 0.230 0.000 1.125 26 G CA 0.942 46.210 45.100 0.280 0.000 0.755 26 G HN 0.522 nan 8.290 nan 0.000 0.565 27 N N 0.170 118.990 118.700 0.200 0.000 2.104 27 N HA -0.122 4.618 4.740 0.000 0.000 0.190 27 N C 1.971 177.355 175.510 -0.210 0.000 1.024 27 N CA 1.414 54.503 53.050 0.066 0.000 0.853 27 N CB -0.285 38.174 38.487 -0.047 0.000 1.008 27 N HN 0.605 nan 8.380 nan 0.000 0.424 28 W N 0.979 122.214 121.300 -0.108 0.000 2.453 28 W HA 0.042 4.702 4.660 -0.000 0.000 0.289 28 W C 2.327 178.725 176.519 -0.203 0.000 1.215 28 W CA -0.096 57.086 57.345 -0.272 0.000 1.297 28 W CB -0.798 28.503 29.460 -0.265 0.000 1.113 28 W HN -0.202 nan 8.180 nan 0.000 0.551 29 V N -0.315 119.662 119.914 0.106 0.000 2.358 29 V HA -0.332 3.788 4.120 0.000 0.000 0.246 29 V C 2.195 178.205 176.094 -0.140 0.000 1.047 29 V CA 1.799 64.136 62.300 0.062 0.000 1.035 29 V CB -1.210 30.699 31.823 0.143 0.000 0.658 29 V HN 0.415 nan 8.190 nan 0.000 0.452 30 c N 0.290 118.710 118.600 -0.299 0.000 2.446 30 c HA -0.057 4.513 4.570 0.000 0.000 0.277 30 c C 3.106 177.036 174.090 -0.267 0.000 1.275 30 c CA 0.713 56.650 56.329 -0.654 0.000 1.727 30 c CB -1.218 41.063 42.510 -0.381 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.486 31 A N 0.689 123.453 122.820 -0.094 0.000 1.873 31 A HA -0.031 4.289 4.320 0.000 0.000 0.218 31 A C 2.511 180.008 177.584 -0.144 0.000 1.193 31 A CA 2.661 54.639 52.037 -0.097 0.000 0.629 31 A CB -1.362 17.354 19.000 -0.473 0.000 0.826 31 A HN 0.884 nan 8.150 nan 0.000 0.447 32 A N -0.363 122.369 122.820 -0.147 0.000 1.908 32 A HA -0.193 4.127 4.320 0.000 0.000 0.218 32 A C 2.072 179.513 177.584 -0.239 0.000 1.181 32 A CA 2.568 54.567 52.037 -0.063 0.000 0.627 32 A CB -0.468 18.594 19.000 0.104 0.000 0.818 32 A HN 0.498 nan 8.150 nan 0.000 0.445 33 K N -0.524 119.528 120.400 -0.580 0.000 2.009 33 K HA -0.128 4.192 4.320 0.000 0.000 0.210 33 K C 1.378 177.447 176.600 -0.885 0.000 1.049 33 K CA 2.070 57.577 56.287 -1.299 0.000 0.929 33 K CB -0.702 30.723 32.500 -1.791 0.000 0.714 33 K HN 0.390 nan 8.250 nan 0.000 0.440 34 F N 1.151 120.878 119.950 -0.372 0.000 2.416 34 F HA 0.077 4.604 4.527 0.000 0.000 0.296 34 F C 2.174 177.911 175.800 -0.106 0.000 1.099 34 F CA 0.700 58.581 58.000 -0.198 0.000 1.427 34 F CB -0.031 38.876 39.000 -0.154 0.000 1.079 34 F HN 0.087 nan 8.300 nan 0.000 0.536 35 E N -0.146 120.081 120.200 0.045 0.000 2.046 35 E HA -0.102 4.248 4.350 0.000 0.000 0.190 35 E C 1.917 178.539 176.600 0.036 0.000 0.982 35 E CA 1.761 58.213 56.400 0.087 0.000 0.800 35 E CB -0.409 29.373 29.700 0.138 0.000 0.756 35 E HN 0.392 nan 8.360 nan 0.000 0.449 36 S N -0.458 115.231 115.700 -0.017 0.000 2.780 36 S HA 0.130 4.600 4.470 0.000 0.000 0.248 36 S C 0.444 175.010 174.600 -0.058 0.000 1.036 36 S CA 0.014 58.209 58.200 -0.009 0.000 1.061 36 S CB 0.266 63.497 63.200 0.050 0.000 1.037 36 S HN 0.084 nan 8.310 nan 0.000 0.584 37 N N 1.083 119.656 118.700 -0.213 0.000 2.747 37 N HA -0.221 4.519 4.740 0.000 0.000 0.249 37 N C -0.447 174.975 175.510 -0.146 0.000 1.107 37 N CA 0.848 53.718 53.050 -0.300 0.000 0.707 37 N CB -2.303 36.099 38.487 -0.141 0.000 1.054 37 N HN 0.502 nan 8.380 nan 0.000 0.555 38 F N -3.207 116.718 119.950 -0.042 0.000 3.034 38 F HA -0.259 4.268 4.527 -0.000 0.000 0.286 38 F C 0.765 176.620 175.800 0.091 0.000 0.804 38 F CA 0.742 58.752 58.000 0.017 0.000 1.161 38 F CB -2.032 36.997 39.000 0.048 0.000 1.317 38 F HN 0.421 nan 8.300 nan 0.000 0.453 39 N N 0.841 119.669 118.700 0.214 0.000 2.437 39 N HA 0.238 4.978 4.740 0.000 0.000 0.259 39 N C 1.219 176.845 175.510 