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 3i22_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 0.000 176.372 176.300 0.121 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 I N 2.336 122.995 120.570 0.147 0.000 2.803 2 I HA 0.225 4.395 4.170 0.000 0.000 0.227 2 I C 1.070 177.268 176.117 0.135 0.000 1.053 2 I CA 2.191 63.559 61.300 0.114 0.000 1.413 2 I CB -0.396 37.649 38.000 0.074 0.000 1.247 2 I HN 1.014 nan 8.210 nan 0.000 0.423 3 Q N 0.584 120.443 119.800 0.098 0.000 0.798 3 Q HA -0.196 4.144 4.340 0.000 0.000 0.128 3 Q C -0.591 175.419 176.000 0.016 0.000 1.137 3 Q CA 0.060 55.883 55.803 0.032 0.000 0.195 3 Q CB -1.312 27.445 28.738 0.031 0.000 5.513 3 Q HN 0.422 nan 8.270 nan 0.000 0.290 4 E N 2.116 122.308 120.200 -0.015 0.000 2.481 4 E HA -0.106 4.244 4.350 0.000 0.000 0.263 4 E C 0.228 176.828 176.600 0.001 0.000 0.992 4 E CA 1.004 57.397 56.400 -0.012 0.000 0.938 4 E CB 0.301 29.982 29.700 -0.030 0.000 0.933 4 E HN 0.498 nan 8.360 nan 0.000 0.453 5 Q N -0.137 119.664 119.800 0.003 0.000 1.254 5 Q HA -0.220 4.120 4.340 0.000 0.000 0.302 5 Q C -0.396 175.614 176.000 0.016 0.000 0.983 5 Q CA 1.302 57.110 55.803 0.008 0.000 0.783 5 Q CB -1.920 26.823 28.738 0.008 0.000 3.906 5 Q HN 0.859 nan 8.270 nan 0.000 0.494 6 T N 0.057 114.624 114.554 0.020 0.000 0.709 6 T HA -0.124 4.226 4.350 0.000 0.000 0.756 6 T C -0.206 174.506 174.700 0.020 0.000 0.989 6 T CA 0.776 62.892 62.100 0.026 0.000 3.990 6 T CB -0.528 68.362 68.868 0.036 0.000 2.255 6 T HN 0.457 nan 8.240 nan 0.000 0.391 7 M N 4.101 123.711 119.600 0.017 0.000 2.143 7 M HA 0.533 5.013 4.480 0.000 0.000 0.348 7 M C -0.672 175.636 176.300 0.014 0.000 1.375 7 M CA -0.298 55.010 55.300 0.013 0.000 1.124 7 M CB 0.099 32.705 32.600 0.010 0.000 1.669 7 M HN 0.530 nan 8.290 nan 0.000 0.469 8 L N 4.607 125.837 121.223 0.012 0.000 2.331 8 L HA 0.536 4.876 4.340 0.000 0.000 0.275 8 L C -0.041 176.832 176.870 0.006 0.000 1.022 8 L CA -0.279 54.568 54.840 0.012 0.000 0.812 8 L CB 1.730 43.797 42.059 0.014 0.000 1.257 8 L HN 0.653 nan 8.230 nan 0.000 0.435 9 N N -0.042 118.659 118.700 0.003 0.000 2.495 9 N HA 0.499 5.239 4.740 0.000 0.000 0.280 9 N C -1.150 174.361 175.510 0.002 0.000 1.168 9 N CA -0.837 52.211 53.050 -0.003 0.000 0.978 9 N CB 1.789 40.272 38.487 -0.007 0.000 1.191 9 N HN 0.206 nan 8.380 nan 0.000 0.497 10 V N 1.450 121.364 119.914 0.001 0.000 2.383 10 V HA 0.293 4.413 4.120 0.000 0.000 0.275 10 V C 0.554 176.681 176.094 0.055 0.000 1.036 10 V CA -0.083 62.231 62.300 0.023 0.000 0.889 10 V CB 0.924 32.761 31.823 0.023 0.000 0.985 10 V HN 0.921 nan 8.190 nan 0.000 0.459 11 A N 4.225 127.088 122.820 0.072 0.000 2.307 11 A HA 0.225 4.545 4.320 0.000 0.000 0.218 11 A C 0.587 178.296 177.584 0.208 0.000 1.228 11 A CA 0.115 52.222 52.037 0.117 0.000 0.857 11 A CB -0.387 18.631 19.000 0.030 0.000 0.897 11 A HN 0.859 nan 8.150 nan 0.000 0.495 12 D N -0.755 119.773 120.400 0.212 0.000 2.553 12 D HA 0.211 4.851 4.640 0.000 0.000 0.249 12 D C -0.508 176.029 176.300 0.395 0.000 1.062 12 D CA -0.846 53.298 54.000 0.240 0.000 1.085 12 D CB -0.092 40.770 40.800 0.103 0.000 1.350 12 D HN 0.379 nan 8.370 nan 0.000 0.575 13 N N -1.226 117.700 118.700 0.376 0.000 2.515 13 N HA 0.320 5.060 4.740 0.000 0.000 0.279 13 N C -0.549 175.046 175.510 0.142 0.000 1.164 13 N CA -0.680 52.575 53.050 0.340 0.000 0.982 13 N CB 1.088 39.782 38.487 0.345 0.000 1.170 13 N HN 0.502 nan 8.380 nan 0.000 0.474 14 S N 0.201 115.953 115.700 0.087 0.000 3.232 14 S HA -0.040 4.430 4.470 0.000 0.000 0.706 14 S C 0.666 175.287 174.600 0.034 0.000 0.765 14 S CA 0.707 58.934 58.200 0.044 0.000 1.402 14 S CB -1.420 61.805 63.200 0.042 0.000 1.062 14 S HN 1.517 nan 8.310 nan 0.000 0.744 15 G N 2.233 111.042 108.800 0.015 0.000 2.870 15 G HA2 0.474 4.434 3.960 0.000 0.000 0.216 15 G HA3 0.474 4.434 3.960 0.000 0.000 0.216 15 G C 0.499 175.397 174.900 -0.003 0.000 0.973 15 G CA 1.123 46.229 45.100 0.011 0.000 0.807 15 G HN 2.435 nan 8.290 nan 0.000 0.573 16 A N -0.233 122.577 122.820 -0.017 0.000 6.319 16 A HA -0.091 4.229 4.320 0.000 0.000 0.281 16 A C 1.072 178.638 177.584 -0.030 0.000 