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 2g0b_1_D DATA FIRST_RESID 2 DATA SEQUENCE TPRKVARILV APNERDAARR IVRTTYEAQG YAIDESFATF LEGPSATTFG DATA SEQUENCE LFNGEVLYGT ISIINDGAQG LPMDSIYAVE LAAWRGEGKK LAEVVQFAMD DATA SEQUENCE HTLXXXXXXX XXSPFEAASL FTMVLTYALE THIDYLCISI NPKHDTFYSL DATA SEQUENCE LGFTQIGALK HYGTVNAPAI ARALYVPEWR SQTLLAQFMD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 P HA 0.367 nan 4.420 nan 0.000 0.269 3 P C -0.428 176.873 177.300 0.003 0.000 1.205 3 P CA -0.379 62.714 63.100 -0.011 0.000 0.780 3 P CB 0.428 32.106 31.700 -0.037 0.000 0.858 4 R N -0.121 120.389 120.500 0.017 0.000 2.744 4 R HA 0.574 4.914 4.340 -0.000 0.000 0.279 4 R C -0.915 175.428 176.300 0.071 0.000 0.977 4 R CA -1.208 54.914 56.100 0.036 0.000 0.906 4 R CB 1.752 32.071 30.300 0.031 0.000 1.197 4 R HN 0.160 nan 8.270 nan 0.000 0.463 5 K N 2.245 122.699 120.400 0.091 0.000 2.234 5 K HA 0.380 4.700 4.320 -0.000 0.000 0.277 5 K C -0.668 176.018 176.600 0.143 0.000 1.038 5 K CA -0.790 55.588 56.287 0.152 0.000 0.888 5 K CB 2.068 34.661 32.500 0.154 0.000 1.091 5 K HN 0.353 nan 8.250 nan 0.000 0.467 6 V N 1.506 121.544 119.914 0.206 0.000 2.540 6 V HA 0.592 4.712 4.120 -0.000 0.000 0.302 6 V C -0.483 175.767 176.094 0.259 0.000 1.035 6 V CA -1.016 61.390 62.300 0.177 0.000 0.873 6 V CB 1.719 33.606 31.823 0.107 0.000 0.992 6 V HN 0.880 nan 8.190 nan 0.000 0.428 7 A N 5.739 128.654 122.820 0.159 0.000 2.356 7 A HA 1.018 5.338 4.320 -0.000 0.000 0.310 7 A C -0.336 177.323 177.584 0.125 0.000 1.075 7 A CA -0.728 51.397 52.037 0.146 0.000 0.746 7 A CB 1.442 20.459 19.000 0.029 0.000 1.221 7 A HN 1.031 nan 8.150 nan 0.000 0.443 8 R N 1.575 122.195 120.500 0.200 0.000 2.747 8 R HA 0.625 4.965 4.340 -0.000 0.000 0.272 8 R C -1.379 175.095 176.300 0.290 0.000 1.032 8 R CA -0.986 55.225 56.100 0.185 0.000 0.896 8 R CB 0.742 31.124 30.300 0.138 0.000 1.253 8 R HN 0.438 nan 8.270 nan 0.000 0.461 9 I N 2.375 123.117 120.570 0.287 0.000 2.556 9 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 9 I C 0.059 176.279 176.117 0.172 0.000 1.114 9 I CA -0.304 61.166 61.300 0.282 0.000 1.418 9 I CB 0.575 38.705 38.000 0.216 0.000 1.394 9 I HN 0.364 nan 8.210 nan 0.000 0.552 10 L N 7.270 128.563 121.223 0.115 0.000 2.281 10 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 10 L C 0.711 177.603 176.870 0.037 0.000 1.074 10 L CA -0.188 54.707 54.840 0.093 0.000 0.817 10 L CB 1.331 43.430 42.059 0.066 0.000 1.168 10 L HN 0.480 nan 8.230 nan 0.000 0.434 11 V N 1.944 121.887 119.914 0.047 0.000 3.090 11 V HA 0.182 4.302 4.120 -0.000 0.000 0.237 11 V C 1.148 177.257 176.094 0.025 0.000 1.209 11 V CA 0.428 62.744 62.300 0.027 0.000 1.209 11 V CB 0.741 32.582 31.823 0.031 0.000 0.971 11 V HN 0.813 nan 8.190 nan 0.000 0.477 12 A N 1.585 124.426 122.820 0.035 0.000 2.540 12 A HA 0.263 4.583 4.320 -0.000 0.000 0.239 12 A C -1.164 176.436 177.584 0.026 0.000 1.061 12 A CA -0.409 51.647 52.037 0.031 0.000 0.758 12 A CB -0.268 18.755 19.000 0.038 0.000 0.991 12 A HN 0.289 nan 8.150 nan 0.000 0.502 13 P HA -0.177 nan 4.420 nan 0.000 0.215 13 P C 0.896 178.204 177.300 0.014 0.000 1.153 13 P CA 1.807 64.915 63.100 0.013 0.000 0.853 13 P CB -0.081 31.625 31.700 0.010 0.000 0.788 14 N N -0.370 118.342 118.700 0.020 0.000 2.396 14 N HA -0.138 4.602 4.740 -0.000 0.000 0.180 14 N C 1.429 176.957 175.510 0.030 0.000 1.028 14 N CA 1.140 54.203 53.050 0.022 0.000 0.893 14 N CB -1.132 37.370 38.487 0.024 0.000 0.967 14 N HN 0.249 nan 8.380 nan 0.000 0.440 15 E N 0.352 120.580 120.200 0.046 0.000 2.072 15 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 15 E C 1.890 178.500 176.600 0.017 0.000 0.982 15 E CA 0.500 56.940 56.400 0.066 0.000 0.803 15 E CB -0.032 29.741 29.700 0.121 0.000 0.755 15 E HN 0.345 nan 8.360 nan 0.000 0.453 16 R N 0.724 121.228 120.500 0.007 0.000 2.148 16 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 16 R C 1.459 177.742 176.300 -0.028 0.000 1.103 16 R CA 1.016 57.105 56.100 -0.019 0.000 0.983 16 R CB 0.029 30.320 30.300 -0.016 0.000 0.874 16 R HN 0.119 nan 8.270 nan 0.000 0.451 17 D N 0.174 120.564 120.400 -0.017 0.000 2.224 17 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 17 D C 1.580 177.860 176.300 -0.033 0.000 0.965 17 D CA 1.017 55.005 54.000 -0.021 0.000 0.852 17 D CB 0.059 40.853 40.800 -0.009 0.000 0.947 17 D HN 0.203 nan 8.370 nan 0.000 0.494 18 A N 0.551 123.352 122.820 -0.032 0.000 2.016 18 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 18 A C 2.214 179.747 177.584 -0.086 0.000 1.162 18 A CA 