0.194 0.000 0.983 39 N CA 0.675 53.838 53.050 0.189 0.000 0.937 39 N CB 1.273 39.837 38.487 0.128 0.000 1.122 39 N HN 0.212 nan 8.380 nan 0.000 0.499 40 T N 0.586 115.276 114.554 0.226 0.000 3.007 40 T HA -0.132 4.218 4.350 0.000 0.000 0.270 40 T C 1.152 176.002 174.700 0.250 0.000 1.107 40 T CA 1.207 63.441 62.100 0.225 0.000 1.118 40 T CB -0.265 68.743 68.868 0.233 0.000 0.889 40 T HN 0.528 nan 8.240 nan 0.000 0.506 41 H N 1.328 120.456 119.070 0.097 0.000 2.529 41 H HA 0.699 5.255 4.556 0.000 0.000 0.277 41 H C 0.810 176.178 175.328 0.067 0.000 1.004 41 H CA -0.663 55.435 56.048 0.083 0.000 1.167 41 H CB -0.629 29.171 29.762 0.064 0.000 1.445 41 H HN 0.569 nan 8.280 nan 0.000 0.554 42 A N 0.679 123.547 122.820 0.079 0.000 2.477 42 A HA 0.450 4.770 4.320 0.000 0.000 0.246 42 A C 0.409 177.948 177.584 -0.075 0.000 1.078 42 A CA 0.371 52.409 52.037 0.001 0.000 0.770 42 A CB -0.107 18.911 19.000 0.030 0.000 1.011 42 A HN 0.487 nan 8.150 nan 0.000 0.494 43 T N 0.128 114.598 114.554 -0.140 0.000 2.906 43 T HA 0.640 4.990 4.350 0.000 0.000 0.295 43 T C -0.808 173.773 174.700 -0.197 0.000 1.061 43 T CA -0.940 61.004 62.100 -0.260 0.000 1.000 43 T CB 1.642 70.308 68.868 -0.337 0.000 1.103 43 T HN 0.683 nan 8.240 nan 0.000 0.486 44 N N 0.919 119.487 118.700 -0.220 0.000 2.519 44 N HA 0.300 5.040 4.740 0.000 0.000 0.291 44 N C -1.223 174.206 175.510 -0.135 0.000 1.107 44 N CA -0.567 52.407 53.050 -0.127 0.000 0.904 44 N CB 2.257 40.705 38.487 -0.066 0.000 1.500 44 N HN 0.660 nan 8.380 nan 0.000 0.510 45 R N 2.602 123.039 120.500 -0.105 0.000 2.410 45 R HA 0.341 4.681 4.340 0.000 0.000 0.288 45 R C -0.869 175.397 176.300 -0.056 0.000 1.051 45 R CA 0.089 56.136 56.100 -0.087 0.000 1.021 45 R CB 0.292 30.549 30.300 -0.072 0.000 1.032 45 R HN 0.571 nan 8.270 nan 0.000 0.481 46 N N -0.086 118.583 118.700 -0.051 0.000 2.459 46 N HA 0.191 4.931 4.740 0.000 0.000 0.288 46 N C 0.226 175.715 175.510 -0.034 0.000 1.186 46 N CA -0.243 52.785 53.050 -0.036 0.000 0.917 46 N CB 1.629 40.094 38.487 -0.037 0.000 1.219 46 N HN 0.783 nan 8.380 nan 0.000 0.525 47 T N -3.166 111.374 114.554 -0.024 0.000 3.035 47 T HA -0.122 4.228 4.350 0.000 0.000 0.268 47 T C 0.854 175.536 174.700 -0.029 0.000 1.109 47 T CA 0.789 62.876 62.100 -0.022 0.000 1.119 47 T CB -0.286 68.576 68.868 -0.011 0.000 0.900 47 T HN 0.641 nan 8.240 nan 0.000 0.503 48 D N 0.872 121.247 120.400 -0.042 0.000 2.328 48 D HA 0.218 4.858 4.640 0.000 0.000 0.226 48 D C 1.640 177.895 176.300 -0.076 0.000 1.066 48 D CA 0.445 54.410 54.000 -0.059 0.000 0.861 48 D CB -0.757 39.996 40.800 -0.079 0.000 0.912 48 D HN 0.560 nan 8.370 nan 0.000 0.521 49 G N 0.260 109.023 108.800 -0.062 0.000 2.179 49 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 49 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 49 G C 0.450 175.312 174.900 -0.063 0.000 0.977 49 G CA 0.529 45.594 45.100 -0.057 0.000 0.641 49 G HN 0.828 nan 8.290 nan 0.000 0.533 50 S N -0.404 115.242 115.700 -0.089 0.000 2.617 50 S HA 0.731 5.201 4.470 0.000 0.000 0.269 50 S C 0.015 174.585 174.600 -0.049 0.000 1.292 50 S CA 0.582 58.733 58.200 -0.083 0.000 1.010 50 S CB 2.103 65.210 63.200 -0.156 0.000 0.944 50 S HN 0.605 nan 8.310 nan 0.000 0.536 51 T N 1.530 116.079 114.554 -0.007 0.000 2.887 51 T HA 0.455 4.805 4.350 0.000 0.000 0.288 51 T C -1.441 173.186 174.700 -0.121 0.000 1.021 51 T CA -0.697 61.326 62.100 -0.130 0.000 1.000 51 T CB 1.303 70.018 68.868 -0.255 0.000 1.034 51 T HN 0.622 nan 8.240 nan 0.000 0.467 52 D N 1.755 122.039 120.400 -0.194 0.000 2.232 52 D HA 0.356 4.996 