2.002 16 A CA 1.952 53.968 52.037 -0.035 0.000 0.752 16 A CB -1.021 17.962 19.000 -0.028 0.000 1.139 16 A HN 1.256 nan 8.150 nan 0.000 0.391 17 R N 0.423 120.903 120.500 -0.034 0.000 2.847 17 R HA 0.244 4.584 4.340 0.000 0.000 0.157 17 R C 0.271 176.563 176.300 -0.013 0.000 0.803 17 R CA 0.285 56.370 56.100 -0.026 0.000 1.442 17 R CB -0.129 30.155 30.300 -0.028 0.000 0.748 17 R HN 0.831 nan 8.270 nan 0.000 0.554 18 R N -0.288 120.207 120.500 -0.009 0.000 3.036 18 R HA -0.183 4.157 4.340 0.000 0.000 0.186 18 R C -1.226 175.074 176.300 -0.000 0.000 0.923 18 R CA 0.326 56.424 56.100 -0.004 0.000 0.922 18 R CB -0.854 29.443 30.300 -0.004 0.000 2.283 18 R HN 0.192 nan 8.270 nan 0.000 0.400 19 V N 5.374 125.290 119.914 0.003 0.000 2.567 19 V HA 0.261 4.381 4.120 0.000 0.000 0.298 19 V C -0.062 176.038 176.094 0.009 0.000 1.047 19 V CA -0.607 61.697 62.300 0.007 0.000 0.880 19 V CB 1.833 33.662 31.823 0.010 0.000 1.009 19 V HN 0.620 nan 8.190 nan 0.000 0.429 20 M N 5.419 125.024 119.600 0.008 0.000 2.238 20 M HA 0.545 5.025 4.480 0.000 0.000 0.350 20 M C 0.062 176.368 176.300 0.009 0.000 1.138 20 M CA -0.219 55.086 55.300 0.009 0.000 1.040 20 M CB 1.114 33.718 32.600 0.006 0.000 1.639 20 M HN 0.855 nan 8.290 nan 0.000 0.451 21 C N 6.394 125.701 119.300 0.012 0.000 2.662 21 C HA 0.325 4.785 4.460 0.000 0.000 0.420 21 C C 1.258 176.250 174.990 0.003 0.000 1.314 21 C CA -0.156 58.868 59.018 0.011 0.000 1.963 21 C CB -0.899 26.850 27.740 0.015 0.000 2.686 21 C HN 1.033 nan 8.230 nan 0.000 0.609 22 I N 0.100 120.670 120.570 0.000 0.000 4.655 22 I HA 0.544 4.714 4.170 0.000 0.000 0.333 22 I C -0.263 175.846 176.117 -0.014 0.000 1.312 22 I CA -0.078 61.218 61.300 -0.007 0.000 1.270 22 I CB -0.158 37.839 38.000 -0.005 0.000 1.318 22 I HN 0.472 nan 8.210 nan 0.000 0.456 23 K N 1.315 121.709 120.400 -0.010 0.000 2.582 23 K HA 0.410 4.730 4.320 0.000 0.000 0.259 23 K C -1.241 175.355 176.600 -0.008 0.000 0.973 23 K CA -0.303 55.974 56.287 -0.016 0.000 0.880 23 K CB 2.141 34.633 32.500 -0.014 0.000 1.310 23 K HN -0.046 nan 8.250 nan 0.000 0.443 24 V N 6.170 126.074 119.914 -0.016 0.000 2.153 24 V HA 0.219 4.339 4.120 0.000 0.000 0.250 24 V C 0.585 176.680 176.094 0.001 0.000 1.334 24 V CA -0.740 61.558 62.300 -0.004 0.000 1.249 24 V CB -1.477 30.337 31.823 -0.015 0.000 1.371 24 V HN 0.582 nan 8.190 nan 0.000 0.498 25 L N 1.173 122.402 121.223 0.010 0.000 2.476 25 L HA 0.849 5.189 4.340 0.000 0.000 0.264 25 L C 1.206 178.091 176.870 0.024 0.000 1.224 25 L CA 0.553 55.402 54.840 0.015 0.000 0.821 25 L CB -0.145 41.925 42.059 0.019 0.000 1.101 25 L HN 0.576 nan 8.230 nan 0.000 0.488 26 G N -0.229 108.586 108.800 0.024 0.000 2.253 26 G HA2 0.030 3.990 3.960 0.000 0.000 0.209 26 G HA3 0.030 3.990 3.960 0.000 0.000 0.209 26 G C 0.187 175.103 174.900 0.027 0.000 0.997 26 G CA -0.345 44.772 45.100 0.029 0.000 0.640 26 G HN 1.363 nan 8.290 nan 0.000 0.496 27 G N -0.449 108.366 108.800 0.024 0.000 2.733 27 G HA2 0.587 4.547 3.960 0.000 0.000 0.297 27 G HA3 0.587 4.547 3.960 0.000 0.000 0.297 27 G C -0.499 174.420 174.900 0.032 0.000 1.422 27 G CA 0.480 45.597 45.100 0.028 0.000 0.942 27 G HN 0.876 nan 8.290 nan 0.000 0.510 28 S N 1.945 117.671 115.700 0.043 0.000 2.494 28 S HA 0.316 4.786 4.470 0.000 0.000 0.312 28 S C 0.447 175.129 174.600 0.135 0.000 1.121 28 S CA -0.131 58.106 58.200 0.063 0.000 1.068 28 S CB -0.184 63.046 63.200 0.051 0.000 1.141 28 S HN 0.928 nan 8.310 nan 0.000 0.527 29 H N 1.100 120.157 119.070 -0.022 0.000 2.984 29 H HA -0.124 4.432 4.556 0.000 0.000 0.297 29 H C 0.335 175.634 175.328 -0.048 0.000 1.295 29 H CA 0.498 56.527 56.048 -0.033 0.000 1.158 29 H CB -1.102 28.644 29.762 -0.026 0.000 1.361 29 H HN 0.623 nan 8.280 nan 0.000 0.416 30 R N -0.518 120.016 120.500 0.058 0.000 3.038 30 R HA 0.286 4.626 4.340 0.000 0.000 0.263 30 R C 1.634 177.891 176.300 -0.072 0.000 1.208 30 R CA 0.338 56.446 56.100 0.014 0.000 1.116 30 R CB 0.534 30.831 30.300 -0.004 0.000 1.045 30 R HN 0.269 nan 8.270 nan 0.000 0.549 31 R N -1.324 119.072 120.500 -0.174 0.000 4.480 31 R HA 0.171 4.511 4.340 0.000 0.000 0.131 31 R C -0.203 175.793 176.300 -0.506 0.000 1.015 31 R CA 0.475 56.276 56.100 -0.497 0.000 0.941 31 R CB -0.083 29.696 30.300 -0.867 0.000 1.426 31 R HN 0.384 nan 8.270 nan 0.000 0.435 32 Y N 0.276 120.589 120.300 0.022 0.000 2.528 32 Y HA 0.758 5.308 4.550 0.000 0.000 0.335 32 Y C 0.239 176.148 175.900 0.015 0.000 1.093 32 Y CA -1.220 56.890 58.100 0.017 0.000 1.134 32 Y CB 1.314 39.783 38.460 0.016 0.000 1.253 32 Y HN 0.196 nan 8.280 nan 0.000 0.478 33 A N 0.356 123.283 122.820 0.179 0.000 2.322 33 A HA 0.946 5.266 4.320 0.000 0.000 0.327 33 A C -0.266 177.370 177.584 0.087 0.000 1.134 33 A CA -0.371 51.727 52.037 0.101 0.000 0.831 33 A CB 1.080 20.121 19.000 0.068 0.000 1.288 33 A HN 1.118 nan 8.150 nan 0.000 0.472 34 G N -0.728 108.103 108.800 0.051 0.000 2.635 34 G HA2 0.612 4.572 3.960 0.000 0.000 0.295 34 G HA3 0.612 4.572 3.960 0.000 0.000 0.295 34 G C 0.147 175.052 174.900 0.009 0.000 1.359 34 G CA 0.702 45.823 45.100 0.036 0.000 1.232 34 G HN 2.221 nan 8.290 nan 0.000 0.597 35 V N 0.907 120.827 119.914 0.011 0.000 0.680 35 V HA -0.397 3.723 4.120 0.000 0.000 0.092 35 V C 2.546 178.581 176.094 -0.099 0.000 0.956 35 V CA 2.712 64.997 62.300 -0.025 0.000 3.134 35 V CB -1.466 30.360 31.823 0.004 0.000 0.291 35 V HN 2.230 nan 8.190 nan 0.000 0.251 36 G N 1.851 110.568 108.800 -0.139 0.000 2.535 36 G HA2 -0.021 3.939 3.960 0.000 0.000 0.218 36 G HA3 -0.021 3.939 3.960 0.000 0.000 0.218 36 G C 0.326 175.116 174.900 -0.182 0.000 1.122 36 G CA 0.844 45.786 45.100 -0.263 0.000 0.769 36 G HN 0.909 nan 8.290 nan 0.000 0.549 37 D N -0.028 120.330 120.400 -0.069 0.000 2.372 37 D HA 0.266 4.906 4.640 0.000 0.000 0.243 37 D C 0.474 176.788 176.300 0.023 0.000 1.121 37 D CA 0.072 54.068 54.000 -0.007 0.000 0.898 37 D CB 1.611 42.422 40.800 0.018 0.000 1.202 37 D HN 0.019 nan 8.370 nan 0.000 0.428 38 I N 2.139 122.745 120.570 0.060 0.000 2.498 38 I HA 0.297 4.467 4.170 0.000 0.000 0.301 38 I C -0.068 176.081 176.117 0.053 0.000 0.984 38 I CA -0.721 60.627 61.300 0.081 0.000 1.204 38 I CB 1.306 39.373 38.000 0.112 0.000 1.362 38 I HN 0.054 nan 8.210 nan 0.000 0.471 39 I N 3.886 124.485 120.570 0.048 0.000 2.499 39 I HA 0.353 4.523 4.170 0.000 0.000 0.288 39 I C -0.384 175.750 176.117 0.028 0.000 1.048 39 I CA -1.123 60.197 61.300 0.033 0.000 1.062 39 I CB 1.369 39.387 38.000 0.031 0.000 1.238 39 I HN 0.441 nan 8.210 nan 0.000 0.426 40 K N 4.255 124.666 120.400 0.019 0.000 2.368 40 K HA 0.568 4.888 4.320 0.000 0.000 0.282 40 K C -1.125 175.482 176.600 0.012 0.000 1.035 40 K CA 0.157 56.452 56.287 0.014 0.000 0.973 40 K CB 0.614 33.118 32.500 0.008 0.000 0.957 40 K HN 0.581 nan 8.250 nan 0.000 0.474 41 I N 1.815 122.392 120.570 0.012 0.000 2.934 41 I HA 0.365 4.535 4.170 0.000 0.000 0.306 41 I C -0.923 175.198 176.117 0.008 0.000 1.110 41 I CA -0.187 61.119 61.300 0.011 0.000 1.019 41 I CB 2.763 40.773 38.000 0.016 0.000 1.227 41 I HN 0.593 nan 8.210 nan 0.000 0.434 42 T N 5.868 120.425 114.554 0.007 0.000 2.892 42 T HA 0.487 4.837 4.350 0.000 0.000 0.311 42 T C -0.283 174.420 174.700 0.005 0.000 1.033 42 T CA -0.332 61.771 62.100 0.004 0.000 0.991 42 T CB 0.425 69.295 68.868 0.002 0.000 0.981 42 T HN 0.168 nan 8.240 nan 0.000 0.457 43 I N 3.979 124.551 120.570 0.005 0.000 2.664 43 I HA 0.087 4.257 4.170 0.000 0.000 0.284 43 I C 1.135 177.253 176.117 0.001 0.000 1.154 43 I CA 0.665 61.967 61.300 0.004 0.000 1.402 43 I CB 0.129 38.131 38.000 0.004 0.000 1.395 43 I HN 0.663 nan 8.210 nan 0.000 0.545 44 K N 4.124 124.524 120.400 0.000 0.000 2.447 44 K HA 0.088 4.408 4.320 0.000 0.000 0.205 44 K C 0.750 177.348 176.600 -0.003 0.000 1.059 44 K CA -0.030 56.257 56.287 -0.001 0.000 1.065 44 K CB 1.116 33.615 32.500 -0.000 0.000 0.885 44 K HN 0.476 nan 8.250 nan 0.000 0.545 45 E N 0.732 120.930 120.200 -0.004 0.000 2.949 45 E HA 0.350 4.700 4.350 0.000 0.000 0.182 45 E C -0.989 175.606 176.600 -0.008 0.000 1.154 45 E CA 0.859 57.254 56.400 -0.008 0.000 1.205 45 E CB 0.563 30.256 29.700 -0.012 0.000 1.865 45 E HN 0.108 nan 8.360 nan 0.000 0.516 46 A N 0.279 123.094 122.820 -0.008 0.000 2.433 46 A HA -0.188 4.132 4.320 0.000 0.000 0.685 46 A C -0.283 177.294 177.584 -0.010 