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 3deu_1_A DATA FIRST_RESID 2 DATA SEQUENCE LESPLGSDLA RLVRIWRALI DHRLKPLELT QTHWVTLHNI HQLPPDQSQI DATA SEQUENCE QLAKAIGIEQ PSLVRTLDQL EDKGLISRQX XXXXXXXKRI KLTEKAEPLI DATA SEQUENCE AEMEEVIHKT RGEILAGISS EEIELLIKLI AKLEHNIMEL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.874 176.870 0.007 0.000 1.165 2 L CA 0.000 54.844 54.840 0.008 0.000 0.813 2 L CB 0.000 42.064 42.059 0.009 0.000 0.961 3 E N -0.601 119.603 120.200 0.007 0.000 2.276 3 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 3 E C -0.017 176.587 176.600 0.008 0.000 0.983 3 E CA 0.125 56.529 56.400 0.007 0.000 0.861 3 E CB 0.548 30.251 29.700 0.006 0.000 0.817 3 E HN 0.414 nan 8.360 nan 0.000 0.485 4 S N 1.576 117.282 115.700 0.009 0.000 2.548 4 S HA 0.137 4.607 4.470 -0.000 0.000 0.277 4 S C -2.254 172.353 174.600 0.011 0.000 1.315 4 S CA -1.177 57.029 58.200 0.010 0.000 1.050 4 S CB 1.019 64.226 63.200 0.011 0.000 0.918 4 S HN 0.102 nan 8.310 nan 0.000 0.497 5 P HA 0.147 nan 4.420 nan 0.000 0.220 5 P C 0.668 177.977 177.300 0.015 0.000 1.806 5 P CA -0.329 62.778 63.100 0.012 0.000 0.976 5 P CB 0.120 31.827 31.700 0.012 0.000 1.952 6 L N 1.952 123.184 121.223 0.015 0.000 2.042 6 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 6 L C 2.251 179.133 176.870 0.020 0.000 1.076 6 L CA 2.492 57.343 54.840 0.019 0.000 0.749 6 L CB -1.330 40.739 42.059 0.018 0.000 0.893 6 L HN 0.244 nan 8.230 nan 0.000 0.432 7 G N -1.693 107.117 108.800 0.016 0.000 2.403 7 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 7 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 7 G C 1.567 176.478 174.900 0.018 0.000 1.154 7 G CA 0.879 45.988 45.100 0.015 0.000 0.784 7 G HN 0.576 nan 8.290 nan 0.000 0.538 8 S N 0.817 116.527 115.700 0.017 0.000 2.436 8 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 8 S C 1.687 176.302 174.600 0.025 0.000 1.014 8 S CA 1.270 59.481 58.200 0.019 0.000 0.950 8 S CB -0.102 63.108 63.200 0.016 0.000 0.784 8 S HN 0.242 nan 8.310 nan 0.000 0.504 9 D N 2.457 122.872 120.400 0.027 0.000 2.092 9 D HA -0.040 4.599 4.640 -0.000 0.000 0.193 9 D C 1.940 178.266 176.300 0.044 0.000 0.994 9 D CA 1.138 55.158 54.000 0.033 0.000 0.828 9 D CB -0.566 40.253 40.800 0.031 0.000 0.963 9 D HN 0.361 nan 8.370 nan 0.000 0.450 10 L N 0.569 121.817 121.223 0.042 0.000 2.083 10 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 10 L C 2.495 179.396 176.870 0.051 0.000 1.083 10 L CA 1.166 56.037 54.840 0.051 0.000 0.752 10 L CB -0.357 41.725 42.059 0.039 0.000 0.899 10 L HN -0.019 nan 8.230 nan 0.000 0.433 11 A N -0.164 122.679 122.820 0.038 0.000 1.873 11 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 11 A C 2.419 180.030 177.584 0.046 0.000 1.186 11 A CA 1.499 53.555 52.037 0.032 0.000 0.616 11 A CB -0.548 18.465 19.000 0.021 0.000 0.823 11 A HN 0.303 nan 8.150 nan 0.000 0.442 12 R N -0.676 119.852 120.500 0.048 0.000 2.112 12 R HA -0.214 4.125 4.340 -0.000 0.000 0.242 12 R C 2.109 178.461 176.300 0.086 0.000 1.137 12 R CA 2.031 58.166 56.100 0.057 0.000 0.944 12 R CB -0.536 29.792 30.300 0.046 0.000 0.857 12 R HN 0.477 nan 8.270 nan 0.000 0.435 13 L N 0.486 121.769 121.223 0.101 0.000 2.012 13 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 13 L C 2.092 179.098 176.870 0.227 0.000 1.073 13 L CA 1.667 56.602 54.840 0.157 0.000 0.748 13 L CB -0.571 41.589 42.059 0.169 0.000 0.891 13 L HN 0.036 nan 8.230 nan 0.000 0.431 14 V N -0.067 119.942 119.914 0.159 0.000 2.427 14 V HA -0.212 3.907 4.120 -0.000 0.000 0.248 14 V C 2.782 178.955 176.094 0.133 0.000 1.051 14 V CA 1.843 64.215 62.300 0.120 0.000 1.048 14 V CB -0.562 31.274 31.823 0.023 0.000 0.666 14 V HN 0.477 nan 8.190 nan 0.000 0.456 15 R N 0.173 120.739 120.500 0.111 0.000 2.066 15 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 15 R C 2.354 178.740 176.300 0.144 0.000 1.131 15 R CA 1.960 58.121 56.100 0.102 0.000 0.955 15 R CB -0.525 29.816 30.300 0.067 0.000 0.851 15 R HN 0.673 nan 8.270 nan 0.000 0.432 16 I N -1.612 119.047 120.570 0.147 0.000 2.614 16 I HA -0.159 4.011 4.170 -0.000 0.000 0.258 16 I C 1.992 178.242 176.117 0.222 0.000 1.189 16 I CA 1.128 62.514 61.300 0.144 0.000 1.462 16 I CB -0.313 37.740 38.000 0.089 0.000 1.092 16 I HN 0.223 nan 8.210 nan 0.000 0.442 17 W N 2.705 124.041 121.300 0.060 0.000 2.481 17 W HA -0.016 4.643 4.660 -0.001 0.000 0.293 17 W C 2.623 179.214 176.519 0.119 0.000 1.201 17 W CA 1.153 58.540 57.345 0.069 0.000 1.328 17 W CB -0.449 29.051 29.460 0.067 0.000 1.112 17 W HN 0.112 nan 8.180 nan 0.000 0.546 18 R N 0.628 121.380 120.500 