4.640 0.000 0.000 0.242 52 D C -0.871 175.301 176.300 -0.213 0.000 1.093 52 D CA -0.001 53.964 54.000 -0.057 0.000 0.845 52 D CB 0.973 41.766 40.800 -0.011 0.000 1.124 52 D HN 0.411 nan 8.370 nan 0.000 0.467 53 Y N 0.587 120.926 120.300 0.065 0.000 2.409 53 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 53 Y C 1.294 177.242 175.900 0.080 0.000 1.033 53 Y CA -0.155 57.979 58.100 0.056 0.000 1.094 53 Y CB 1.997 40.491 38.460 0.057 0.000 1.210 53 Y HN 0.631 nan 8.280 nan 0.000 0.456 54 G N 1.460 110.381 108.800 0.201 0.000 2.698 54 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 54 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 54 G C 0.394 175.379 174.900 0.143 0.000 1.352 54 G CA -0.035 45.171 45.100 0.176 0.000 0.879 54 G HN 0.752 nan 8.290 nan 0.000 0.567 55 I N -1.291 119.357 120.570 0.129 0.000 2.361 55 I HA 0.111 4.281 4.170 0.000 0.000 0.251 55 I C 2.208 178.377 176.117 0.086 0.000 1.133 55 I CA 1.530 62.892 61.300 0.103 0.000 1.413 55 I CB -0.535 37.496 38.000 0.052 0.000 1.073 55 I HN 0.349 nan 8.210 nan 0.000 0.424 56 L N 0.781 122.075 121.223 0.119 0.000 2.910 56 L HA 0.265 4.605 4.340 0.000 0.000 0.252 56 L C 0.046 177.135 176.870 0.364 0.000 1.195 56 L CA -0.165 54.784 54.840 0.182 0.000 1.003 56 L CB -0.145 42.006 42.059 0.153 0.000 1.328 56 L HN 0.215 nan 8.230 nan 0.000 0.540 57 Q N 1.282 121.229 119.800 0.246 0.000 2.437 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.354 57 Q C -0.144 175.996 176.000 0.233 0.000 1.402 57 Q CA 1.006 56.938 55.803 0.216 0.000 1.020 57 Q CB -1.496 27.359 28.738 0.196 0.000 1.220 57 Q HN 0.510 nan 8.270 nan 0.000 0.368 58 I N 1.258 121.976 120.570 0.246 0.000 2.471 58 I HA 0.008 4.178 4.170 0.000 0.000 0.286 58 I C 1.089 177.384 176.117 0.296 0.000 1.079 58 I CA -0.138 61.288 61.300 0.209 0.000 1.398 58 I CB 0.537 38.650 38.000 0.189 0.000 1.403 58 I HN 0.189 nan 8.210 nan 0.000 0.530 59 N N 3.341 122.247 118.700 0.344 0.000 2.530 59 N HA 0.018 4.758 4.740 0.000 0.000 0.273 59 N C 1.013 176.695 175.510 0.287 0.000 1.173 59 N CA -0.073 53.164 53.050 0.312 0.000 0.967 59 N CB 1.012 39.680 38.487 0.302 0.000 1.109 59 N HN 0.574 nan 8.380 nan 0.000 0.453 60 S N 2.658 118.460 115.700 0.170 0.000 2.562 60 S HA -0.016 4.454 4.470 0.000 0.000 0.221 60 S C 1.701 176.228 174.600 -0.121 0.000 0.975 60 S CA 0.154 58.409 58.200 0.092 0.000 0.918 60 S CB -0.072 63.252 63.200 0.205 0.000 0.772 60 S HN 0.687 nan 8.310 nan 0.000 0.531 61 R N 0.072 120.376 120.500 -0.326 0.000 2.062 61 R HA 0.095 4.435 4.340 0.000 0.000 0.226 61 R C 1.528 177.363 176.300 -0.776 0.000 1.125 61 R CA 1.501 57.185 56.100 -0.694 0.000 0.966 61 R CB -0.124 29.478 30.300 -1.165 0.000 0.861 61 R HN 0.545 nan 8.270 nan 0.000 0.433 62 W N -1.449 119.636 121.300 -0.359 0.000 2.808 62 W HA 0.122 4.783 4.660 0.000 0.000 0.266 62 W C 1.074 177.069 176.519 -0.873 0.000 1.247 62 W CA -0.309 56.579 57.345 -0.762 0.000 1.440 62 W CB -0.360 28.370 29.460 -1.216 0.000 1.040 62 W HN 0.182 nan 8.180 nan 0.000 0.606 63 W N 0.327 121.717 121.300 0.150 0.000 2.735 63 W HA 0.122 4.782 4.660 -0.000 0.000 0.264 63 W C 0.958 177.499 176.519 0.037 0.000 1.233 63 W CA 0.442 57.845 57.345 0.097 0.000 1.408 63 W CB -0.258 29.261 29.460 0.098 0.000 1.038 63 W HN -0.327 nan 8.180 nan 0.000 0.603 64 c N -1.363 117.332 118.600 0.157 0.000 3.236 64 c HA 0.535 5.105 4.570 0.000 0.000 0.312 64 c C -0.558 173.511 174.090 -0.036 0.000 1.374 64 c CA -1.305 55.051 56.329 0.045 0.000 1.455 64 c CB 1.061 43.572 42.510 0.001 0.000 1.834 64 c HN 0.252 nan 8.230 nan 0.000 0.460 65 N N 