1.423 53.431 52.037 -0.048 0.000 0.662 18 A CB -0.323 18.660 19.000 -0.029 0.000 0.812 18 A HN 0.192 nan 8.150 nan 0.000 0.450 19 A N -0.145 122.620 122.820 -0.092 0.000 1.898 19 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 19 A C 2.233 179.735 177.584 -0.138 0.000 1.181 19 A CA 1.371 53.333 52.037 -0.125 0.000 0.620 19 A CB -0.407 18.528 19.000 -0.108 0.000 0.819 19 A HN 0.472 nan 8.150 nan 0.000 0.442 20 R N -1.042 119.392 120.500 -0.110 0.000 2.148 20 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 20 R C 2.380 178.604 176.300 -0.128 0.000 1.088 20 R CA 0.921 56.949 56.100 -0.120 0.000 0.985 20 R CB -0.172 30.084 30.300 -0.072 0.000 0.880 20 R HN 0.451 nan 8.270 nan 0.000 0.451 21 R N 0.151 120.590 120.500 -0.102 0.000 2.115 21 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 21 R C 2.093 178.322 176.300 -0.117 0.000 1.111 21 R CA 1.072 57.117 56.100 -0.091 0.000 0.976 21 R CB -0.071 30.189 30.300 -0.067 0.000 0.870 21 R HN 0.190 nan 8.270 nan 0.000 0.445 22 I N -0.242 120.242 120.570 -0.143 0.000 2.353 22 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 22 I C 2.108 178.092 176.117 -0.220 0.000 1.119 22 I CA 0.786 61.987 61.300 -0.164 0.000 1.417 22 I CB -0.030 37.864 38.000 -0.176 0.000 1.078 22 I HN -0.046 nan 8.210 nan 0.000 0.421 23 V N 0.726 120.465 119.914 -0.291 0.000 2.343 23 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 23 V C 2.622 178.400 176.094 -0.527 0.000 1.051 23 V CA 1.898 63.890 62.300 -0.514 0.000 1.036 23 V CB -0.700 30.789 31.823 -0.557 0.000 0.654 23 V HN 0.383 nan 8.190 nan 0.000 0.451 24 R N -0.356 119.976 120.500 -0.281 0.000 2.075 24 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 24 R C 2.363 178.633 176.300 -0.051 0.000 1.126 24 R CA 2.005 58.026 56.100 -0.131 0.000 0.963 24 R CB -0.374 29.882 30.300 -0.073 0.000 0.858 24 R HN 0.549 nan 8.270 nan 0.000 0.435 25 T N -0.399 114.111 114.554 -0.073 0.000 2.821 25 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 25 T C 1.701 176.391 174.700 -0.016 0.000 1.046 25 T CA 1.681 63.755 62.100 -0.044 0.000 1.139 25 T CB -0.201 68.625 68.868 -0.069 0.000 0.871 25 T HN 0.301 nan 8.240 nan 0.000 0.454 26 T N 0.999 115.540 114.554 -0.023 0.000 2.821 26 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 26 T C 1.567 176.382 174.700 0.192 0.000 1.046 26 T CA 0.871 62.999 62.100 0.047 0.000 1.139 26 T CB -0.333 68.537 68.868 0.004 0.000 0.871 26 T HN 0.329 nan 8.240 nan 0.000 0.454 27 Y N 1.611 121.915 120.300 0.007 0.000 2.314 27 Y HA 0.093 4.643 4.550 0.000 0.000 0.293 27 Y C 2.376 178.261 175.900 -0.025 0.000 1.129 27 Y CA -0.069 58.082 58.100 0.085 0.000 1.201 27 Y CB -0.503 38.053 38.460 0.160 0.000 0.999 27 Y HN 0.371 nan 8.280 nan 0.000 0.541 28 E N -0.670 119.609 120.200 0.131 0.000 2.158 28 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 28 E C 2.077 178.667 176.600 -0.018 0.000 0.982 28 E CA 0.695 57.123 56.400 0.046 0.000 0.823 28 E CB -0.038 29.684 29.700 0.037 0.000 0.766 28 E HN 0.324 nan 8.360 nan 0.000 0.468 29 A N 0.271 123.074 122.820 -0.029 0.000 2.208 29 A HA -0.028 4.292 4.320 -0.000 0.000 0.209 29 A C 1.677 179.188 177.584 -0.121 0.000 1.161 29 A CA 0.496 52.505 52.037 -0.047 0.000 0.782 29 A CB 0.176 19.172 19.000 -0.006 0.000 0.816 29 A HN 0.102 nan 8.150 nan 0.000 0.477 30 Q N -2.086 117.561 119.800 -0.255 0.000 2.246 30 Q HA 0.288 4.628 4.340 -0.000 0.000 0.222 30 Q C 0.848 176.516 176.000 -0.553 0.000 0.851 30 Q CA 0.379 55.892 55.803 -0.484 0.000 0.945 30 Q CB 0.761 28.997 28.738 -0.838 0.000 1.122 30 Q HN 0.797 nan 8.270 nan 0.000 0.508 31 G N 0.533 109.127 108.800 -0.343 0.000 2.132 31 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.228 31 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.228 31 G C -0.319 174.551 174.900 -0.051 0.000 1.000 31 G CA -0.316 44.688 45.100 -0.161 0.000 0.693 31 G HN 0.338 nan 8.290 nan 0.000 0.515 32 Y N 0.376 120.662 120.300 -0.023 0.000 2.307 32 Y HA 0.543 5.093 4.550 -0.000 0.000 0.324 32 Y C 1.015 176.926 175.900 0.020 0.000 1.238 32 Y CA -0.596 57.461 58.100 -0.072 0.000 1.280 32 Y CB 1.108 39.380 38.460 -0.314 0.000 1.248 32 Y HN 0.373 nan 8.280 nan 0.000 0.508 33 A N 2.638 125.582 122.820 0.207 0.000 2.327 33 A HA 0.565 4.885 4.320 -0.000 0.000 0.283 33 A C -0.848 176.885 177.584 0.248 0.000 1.127 33 A CA -0.525 51.617 52.037 0.175 0.000 0.810 33 A CB 0.036 19.106 19.000 0.116 0.000 1.066 33 A HN 0.687 nan 8.150 nan 0.000 0.492 34 I N 2.277 122.988 120.570 0.235 0.000 2.312 34 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 