0.421 0.000 2.096 18 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 18 R C 2.422 178.951 176.300 0.381 0.000 1.127 18 R CA 2.114 58.463 56.100 0.415 0.000 0.968 18 R CB -0.535 29.916 30.300 0.253 0.000 0.861 18 R HN 0.068 nan 8.270 nan 0.000 0.440 19 A N 0.363 123.340 122.820 0.261 0.000 1.897 19 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 19 A C 1.941 179.639 177.584 0.189 0.000 1.181 19 A CA 0.884 53.042 52.037 0.200 0.000 0.620 19 A CB -0.538 18.539 19.000 0.129 0.000 0.821 19 A HN 0.341 nan 8.150 nan 0.000 0.443 20 L N 0.443 121.763 121.223 0.162 0.000 1.990 20 L HA -0.176 4.163 4.340 -0.000 0.000 0.213 20 L C 2.236 179.185 176.870 0.131 0.000 1.072 20 L CA 2.008 56.914 54.840 0.111 0.000 0.755 20 L CB -0.480 41.609 42.059 0.051 0.000 0.889 20 L HN 0.451 nan 8.230 nan 0.000 0.432 21 I N -0.477 120.174 120.570 0.135 0.000 2.335 21 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 21 I C 1.991 178.072 176.117 -0.061 0.000 1.129 21 I CA 1.309 62.574 61.300 -0.058 0.000 1.402 21 I CB -0.637 37.212 38.000 -0.251 0.000 1.069 21 I HN 0.349 nan 8.210 nan 0.000 0.424 22 D N -0.278 120.240 120.400 0.195 0.000 2.117 22 D HA -0.210 4.429 4.640 -0.000 0.000 0.198 22 D C 1.991 178.376 176.300 0.141 0.000 0.982 22 D CA 1.157 55.323 54.000 0.276 0.000 0.828 22 D CB -0.410 40.590 40.800 0.333 0.000 0.967 22 D HN 0.459 nan 8.370 nan 0.000 0.464 23 H N 1.892 120.992 119.070 0.051 0.000 2.267 23 H HA -0.037 4.519 4.556 -0.001 0.000 0.297 23 H C 1.870 177.190 175.328 -0.014 0.000 1.080 23 H CA 1.437 57.498 56.048 0.021 0.000 1.278 23 H CB 0.151 29.924 29.762 0.018 0.000 1.365 23 H HN 0.026 nan 8.280 nan 0.000 0.489 24 R N 0.069 120.549 120.500 -0.033 0.000 2.200 24 R HA -0.065 4.274 4.340 -0.000 0.000 0.234 24 R C 2.094 178.294 176.300 -0.167 0.000 1.127 24 R CA 0.971 56.997 56.100 -0.124 0.000 0.989 24 R CB -0.001 30.269 30.300 -0.049 0.000 0.869 24 R HN 0.367 nan 8.270 nan 0.000 0.459 25 L N -0.001 121.124 121.223 -0.164 0.000 2.667 25 L HA 0.120 4.460 4.340 -0.000 0.000 0.232 25 L C 1.998 178.820 176.870 -0.079 0.000 1.138 25 L CA 0.022 54.767 54.840 -0.157 0.000 0.921 25 L CB 0.111 42.008 42.059 -0.270 0.000 1.180 25 L HN 0.050 nan 8.230 nan 0.000 0.487 26 K N 1.057 121.405 120.400 -0.087 0.000 2.103 26 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 26 K C -0.557 176.015 176.600 -0.047 0.000 1.052 26 K CA 0.839 57.099 56.287 -0.045 0.000 0.945 26 K CB -0.372 32.090 32.500 -0.063 0.000 0.722 26 K HN 0.131 nan 8.250 nan 0.000 0.443 27 P HA -0.173 nan 4.420 nan 0.000 0.216 27 P C 0.745 178.025 177.300 -0.034 0.000 1.150 27 P CA 1.222 64.288 63.100 -0.056 0.000 0.843 27 P CB 0.043 31.700 31.700 -0.072 0.000 0.787 28 L N -0.322 120.881 121.223 -0.032 0.000 2.610 28 L HA -0.021 4.319 4.340 -0.000 0.000 0.232 28 L C 0.755 177.634 176.870 0.015 0.000 1.149 28 L CA 0.160 54.994 54.840 -0.010 0.000 0.872 28 L CB -1.344 40.706 42.059 -0.014 0.000 0.992 28 L HN 0.182 nan 8.230 nan 0.000 0.447 29 E N 0.266 120.473 120.200 0.011 0.000 2.122 29 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 29 E C -0.541 176.090 176.600 0.053 0.000 1.352 29 E CA 0.194 56.608 56.400 0.023 0.000 0.705 29 E CB -2.006 27.701 29.700 0.012 0.000 1.084 29 E HN 0.492 nan 8.360 nan 0.000 0.337 30 L N 1.183 122.460 121.223 0.091 0.000 2.305 30 L HA 0.255 4.594 4.340 -0.000 0.000 0.281 30 L C 1.014 177.994 176.870 0.183 0.000 1.085 30 L CA -0.245 54.697 54.840 0.170 0.000 0.813 30 L CB 1.515 43.726 42.059 0.255 0.000 1.157 30 L HN 0.183 nan 8.230 nan 0.000 0.436 31 T N 0.947 115.540 114.554 0.065 0.000 2.828 31 T HA 0.012 4.361 4.350 -0.000 0.000 0.290 31 T C 0.956 175.689 174.700 0.054 0.000 1.019 31 T CA -0.082 62.027 62.100 0.015 0.000 1.031 31 T CB 1.193 69.937 68.868 -0.207 0.000 1.001 31 T HN 0.735 nan 8.240 nan 0.000 0.531 32 Q N 0.592 120.360 119.800 -0.054 0.000 2.062 32 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 32 Q C 2.139 177.776 176.000 -0.605 0.000 0.996 32 Q CA 2.431 57.987 55.803 -0.411 0.000 0.859 32 Q CB -0.414 28.196 28.738 -0.213 0.000 0.920 32 Q HN 0.796 nan 8.270 nan 0.000 0.415 33 T N -0.504 113.900 114.554 -0.250 0.000 2.777 33 T HA -0.141 4.208 4.350 -0.000 0.000 0.266 33 T C 1.380 176.072 174.700 -0.014 0.000 1.040 33 T CA 1.207 63.225 62.100 -0.135 0.000 1.141 33 T CB -0.294 68.574 68.868 -0.001 0.000 0.868 33 T HN 0.457 nan 8.240 nan 0.000 0.444 34 H N -0.077 118.927 119.070 -0.110 0.000 2.293 34 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 34 H C 2.535 177.902 175.328 0.064 0.000 1.082 34 H CA 1.623 57.666 56.048 -0.008 0.000 1.308 