0.000 0.139 46 A CA 0.733 52.766 52.037 -0.007 0.000 0.035 46 A CB -1.647 17.351 19.000 -0.003 0.000 3.969 46 A HN 0.356 nan 8.150 nan 0.000 0.547 47 I N 5.353 125.917 120.570 -0.011 0.000 2.353 47 I HA 0.269 4.439 4.170 0.000 0.000 0.293 47 I C -0.412 175.700 176.117 -0.008 0.000 0.992 47 I CA -2.033 59.259 61.300 -0.014 0.000 1.268 47 I CB 1.581 39.569 38.000 -0.020 0.000 1.387 47 I HN 0.703 nan 8.210 nan 0.000 0.478 48 P HA -0.295 nan 4.420 nan 0.000 0.224 48 P C 0.840 178.138 177.300 -0.002 0.000 1.153 48 P CA 1.911 65.008 63.100 -0.005 0.000 0.947 48 P CB -0.102 31.594 31.700 -0.006 0.000 0.790 49 R N -0.319 120.180 120.500 -0.002 0.000 1.167 49 R HA 0.313 4.653 4.340 0.000 0.000 0.087 49 R C 1.540 177.842 176.300 0.003 0.000 0.646 49 R CA 0.407 56.508 56.100 0.001 0.000 1.985 49 R CB -1.706 28.595 30.300 0.003 0.000 0.553 49 R HN 0.249 nan 8.270 nan 0.000 0.746 50 G N 0.144 108.948 108.800 0.007 0.000 2.749 50 G HA2 -0.349 3.611 3.960 0.000 0.000 0.242 50 G HA3 -0.349 3.611 3.960 0.000 0.000 0.242 50 G C 0.032 174.938 174.900 0.010 0.000 1.364 50 G CA 0.604 45.711 45.100 0.010 0.000 0.888 50 G HN 0.614 nan 8.290 nan 0.000 0.566 51 K N -1.395 119.012 120.400 0.012 0.000 2.286 51 K HA 0.434 4.754 4.320 0.000 0.000 0.203 51 K C 1.347 177.952 176.600 0.008 0.000 1.078 51 K CA 0.896 57.189 56.287 0.010 0.000 0.957 51 K CB 0.277 32.785 32.500 0.013 0.000 1.018 51 K HN 1.102 nan 8.250 nan 0.000 0.484 52 V N 1.120 121.039 119.914 0.009 0.000 2.612 52 V HA 0.471 4.591 4.120 0.000 0.000 0.301 52 V C -0.984 175.113 176.094 0.005 0.000 1.046 52 V CA -0.956 61.348 62.300 0.007 0.000 0.946 52 V CB 1.425 33.253 31.823 0.008 0.000 1.003 52 V HN 0.201 nan 8.190 nan 0.000 0.459 53 K N 2.491 122.892 120.400 0.003 0.000 2.281 53 K HA 0.554 4.874 4.320 0.000 0.000 0.242 53 K C -0.695 175.906 176.600 0.001 0.000 0.971 53 K CA -1.028 55.260 56.287 0.001 0.000 0.834 53 K CB 1.779 34.279 32.500 0.001 0.000 1.181 53 K HN 0.745 nan 8.250 nan 0.000 0.435 54 K N 0.805 121.205 120.400 -0.000 0.000 2.453 54 K HA 0.073 4.393 4.320 0.000 0.000 0.280 54 K C 0.503 177.103 176.600 -0.000 0.000 1.045 54 K CA 0.932 57.218 56.287 -0.001 0.000 1.059 54 K CB 0.046 32.545 32.500 -0.002 0.000 0.901 54 K HN 1.030 nan 8.250 nan 0.000 0.475 55 G N 2.475 111.276 108.800 0.000 0.000 2.545 55 G HA2 -0.185 3.775 3.960 0.000 0.000 0.195 55 G HA3 -0.185 3.775 3.960 0.000 0.000 0.195 55 G C -0.581 174.319 174.900 0.001 0.000 1.009 55 G CA -0.280 44.820 45.100 0.000 0.000 0.703 55 G HN 0.639 nan 8.290 nan 0.000 0.479 56 D N 0.298 120.699 120.400 0.002 0.000 2.423 56 D HA 0.350 4.990 4.640 0.000 0.000 0.238 56 D C 0.259 176.561 176.300 0.003 0.000 1.142 56 D CA 0.478 54.480 54.000 0.002 0.000 0.884 56 D CB 2.238 43.040 40.800 0.003 0.000 1.199 56 D HN 0.426 nan 8.370 nan 0.000 0.438 57 V N 4.422 124.338 119.914 0.003 0.000 2.320 57 V HA 0.265 4.385 4.120 0.000 0.000 0.257 57 V C -0.808 175.289 176.094 0.005 0.000 0.996 57 V CA -0.372 61.931 62.300 0.004 0.000 0.928 57 V CB -0.410 31.414 31.823 0.002 0.000 1.169 57 V HN 0.331 nan 8.190 nan 0.000 0.475 58 L N 4.765 125.992 121.223 0.007 0.000 2.334 58 L HA 0.622 4.962 4.340 0.000 0.000 0.272 58 L C 0.365 177.243 176.870 0.013 0.000 1.020 58 L CA -0.931 53.914 54.840 0.008 0.000 0.812 58 L CB 2.072 44.135 42.059 0.007 0.000 1.264 58 L HN 0.474 nan 8.230 nan 0.000 0.439 59 K N 1.406 121.815 120.400 0.015 0.000 2.149 59 K HA 0.775 5.095 4.320 0.000 0.000 0.245 59 K C -0.665 175.954 176.600 0.032 0.000 1.024 59 K CA -0.559 55.742 56.287 0.024 0.000 0.899 59 K CB 1.157 33.673 32.500 0.027 0.000 1.038 59 K HN 0.613 nan 8.250 nan 0.000 0.496 60 A N 0.325 123.172 122.820 0.044 0.000 2.609 60 A HA 0.494 4.814 4.320 0.000 0.000 0.291 60 A C -1.146 176.487 177.584 0.081 0.000 1.096 60 A CA -0.643 51.429 52.037 0.058 0.000 0.684 60 A CB 1.570 20.597 19.000 0.044 0.000 1.282 60 A HN 0.796 nan 8.150 nan 0.000 0.412 61 V N -0.269 119.709 119.914 0.107 0.000 2.459 61 V HA 0.758 4.878 4.120 0.000 0.000 0.295 61 V C 0.115 176.237 176.094 0.047 0.000 1.029 61 V CA -0.771 61.596 62.300 0.113 0.000 0.874 61 V CB 0.872 32.844 31.823 0.249 0.000 