34 I C -0.123 176.119 176.117 0.209 0.000 1.008 34 I CA 0.054 61.521 61.300 0.278 0.000 1.226 34 I CB 1.368 39.491 38.000 0.206 0.000 1.371 34 I HN 0.579 nan 8.210 nan 0.000 0.468 35 D N 5.045 125.608 120.400 0.273 0.000 2.248 35 D HA 0.199 4.839 4.640 -0.000 0.000 0.246 35 D C 0.443 176.841 176.300 0.164 0.000 1.027 35 D CA -0.335 53.757 54.000 0.153 0.000 0.853 35 D CB 1.861 42.684 40.800 0.039 0.000 1.243 35 D HN 0.541 nan 8.370 nan 0.000 0.462 36 E N 0.472 120.717 120.200 0.076 0.000 2.482 36 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 36 E C 1.698 178.322 176.600 0.040 0.000 1.047 36 E CA 0.212 56.650 56.400 0.065 0.000 0.869 36 E CB 0.330 30.046 29.700 0.026 0.000 0.836 36 E HN 0.416 nan 8.360 nan 0.000 0.520 37 S N -0.147 115.543 115.700 -0.016 0.000 2.423 37 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 37 S C 1.717 176.348 174.600 0.051 0.000 1.014 37 S CA 0.468 58.621 58.200 -0.078 0.000 0.965 37 S CB -0.448 62.651 63.200 -0.168 0.000 0.785 37 S HN 0.226 nan 8.310 nan 0.000 0.495 38 F N 2.313 122.369 119.950 0.177 0.000 2.146 38 F HA 0.047 4.574 4.527 0.000 0.000 0.298 38 F C 2.935 178.834 175.800 0.165 0.000 1.096 38 F CA 0.778 58.910 58.000 0.220 0.000 1.275 38 F CB -0.487 38.604 39.000 0.151 0.000 1.008 38 F HN 0.315 nan 8.300 nan 0.000 0.480 39 A N -0.364 122.621 122.820 0.274 0.000 1.972 39 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 39 A C 2.103 179.745 177.584 0.098 0.000 1.169 39 A CA 2.102 54.228 52.037 0.148 0.000 0.635 39 A CB -1.192 17.863 19.000 0.091 0.000 0.810 39 A HN 0.345 nan 8.150 nan 0.000 0.446 40 T N -1.067 113.516 114.554 0.049 0.000 2.904 40 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 40 T C 1.521 176.188 174.700 -0.056 0.000 1.059 40 T CA 1.174 63.243 62.100 -0.053 0.000 1.137 40 T CB -0.389 68.382 68.868 -0.162 0.000 0.879 40 T HN 0.450 nan 8.240 nan 0.000 0.467 41 F N 1.050 121.027 119.950 0.044 0.000 2.146 41 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 41 F C 2.113 177.937 175.800 0.041 0.000 1.096 41 F CA 0.731 58.761 58.000 0.050 0.000 1.275 41 F CB -0.270 38.781 39.000 0.085 0.000 1.008 41 F HN 0.036 nan 8.300 nan 0.000 0.480 42 L N -0.372 120.996 121.223 0.241 0.000 2.275 42 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 42 L C 1.726 178.633 176.870 0.062 0.000 1.119 42 L CA 1.326 56.236 54.840 0.118 0.000 0.790 42 L CB -0.594 41.514 42.059 0.082 0.000 0.919 42 L HN 0.229 nan 8.230 nan 0.000 0.443 43 E N -0.091 120.144 120.200 0.059 0.000 2.385 43 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 43 E C 1.241 177.859 176.600 0.031 0.000 1.013 43 E CA 0.083 56.501 56.400 0.030 0.000 0.866 43 E CB 0.089 29.799 29.700 0.016 0.000 0.832 43 E HN 0.403 nan 8.360 nan 0.000 0.500 44 G N 1.678 110.510 108.800 0.052 0.000 2.636 44 G HA2 0.073 4.033 3.960 -0.000 0.000 0.246 44 G HA3 0.073 4.033 3.960 -0.000 0.000 0.246 44 G C -1.810 173.127 174.900 0.061 0.000 1.216 44 G CA -0.948 44.185 45.100 0.055 0.000 0.854 44 G HN -0.073 nan 8.290 nan 0.000 0.572 45 P HA -0.055 nan 4.420 nan 0.000 0.221 45 P C 1.970 179.312 177.300 0.070 0.000 1.150 45 P CA 1.491 64.624 63.100 0.055 0.000 0.800 45 P CB 0.216 31.946 31.700 0.050 0.000 0.787 46 S N -1.421 114.335 115.700 0.092 0.000 2.470 46 S HA 0.242 4.712 4.470 -0.000 0.000 0.225 46 S C 1.157 175.809 174.600 0.086 0.000 1.006 46 S CA 0.078 58.340 58.200 0.104 0.000 0.934 46 S CB -0.672 62.604 63.200 0.126 0.000 0.778 46 S HN 0.121 nan 8.310 nan 0.000 0.517 47 A N 1.296 124.154 122.820 0.065 0.000 2.293 47 A HA 0.685 5.005 4.320 -0.000 0.000 0.302 47 A C 0.030 177.559 177.584 -0.091 0.000 1.119 47 A CA -0.380 51.657 52.037 -0.001 0.000 0.823 47 A CB 0.663 19.688 19.000 0.043 0.000 1.097 47 A HN 0.255 nan 8.150 nan 0.000 0.491 48 T N 0.944 115.351 114.554 -0.244 0.000 2.912 48 T HA 0.617 4.967 4.350 -0.000 0.000 0.299 48 T C -0.739 173.605 174.700 -0.593 0.000 1.052 48 T CA -0.304 61.539 62.100 -0.429 0.000 0.996 48 T CB 1.763 70.249 68.868 -0.637 0.000 1.070 48 T HN 0.595 nan 8.240 nan 0.000 0.465 49 T N 2.864 117.079 114.554 -0.566 0.000 2.841 49 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 49 T C -0.980 173.426 174.700 -0.489 0.000 0.991 49 T CA -0.469 61.347 62.100 -0.473 0.000 0.966 49 T CB 0.323 69.065 68.868 -0.210 0.000 0.962 49 T HN 0.309 nan 8.240 nan 0.000 0.438 50 F N 1.093 121.002 119.950 -0.069 0.000 2.450 50 F HA 0.831 5.358 4.527 -0.000 0.000 0.328 50 F C 0.997 176.758 175.800 -0.066 0.000 1.068 50 F CA -0.870 57.101 58.000 -0.049 0.000 1.007 50 