34 H CB -0.184 29.605 29.762 0.044 0.000 1.375 34 H HN 0.623 nan 8.280 nan 0.000 0.495 35 W N 1.106 122.499 121.300 0.156 0.000 2.418 35 W HA -0.052 4.607 4.660 -0.002 0.000 0.292 35 W C 1.480 178.065 176.519 0.111 0.000 1.213 35 W CA 0.520 57.926 57.345 0.101 0.000 1.283 35 W CB -1.017 28.480 29.460 0.061 0.000 1.119 35 W HN -0.109 nan 8.180 nan 0.000 0.542 36 V N 2.429 122.148 119.914 -0.325 0.000 2.332 36 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 36 V C 2.522 178.615 176.094 -0.001 0.000 1.055 36 V CA 2.902 65.013 62.300 -0.315 0.000 1.038 36 V CB -1.269 30.187 31.823 -0.611 0.000 0.651 36 V HN 0.244 nan 8.190 nan 0.000 0.450 37 T N -0.050 114.495 114.554 -0.016 0.000 2.851 37 T HA -0.001 4.348 4.350 -0.000 0.000 0.262 37 T C 1.889 176.626 174.700 0.062 0.000 1.043 37 T CA 1.161 63.263 62.100 0.003 0.000 1.140 37 T CB -0.199 68.647 68.868 -0.036 0.000 0.872 37 T HN 0.266 nan 8.240 nan 0.000 0.446 38 L N 0.307 121.597 121.223 0.112 0.000 2.046 38 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 38 L C 2.618 179.624 176.870 0.225 0.000 1.077 38 L CA 1.554 56.481 54.840 0.144 0.000 0.747 38 L CB -0.597 41.559 42.059 0.161 0.000 0.896 38 L HN 0.322 nan 8.230 nan 0.000 0.432 39 H N 0.543 119.729 119.070 0.194 0.000 2.319 39 H HA -0.193 4.363 4.556 0.000 0.000 0.299 39 H C 2.040 177.476 175.328 0.180 0.000 1.092 39 H CA 2.334 58.513 56.048 0.219 0.000 1.302 39 H CB -0.194 29.753 29.762 0.308 0.000 1.373 39 H HN 0.256 nan 8.280 nan 0.000 0.497 40 N N -0.545 118.172 118.700 0.029 0.000 2.104 40 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 40 N C 1.993 177.477 175.510 -0.043 0.000 1.024 40 N CA 1.685 54.691 53.050 -0.073 0.000 0.853 40 N CB -0.108 38.360 38.487 -0.033 0.000 1.008 40 N HN 0.359 nan 8.380 nan 0.000 0.424 41 I N -0.455 120.125 120.570 0.016 0.000 2.226 41 I HA -0.294 3.875 4.170 -0.000 0.000 0.245 41 I C 2.191 178.324 176.117 0.026 0.000 1.100 41 I CA 1.265 62.575 61.300 0.017 0.000 1.374 41 I CB -0.334 37.687 38.000 0.035 0.000 1.057 41 I HN 0.288 nan 8.210 nan 0.000 0.413 42 H N 1.490 120.552 119.070 -0.013 0.000 2.352 42 H HA -0.227 4.330 4.556 0.001 0.000 0.299 42 H C 2.235 177.538 175.328 -0.042 0.000 1.097 42 H CA 2.044 58.089 56.048 -0.005 0.000 1.311 42 H CB -0.015 29.778 29.762 0.052 0.000 1.377 42 H HN 0.465 nan 8.280 nan 0.000 0.504 43 Q N 0.176 119.873 119.800 -0.171 0.000 2.432 43 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 43 Q C 0.263 176.159 176.000 -0.173 0.000 0.945 43 Q CA 0.129 55.797 55.803 -0.226 0.000 0.924 43 Q CB 0.185 28.809 28.738 -0.188 0.000 1.016 43 Q HN 0.416 nan 8.270 nan 0.000 0.503 44 L N 2.442 123.584 121.223 -0.136 0.000 2.453 44 L HA 0.330 4.669 4.340 -0.000 0.000 0.261 44 L C -1.987 174.822 176.870 -0.101 0.000 1.179 44 L CA -2.200 52.581 54.840 -0.097 0.000 0.813 44 L CB 0.265 42.284 42.059 -0.067 0.000 1.110 44 L HN 0.008 nan 8.230 nan 0.000 0.466 45 P HA 0.131 nan 4.420 nan 0.000 0.271 45 P C -2.474 174.796 177.300 -0.051 0.000 1.233 45 P CA -0.902 62.160 63.100 -0.063 0.000 0.789 45 P CB -0.182 31.491 31.700 -0.045 0.000 0.951 46 P HA -0.066 nan 4.420 nan 0.000 0.269 46 P C -0.631 176.655 177.300 -0.022 0.000 1.211 46 P CA 0.645 63.728 63.100 -0.028 0.000 0.781 46 P CB -0.026 31.661 31.700 -0.022 0.000 0.877 47 D N 0.136 120.527 120.400 -0.016 0.000 3.142 47 D HA -0.161 4.479 4.640 -0.000 0.000 0.221 47 D C -0.376 175.915 176.300 -0.016 0.000 1.193 47 D CA 0.910 54.902 54.000 -0.014 0.000 0.900 47 D CB -0.428 40.365 40.800 -0.011 0.000 0.886 47 D HN 0.314 nan 8.370 nan 0.000 0.399 48 Q N 0.616 120.405 119.800 -0.018 0.000 2.243 48 Q HA 0.315 4.655 4.340 -0.000 0.000 0.252 48 Q C 0.598 176.589 176.000 -0.016 0.000 0.909 48 Q CA -0.424 55.368 55.803 -0.019 0.000 0.922 48 Q CB 1.424 30.149 28.738 -0.022 0.000 1.215 48 Q HN 0.445 nan 8.270 nan 0.000 0.427 49 S N 1.201 116.892 115.700 -0.015 0.000 2.558 49 S HA -0.109 4.361 4.470 -0.000 0.000 0.287 49 S C 1.195 175.785 174.600 -0.016 0.000 1.321 49 S CA -0.206 57.986 58.200 -0.014 0.000 1.048 49 S CB 0.664 63.856 63.200 -0.013 0.000 0.844 49 S HN 0.663 nan 8.310 nan 0.000 0.512 50 Q N 0.997 120.787 119.800 -0.016 0.000 2.182 50 Q HA -0.227 4.113 4.340 -0.000 0.000 0.213 50 Q C 1.738 177.727 176.000 -0.018 0.000 1.000 50 Q CA 2.483 58.275 55.803 -0.017 0.000 0.889 50 Q CB -0.394 28.335 28.738 -0.016 0.000 0.932 50 Q HN 0.887 nan 8.270 nan 0.000 0.415 51 I N -0.534 120.026 120.570 -0.016 0.000 2.406 51 I HA -0.244 3.925 4.170 -0.000 0.000 0.249 51 I C 2.243 178.349 176.117 -0.017 0.000 1.122 51 I CA 0.914 62.205 61.300 -0.016 0.000 1.431 