0.883 119.544 118.700 -0.065 0.000 2.425 65 N HA 0.322 5.062 4.740 0.000 0.000 0.268 65 N C -0.394 175.050 175.510 -0.109 0.000 0.991 65 N CA -0.050 52.955 53.050 -0.074 0.000 0.931 65 N CB 1.134 39.591 38.487 -0.051 0.000 1.130 65 N HN 0.911 nan 8.380 nan 0.000 0.493 66 D N 2.727 123.073 120.400 -0.090 0.000 2.433 66 D HA 0.143 4.783 4.640 0.000 0.000 0.211 66 D C 1.166 177.450 176.300 -0.028 0.000 1.114 66 D CA 0.293 54.248 54.000 -0.075 0.000 0.837 66 D CB -0.052 40.733 40.800 -0.024 0.000 0.984 66 D HN 0.780 nan 8.370 nan 0.000 0.505 67 G N 1.974 110.755 108.800 -0.032 0.000 2.196 67 G HA2 -0.403 3.558 3.960 0.000 0.000 0.268 67 G HA3 -0.403 3.558 3.960 0.000 0.000 0.268 67 G C 0.917 175.807 174.900 -0.016 0.000 0.975 67 G CA 0.672 45.758 45.100 -0.024 0.000 0.648 67 G HN 0.651 nan 8.290 nan 0.000 0.538 68 R N -0.879 119.615 120.500 -0.010 0.000 2.629 68 R HA 0.445 4.785 4.340 0.000 0.000 0.408 68 R C -0.288 175.998 176.300 -0.023 0.000 1.057 68 R CA 0.207 56.302 56.100 -0.010 0.000 1.119 68 R CB 0.042 30.346 30.300 0.006 0.000 1.403 68 R HN 0.169 nan 8.270 nan 0.000 0.576 69 T N 2.103 116.632 114.554 -0.041 0.000 2.788 69 T HA 0.253 4.603 4.350 0.000 0.000 0.296 69 T C -1.996 172.649 174.700 -0.093 0.000 1.009 69 T CA -1.617 60.438 62.100 -0.075 0.000 0.949 69 T CB 1.959 70.767 68.868 -0.099 0.000 0.946 69 T HN -0.106 nan 8.240 nan 0.000 0.453 70 P HA -0.022 nan 4.420 nan 0.000 0.216 70 P C 1.067 178.317 177.300 -0.082 0.000 1.150 70 P CA 0.809 63.864 63.100 -0.075 0.000 0.843 70 P CB 0.195 31.858 31.700 -0.063 0.000 0.787 71 G N -1.064 107.668 108.800 -0.113 0.000 4.828 71 G HA2 0.268 4.228 3.960 0.000 0.000 0.294 71 G HA3 0.268 4.228 3.960 0.000 0.000 0.294 71 G C -0.277 174.538 174.900 -0.141 0.000 1.288 71 G CA -0.099 44.943 45.100 -0.097 0.000 0.987 71 G HN 0.250 nan 8.290 nan 0.000 0.587 72 S N 0.101 115.711 115.700 -0.151 0.000 2.562 72 S HA 0.611 5.081 4.470 0.000 0.000 0.281 72 S C -0.175 174.354 174.600 -0.119 0.000 1.333 72 S CA -0.157 57.935 58.200 -0.180 0.000 1.052 72 S CB 2.049 65.162 63.200 -0.145 0.000 0.884 72 S HN 0.053 nan 8.310 nan 0.000 0.506 73 K N 1.687 122.010 120.400 -0.128 0.000 2.259 73 K HA 0.481 4.801 4.320 0.000 0.000 0.249 73 K C -0.660 175.885 176.600 -0.092 0.000 0.942 73 K CA -0.720 55.522 56.287 -0.075 0.000 0.816 73 K CB 1.321 33.805 32.500 -0.026 0.000 1.155 73 K HN 0.734 nan 8.250 nan 0.000 0.428 74 N N 3.447 122.115 118.700 -0.053 0.000 2.886 74 N HA 0.109 4.849 4.740 0.000 0.000 0.285 74 N C -0.004 175.518 175.510 0.022 0.000 1.706 74 N CA -0.094 52.946 53.050 -0.017 0.000 0.904 74 N CB 0.036 38.515 38.487 -0.014 0.000 1.224 74 N HN 0.374 nan 8.380 nan 0.000 0.488 75 L N 0.341 121.563 121.223 -0.003 0.000 2.021 75 L HA -0.200 4.140 4.340 0.000 0.000 0.215 75 L C 1.942 178.928 176.870 0.194 0.000 1.074 75 L CA 1.475 56.364 54.840 0.082 0.000 0.760 75 L CB -0.943 41.116 42.059 0.001 0.000 0.889 75 L HN 0.548 nan 8.230 nan 0.000 0.433 76 c N -1.032 117.735 118.600 0.279 0.000 2.491 76 c HA -0.010 4.560 4.570 0.000 0.000 0.277 76 c C 1.454 175.611 174.090 0.111 0.000 1.455 76 c CA 0.164 56.616 56.329 0.205 0.000 1.758 76 c CB -1.922 40.735 42.510 0.245 0.000 1.745 76 c HN 0.720 nan 8.230 nan 0.000 0.558 77 N N 0.795 119.544 118.700 0.081 0.000 2.738 77 N HA -0.192 4.548 4.740 0.000 0.000 0.249 77 N C -0.641 174.887 175.510 0.030 0.000 1.047 77 N CA 0.671 53.748 53.050 0.044 0.000 0.707 77 N CB -0.883 37.627 38.487 0.038 0.000 0.937 77 N HN 0.760 nan 8.380 nan 0.000 0.545 78 I N -3.677 116.909 120.570 0.026 0.000 2.913 78 I HA 0.634 