F CB 1.461 40.425 39.000 -0.060 0.000 1.251 50 F HN 0.691 nan 8.300 nan 0.000 0.492 51 G N 0.494 109.388 108.800 0.157 0.000 2.672 51 G HA2 0.647 4.607 3.960 -0.000 0.000 0.292 51 G HA3 0.647 4.607 3.960 -0.000 0.000 0.292 51 G C -2.552 172.272 174.900 -0.126 0.000 1.375 51 G CA -0.728 44.328 45.100 -0.073 0.000 0.890 51 G HN 0.529 nan 8.290 nan 0.000 0.476 52 L N 0.085 121.062 121.223 -0.410 0.000 2.385 52 L HA 0.848 5.188 4.340 -0.000 0.000 0.273 52 L C -1.618 175.003 176.870 -0.416 0.000 0.990 52 L CA -1.026 53.620 54.840 -0.323 0.000 0.821 52 L CB 1.414 43.188 42.059 -0.474 0.000 1.279 52 L HN 0.396 nan 8.230 nan 0.000 0.412 53 F N 2.624 122.663 119.950 0.149 0.000 2.546 53 F HA 0.460 4.987 4.527 0.000 0.000 0.320 53 F C 0.313 176.312 175.800 0.332 0.000 1.076 53 F CA -0.612 57.543 58.000 0.258 0.000 0.928 53 F CB 1.749 40.821 39.000 0.119 0.000 1.189 53 F HN 0.491 nan 8.300 nan 0.000 0.465 54 N N 1.144 120.059 118.700 0.358 0.000 2.918 54 N HA 0.439 5.179 4.740 -0.000 0.000 0.270 54 N C -0.061 175.482 175.510 0.055 0.000 1.536 54 N CA 0.239 53.316 53.050 0.046 0.000 0.877 54 N CB 0.472 38.719 38.487 -0.400 0.000 1.190 54 N HN 0.901 nan 8.380 nan 0.000 0.492 55 G N 1.866 110.729 108.800 0.104 0.000 2.414 55 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 55 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 55 G C 0.069 175.022 174.900 0.089 0.000 1.128 55 G CA 0.047 45.185 45.100 0.064 0.000 0.944 55 G HN 0.565 nan 8.290 nan 0.000 0.500 56 E N -3.019 117.259 120.200 0.130 0.000 2.883 56 E HA -0.272 4.078 4.350 -0.000 0.000 0.271 56 E C 0.597 177.370 176.600 0.288 0.000 1.049 56 E CA 1.234 57.705 56.400 0.118 0.000 0.817 56 E CB -1.509 28.180 29.700 -0.018 0.000 1.407 56 E HN 1.726 nan 8.360 nan 0.000 0.434 57 V N -1.096 119.020 119.914 0.337 0.000 2.378 57 V HA 0.540 4.660 4.120 -0.000 0.000 0.288 57 V C 0.026 176.261 176.094 0.236 0.000 1.016 57 V CA -1.082 61.371 62.300 0.257 0.000 0.840 57 V CB 1.607 33.498 31.823 0.112 0.000 0.994 57 V HN 0.128 nan 8.190 nan 0.000 0.431 58 L N 6.460 127.716 121.223 0.055 0.000 2.462 58 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 58 L C 0.344 177.157 176.870 -0.096 0.000 1.166 58 L CA 0.595 55.222 54.840 -0.354 0.000 0.880 58 L CB 0.256 42.033 42.059 -0.470 0.000 1.142 58 L HN 0.893 nan 8.230 nan 0.000 0.473 59 Y N 2.791 122.930 120.300 -0.269 0.000 2.610 59 Y HA 0.724 5.274 4.550 0.000 0.000 0.254 59 Y C 0.295 176.093 175.900 -0.170 0.000 1.110 59 Y CA -0.161 57.836 58.100 -0.171 0.000 1.238 59 Y CB 0.116 38.511 38.460 -0.108 0.000 1.322 59 Y HN 0.533 nan 8.280 nan 0.000 0.547 60 G N 0.068 108.489 108.800 -0.631 0.000 2.742 60 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 60 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 60 G C -1.855 172.828 174.900 -0.362 0.000 1.436 60 G CA -0.434 44.348 45.100 -0.530 0.000 0.928 60 G HN 0.144 nan 8.290 nan 0.000 0.520 61 T N -0.222 114.208 114.554 -0.206 0.000 2.843 61 T HA 0.774 5.124 4.350 -0.000 0.000 0.302 61 T C -1.627 173.107 174.700 0.057 0.000 1.232 61 T CA -0.484 61.554 62.100 -0.103 0.000 1.009 61 T CB 1.678 70.462 68.868 -0.140 0.000 1.254 61 T HN 0.955 nan 8.240 nan 0.000 0.504 62 I N 1.704 122.325 120.570 0.086 0.000 2.787 62 I HA 0.621 4.791 4.170 -0.000 0.000 0.294 62 I C -1.060 175.093 176.117 0.059 0.000 1.365 62 I CA -0.226 61.163 61.300 0.149 0.000 1.029 62 I CB 2.178 40.288 38.000 0.183 0.000 1.313 62 I HN 0.731 nan 8.210 nan 0.000 0.431 63 S N 6.544 122.243 115.700 -0.002 0.000 2.671 63 S HA 0.757 5.227 4.470 -0.000 0.000 0.299 63 S C -1.092 173.448 174.600 -0.100 0.000 1.116 63 S CA -0.648 57.474 58.200 -0.131 0.000 0.912 63 S CB 2.337 65.463 63.200 -0.123 0.000 1.130 63 S HN 0.607 nan 8.310 nan 0.000 0.501 64 I N 1.107 121.561 120.570 -0.193 0.000 2.644 64 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 64 I C -2.134 173.913 176.117 -0.117 0.000 1.180 64 I CA -0.893 60.330 61.300 -0.128 0.000 1.040 64 I CB 1.009 38.924 38.000 -0.141 0.000 1.255 64 I HN 0.634 nan 8.210 nan 0.000 0.422 65 I N 6.974 127.514 120.570 -0.050 0.000 2.389 65 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 65 I C -0.133 176.000 176.117 0.027 0.000 0.999 65 I CA -0.652 60.631 61.300 -0.027 0.000 1.129 65 I CB 1.465 39.394 38.000 -0.119 0.000 1.288 65 I HN 0.533 nan 8.210 nan 0.000 0.444 66 N N 3.612 122.360 118.700 0.081 0.000 2.503 66 N HA 0.036 4.776 4.740 -0.000 0.000 0.267 66 N C -0.440 175.129 175.510 0.097 0.000 1.214 66 N CA -0.193 52.924 53.050 0.111 0.000 0.959 66 N CB 1.017 