51 I CB -0.183 37.809 38.000 -0.014 0.000 1.087 51 I HN 0.278 nan 8.210 nan 0.000 0.424 52 Q N 0.287 120.076 119.800 -0.018 0.000 2.079 52 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 52 Q C 2.239 178.225 176.000 -0.023 0.000 0.974 52 Q CA 1.324 57.115 55.803 -0.020 0.000 0.840 52 Q CB -0.185 28.542 28.738 -0.020 0.000 0.898 52 Q HN 0.342 nan 8.270 nan 0.000 0.430 53 L N 0.799 122.007 121.223 -0.024 0.000 1.994 53 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 53 L C 2.203 179.056 176.870 -0.028 0.000 1.071 53 L CA 2.167 56.992 54.840 -0.026 0.000 0.745 53 L CB -0.913 41.130 42.059 -0.025 0.000 0.892 53 L HN 0.151 nan 8.230 nan 0.000 0.431 54 A N -0.863 121.942 122.820 -0.025 0.000 1.940 54 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 54 A C 2.339 179.907 177.584 -0.026 0.000 1.176 54 A CA 1.949 53.970 52.037 -0.026 0.000 0.631 54 A CB -0.530 18.456 19.000 -0.023 0.000 0.814 54 A HN 0.508 nan 8.150 nan 0.000 0.446 55 K N -0.626 119.760 120.400 -0.024 0.000 2.062 55 K HA -0.005 4.314 4.320 -0.000 0.000 0.205 55 K C 2.305 178.890 176.600 -0.024 0.000 1.051 55 K CA 1.033 57.307 56.287 -0.022 0.000 0.941 55 K CB -0.295 32.194 32.500 -0.019 0.000 0.719 55 K HN 0.442 nan 8.250 nan 0.000 0.440 56 A N 1.274 124.077 122.820 -0.027 0.000 1.969 56 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 56 A C 2.032 179.595 177.584 -0.035 0.000 1.169 56 A CA 1.123 53.142 52.037 -0.031 0.000 0.635 56 A CB -0.444 18.534 19.000 -0.037 0.000 0.810 56 A HN 0.168 nan 8.150 nan 0.000 0.445 57 I N -1.114 119.435 120.570 -0.036 0.000 2.500 57 I HA 0.043 4.213 4.170 -0.000 0.000 0.252 57 I C 1.643 177.737 176.117 -0.039 0.000 1.142 57 I CA 0.976 62.252 61.300 -0.040 0.000 1.451 57 I CB -0.185 37.788 38.000 -0.045 0.000 1.093 57 I HN 0.466 nan 8.210 nan 0.000 0.430 58 G N 2.413 111.193 108.800 -0.033 0.000 2.204 58 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 58 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 58 G C 0.067 174.949 174.900 -0.030 0.000 1.062 58 G CA 0.423 45.505 45.100 -0.030 0.000 0.798 58 G HN 0.512 nan 8.290 nan 0.000 0.496 59 I N -4.893 115.659 120.570 -0.030 0.000 3.239 59 I HA 0.929 5.099 4.170 -0.000 0.000 0.314 59 I C -0.517 175.585 176.117 -0.024 0.000 1.126 59 I CA -1.666 59.617 61.300 -0.029 0.000 0.973 59 I CB 1.709 39.689 38.000 -0.033 0.000 1.252 59 I HN -0.142 nan 8.210 nan 0.000 0.463 60 E N 1.568 121.754 120.200 -0.022 0.000 2.231 60 E HA 0.253 4.602 4.350 -0.000 0.000 0.277 60 E C 0.172 176.761 176.600 -0.018 0.000 0.999 60 E CA -0.508 55.881 56.400 -0.019 0.000 0.827 60 E CB 1.754 31.444 29.700 -0.017 0.000 1.101 60 E HN 0.638 nan 8.360 nan 0.000 0.393 61 Q N 1.388 121.178 119.800 -0.017 0.000 2.112 61 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 61 Q C -0.821 175.170 176.000 -0.015 0.000 0.987 61 Q CA 1.779 57.572 55.803 -0.017 0.000 0.858 61 Q CB -0.863 27.866 28.738 -0.015 0.000 0.905 61 Q HN 0.361 nan 8.270 nan 0.000 0.420 62 P HA -0.115 nan 4.420 nan 0.000 0.220 62 P C 1.214 178.507 177.300 -0.011 0.000 1.148 62 P CA 1.601 64.694 63.100 -0.011 0.000 0.803 62 P CB -0.008 31.686 31.700 -0.010 0.000 0.782 63 S N -0.484 115.207 115.700 -0.014 0.000 2.387 63 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 63 S C 1.834 176.425 174.600 -0.016 0.000 1.026 63 S CA 0.714 58.906 58.200 -0.014 0.000 0.972 63 S CB -1.536 61.653 63.200 -0.018 0.000 0.814 63 S HN 0.018 nan 8.310 nan 0.000 0.477 64 L N 2.161 123.372 121.223 -0.020 0.000 2.079 64 L HA -0.008 4.331 4.340 -0.000 0.000 0.210 64 L C 2.358 179.215 176.870 -0.021 0.000 1.081 64 L CA 1.351 56.177 54.840 -0.024 0.000 0.752 64 L CB -0.792 41.252 42.059 -0.026 0.000 0.896 64 L HN 0.211 nan 8.230 nan 0.000 0.433 65 V N 0.532 120.437 119.914 -0.016 0.000 2.358 65 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 65 V C 2.690 178.778 176.094 -0.011 0.000 1.047 65 V CA 1.961 64.252 62.300 -0.015 0.000 1.035 65 V CB -0.669 31.148 31.823 -0.011 0.000 0.658 65 V HN 0.570 nan 8.190 nan 0.000 0.452 66 R N -0.149 120.349 120.500 -0.003 0.000 2.096 66 R HA -0.150 4.189 4.340 -0.000 0.000 0.235 66 R C 2.168 178.476 176.300 0.013 0.000 1.127 66 R CA 1.920 58.026 56.100 0.009 0.000 0.968 66 R CB -1.275 29.035 30.300 0.017 0.000 0.861 66 R HN 0.403 nan 8.270 nan 0.000 0.440 67 T N 2.043 116.599 114.554 0.004 0.000 2.737 67 T HA 0.028 4.377 4.350 -0.000 0.000 0.265 67 T C 1.963 176.603 174.700 -0.100 0.000 1.038 67 T CA 1.022 63.117 62.100 -0.009 0.000 1.144 67 T CB -0.142 68.723 68.868 -0.004 0.000 0.866 67 T HN 0.112 nan 8.240 nan 0.000 0.434 68 L N 0.884 122.064 