0.985 61 V HN 0.896 nan 8.190 nan 0.000 0.438 62 V N 4.468 124.390 119.914 0.013 0.000 2.999 62 V HA 0.141 4.261 4.120 0.000 0.000 0.307 62 V C 1.133 177.202 176.094 -0.042 0.000 1.084 62 V CA 0.648 62.943 62.300 -0.008 0.000 1.155 62 V CB 1.132 32.953 31.823 -0.003 0.000 0.975 62 V HN 0.876 nan 8.190 nan 0.000 0.490 63 V N 2.747 122.622 119.914 -0.064 0.000 3.159 63 V HA 0.278 4.398 4.120 0.000 0.000 0.234 63 V C 0.468 176.433 176.094 -0.214 0.000 1.313 63 V CA 0.342 62.570 62.300 -0.119 0.000 1.271 63 V CB 0.572 32.327 31.823 -0.114 0.000 1.053 63 V HN 0.833 nan 8.190 nan 0.000 0.476 64 R N 0.549 120.911 120.500 -0.229 0.000 2.574 64 R HA 0.635 4.975 4.340 0.000 0.000 0.288 64 R C -0.843 175.466 176.300 0.016 0.000 1.004 64 R CA -0.035 55.843 56.100 -0.369 0.000 0.895 64 R CB 2.142 32.030 30.300 -0.687 0.000 1.191 64 R HN 0.403 nan 8.270 nan 0.000 0.444 65 T N -1.616 113.103 114.554 0.275 0.000 2.916 65 T HA 0.327 4.677 4.350 0.000 0.000 0.292 65 T C 0.471 175.297 174.700 0.209 0.000 1.055 65 T CA -1.117 61.096 62.100 0.188 0.000 1.009 65 T CB 2.221 71.164 68.868 0.124 0.000 1.118 65 T HN 0.503 nan 8.240 nan 0.000 0.497 66 K N -0.016 120.450 120.400 0.109 0.000 2.487 66 K HA 0.128 4.448 4.320 0.000 0.000 0.192 66 K C 1.589 178.204 176.600 0.025 0.000 1.027 66 K CA 0.424 56.754 56.287 0.072 0.000 1.054 66 K CB 0.054 32.582 32.500 0.047 0.000 0.824 66 K HN 0.651 nan 8.250 nan 0.000 0.510 67 K N -0.691 119.722 120.400 0.021 0.000 2.391 67 K HA 0.078 4.398 4.320 0.000 0.000 0.197 67 K C 0.661 177.241 176.600 -0.033 0.000 1.087 67 K CA 0.665 56.940 56.287 -0.020 0.000 1.012 67 K CB 0.533 33.011 32.500 -0.036 0.000 0.925 67 K HN 0.193 nan 8.250 nan 0.000 0.547 68 G N 0.655 109.460 108.800 0.009 0.000 2.575 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 68 G C -0.554 174.336 174.900 -0.017 0.000 1.264 68 G CA -0.080 45.004 45.100 -0.025 0.000 0.935 68 G HN 0.203 nan 8.290 nan 0.000 0.568 69 V N 0.596 120.476 119.914 -0.057 0.000 3.074 69 V HA 0.952 5.072 4.120 0.000 0.000 0.314 69 V C 0.081 176.143 176.094 -0.054 0.000 1.117 69 V CA -0.212 62.070 62.300 -0.030 0.000 1.014 69 V CB 2.033 33.858 31.823 0.004 0.000 1.057 69 V HN 1.389 nan 8.190 nan 0.000 0.438 70 R N 1.187 121.665 120.500 -0.036 0.000 2.508 70 R HA 0.728 5.068 4.340 0.000 0.000 0.283 70 R C -0.599 175.686 176.300 -0.024 0.000 1.120 70 R CA -0.853 55.224 56.100 -0.037 0.000 0.958 70 R CB 2.084 32.360 30.300 -0.040 0.000 1.215 70 R HN 0.542 nan 8.270 nan 0.000 0.427 71 R N 2.190 122.677 120.500 -0.021 0.000 1.835 71 R HA 0.435 4.775 4.340 0.000 0.000 0.162 71 R C -0.988 175.304 176.300 -0.012 0.000 1.911 71 R CA 0.307 56.398 56.100 -0.014 0.000 1.491 71 R CB -1.115 29.179 30.300 -0.010 0.000 1.166 71 R HN 0.529 nan 8.270 nan 0.000 0.478 72 P HA 0.073 nan 4.420 nan 0.000 0.207 72 P C 0.175 177.468 177.300 -0.011 0.000 1.208 72 P CA 0.938 64.033 63.100 -0.009 0.000 0.908 72 P CB -0.184 31.511 31.700 -0.008 0.000 0.744 73 D N -1.061 119.331 120.400 -0.012 0.000 2.310 73 D HA -0.004 4.636 4.640 0.000 0.000 0.212 73 D C 1.402 177.692 176.300 -0.016 0.000 0.965 73 D CA 1.360 55.352 54.000 -0.013 0.000 0.879 73 D CB -0.850 39.942 40.800 -0.013 0.000 0.921 73 D HN 0.457 nan 8.370 nan 0.000 0.510 74 G N 0.335 109.124 108.800 -0.019 0.000 2.179 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 74 G C 0.280 175.162 174.900 -0.030 0.000 0.990 74 G CA 0.262 45.348 45.100 -0.024 0.000 0.646 74 G HN 0.774 nan 8.290 nan 0.000 0.517 75 S N -0.216 115.466 115.700 -0.030 0.000 2.537 75 S HA 0.551 5.021 4.470 0.000 0.000 0.286 75 S C 0.341 174.912 174.600 -0.049 0.000 1.299 75 S CA 0.050 58.228 58.200 -0.037 0.000 1.067 75 S CB 2.114 65.295 63.200 -0.032 0.000 0.864 75 S HN 1.086 nan 8.310 nan 0.000 0.494 76 V N 4.450 124.326 119.914 -0.063 0.000 2.547 76 V HA 0.488 4.608 4.120 0.000 0.000 0.299 76 V C 0.067 176.085 176.094 -0.128 0.000 1.040 76 V CA -0.887 61.360 62.300 -0.088 0.000 0.913 76 V CB 1.373 33.144 31.823 -0.086 0.000 0.992 76 V HN 0.906 nan 8.190 nan 0.000 0.449 77 I N 5.268 125.728 120.570 -0.183 0.000 2.420 77 I HA 0.568 4.738 4.170 0.000 0.000 0.282 77 I C -0.044 