39.589 38.487 0.141 0.000 1.142 66 N HN 0.523 nan 8.380 nan 0.000 0.455 67 D N 0.562 121.023 120.400 0.102 0.000 2.498 67 D HA 0.198 4.838 4.640 -0.000 0.000 0.229 67 D C 0.564 176.931 176.300 0.111 0.000 1.188 67 D CA -0.131 53.932 54.000 0.105 0.000 1.028 67 D CB -0.365 40.503 40.800 0.114 0.000 1.087 67 D HN 0.515 nan 8.370 nan 0.000 0.510 68 G N 1.182 110.056 108.800 0.124 0.000 2.531 68 G HA2 0.416 4.376 3.960 -0.000 0.000 0.253 68 G HA3 0.416 4.376 3.960 -0.000 0.000 0.253 68 G C 1.020 175.988 174.900 0.113 0.000 1.439 68 G CA 0.078 45.247 45.100 0.115 0.000 1.056 68 G HN 0.418 nan 8.290 nan 0.000 0.555 69 A N -1.511 121.367 122.820 0.096 0.000 2.014 69 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 69 A C 2.173 179.813 177.584 0.093 0.000 1.163 69 A CA 1.396 53.481 52.037 0.080 0.000 0.652 69 A CB -0.254 18.779 19.000 0.056 0.000 0.808 69 A HN 0.410 nan 8.150 nan 0.000 0.449 70 Q N -0.585 119.291 119.800 0.126 0.000 2.472 70 Q HA 0.211 4.551 4.340 -0.000 0.000 0.208 70 Q C 1.285 177.465 176.000 0.299 0.000 0.958 70 Q CA 0.705 56.598 55.803 0.150 0.000 0.932 70 Q CB -0.553 28.247 28.738 0.102 0.000 1.007 70 Q HN 0.807 nan 8.270 nan 0.000 0.508 71 G N 0.759 109.712 108.800 0.255 0.000 2.593 71 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 71 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 71 G C -0.668 174.340 174.900 0.181 0.000 1.312 71 G CA -0.380 44.848 45.100 0.214 0.000 0.896 71 G HN 0.223 nan 8.290 nan 0.000 0.574 72 L N 0.779 122.044 121.223 0.069 0.000 2.342 72 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 72 L C -1.482 175.309 176.870 -0.132 0.000 1.008 72 L CA -1.955 52.794 54.840 -0.151 0.000 0.818 72 L CB 2.386 44.425 42.059 -0.034 0.000 1.296 72 L HN 0.357 nan 8.230 nan 0.000 0.427 73 P HA -0.107 nan 4.420 nan 0.000 0.220 73 P C 1.553 178.934 177.300 0.136 0.000 1.144 73 P CA 1.366 64.430 63.100 -0.060 0.000 0.800 73 P CB 0.218 31.882 31.700 -0.060 0.000 0.772 74 M N -1.047 118.635 119.600 0.137 0.000 2.279 74 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 74 M C 1.143 177.551 176.300 0.181 0.000 1.062 74 M CA 1.517 56.952 55.300 0.225 0.000 1.099 74 M CB -0.657 32.063 32.600 0.200 0.000 1.394 74 M HN -0.142 nan 8.290 nan 0.000 0.426 75 D N -0.027 120.448 120.400 0.124 0.000 2.265 75 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 75 D C 2.055 178.387 176.300 0.052 0.000 0.977 75 D CA 1.661 55.717 54.000 0.092 0.000 0.871 75 D CB -0.376 40.481 40.800 0.094 0.000 0.925 75 D HN 0.421 nan 8.370 nan 0.000 0.485 76 S N -0.894 114.830 115.700 0.041 0.000 2.442 76 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 76 S C 1.748 176.314 174.600 -0.056 0.000 1.007 76 S CA 0.667 58.852 58.200 -0.024 0.000 0.965 76 S CB 0.057 63.202 63.200 -0.091 0.000 0.773 76 S HN 0.213 nan 8.310 nan 0.000 0.504 77 I N -1.893 118.637 120.570 -0.066 0.000 4.193 77 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 77 I C 0.528 176.481 176.117 -0.273 0.000 1.175 77 I CA 0.096 61.251 61.300 -0.241 0.000 1.320 77 I CB 0.421 38.174 38.000 -0.411 0.000 1.523 77 I HN 0.123 nan 8.210 nan 0.000 0.450 78 Y N 0.565 120.892 120.300 0.044 0.000 2.625 78 Y HA 0.448 4.998 4.550 -0.000 0.000 0.285 78 Y C 2.005 177.897 175.900 -0.012 0.000 1.168 78 Y CA 0.087 58.190 58.100 0.004 0.000 1.250 78 Y CB -0.013 38.443 38.460 -0.006 0.000 1.130 78 Y HN 0.086 nan 8.280 nan 0.000 0.526 79 A N -0.039 122.840 122.820 0.099 0.000 1.908 79 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 79 A C 2.154 179.752 177.584 0.024 0.000 1.181 79 A CA 2.229 54.302 52.037 0.061 0.000 0.627 79 A CB -0.931 18.093 19.000 0.041 0.000 0.818 79 A HN 0.300 nan 8.150 nan 0.000 0.445 80 V N -0.310 119.612 119.914 0.014 0.000 2.490 80 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 80 V C 2.230 178.285 176.094 -0.065 0.000 1.061 80 V CA 2.251 64.540 62.300 -0.019 0.000 1.064 80 V CB -1.009 30.806 31.823 -0.013 0.000 0.670 80 V HN 0.568 nan 8.190 nan 0.000 0.461 81 E N 0.345 120.511 120.200 -0.057 0.000 2.216 81 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 81 E C 1.956 178.357 176.600 -0.332 0.000 0.988 81 E CA 0.685 56.981 56.400 -0.172 0.000 0.834 81 E CB -0.134 29.499 29.700 -0.111 0.000 0.772 81 E HN 0.532 nan 8.360 nan 0.000 0.479 82 L N -0.298 120.812 121.223 -0.188 0.000 2.567 82 L HA 0.208 4.548 4.340 -0.000 0.000 0.225 82 L C 2.091 178.898 176.870 -0.104 0.000 1.119 82 L CA 0.234 54.974 54.840 -0.166 0.000 0.871 82 L CB -0.086 41.995 42.059 0.036 0.000 1.036 82 L HN 0.114 nan 8.230 nan 0.000 