121.223 -0.072 0.000 2.083 68 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 68 L C 2.460 179.294 176.870 -0.061 0.000 1.083 68 L CA 1.167 55.962 54.840 -0.075 0.000 0.752 68 L CB -0.598 41.434 42.059 -0.046 0.000 0.899 68 L HN 0.174 nan 8.230 nan 0.000 0.433 69 D N -0.277 120.101 120.400 -0.035 0.000 2.097 69 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 69 D C 2.336 178.627 176.300 -0.016 0.000 0.989 69 D CA 1.147 55.136 54.000 -0.018 0.000 0.827 69 D CB -0.143 40.655 40.800 -0.004 0.000 0.966 69 D HN 0.417 nan 8.370 nan 0.000 0.456 70 Q N 0.253 120.046 119.800 -0.012 0.000 1.967 70 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 70 Q C 2.607 178.586 176.000 -0.035 0.000 0.985 70 Q CA 0.793 56.606 55.803 0.016 0.000 0.839 70 Q CB -0.422 28.391 28.738 0.125 0.000 0.906 70 Q HN 0.287 nan 8.270 nan 0.000 0.423 71 L N 0.767 121.890 121.223 -0.167 0.000 2.103 71 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 71 L C 2.537 179.372 176.870 -0.059 0.000 1.080 71 L CA 1.648 56.397 54.840 -0.153 0.000 0.764 71 L CB -0.493 41.441 42.059 -0.208 0.000 0.890 71 L HN 0.395 nan 8.230 nan 0.000 0.435 72 E N -0.142 120.031 120.200 -0.045 0.000 2.112 72 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 72 E C 1.665 178.261 176.600 -0.007 0.000 0.979 72 E CA 0.947 57.334 56.400 -0.022 0.000 0.814 72 E CB 0.180 29.869 29.700 -0.018 0.000 0.762 72 E HN 0.431 nan 8.360 nan 0.000 0.460 73 D N 0.832 121.231 120.400 -0.002 0.000 2.123 73 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 73 D C 1.659 177.968 176.300 0.015 0.000 0.992 73 D CA 1.150 55.156 54.000 0.010 0.000 0.833 73 D CB -0.214 40.598 40.800 0.019 0.000 0.954 73 D HN 0.210 nan 8.370 nan 0.000 0.455 74 K N 0.081 120.492 120.400 0.020 0.000 2.487 74 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 74 K C 0.908 177.518 176.600 0.018 0.000 1.027 74 K CA 0.746 57.049 56.287 0.027 0.000 1.054 74 K CB 0.156 32.685 32.500 0.049 0.000 0.824 74 K HN 0.148 nan 8.250 nan 0.000 0.510 75 G N 1.441 110.246 108.800 0.008 0.000 2.148 75 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 75 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 75 G C 0.572 175.476 174.900 0.006 0.000 0.981 75 G CA 0.404 45.508 45.100 0.007 0.000 0.670 75 G HN 0.322 nan 8.290 nan 0.000 0.528 76 L N -1.003 120.222 121.223 0.003 0.000 2.291 76 L HA 0.272 4.612 4.340 -0.000 0.000 0.214 76 L C 1.031 177.901 176.870 0.002 0.000 1.120 76 L CA 0.709 55.552 54.840 0.005 0.000 0.799 76 L CB -0.120 41.940 42.059 0.002 0.000 0.925 76 L HN 0.257 nan 8.230 nan 0.000 0.446 77 I N -0.787 119.779 120.570 -0.007 0.000 2.752 77 I HA 0.180 4.349 4.170 -0.000 0.000 0.295 77 I C -0.475 175.637 176.117 -0.008 0.000 1.219 77 I CA -0.167 61.128 61.300 -0.009 0.000 1.030 77 I CB 2.323 40.307 38.000 -0.027 0.000 1.259 77 I HN -0.104 nan 8.210 nan 0.000 0.423 78 S N 6.895 122.592 115.700 -0.005 0.000 2.513 78 S HA 0.803 5.273 4.470 -0.000 0.000 0.299 78 S C -0.700 173.897 174.600 -0.007 0.000 1.087 78 S CA -0.838 57.359 58.200 -0.005 0.000 1.012 78 S CB 2.573 65.772 63.200 -0.001 0.000 1.044 78 S HN 0.607 nan 8.310 nan 0.000 0.485 79 R N 1.205 121.701 120.500 -0.007 0.000 2.599 79 R HA 0.653 4.993 4.340 -0.000 0.000 0.295 79 R C -0.846 175.450 176.300 -0.006 0.000 0.963 79 R CA -0.606 55.489 56.100 -0.008 0.000 0.883 79 R CB 1.990 32.284 30.300 -0.010 0.000 1.171 79 R HN 0.758 nan 8.270 nan 0.000 0.450 90 R N 1.697 122.191 120.500 -0.010 0.000 2.720 90 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 90 R C -0.171 176.123 176.300 -0.010 0.000 0.991 90 R CA -0.971 55.123 56.100 -0.010 0.000 1.010 90 R CB 1.238 31.532 30.300 -0.009 0.000 1.141 90 R HN 0.367 nan 8.270 nan 0.000 0.494 91 I N 0.995 121.558 120.570 -0.011 0.000 2.466 91 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 91 I C -0.412 175.702 176.117 -0.006 0.000 1.026 91 I CA -0.296 60.998 61.300 -0.010 0.000 1.078 91 I CB 2.013 40.005 38.000 -0.013 0.000 1.249 91 I HN 0.251 nan 8.210 nan 0.000 0.429 92 K N 6.206 126.604 120.400 -0.002 0.000 2.541 92 K HA 0.567 4.886 4.320 -0.000 0.000 0.250 92 K C -1.155 175.450 176.600 0.009 0.000 0.950 92 K CA -0.653 55.635 56.287 0.003 0.000 0.805 92 K CB 1.715 34.216 32.500 0.002 0.000 1.166 92 K HN 0.480 nan 8.250 nan 0.000 0.430 93 L N 3.145 124.380 121.223 0.020 0.000 2.490 93 L HA 0.067 4.407 4.340 -0.000 0.000 0.274 93 L C 0.961 177.845 176.870 0.023 0.000 1.201 93 L CA 0.234 55.092 54.840 0.029 0.000 0.869 93 L CB 0.418 42.510 42.059 0.055 0.000 1.123 93 L HN 0.746 nan 8.230 nan 0.000 0.484 94 T N -1.609 112.957 114.554 0.019 