175.752 176.117 -0.536 0.000 1.019 77 I CA -0.546 60.568 61.300 -0.309 0.000 1.130 77 I CB 1.112 38.947 38.000 -0.276 0.000 1.262 77 I HN 0.695 nan 8.210 nan 0.000 0.454 78 R N 5.653 125.847 120.500 -0.509 0.000 2.534 78 R HA 0.702 5.042 4.340 0.000 0.000 0.301 78 R C -1.684 174.300 176.300 -0.526 0.000 0.961 78 R CA -0.524 55.269 56.100 -0.513 0.000 0.871 78 R CB 1.463 31.634 30.300 -0.214 0.000 1.170 78 R HN 0.251 nan 8.270 nan 0.000 0.446 79 F N 1.069 121.016 119.950 -0.005 0.000 2.403 79 F HA 0.307 4.834 4.527 0.000 0.000 0.326 79 F C 0.812 176.611 175.800 -0.001 0.000 1.081 79 F CA -0.905 57.094 58.000 -0.001 0.000 1.041 79 F CB 0.981 39.982 39.000 0.003 0.000 1.234 79 F HN 0.523 nan 8.300 nan 0.000 0.503 80 D N 0.137 120.646 120.400 0.181 0.000 2.348 80 D HA 0.157 4.797 4.640 0.000 0.000 0.211 80 D C 0.798 177.152 176.300 0.090 0.000 0.998 80 D CA 0.434 54.493 54.000 0.097 0.000 0.873 80 D CB 0.093 40.931 40.800 0.065 0.000 0.925 80 D HN 0.594 nan 8.370 nan 0.000 0.524 81 G N -0.305 108.562 108.800 0.112 0.000 2.473 81 G HA2 0.373 4.333 3.960 0.000 0.000 0.321 81 G HA3 0.373 4.333 3.960 0.000 0.000 0.321 81 G C -0.496 174.444 174.900 0.067 0.000 1.200 81 G CA -0.623 44.517 45.100 0.068 0.000 0.963 81 G HN -0.172 nan 8.290 nan 0.000 0.483 82 N N 0.477 119.201 118.700 0.041 0.000 2.485 82 N HA 0.569 5.309 4.740 0.000 0.000 0.243 82 N C -0.122 175.392 175.510 0.007 0.000 0.987 82 N CA -0.079 52.990 53.050 0.032 0.000 0.940 82 N CB 1.649 40.157 38.487 0.034 0.000 1.122 82 N HN 0.710 nan 8.380 nan 0.000 0.509 83 A N 1.060 123.868 122.820 -0.019 0.000 2.346 83 A HA 0.829 5.149 4.320 0.000 0.000 0.313 83 A C -0.622 176.947 177.584 -0.024 0.000 1.140 83 A CA -0.574 51.445 52.037 -0.029 0.000 0.826 83 A CB 1.458 20.421 19.000 -0.061 0.000 1.332 83 A HN 0.637 nan 8.150 nan 0.000 0.457 84 C N -0.881 118.414 119.300 -0.008 0.000 3.321 84 C HA 0.710 5.170 4.460 0.000 0.000 0.329 84 C C -1.645 173.359 174.990 0.023 0.000 1.394 84 C CA -0.204 58.818 59.018 0.007 0.000 1.291 84 C CB 1.337 29.087 27.740 0.017 0.000 1.606 84 C HN 0.861 nan 8.230 nan 0.000 0.463 85 V N 4.047 123.984 119.914 0.039 0.000 2.443 85 V HA 0.408 4.528 4.120 0.000 0.000 0.293 85 V C -0.293 175.835 176.094 0.056 0.000 1.021 85 V CA -0.299 62.032 62.300 0.052 0.000 0.848 85 V CB 1.549 33.410 31.823 0.062 0.000 0.998 85 V HN 0.733 nan 8.190 nan 0.000 0.424 86 L N 6.559 127.809 121.223 0.046 0.000 2.410 86 L HA 0.501 4.841 4.340 0.000 0.000 0.273 86 L C 0.045 176.934 176.870 0.032 0.000 1.152 86 L CA 0.156 55.019 54.840 0.037 0.000 0.855 86 L CB 0.174 42.251 42.059 0.030 0.000 1.129 86 L HN 0.562 nan 8.230 nan 0.000 0.463 87 L N -0.002 121.236 121.223 0.026 0.000 2.230 87 L HA 0.635 4.975 4.340 0.000 0.000 0.255 87 L C 0.392 177.259 176.870 -0.005 0.000 1.039 87 L CA -1.090 53.753 54.840 0.005 0.000 0.846 87 L CB 1.093 43.147 42.059 -0.008 0.000 1.419 87 L HN 0.235 nan 8.230 nan 0.000 0.435 88 N N 1.449 120.136 118.700 -0.020 0.000 2.627 88 N HA -0.094 4.646 4.740 0.000 0.000 0.196 88 N C 0.726 176.226 175.510 -0.017 0.000 1.268 88 N CA 0.591 53.629 53.050 -0.019 0.000 0.904 88 N CB -0.847 37.623 38.487 -0.027 0.000 1.016 88 N HN 0.785 nan 8.380 nan 0.000 0.448 89 N N 1.438 120.130 118.700 -0.012 0.000 3.084 89 N HA -0.323 4.417 4.740 0.000 0.000 0.197 89 N C 0.718 176.219 175.510 -0.014 0.000 0.452 89 N CA 2.142 55.188 53.050 -0.007 0.000 1.891 89 N CB -1.578 36.908 38.487 -0.003 0.000 1.456 89 N HN 0.414 nan 8.380 nan 0.000 0.380 90 N N 0.664 119.356 118.700 -0.013 0.000 2.364 90 N HA -0.024 4.716 4.740 0.000 0.000 0.183 90 N C 0.966 176.460 175.510 -0.027 0.000 1.022 90 N CA 2.164 55.205 53.050 -0.016 0.000 0.883 90 N CB -0.604 37.875 38.487 -0.012 0.000 0.965 90 N HN 0.422 nan 8.380 nan 0.000 0.438 91 S N -0.256 115.424 115.700 -0.033 0.000 2.539 91 S HA 0.138 4.608 4.470 0.000 0.000 0.221 91 S C 0.055 174.612 174.600 -0.070 0.000 0.987 91 S CA -0.447 57.726 58.200 -0.045 0.000 0.929 91 S CB 0.659 63.837 63.200 -0.036 0.000 0.832 91 S HN 0.170 nan 8.310 nan 0.000 0.492 92 E N 0.969 121.121 120.200 -0.079 0.000 3.289 92 E HA -0.243 4.107 4.350 0.000 0.000 