0.459 83 A N 0.652 123.410 122.820 -0.103 0.000 1.972 83 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 83 A C 2.568 180.118 177.584 -0.056 0.000 1.169 83 A CA 1.581 53.590 52.037 -0.046 0.000 0.635 83 A CB -0.385 18.591 19.000 -0.039 0.000 0.810 83 A HN 0.366 nan 8.150 nan 0.000 0.446 84 A N -1.083 121.637 122.820 -0.168 0.000 1.902 84 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 84 A C 1.982 179.566 177.584 -0.000 0.000 1.181 84 A CA 1.452 53.399 52.037 -0.151 0.000 0.623 84 A CB -0.713 18.104 19.000 -0.305 0.000 0.818 84 A HN 0.741 nan 8.150 nan 0.000 0.443 85 W N -0.093 121.182 121.300 -0.042 0.000 2.418 85 W HA 0.049 4.709 4.660 0.000 0.000 0.292 85 W C 2.453 178.992 176.519 0.034 0.000 1.213 85 W CA 0.742 58.077 57.345 -0.016 0.000 1.283 85 W CB -0.730 28.685 29.460 -0.075 0.000 1.119 85 W HN 0.366 nan 8.180 nan 0.000 0.542 86 R N -0.333 120.312 120.500 0.242 0.000 2.115 86 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 86 R C 2.493 178.865 176.300 0.120 0.000 1.111 86 R CA 1.335 57.534 56.100 0.165 0.000 0.976 86 R CB -0.972 29.404 30.300 0.126 0.000 0.870 86 R HN 0.135 nan 8.270 nan 0.000 0.445 87 G N 0.795 109.653 108.800 0.097 0.000 2.422 87 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 87 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 87 G C 1.089 176.041 174.900 0.086 0.000 1.140 87 G CA 0.271 45.414 45.100 0.072 0.000 0.775 87 G HN 0.321 nan 8.290 nan 0.000 0.545 88 E N -0.330 119.945 120.200 0.124 0.000 2.358 88 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 88 E C 1.380 178.051 176.600 0.119 0.000 1.010 88 E CA 0.177 56.655 56.400 0.131 0.000 0.856 88 E CB 0.002 29.816 29.700 0.190 0.000 0.795 88 E HN 0.374 nan 8.360 nan 0.000 0.504 89 G N 2.159 111.035 108.800 0.126 0.000 2.470 89 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.286 89 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.286 89 G C -0.477 174.494 174.900 0.119 0.000 1.115 89 G CA -0.136 45.029 45.100 0.108 0.000 1.122 89 G HN -0.090 nan 8.290 nan 0.000 0.522 90 K N 0.189 120.682 120.400 0.155 0.000 2.316 90 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 90 K C 0.156 176.841 176.600 0.142 0.000 0.934 90 K CA -0.996 55.384 56.287 0.154 0.000 0.802 90 K CB 2.227 34.849 32.500 0.203 0.000 1.171 90 K HN 0.319 nan 8.250 nan 0.000 0.426 91 K N 3.596 124.058 120.400 0.104 0.000 2.349 91 K HA 0.259 4.579 4.320 -0.000 0.000 0.288 91 K C -0.588 176.076 176.600 0.108 0.000 1.058 91 K CA -0.124 56.219 56.287 0.094 0.000 0.953 91 K CB 0.253 32.792 32.500 0.065 0.000 0.997 91 K HN 0.423 nan 8.250 nan 0.000 0.477 92 L N 2.498 123.801 121.223 0.133 0.000 2.341 92 L HA 0.811 5.151 4.340 -0.000 0.000 0.267 92 L C -0.567 176.381 176.870 0.130 0.000 1.009 92 L CA -1.174 53.758 54.840 0.152 0.000 0.819 92 L CB 2.049 44.236 42.059 0.213 0.000 1.323 92 L HN 0.634 nan 8.230 nan 0.000 0.425 93 A N 1.106 124.004 122.820 0.129 0.000 2.539 93 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 93 A C -1.351 176.292 177.584 0.099 0.000 1.073 93 A CA -0.490 51.614 52.037 0.112 0.000 0.700 93 A CB 2.041 21.123 19.000 0.135 0.000 1.296 93 A HN 0.770 nan 8.150 nan 0.000 0.405 94 E N 1.291 121.524 120.200 0.054 0.000 2.158 94 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 94 E C -1.174 175.437 176.600 0.017 0.000 0.911 94 E CA -0.572 55.847 56.400 0.032 0.000 0.767 94 E CB 1.524 31.223 29.700 -0.002 0.000 1.120 94 E HN 0.467 nan 8.360 nan 0.000 0.405 95 V N 4.511 124.435 119.914 0.016 0.000 2.530 95 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 95 V C -0.024 176.063 176.094 -0.011 0.000 1.048 95 V CA -0.481 61.825 62.300 0.010 0.000 0.997 95 V CB 1.012 32.844 31.823 0.014 0.000 0.987 95 V HN 0.588 nan 8.190 nan 0.000 0.477 96 V N 3.963 123.880 119.914 0.004 0.000 3.147 96 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 96 V C -0.444 175.630 176.094 -0.035 0.000 1.209 96 V CA -0.467 61.825 62.300 -0.012 0.000 1.023 96 V CB 2.282 34.119 31.823 0.023 0.000 1.059 96 V HN 0.975 nan 8.190 nan 0.000 0.435 97 Q N 2.019 121.740 119.800 -0.132 0.000 2.468 97 Q HA -0.236 4.104 4.340 -0.000 0.000 0.289 97 Q C -0.625 175.362 176.000 -0.022 0.000 1.299 97 Q CA 0.764 56.458 55.803 -0.183 0.000 0.838 97 Q CB -1.314 27.262 28.738 -0.269 0.000 1.195 97 Q HN 0.662 nan 8.270 nan 0.000 0.456 98 F N 0.832 120.745 119.950 -0.061 0.000 2.444 98 F HA 0.488 5.015 4.527 -0.000 0.000 0.360 98 F C 0.156 175.951 175.800 -0.008 0.000 1.106 98 F CA -0.358 57.633 58.000 -0.015 0.000 1.170 98 F CB 0.590 39.643 39.000 