4.804 4.170 0.000 0.000 0.302 78 I C -2.847 173.256 176.117 -0.023 0.000 1.246 78 I CA -2.223 59.080 61.300 0.006 0.000 1.010 78 I CB 2.346 40.355 38.000 0.014 0.000 1.259 78 I HN -0.236 nan 8.210 nan 0.000 0.434 79 P HA 0.163 nan 4.420 nan 0.000 0.275 79 P C 0.519 177.736 177.300 -0.138 0.000 1.227 79 P CA -0.188 62.862 63.100 -0.082 0.000 0.781 79 P CB 1.192 32.855 31.700 -0.061 0.000 0.906 80 c N 1.676 120.108 118.600 -0.280 0.000 2.411 80 c HA -0.149 4.421 4.570 0.000 0.000 0.279 80 c C 2.982 176.851 174.090 -0.367 0.000 1.288 80 c CA 1.707 57.717 56.329 -0.531 0.000 1.764 80 c CB -1.932 39.740 42.510 -1.397 0.000 1.974 80 c HN 0.730 nan 8.230 nan 0.000 0.498 81 S N 2.374 117.947 115.700 -0.212 0.000 2.392 81 S HA -0.218 4.252 4.470 0.000 0.000 0.232 81 S C 1.900 176.498 174.600 -0.004 0.000 1.041 81 S CA 1.624 59.794 58.200 -0.049 0.000 1.026 81 S CB -0.639 62.553 63.200 -0.014 0.000 0.845 81 S HN 0.687 nan 8.310 nan 0.000 0.465 82 A N 1.053 123.861 122.820 -0.021 0.000 2.225 82 A HA 0.290 4.610 4.320 0.000 0.000 0.215 82 A C 2.021 179.623 177.584 0.031 0.000 1.164 82 A CA 0.865 52.907 52.037 0.008 0.000 0.710 82 A CB -0.660 18.340 19.000 -0.000 0.000 0.780 82 A HN 0.621 nan 8.150 nan 0.000 0.473 83 L N -1.106 120.139 121.223 0.036 0.000 2.592 83 L HA 0.193 4.533 4.340 0.000 0.000 0.227 83 L C 1.204 178.159 176.870 0.142 0.000 1.127 83 L CA 0.074 54.966 54.840 0.086 0.000 0.884 83 L CB 0.010 42.133 42.059 0.107 0.000 1.065 83 L HN 0.331 nan 8.230 nan 0.000 0.457 84 L N -1.190 120.127 121.223 0.157 0.000 2.667 84 L HA 0.158 4.498 4.340 0.000 0.000 0.232 84 L C 1.177 178.166 176.870 0.199 0.000 1.138 84 L CA -0.036 54.943 54.840 0.232 0.000 0.921 84 L CB 0.411 42.650 42.059 0.301 0.000 1.180 84 L HN 0.089 nan 8.230 nan 0.000 0.487 85 S N -0.958 114.819 115.700 0.129 0.000 2.603 85 S HA 0.109 4.579 4.470 0.000 0.000 0.268 85 S C 1.446 176.110 174.600 0.107 0.000 1.317 85 S CA -0.329 57.926 58.200 0.092 0.000 1.012 85 S CB 1.526 64.765 63.200 0.066 0.000 0.926 85 S HN 0.181 nan 8.310 nan 0.000 0.539 86 S N 1.571 117.316 115.700 0.075 0.000 2.402 86 S HA -0.060 4.410 4.470 0.000 0.000 0.229 86 S C 0.516 175.206 174.600 0.150 0.000 1.021 86 S CA 0.751 59.003 58.200 0.087 0.000 0.974 86 S CB -0.314 62.886 63.200 -0.001 0.000 0.800 86 S HN 0.839 nan 8.310 nan 0.000 0.484 87 D N 1.753 122.210 120.400 0.095 0.000 2.338 87 D HA 0.080 4.721 4.640 0.000 0.000 0.255 87 D C 0.909 177.250 176.300 0.070 0.000 1.237 87 D CA -0.338 53.710 54.000 0.079 0.000 0.883 87 D CB 0.290 41.114 40.800 0.040 0.000 1.087 87 D HN 0.381 nan 8.370 nan 0.000 0.485 88 I N 0.811 121.416 120.570 0.058 0.000 3.646 88 I HA 0.012 4.182 4.170 0.000 0.000 0.301 88 I C 1.270 177.363 176.117 -0.040 0.000 1.276 88 I CA -0.249 61.047 61.300 -0.006 0.000 1.254 88 I CB -0.199 37.742 38.000 -0.099 0.000 1.020 88 I HN 0.068 nan 8.210 nan 0.000 0.473 89 T N 1.886 116.424 114.554 -0.028 0.000 2.635 89 T HA -0.235 4.115 4.350 0.000 0.000 0.267 89 T C 2.143 176.814 174.700 -0.050 0.000 1.040 89 T CA 2.185 64.256 62.100 -0.048 0.000 1.156 89 T CB -0.300 68.549 68.868 -0.031 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.430 90 A N 1.074 123.881 122.820 -0.022 0.000 1.930 90 A HA -0.059 4.261 4.320 0.000 0.000 0.217 90 A C 2.619 180.193 177.584 -0.016 0.000 1.175 90 A CA 1.857 53.886 52.037 -0.014 0.000 0.627 90 A CB -0.754 18.249 19.000 0.006 0.000 0.815 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.546 115.149 115.700 -0.009 0.000 2.383 91 S HA -0.098 4.372 4.470 0.000 0.000 0.227 91 S C 1.866 176.435 