0.386 92 E C -0.363 176.161 176.600 -0.125 0.000 1.526 92 E CA 1.392 57.713 56.400 -0.132 0.000 1.519 92 E CB -1.400 28.172 29.700 -0.213 0.000 1.657 92 E HN 0.423 nan 8.360 nan 0.000 0.479 93 Q N 1.546 121.244 119.800 -0.170 0.000 2.995 93 Q HA -0.143 4.197 4.340 0.000 0.000 0.067 93 Q C -2.128 173.830 176.000 -0.070 0.000 1.578 93 Q CA 1.251 56.981 55.803 -0.121 0.000 0.370 93 Q CB -1.446 27.239 28.738 -0.088 0.000 0.611 93 Q HN 0.345 nan 8.270 nan 0.000 0.324 94 P HA -0.119 nan 4.420 nan 0.000 0.261 94 P C 0.990 178.284 177.300 -0.010 0.000 1.165 94 P CA 0.354 63.447 63.100 -0.012 0.000 0.759 94 P CB 0.510 32.212 31.700 0.005 0.000 0.772 95 I N 1.906 122.477 120.570 0.001 0.000 2.163 95 I HA -0.169 4.001 4.170 0.000 0.000 0.243 95 I C 1.798 177.920 176.117 0.008 0.000 1.085 95 I CA 1.621 62.923 61.300 0.003 0.000 1.347 95 I CB -0.657 37.349 38.000 0.009 0.000 1.044 95 I HN 0.476 nan 8.210 nan 0.000 0.408 96 G N -0.204 108.606 108.800 0.018 0.000 2.570 96 G HA2 0.227 4.187 3.960 0.000 0.000 0.276 96 G HA3 0.227 4.187 3.960 0.000 0.000 0.276 96 G C 0.155 175.057 174.900 0.004 0.000 1.346 96 G CA 0.490 45.605 45.100 0.024 0.000 1.034 96 G HN 0.344 nan 8.290 nan 0.000 0.512 97 T N -3.288 111.264 114.554 -0.003 0.000 3.866 97 T HA 0.607 4.957 4.350 0.000 0.000 0.241 97 T C -0.164 174.496 174.700 -0.066 0.000 1.017 97 T CA -0.533 61.551 62.100 -0.027 0.000 1.300 97 T CB -0.011 68.847 68.868 -0.017 0.000 0.968 97 T HN 0.768 nan 8.240 nan 0.000 0.595 98 R N 0.362 120.796 120.500 -0.111 0.000 3.062 98 R HA 0.556 4.896 4.340 0.000 0.000 0.279 98 R C -2.191 173.891 176.300 -0.364 0.000 1.003 98 R CA -0.676 55.266 56.100 -0.263 0.000 0.872 98 R CB 0.906 31.011 30.300 -0.325 0.000 1.280 98 R HN 0.392 nan 8.270 nan 0.000 0.516 99 I N 2.474 122.725 120.570 -0.531 0.000 2.686 99 I HA 0.403 4.573 4.170 0.000 0.000 0.295 99 I C -1.025 174.747 176.117 -0.575 0.000 1.114 99 I CA -0.708 60.344 61.300 -0.414 0.000 1.038 99 I CB 2.134 40.035 38.000 -0.165 0.000 1.238 99 I HN 0.456 nan 8.210 nan 0.000 0.420 100 F N 3.841 123.777 119.950 -0.022 0.000 2.438 100 F HA 0.743 5.270 4.527 -0.000 0.000 0.315 100 F C 0.642 176.422 175.800 -0.033 0.000 1.258 100 F CA -0.751 57.236 58.000 -0.021 0.000 1.180 100 F CB 1.122 40.112 39.000 -0.016 0.000 1.412 100 F HN 0.508 nan 8.300 nan 0.000 0.544 101 G N 0.781 109.618 108.800 0.061 0.000 2.325 101 G HA2 0.375 4.335 3.960 0.000 0.000 0.297 101 G HA3 0.375 4.335 3.960 0.000 0.000 0.297 101 G C -3.366 171.509 174.900 -0.042 0.000 1.448 101 G CA -1.089 44.018 45.100 0.012 0.000 0.838 101 G HN -0.104 nan 8.290 nan 0.000 0.579 102 P HA 0.372 nan 4.420 nan 0.000 0.270 102 P C 0.532 177.736 177.300 -0.160 0.000 1.223 102 P CA 0.111 63.190 63.100 -0.036 0.000 0.785 102 P CB 1.351 33.103 31.700 0.087 0.000 0.923 103 V N -1.911 117.965 119.914 -0.064 0.000 7.035 103 V HA 0.795 4.915 4.120 0.000 0.000 0.234 103 V C 0.263 176.390 176.094 0.054 0.000 1.636 103 V CA 0.169 62.415 62.300 -0.090 0.000 0.731 103 V CB 0.321 32.121 31.823 -0.039 0.000 1.817 103 V HN 0.768 nan 8.190 nan 0.000 0.333 104 T N 0.530 115.125 114.554 0.068 0.000 3.714 104 T HA 0.170 4.520 4.350 0.000 0.000 0.443 104 T C 0.149 174.876 174.700 0.044 0.000 1.427 104 T CA 0.008 62.174 62.100 0.109 0.000 1.098 104 T CB 0.897 69.867 68.868 0.171 0.000 1.430 104 T HN 1.069 nan 8.240 nan 0.000 0.447 105 R N 2.429 122.952 120.500 0.039 0.000 2.377 105 R HA -0.005 4.335 4.340 0.000 0.000 0.207 105 R C 0.553 176.858 176.300 0.008 0.000 1.075 105 R CA 1.067 57.179 56.100 0.021 0.000 1.035 105 R CB -0.150 30.162 30.300 0.021 0.000 0.857 105 R HN 0.548 nan 8.270 nan 0.000 0.475 106 E N 1.262 121.465 120.200 0.004 0.000 2.347 106 E HA -0.047 4.303 4.350 0.000 0.000 0.196 106 E C 1.554 178.118 176.600 -0.060 0.000 1.008 106 E CA 0.876 57.266 56.400 -0.018 0.000 0.852 106 E CB 0.083 29.777 29.700 -0.009 0.000 0.783 106 E HN 0.600 nan 8.360 nan 0.000 0.505 107 L N -1.479 119.700 121.223 -0.073 0.000 2.959 107 L HA 0.405 4.745 4.340 0.000 0.000 0.259 107 L C 1.114 177.971 176.870 -0.023 0.000 1.185 107 L CA -0.177 54.574 54.840 -0.148 0.000 0.998 107 L CB 0.246 42.136 