0.088 0.000 1.113 98 F HN 0.177 nan 8.300 nan 0.000 0.521 99 A N 7.472 130.013 122.820 -0.464 0.000 2.572 99 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 99 A C -1.375 175.925 177.584 -0.473 0.000 1.072 99 A CA -0.829 50.908 52.037 -0.500 0.000 0.691 99 A CB 1.548 20.351 19.000 -0.327 0.000 1.291 99 A HN 0.789 nan 8.150 nan 0.000 0.404 100 M N 1.221 120.591 119.600 -0.384 0.000 2.433 100 M HA 0.323 4.803 4.480 -0.000 0.000 0.290 100 M C -1.940 174.288 176.300 -0.120 0.000 1.173 100 M CA -0.558 54.586 55.300 -0.260 0.000 0.905 100 M CB 2.579 35.027 32.600 -0.253 0.000 1.692 100 M HN 0.754 nan 8.290 nan 0.000 0.462 101 D N 1.515 121.885 120.400 -0.051 0.000 2.349 101 D HA 0.203 4.843 4.640 -0.000 0.000 0.232 101 D C 0.882 177.196 176.300 0.024 0.000 1.071 101 D CA -0.011 53.963 54.000 -0.044 0.000 0.832 101 D CB 0.832 41.591 40.800 -0.068 0.000 1.086 101 D HN 0.665 nan 8.370 nan 0.000 0.504 102 H N 1.412 120.484 119.070 0.002 0.000 2.470 102 H HA -0.071 4.485 4.556 -0.000 0.000 0.289 102 H C 1.019 176.339 175.328 -0.013 0.000 1.033 102 H CA 1.318 57.366 56.048 -0.001 0.000 1.331 102 H CB -0.212 29.537 29.762 -0.022 0.000 1.414 102 H HN 0.341 nan 8.280 nan 0.000 0.545 103 T N -0.200 114.138 114.554 -0.360 0.000 3.035 103 T HA 0.130 4.480 4.350 -0.000 0.000 0.268 103 T C 1.085 175.726 174.700 -0.099 0.000 1.109 103 T CA 0.479 62.455 62.100 -0.207 0.000 1.119 103 T CB -0.276 68.434 68.868 -0.263 0.000 0.900 103 T HN 0.265 nan 8.240 nan 0.000 0.503 115 P HA -0.020 nan 4.420 nan 0.000 0.220 115 P C 1.053 178.300 177.300 -0.088 0.000 1.148 115 P CA 0.766 63.647 63.100 -0.367 0.000 0.803 115 P CB -0.131 30.968 31.700 -1.002 0.000 0.782 116 F N -0.781 119.223 119.950 0.090 0.000 2.748 116 F HA 0.175 4.702 4.527 -0.000 0.000 0.299 116 F C 1.446 177.332 175.800 0.143 0.000 1.154 116 F CA 0.196 58.341 58.000 0.242 0.000 1.446 116 F CB -1.498 37.647 39.000 0.241 0.000 1.112 116 F HN -0.087 nan 8.300 nan 0.000 0.584 117 E N 0.787 120.987 120.200 -0.000 0.000 2.481 117 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 117 E C 1.514 178.132 176.600 0.031 0.000 1.047 117 E CA 0.422 56.862 56.400 0.068 0.000 0.867 117 E CB 0.030 29.727 29.700 -0.004 0.000 0.858 117 E HN 0.467 nan 8.360 nan 0.000 0.513 118 A N 0.511 123.301 122.820 -0.050 0.000 2.577 118 A HA 0.468 4.788 4.320 -0.000 0.000 0.280 118 A C 1.725 179.076 177.584 -0.389 0.000 1.331 118 A CA 0.388 52.273 52.037 -0.253 0.000 0.935 118 A CB -0.148 18.639 19.000 -0.354 0.000 1.082 118 A HN 0.232 nan 8.150 nan 0.000 0.525 119 A N 0.266 123.053 122.820 -0.056 0.000 1.892 119 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 119 A C 2.420 179.997 177.584 -0.012 0.000 1.188 119 A CA 2.417 54.497 52.037 0.072 0.000 0.631 119 A CB -0.851 18.233 19.000 0.140 0.000 0.822 119 A HN 0.525 nan 8.150 nan 0.000 0.447 120 S N -0.030 115.640 115.700 -0.050 0.000 2.370 120 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 120 S C 1.820 176.338 174.600 -0.137 0.000 1.033 120 S CA 1.499 59.662 58.200 -0.062 0.000 1.011 120 S CB -0.509 62.673 63.200 -0.031 0.000 0.852 120 S HN 0.494 nan 8.310 nan 0.000 0.457 121 L N -0.024 121.059 121.223 -0.233 0.000 2.046 121 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 121 L C 2.196 178.934 176.870 -0.220 0.000 1.077 121 L CA 1.459 56.130 54.840 -0.282 0.000 0.747 121 L CB -0.562 41.277 42.059 -0.366 0.000 0.896 121 L HN 0.327 nan 8.230 nan 0.000 0.432 122 F N -0.200 119.670 119.950 -0.133 0.000 2.186 122 F HA -0.195 4.332 4.527 0.000 0.000 0.299 122 F C 2.623 178.332 175.800 -0.152 0.000 1.090 122 F CA 1.113 59.039 58.000 -0.123 0.000 1.307 122 F CB -0.527 38.440 39.000 -0.056 0.000 1.019 122 F HN 0.095 nan 8.300 nan 0.000 0.489 123 T N -0.110 114.457 114.554 0.023 0.000 2.821 123 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 123 T C 1.746 176.348 174.700 -0.163 0.000 1.046 123 T CA 1.156 63.208 62.100 -0.080 0.000 1.139 123 T CB -0.303 68.530 68.868 -0.060 0.000 0.871 123 T HN 0.153 nan 8.240 nan 0.000 0.454 124 M N 1.080 120.525 119.600 -0.259 0.000 2.117 124 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 124 M C 2.161 178.138 176.300 -0.538 0.000 1.065 124 M CA 1.218 56.210 55.300 -0.513 0.000 1.114 124 M CB -0.449 31.649 32.600 -0.836 0.000 1.361 124 M HN 0.049 nan 8.290 nan 0.000 0.408 125 V N 0.004 119.723 119.914 -0.326 0.000 2.343 125 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 125 V C 2.268 178.373 176.094 0.018 0.000 1.051 125 V CA 1.709 63.996 62.300 -0.022 0.000 1.036 125 V CB -0.858 