174.600 -0.052 0.000 1.026 91 S CA 1.306 59.507 58.200 0.002 0.000 0.981 91 S CB -0.321 62.894 63.200 0.026 0.000 0.818 91 S HN 0.334 nan 8.310 nan 0.000 0.472 92 V N 2.616 122.463 119.914 -0.113 0.000 2.358 92 V HA -0.185 3.935 4.120 0.000 0.000 0.246 92 V C 1.817 177.764 176.094 -0.245 0.000 1.047 92 V CA 1.695 63.862 62.300 -0.221 0.000 1.035 92 V CB -0.884 30.786 31.823 -0.256 0.000 0.658 92 V HN 0.497 nan 8.190 nan 0.000 0.452 93 N N -1.054 117.544 118.700 -0.171 0.000 2.223 93 N HA -0.205 4.535 4.740 0.000 0.000 0.185 93 N C 1.866 177.308 175.510 -0.113 0.000 1.016 93 N CA 1.473 54.431 53.050 -0.153 0.000 0.863 93 N CB -0.270 38.161 38.487 -0.094 0.000 0.983 93 N HN 0.512 nan 8.380 nan 0.000 0.429 94 c N 0.643 119.200 118.600 -0.072 0.000 2.486 94 c HA 0.185 4.755 4.570 0.000 0.000 0.279 94 c C 2.848 176.854 174.090 -0.140 0.000 1.302 94 c CA 0.697 56.992 56.329 -0.057 0.000 1.720 94 c CB -1.146 41.370 42.510 0.010 0.000 2.030 94 c HN 0.475 nan 8.230 nan 0.000 0.490 95 A N 0.552 123.328 122.820 -0.073 0.000 1.948 95 A HA -0.232 4.088 4.320 0.000 0.000 0.220 95 A C 2.193 179.801 177.584 0.039 0.000 1.177 95 A CA 1.986 54.079 52.037 0.094 0.000 0.636 95 A CB -0.638 18.424 19.000 0.104 0.000 0.815 95 A HN 0.769 nan 8.150 nan 0.000 0.449 96 K N -0.242 120.022 120.400 -0.226 0.000 2.063 96 K HA -0.191 4.129 4.320 0.000 0.000 0.208 96 K C 2.088 178.722 176.600 0.056 0.000 1.048 96 K CA 1.853 57.953 56.287 -0.312 0.000 0.928 96 K CB -0.193 31.938 32.500 -0.615 0.000 0.713 96 K HN 0.513 nan 8.250 nan 0.000 0.442 97 K N 0.682 121.057 120.400 -0.042 0.000 2.025 97 K HA -0.085 4.235 4.320 0.000 0.000 0.207 97 K C 2.155 178.680 176.600 -0.124 0.000 1.049 97 K CA 1.289 57.575 56.287 -0.002 0.000 0.933 97 K CB -0.231 32.299 32.500 0.050 0.000 0.714 97 K HN 0.090 nan 8.250 nan 0.000 0.438 98 I N 1.427 121.698 120.570 -0.499 0.000 2.145 98 I HA -0.320 3.850 4.170 0.000 0.000 0.244 98 I C 2.387 178.405 176.117 -0.165 0.000 1.075 98 I CA 1.461 62.340 61.300 -0.703 0.000 1.332 98 I CB -0.445 36.967 38.000 -0.980 0.000 1.033 98 I HN 0.178 nan 8.210 nan 0.000 0.410 99 A N -0.578 122.330 122.820 0.146 0.000 2.206 99 A HA -0.024 4.296 4.320 0.000 0.000 0.211 99 A C 2.067 179.791 177.584 0.233 0.000 1.158 99 A CA 1.043 53.249 52.037 0.282 0.000 0.761 99 A CB -0.299 19.046 19.000 0.574 0.000 0.801 99 A HN 0.379 nan 8.150 nan 0.000 0.473 100 S N -0.543 115.275 115.700 0.195 0.000 2.597 100 S HA 0.203 4.673 4.470 0.000 0.000 0.224 100 S C 1.567 176.230 174.600 0.106 0.000 0.955 100 S CA 0.267 58.557 58.200 0.151 0.000 0.933 100 S CB 0.335 63.634 63.200 0.166 0.000 0.788 100 S HN 0.666 nan 8.310 nan 0.000 0.488 101 G N 1.090 109.947 108.800 0.095 0.000 2.650 101 G HA2 0.369 4.329 3.960 0.000 0.000 0.214 101 G HA3 0.369 4.329 3.960 0.000 0.000 0.214 101 G C 1.029 175.956 174.900 0.046 0.000 1.136 101 G CA 0.392 45.536 45.100 0.074 0.000 0.789 101 G HN 0.708 nan 8.290 nan 0.000 0.536 102 G N -0.434 108.398 108.800 0.053 0.000 2.229 102 G HA2 -0.215 3.745 3.960 0.000 0.000 0.189 102 G HA3 -0.215 3.745 3.960 0.000 0.000 0.189 102 G C 0.545 175.474 174.900 0.048 0.000 1.000 102 G CA 0.258 45.382 45.100 0.041 0.000 0.663 102 G HN 0.463 nan 8.290 nan 0.000 0.493 103 N N 0.389 119.123 118.700 0.056 0.000 2.235 103 N HA 0.395 5.135 4.740 0.000 0.000 0.231 103 N C 1.419 176.994 175.510 0.109 0.000 1.177 103 N CA 0.924 54.014 53.050 0.067 0.000 0.874 103 N CB 0.680 39.187 38.487 0.033 0.000 1.097 103 N HN 1.092 nan 8.380 nan 0.000 0.518 104 G N 1.695 110.584 108.800 0.149 0.000 2.564 104 G HA2 -0.335 3.625 