0.000 2.847 94 T HA 0.146 4.495 4.350 -0.000 0.000 0.279 94 T C 0.958 175.669 174.700 0.019 0.000 0.984 94 T CA -0.834 61.276 62.100 0.016 0.000 0.988 94 T CB 1.244 70.119 68.868 0.012 0.000 1.040 94 T HN 0.614 nan 8.240 nan 0.000 0.528 95 E N 0.236 120.445 120.200 0.015 0.000 2.097 95 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 95 E C 2.011 178.619 176.600 0.014 0.000 1.000 95 E CA 1.451 57.859 56.400 0.014 0.000 0.804 95 E CB -0.109 29.598 29.700 0.011 0.000 0.740 95 E HN 0.741 nan 8.360 nan 0.000 0.454 96 K N 0.366 120.773 120.400 0.013 0.000 2.283 96 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 96 K C 1.769 178.378 176.600 0.015 0.000 1.048 96 K CA 1.028 57.323 56.287 0.013 0.000 0.948 96 K CB 0.037 32.544 32.500 0.012 0.000 0.742 96 K HN 0.046 nan 8.250 nan 0.000 0.458 97 A N 0.710 123.541 122.820 0.018 0.000 2.178 97 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 97 A C 1.497 179.092 177.584 0.019 0.000 1.157 97 A CA 0.371 52.421 52.037 0.022 0.000 0.780 97 A CB -0.111 18.905 19.000 0.028 0.000 0.828 97 A HN 0.405 nan 8.150 nan 0.000 0.476 98 E N 0.417 120.628 120.200 0.017 0.000 2.049 98 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 98 E C -0.656 175.944 176.600 -0.000 0.000 1.007 98 E CA 1.740 58.147 56.400 0.013 0.000 0.809 98 E CB -0.941 28.768 29.700 0.016 0.000 0.749 98 E HN 0.465 nan 8.360 nan 0.000 0.450 99 P HA -0.152 nan 4.420 nan 0.000 0.218 99 P C 1.512 178.805 177.300 -0.012 0.000 1.149 99 P CA 0.845 63.941 63.100 -0.007 0.000 0.817 99 P CB 0.017 31.715 31.700 -0.004 0.000 0.785 100 L N -0.957 120.264 121.223 -0.003 0.000 2.027 100 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 100 L C 2.123 178.985 176.870 -0.012 0.000 1.074 100 L CA 1.783 56.623 54.840 0.000 0.000 0.745 100 L CB -1.183 40.888 42.059 0.020 0.000 0.898 100 L HN -0.205 nan 8.230 nan 0.000 0.433 101 I N 0.510 121.071 120.570 -0.015 0.000 2.127 101 I HA -0.295 3.874 4.170 -0.000 0.000 0.241 101 I C 2.724 178.777 176.117 -0.107 0.000 1.075 101 I CA 1.639 62.907 61.300 -0.053 0.000 1.334 101 I CB -1.948 36.021 38.000 -0.050 0.000 1.040 101 I HN 0.394 nan 8.210 nan 0.000 0.405 102 A N 0.199 122.968 122.820 -0.085 0.000 1.902 102 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 102 A C 2.302 179.840 177.584 -0.077 0.000 1.181 102 A CA 2.010 53.993 52.037 -0.090 0.000 0.623 102 A CB -0.639 18.330 19.000 -0.052 0.000 0.818 102 A HN 0.433 nan 8.150 nan 0.000 0.443 103 E N -0.291 119.874 120.200 -0.058 0.000 2.110 103 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 103 E C 1.947 178.501 176.600 -0.076 0.000 0.988 103 E CA 1.562 57.927 56.400 -0.057 0.000 0.804 103 E CB -0.379 29.294 29.700 -0.044 0.000 0.745 103 E HN 0.602 nan 8.360 nan 0.000 0.458 104 M N 0.125 119.676 119.600 -0.082 0.000 2.065 104 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 104 M C 1.668 177.888 176.300 -0.133 0.000 1.069 104 M CA 1.869 57.102 55.300 -0.113 0.000 1.110 104 M CB -0.109 32.453 32.600 -0.063 0.000 1.328 104 M HN 0.008 nan 8.290 nan 0.000 0.405 105 E N 0.317 120.450 120.200 -0.111 0.000 2.160 105 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 105 E C 1.780 178.362 176.600 -0.030 0.000 0.991 105 E CA 1.566 57.919 56.400 -0.079 0.000 0.810 105 E CB -0.431 29.180 29.700 -0.149 0.000 0.742 105 E HN 0.600 nan 8.360 nan 0.000 0.466 106 E N 0.596 120.766 120.200 -0.051 0.000 2.072 106 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 106 E C 2.062 178.663 176.600 0.003 0.000 0.985 106 E CA 0.852 57.241 56.400 -0.018 0.000 0.801 106 E CB -0.127 29.551 29.700 -0.037 0.000 0.750 106 E HN 0.021 nan 8.360 nan 0.000 0.452 107 V N 0.775 120.656 119.914 -0.055 0.000 2.358 107 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 107 V C 2.400 178.447 176.094 -0.078 0.000 1.047 107 V CA 1.708 63.963 62.300 -0.075 0.000 1.035 107 V CB -0.445 31.298 31.823 -0.134 0.000 0.658 107 V HN 0.302 nan 8.190 nan 0.000 0.452 108 I N -0.586 119.911 120.570 -0.121 0.000 2.113 108 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 108 I C 2.605 178.742 176.117 0.033 0.000 1.070 108 I CA 2.064 63.293 61.300 -0.119 0.000 1.332 108 I CB -0.727 37.100 38.000 -0.287 0.000 1.044 108 I HN 0.420 nan 8.210 nan 0.000 0.402 109 H N 1.522 120.585 119.070 -0.011 0.000 2.321 109 H HA -0.273 4.282 4.556 -0.001 0.000 0.295 109 H C 2.196 177.539 175.328 0.024 0.000 1.102 109 H CA 2.419 58.488 56.048 0.035 0.000 1.266 109 H CB 0.113 29.895 29.762 0.032 0.000 1.363 109 H HN 0.080 nan 8.280 nan 0.000 0.492 110 K N 0.156 120.613 120.400 0.096 0.000 2.057 110 K HA -0.059 4.260 4.320 -0.000 0.000 0.206 110 K C 2.285 178.864 176.600 -0.036 0.000 1.050 110 K CA 1.844 58.148 56.287 0.028 0.000 0.935 110 K CB -0.506 32.020 32.500 0.043 0.000 0.715 110 K HN 0.216 nan 8.250 nan 0.000 0.439 111 T N 0.557 115.093 114.554 -0.030 0.000 2.788 111 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 111 T C 1.788 176.438 174.700 -0.084 0.000 1.044 111 T CA 1.449 63.515 62.100 -0.056 0.000 1.139 111 T CB -0.222 68.631 68.868 -0.025 0.000 0.867 111 T HN 0.318 nan 8.240 nan 0.000 0.454 112 R N 0.815 121.310 120.500 -0.008 0.000 2.073 112 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 112 R C 2.702 178.943 176.300 -0.098 0.000 1.134 112 R CA 1.708 57.818 56.100 0.018 0.000 0.952 112 R CB -0.856 29.512 30.300 0.115 0.000 0.850 112 R HN 0.437 nan 8.270 nan 0.000 0.433 113 G N 0.827 109.541 108.800 -0.143 0.000 2.476 113 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 113 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 113 G C 1.122 175.957 174.900 -0.108 0.000 1.164 113 G CA 1.116 46.139 45.100 -0.128 0.000 0.768 113 G HN 0.493 nan 8.290 nan 0.000 0.560 114 E N 0.006 120.138 120.200 -0.113 0.000 2.150 114 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 114 E C 2.431 178.928 176.600 -0.172 0.000 0.985 114 E CA 0.444 56.772 56.400 -0.120 0.000 0.814 114 E CB -0.123 29.512 29.700 -0.108 0.000 0.752 114 E HN 0.510 nan 8.360 nan 0.000 0.466 115 I N 0.724 121.140 120.570 -0.256 0.000 2.394 115 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 115 I C 1.927 177.892 176.117 -0.253 0.000 1.136 115 I CA 0.926 62.000 61.300 -0.376 0.000 1.425 115 I CB 0.034 37.556 38.000 -0.797 0.000 1.079 115 I HN 0.119 nan 8.210 nan 0.000 0.425 116 L N 0.736 121.858 121.223 -0.168 0.000 2.592 116 L HA 0.224 4.564 4.340 -0.000 0.000 0.227 116 L C 1.223 178.052 176.870 -0.068 0.000 1.127 116 L CA -0.475 54.309 54.840 -0.092 0.000 0.884 116 L CB -0.273 41.759 42.059 -0.045 0.000 1.065 116 L HN 0.112 nan 8.230 nan 0.000 0.457 117 A N 0.560 123.332 122.820 -0.080 0.000 2.540 117 A HA 0.317 4.636 4.320 -0.000 0.000 0.264 117 A C 1.407 178.963 177.584 -0.047 0.000 1.080 117 A CA 0.901 52.903 52.037 -0.060 0.000 0.776 117 A CB -0.598 18.362 19.000 -0.066 0.000 1.011 117 A HN 0.623 nan 8.150 nan 0.000 0.514 118 G N 1.764 110.544 108.800 -0.032 0.000 2.132 118 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.234 118 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.234 118 G C -0.070 174.818 174.900 -0.019 0.000 0.989 118 G CA 0.234 45.319 45.100 -0.024 0.000 0.676 118 G HN 0.871 nan 8.290 nan 0.000 0.522 119 I N 1.692 122.251 120.570 -0.018 0.000 2.474 119 I HA 0.496 4.665 4.170 -0.000 0.000 0.294 119 I C 0.841 176.956 176.117 -0.003 0.000 1.005 119 I CA -0.663 60.631 61.300 -0.009 0.000 1.113 119 I CB 2.043 40.038 38.000 -0.008 0.000 1.289 119 I HN 0.283 nan 8.210 nan 0.000 0.436 120 S N 2.655 118.357 115.700 0.002 0.000 2.610 120 S HA 0.160 4.629 4.470 -0.000 0.000 0.273 120 S C 1.195 175.801 174.600 0.010 0.000 1.274 120 S CA -0.199 58.004 58.200 0.005 0.000 1.023 120 S CB 1.587 64.790 63.200 0.005 0.000 0.962 120 S HN 0.774 nan 8.310 nan 0.000 0.523 121 S N 1.042 116.749 115.700 0.011 0.000 2.387 121 S HA -0.225 4.245 4.470 -0.000 0.000 0.230 121 S C 1.688 176.298 174.600 0.017 0.000 1.035 121 S CA 1.226 59.435 58.200 0.016 0.000 1.014 121 S CB -0.792 62.417 63.200 0.015 0.000 0.836 121 S HN 0.916 nan 8.310 nan 0.000 0.466 122 E N 1.720 121.929 120.200 0.014 0.000 2.158 122 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 122 E C 1.839 178.448 176.600 0.016 0.000 0.982 122 E CA 1.042 57.450 56.400 0.014 0.000 0.823 122 E CB -0.606 29.100 29.700 0.011 0.000 0.766 122 E HN 0.723 nan 8.360 nan 0.000 0.468 123 E N 0.349 120.558 120.200 0.015 0.000 2.110 123 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 123 E C 2.061 178.676 176.600 0.026 0.000 0.988 123 E CA 0.976 57.387 56.400 0.018 0.000 0.804 123 E CB 0.076 29.785 29.700 0.016 0.000 0.745 123 E HN 0.242 nan 8.360 nan 0.000 0.458 124 I N 0.790 121.377 120.570 0.029 0.000 2.406 124 I HA -0.175 3.995 4.170 -0.000 0.000 0.249 124 I C 2.384 178.524 176.117 0.038 0.000 1.122 124 I CA 1.072 62.396 61.300 0.040 0.000 1.431 124 I CB -0.848 37.178 38.000 0.043 0.000 1.087 124 I HN 0.241 nan 8.210 nan 0.000 0.424 125 E N 1.420 121.637 120.200 0.030 0.000 2.077 125 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 125 E C 2.427 179.041 176.600 0.023 0.000 0.989 125 E CA 1.028 57.443 56.400 0.026 0.000 0.800 125 E CB 0.007 29.719 29.700 0.020 0.000 0.746 125 E HN 0.413 nan 8.360 nan 0.000 0.452 126 