42.059 -0.282 0.000 1.337 107 L HN -0.064 nan 8.230 nan 0.000 0.555 108 R N 0.819 121.326 120.500 0.012 0.000 2.343 108 R HA 0.098 4.438 4.340 0.000 0.000 0.202 108 R C 0.177 176.516 176.300 0.065 0.000 1.023 108 R CA 0.482 56.611 56.100 0.048 0.000 1.084 108 R CB -0.585 29.734 30.300 0.031 0.000 0.956 108 R HN 0.516 nan 8.270 nan 0.000 0.478 109 S N 0.748 116.491 115.700 0.071 0.000 2.465 109 S HA 0.063 4.533 4.470 0.000 0.000 0.280 109 S C 0.261 174.948 174.600 0.146 0.000 1.232 109 S CA -0.502 57.752 58.200 0.091 0.000 1.066 109 S CB 1.019 64.263 63.200 0.074 0.000 0.929 109 S HN 0.514 nan 8.310 nan 0.000 0.494 110 E N 2.239 122.495 120.200 0.094 0.000 3.442 110 E HA -0.420 3.930 4.350 0.000 0.000 0.345 110 E C 1.764 178.411 176.600 0.078 0.000 1.218 110 E CA 2.348 58.793 56.400 0.075 0.000 1.674 110 E CB -0.764 28.971 29.700 0.057 0.000 1.582 110 E HN 0.941 nan 8.360 nan 0.000 0.332 111 K N 1.090 121.538 120.400 0.080 0.000 2.209 111 K HA -0.129 4.191 4.320 0.000 0.000 0.204 111 K C 1.463 177.977 176.600 -0.143 0.000 1.048 111 K CA 1.647 57.903 56.287 -0.052 0.000 0.940 111 K CB -0.217 32.202 32.500 -0.135 0.000 0.729 111 K HN 0.227 nan 8.250 nan 0.000 0.451 112 F N 1.069 121.019 119.950 -0.001 0.000 2.701 112 F HA 0.230 4.757 4.527 0.000 0.000 0.295 112 F C 1.807 177.603 175.800 -0.006 0.000 1.165 112 F CA -0.417 57.581 58.000 -0.003 0.000 1.399 112 F CB 0.038 39.037 39.000 -0.001 0.000 0.996 112 F HN -0.094 nan 8.300 nan 0.000 0.513 113 M N 0.638 120.295 119.600 0.096 0.000 2.086 113 M HA -0.187 4.293 4.480 0.000 0.000 0.261 113 M C 2.507 178.831 176.300 0.041 0.000 1.067 113 M CA 1.654 56.991 55.300 0.061 0.000 1.116 113 M CB -0.204 32.414 32.600 0.029 0.000 1.348 113 M HN -0.004 nan 8.290 nan 0.000 0.407 114 K N 0.396 120.805 120.400 0.015 0.000 2.059 114 K HA -0.189 4.131 4.320 0.000 0.000 0.212 114 K C 1.474 178.084 176.600 0.016 0.000 1.050 114 K CA 2.016 58.304 56.287 0.002 0.000 0.927 114 K CB -0.863 31.624 32.500 -0.022 0.000 0.714 114 K HN 0.331 nan 8.250 nan 0.000 0.447 115 I N 1.275 121.876 120.570 0.052 0.000 2.127 115 I HA -0.263 3.907 4.170 0.000 0.000 0.241 115 I C 2.124 178.259 176.117 0.029 0.000 1.075 115 I CA 1.657 62.990 61.300 0.055 0.000 1.334 115 I CB -0.494 37.579 38.000 0.122 0.000 1.040 115 I HN 0.375 nan 8.210 nan 0.000 0.405 116 I N -2.547 118.050 120.570 0.044 0.000 2.493 116 I HA -0.162 4.008 4.170 0.000 0.000 0.254 116 I C 2.363 178.485 176.117 0.009 0.000 1.160 116 I CA 1.122 62.437 61.300 0.025 0.000 1.445 116 I CB -0.821 37.200 38.000 0.035 0.000 1.086 116 I HN 0.008 nan 8.210 nan 0.000 0.433 117 S N 2.024 117.729 115.700 0.008 0.000 2.370 117 S HA 0.022 4.492 4.470 0.000 0.000 0.226 117 S C 1.106 175.695 174.600 -0.018 0.000 1.033 117 S CA 0.790 58.988 58.200 -0.004 0.000 1.011 117 S CB -0.603 62.593 63.200 -0.006 0.000 0.852 117 S HN 0.337 nan 8.310 nan 0.000 0.457 118 L N 1.629 122.836 121.223 -0.027 0.000 2.455 118 L HA 0.164 4.504 4.340 0.000 0.000 0.272 118 L C 1.710 178.547 176.870 -0.054 0.000 1.174 118 L CA -0.368 54.441 54.840 -0.052 0.000 0.869 118 L CB -0.024 41.991 42.059 -0.074 0.000 1.130 118 L HN 0.181 nan 8.230 nan 0.000 0.474 119 A N 5.385 128.169 122.820 -0.060 0.000 1.883 119 A HA -0.256 4.064 4.320 0.000 0.000 0.232 119 A C -0.274 177.287 177.584 -0.038 0.000 1.671 119 A CA 2.018 54.026 52.037 -0.048 0.000 0.748 119 A CB -2.257 16.710 19.000 -0.056 0.000 0.850 119 A HN 0.824 nan 8.150 nan 0.000 0.488 120 P HA -0.233 nan 4.420 nan 0.000 0.253 120 P C 0.790 178.084 177.300 -0.010 0.000 0.872 120 P CA 2.036 65.115 63.100 -0.034 0.000 1.093 120 P CB -0.156 31.517 31.700 -0.045 0.000 0.776 121 E N -2.443 117.757 120.200 0.001 0.000 3.372 121 E HA 0.324 4.674 4.350 0.000 0.000 0.139 121 E C -0.124 176.492 176.600 0.026 0.000 0.919 121 E CA -0.794 55.618 56.400 0.020 0.000 0.891 121 E CB 0.161 29.886 29.700 0.040 0.000 1.971 121 E HN -0.044 nan 8.360 nan 0.000 0.384 122 V N 0.000 119.941 119.914 0.046 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.328 62.300 0.047 0.000 1.235 122 V CB 0.000 31.868 31.823 0.075 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556