3.960 0.000 0.000 0.273 104 G HA3 -0.335 3.625 3.960 0.000 0.000 0.273 104 G C 0.449 175.349 174.900 -0.000 0.000 1.242 104 G CA 0.171 45.413 45.100 0.237 0.000 0.951 104 G HN 0.261 nan 8.290 nan 0.000 0.564 105 M N 1.584 120.953 119.600 -0.385 0.000 2.494 105 M HA 0.106 4.586 4.480 0.000 0.000 0.232 105 M C 1.926 178.117 176.300 -0.182 0.000 1.137 105 M CA 0.080 54.984 55.300 -0.659 0.000 1.012 105 M CB -0.219 31.045 32.600 -2.226 0.000 1.567 105 M HN 0.484 nan 8.290 nan 0.000 0.486 106 N N 1.355 120.097 118.700 0.070 0.000 2.348 106 N HA -0.129 4.611 4.740 0.000 0.000 0.185 106 N C 1.656 177.241 175.510 0.125 0.000 1.019 106 N CA 1.344 54.526 53.050 0.220 0.000 0.880 106 N CB 0.027 38.620 38.487 0.178 0.000 0.965 106 N HN 0.392 nan 8.380 nan 0.000 0.437 107 A N 0.511 123.314 122.820 -0.028 0.000 2.067 107 A HA -0.105 4.215 4.320 0.000 0.000 0.219 107 A C 0.770 178.264 177.584 -0.150 0.000 1.158 107 A CA 0.351 52.305 52.037 -0.138 0.000 0.661 107 A CB -0.348 18.479 19.000 -0.287 0.000 0.801 107 A HN 0.315 nan 8.150 nan 0.000 0.452 108 W N 1.067 122.372 121.300 0.008 0.000 2.351 108 W HA 0.279 4.938 4.660 -0.000 0.000 0.421 108 W C 0.759 177.361 176.519 0.139 0.000 1.000 108 W CA -0.596 56.776 57.345 0.045 0.000 1.610 108 W CB 0.038 29.475 29.460 -0.039 0.000 1.700 108 W HN 0.070 nan 8.180 nan 0.000 0.351 109 V N 3.389 123.449 119.914 0.244 0.000 2.332 109 V HA -0.350 3.770 4.120 0.000 0.000 0.248 109 V C 2.372 178.561 176.094 0.159 0.000 1.055 109 V CA 2.617 65.023 62.300 0.176 0.000 1.038 109 V CB -0.966 30.923 31.823 0.110 0.000 0.651 109 V HN 0.596 nan 8.190 nan 0.000 0.450 110 A N -1.113 121.816 122.820 0.182 0.000 1.972 110 A HA -0.273 4.047 4.320 0.000 0.000 0.219 110 A C 1.925 179.568 177.584 0.098 0.000 1.169 110 A CA 1.784 53.892 52.037 0.119 0.000 0.635 110 A CB -0.869 18.228 19.000 0.162 0.000 0.810 110 A HN 0.766 nan 8.150 nan 0.000 0.446 111 W N 0.831 122.137 121.300 0.009 0.000 2.335 111 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 111 W C 2.337 178.807 176.519 -0.082 0.000 1.213 111 W CA 2.086 59.387 57.345 -0.073 0.000 1.274 111 W CB -0.194 29.192 29.460 -0.124 0.000 1.148 111 W HN 0.187 nan 8.180 nan 0.000 0.498 112 R N -0.030 120.488 120.500 0.030 0.000 2.083 112 R HA -0.188 4.152 4.340 0.000 0.000 0.237 112 R C 1.799 177.933 176.300 -0.277 0.000 1.137 112 R CA 1.803 57.787 56.100 -0.194 0.000 0.951 112 R CB -0.880 29.465 30.300 0.076 0.000 0.851 112 R HN 0.316 nan 8.270 nan 0.000 0.434 113 N N -0.095 118.496 118.700 -0.182 0.000 2.300 113 N HA -0.056 4.684 4.740 0.000 0.000 0.179 113 N C 1.563 176.890 175.510 -0.305 0.000 1.016 113 N CA 0.923 53.855 53.050 -0.197 0.000 0.876 113 N CB 0.097 38.509 38.487 -0.124 0.000 0.979 113 N HN 0.107 nan 8.380 nan 0.000 0.432 114 R N -0.679 119.564 120.500 -0.427 0.000 2.287 114 R HA 0.307 4.647 4.340 0.000 0.000 0.197 114 R C 1.737 177.705 176.300 -0.553 0.000 0.900 114 R CA 0.154 55.864 56.100 -0.649 0.000 1.052 114 R CB -0.606 28.917 30.300 -1.296 0.000 1.117 114 R HN 0.218 nan 8.270 nan 0.000 0.568 115 c N 0.793 119.067 118.600 -0.545 0.000 2.406 115 c HA 0.256 4.826 4.570 0.000 0.000 0.343 115 c C 1.224 174.959 174.090 -0.590 0.000 1.397 115 c CA -0.673 55.375 56.329 -0.468 0.000 2.069 115 c CB 0.100 42.332 42.510 -0.464 0.000 2.374 115 c HN 0.289 nan 8.230 nan 0.000 0.545 116 K N 1.277 121.017 120.400 -1.100 0.000 2.530 116 K HA 0.231 4.551 4.320 0.000 0.000 0.280 116 K C 1.198 177.567 176.600 -0.385 0.000 1.004 116 K CA 1.326 57.061 56.287 -0.921 0.000 1.071 116 K CB -0.162 31.600 32.500 -1.229 0.000 