L N 0.627 121.863 121.223 0.022 0.000 2.046 126 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 126 L C 2.481 179.366 176.870 0.025 0.000 1.077 126 L CA 0.780 55.632 54.840 0.020 0.000 0.747 126 L CB -0.262 41.808 42.059 0.018 0.000 0.896 126 L HN 0.249 nan 8.230 nan 0.000 0.432 127 L N 0.391 121.633 121.223 0.033 0.000 1.990 127 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 127 L C 2.316 179.208 176.870 0.038 0.000 1.072 127 L CA 2.084 56.948 54.840 0.041 0.000 0.755 127 L CB -0.631 41.462 42.059 0.056 0.000 0.889 127 L HN 0.270 nan 8.230 nan 0.000 0.432 128 I N -0.691 119.902 120.570 0.037 0.000 2.208 128 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 128 I C 2.359 178.490 176.117 0.023 0.000 1.097 128 I CA 1.219 62.538 61.300 0.032 0.000 1.363 128 I CB -0.498 37.522 38.000 0.032 0.000 1.051 128 I HN 0.280 nan 8.210 nan 0.000 0.413 129 K N 0.155 120.566 120.400 0.019 0.000 2.103 129 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 129 K C 2.093 178.701 176.600 0.014 0.000 1.052 129 K CA 0.928 57.222 56.287 0.012 0.000 0.945 129 K CB -0.410 32.094 32.500 0.007 0.000 0.722 129 K HN 0.183 nan 8.250 nan 0.000 0.443 130 L N 2.008 123.242 121.223 0.019 0.000 2.046 130 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 130 L C 2.133 179.019 176.870 0.026 0.000 1.077 130 L CA 1.314 56.167 54.840 0.022 0.000 0.747 130 L CB -0.687 41.386 42.059 0.024 0.000 0.896 130 L HN 0.081 nan 8.230 nan 0.000 0.432 131 I N -0.615 119.971 120.570 0.027 0.000 2.151 131 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 131 I C 2.587 178.721 176.117 0.028 0.000 1.080 131 I CA 1.401 62.716 61.300 0.025 0.000 1.339 131 I CB -0.655 37.359 38.000 0.022 0.000 1.039 131 I HN 0.318 nan 8.210 nan 0.000 0.409 132 A N 0.623 123.458 122.820 0.026 0.000 1.892 132 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 132 A C 2.341 179.957 177.584 0.053 0.000 1.188 132 A CA 2.091 54.147 52.037 0.032 0.000 0.631 132 A CB -0.560 18.450 19.000 0.017 0.000 0.822 132 A HN 0.347 nan 8.150 nan 0.000 0.447 133 K N -0.753 119.672 120.400 0.041 0.000 2.057 133 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 133 K C 1.923 178.575 176.600 0.087 0.000 1.050 133 K CA 1.209 57.532 56.287 0.059 0.000 0.935 133 K CB -0.335 32.182 32.500 0.029 0.000 0.715 133 K HN 0.466 nan 8.250 nan 0.000 0.439 134 L N 1.089 122.346 121.223 0.056 0.000 2.012 134 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 134 L C 2.217 179.114 176.870 0.045 0.000 1.073 134 L CA 1.560 56.427 54.840 0.045 0.000 0.748 134 L CB -0.372 41.706 42.059 0.031 0.000 0.891 134 L HN 0.242 nan 8.230 nan 0.000 0.431 135 E N -1.247 118.981 120.200 0.047 0.000 2.077 135 E HA -0.275 4.074 4.350 -0.000 0.000 0.193 135 E C 2.121 178.748 176.600 0.045 0.000 0.989 135 E CA 1.165 57.586 56.400 0.035 0.000 0.800 135 E CB -0.299 29.421 29.700 0.033 0.000 0.746 135 E HN 0.516 nan 8.360 nan 0.000 0.452 136 H N 1.337 120.406 119.070 -0.003 0.000 2.319 136 H HA -0.108 4.448 4.556 0.000 0.000 0.299 136 H C 1.669 176.995 175.328 -0.002 0.000 1.092 136 H CA 1.604 57.650 56.048 -0.003 0.000 1.302 136 H CB 0.196 29.957 29.762 -0.002 0.000 1.373 136 H HN 0.076 nan 8.280 nan 0.000 0.497 137 N N 0.885 119.613 118.700 0.047 0.000 2.069 137 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 137 N C 2.362 177.823 175.510 -0.082 0.000 1.031 137 N CA 1.314 54.350 53.050 -0.023 0.000 0.852 137 N CB -0.531 37.978 38.487 0.038 0.000 1.018 137 N HN 0.425 nan 8.380 nan 0.000 0.423 138 I N 0.512 121.053 120.570 -0.048 0.000 2.163 138 I HA -0.263 3.906 4.170 -0.000 0.000 0.243 138 I C 2.095 178.166 176.117 -0.076 0.000 1.085 138 I CA 0.983 62.255 61.300 -0.046 0.000 1.347 138 I CB -0.114 37.871 38.000 -0.025 0.000 1.044 138 I HN 0.071 nan 8.210 nan 0.000 0.408 139 M N -0.121 119.416 119.600 -0.105 0.000 2.099 139 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 139 M C 2.292 178.508 176.300 -0.139 0.000 1.067 139 M CA 1.598 56.834 55.300 -0.108 0.000 1.124 139 M CB -1.347 31.190 32.600 -0.105 0.000 1.353 139 M HN 0.195 nan 8.290 nan 0.000 0.410 140 E N 0.382 120.439 120.200 -0.238 0.000 2.233 140 E HA -0.114 4.235 4.350 -0.000 0.000 0.199 140 E C 0.082 176.617 176.600 -0.109 0.000 1.004 140 E CA 0.702 56.981 56.400 -0.202 0.000 0.819 140 E CB 0.125 29.640 29.700 -0.308 0.000 0.738 140 E HN 0.410 nan 8.360 nan 0.000 0.478 141 L N 0.000 121.168 121.223 -0.091 0.000 2.949 141 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 141 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 141 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502