0.876 116 K HN 0.683 nan 8.250 nan 0.000 0.487 117 G N 2.581 111.269 108.800 -0.186 0.000 2.234 117 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 117 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 117 G C 0.505 175.376 174.900 -0.047 0.000 0.987 117 G CA 0.629 45.679 45.100 -0.083 0.000 0.625 117 G HN 0.711 nan 8.290 nan 0.000 0.532 118 T N 0.379 114.898 114.554 -0.057 0.000 2.754 118 T HA 0.418 4.768 4.350 0.000 0.000 0.286 118 T C 0.174 174.911 174.700 0.061 0.000 0.997 118 T CA 0.557 62.654 62.100 -0.004 0.000 0.982 118 T CB 0.904 69.758 68.868 -0.024 0.000 1.027 118 T HN 0.206 nan 8.240 nan 0.000 0.529 119 D N 1.701 122.153 120.400 0.086 0.000 2.551 119 D HA 0.090 4.730 4.640 0.000 0.000 0.223 119 D C 1.512 177.933 176.300 0.203 0.000 1.144 119 D CA -0.383 53.690 54.000 0.122 0.000 1.025 119 D CB -0.413 40.440 40.800 0.088 0.000 1.085 119 D HN 0.298 nan 8.370 nan 0.000 0.506 120 V N 1.218 121.288 119.914 0.260 0.000 2.913 120 V HA -0.150 3.970 4.120 0.000 0.000 0.260 120 V C 2.069 178.395 176.094 0.386 0.000 1.098 120 V CA 1.261 63.793 62.300 0.386 0.000 1.121 120 V CB -0.776 31.235 31.823 0.314 0.000 0.714 120 V HN 0.587 nan 8.190 nan 0.000 0.487 121 H N 1.219 120.409 119.070 0.201 0.000 2.489 121 H HA -0.022 4.534 4.556 0.000 0.000 0.293 121 H C 2.184 177.588 175.328 0.126 0.000 1.066 121 H CA 1.479 57.622 56.048 0.158 0.000 1.305 121 H CB 0.132 29.959 29.762 0.107 0.000 1.386 121 H HN 0.543 nan 8.280 nan 0.000 0.551 122 A N 0.554 123.417 122.820 0.072 0.000 1.978 122 A HA -0.195 4.125 4.320 0.000 0.000 0.220 122 A C 2.028 179.516 177.584 -0.161 0.000 1.170 122 A CA 1.161 53.143 52.037 -0.091 0.000 0.636 122 A CB -1.306 17.602 19.000 -0.154 0.000 0.810 122 A HN 0.579 nan 8.150 nan 0.000 0.448 123 W N 0.131 121.447 121.300 0.026 0.000 2.538 123 W HA -0.011 4.649 4.660 -0.000 0.000 0.254 123 W C 1.653 178.174 176.519 0.004 0.000 1.249 123 W CA 1.114 58.490 57.345 0.052 0.000 1.253 123 W CB -0.194 29.336 29.460 0.117 0.000 1.130 123 W HN 0.560 nan 8.180 nan 0.000 0.618 124 I N -2.943 117.675 120.570 0.080 0.000 4.154 124 I HA 0.337 4.507 4.170 0.000 0.000 0.334 124 I C 0.954 177.007 176.117 -0.107 0.000 1.371 124 I CA -0.526 60.769 61.300 -0.008 0.000 1.110 124 I CB -0.198 37.784 38.000 -0.030 0.000 1.085 124 I HN -0.341 nan 8.210 nan 0.000 0.398 125 R N 1.932 122.344 120.500 -0.146 0.000 2.543 125 R HA 0.398 4.738 4.340 0.000 0.000 0.277 125 R C 1.124 177.392 176.300 -0.054 0.000 1.074 125 R CA 1.150 57.181 56.100 -0.115 0.000 1.076 125 R CB 0.646 30.886 30.300 -0.100 0.000 0.993 125 R HN 0.531 nan 8.270 nan 0.000 0.459 126 G N 2.099 110.881 108.800 -0.029 0.000 2.136 126 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 126 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 126 G C -0.291 174.604 174.900 -0.008 0.000 0.989 126 G CA 0.056 45.148 45.100 -0.015 0.000 0.682 126 G HN 0.621 nan 8.290 nan 0.000 0.522 127 c N -0.428 118.167 118.600 -0.008 0.000 2.411 127 c HA 0.758 5.328 4.570 0.000 0.000 0.330 127 c C 1.655 175.747 174.090 0.003 0.000 1.224 127 c CA -0.421 55.907 56.329 -0.002 0.000 1.770 127 c CB 1.694 44.205 42.510 0.001 0.000 2.297 127 c HN 0.645 nan 8.230 nan 0.000 0.507 128 R N 1.579 122.081 120.500 0.003 0.000 2.107 128 R HA 0.095 4.435 4.340 0.000 0.000 0.223 128 R C 0.457 176.762 176.300 0.009 0.000 1.138 128 R CA 1.431 57.534 56.100 0.006 0.000 0.900 128 R CB -0.958 29.345 30.300 0.004 0.000 0.814 128 R HN 0.674 nan 8.270 nan 0.000 0.437 129 L N 0.000 121.227 121.223 0.007 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502