31.032 31.823 0.111 0.000 0.654 125 V HN 0.546 nan 8.190 nan 0.000 0.451 126 L N 0.780 121.951 121.223 -0.087 0.000 2.005 126 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 126 L C 2.734 179.507 176.870 -0.162 0.000 1.072 126 L CA 2.825 57.553 54.840 -0.187 0.000 0.744 126 L CB -1.094 40.747 42.059 -0.363 0.000 0.895 126 L HN 0.558 nan 8.230 nan 0.000 0.433 127 T N -2.885 111.587 114.554 -0.136 0.000 2.759 127 T HA -0.305 4.045 4.350 -0.000 0.000 0.269 127 T C 1.868 176.540 174.700 -0.045 0.000 1.042 127 T CA 1.699 63.740 62.100 -0.098 0.000 1.140 127 T CB -1.163 67.655 68.868 -0.084 0.000 0.864 127 T HN 0.484 nan 8.240 nan 0.000 0.455 128 Y N 2.576 122.820 120.300 -0.093 0.000 2.097 128 Y HA -0.003 4.547 4.550 -0.000 0.000 0.282 128 Y C 2.807 178.678 175.900 -0.048 0.000 1.152 128 Y CA 1.291 59.383 58.100 -0.012 0.000 1.136 128 Y CB -0.857 37.686 38.460 0.139 0.000 0.975 128 Y HN 0.265 nan 8.280 nan 0.000 0.498 129 A N -0.218 122.657 122.820 0.091 0.000 2.019 129 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 129 A C 2.186 179.677 177.584 -0.155 0.000 1.164 129 A CA 1.713 53.738 52.037 -0.021 0.000 0.644 129 A CB -0.975 18.027 19.000 0.003 0.000 0.805 129 A HN 0.585 nan 8.150 nan 0.000 0.449 130 L N -1.299 119.821 121.223 -0.171 0.000 2.209 130 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 130 L C 2.453 179.148 176.870 -0.293 0.000 1.094 130 L CA 0.918 55.654 54.840 -0.174 0.000 0.790 130 L CB -0.211 41.779 42.059 -0.115 0.000 0.932 130 L HN 0.420 nan 8.230 nan 0.000 0.447 131 E N -0.727 119.266 120.200 -0.345 0.000 2.140 131 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 131 E C 1.840 178.037 176.600 -0.672 0.000 0.973 131 E CA 1.208 57.333 56.400 -0.459 0.000 0.829 131 E CB 0.147 29.673 29.700 -0.291 0.000 0.781 131 E HN 0.375 nan 8.360 nan 0.000 0.466 132 T N 0.126 114.344 114.554 -0.560 0.000 3.072 132 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 132 T C -0.015 174.524 174.700 -0.268 0.000 1.127 132 T CA 0.437 62.270 62.100 -0.445 0.000 1.107 132 T CB -0.067 68.487 68.868 -0.523 0.000 0.910 132 T HN 0.237 nan 8.240 nan 0.000 0.513 133 H N -0.692 118.296 119.070 -0.137 0.000 2.839 133 H HA -0.109 4.447 4.556 0.000 0.000 0.298 133 H C -0.020 175.241 175.328 -0.111 0.000 1.224 133 H CA 0.188 56.167 56.048 -0.115 0.000 1.144 133 H CB -2.469 27.240 29.762 -0.088 0.000 1.372 133 H HN 0.421 nan 8.280 nan 0.000 0.408 134 I N 1.693 122.234 120.570 -0.050 0.000 2.533 134 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 134 I C 1.726 177.760 176.117 -0.139 0.000 1.109 134 I CA 0.270 61.543 61.300 -0.046 0.000 1.412 134 I CB 0.618 38.612 38.000 -0.010 0.000 1.396 134 I HN 0.117 nan 8.210 nan 0.000 0.543 135 D N 5.010 125.322 120.400 -0.147 0.000 2.084 135 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 135 D C -0.141 175.847 176.300 -0.521 0.000 0.981 135 D CA 1.884 55.670 54.000 -0.355 0.000 0.841 135 D CB 0.074 40.774 40.800 -0.166 0.000 0.997 135 D HN 0.371 nan 8.370 nan 0.000 0.454 136 Y N 0.313 120.490 120.300 -0.205 0.000 2.345 136 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 136 Y C -0.246 175.609 175.900 -0.074 0.000 0.959 136 Y CA -0.972 56.987 58.100 -0.235 0.000 1.204 136 Y CB 1.432 39.527 38.460 -0.607 0.000 1.135 136 Y HN -0.147 nan 8.280 nan 0.000 0.477 137 L N 4.702 125.982 121.223 0.095 0.000 2.283 137 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 137 L C -0.501 176.536 176.870 0.279 0.000 1.073 137 L CA -0.219 54.715 54.840 0.156 0.000 0.822 137 L CB -0.452 41.678 42.059 0.119 0.000 1.186 137 L HN 0.739 nan 8.230 nan 0.000 0.436 138 C N 4.853 124.286 119.300 0.223 0.000 2.335 138 C HA 0.669 5.129 4.460 -0.000 0.000 0.363 138 C C 0.268 175.297 174.990 0.066 0.000 1.198 138 C CA -1.007 58.129 59.018 0.196 0.000 2.279 138 C CB 1.102 28.951 27.740 0.181 0.000 2.334 138 C HN 0.720 nan 8.230 nan 0.000 0.559 139 I N 1.063 121.608 120.570 -0.040 0.000 2.722 139 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 139 I C -0.929 175.044 176.117 -0.241 0.000 1.267 139 I CA 0.162 61.329 61.300 -0.222 0.000 1.036 139 I CB 2.236 39.922 38.000 -0.523 0.000 1.281 139 I HN 0.726 nan 8.210 nan 0.000 0.423 140 S N 7.161 122.708 115.700 -0.256 0.000 2.605 140 S HA 0.795 5.265 4.470 -0.000 0.000 0.308 140 S C -0.618 173.791 174.600 -0.320 0.000 1.113 140 S CA -0.627 57.406 58.200 -0.279 0.000 1.049 140 S CB 1.411 64.411 63.200 -0.333 0.000 1.001 140 S HN 0.485 nan 8.310 nan 0.000 0.480 141 I N -0.555 119.853 120.570 -0.271 0.000 3.074 141 I HA 0.588 4.758 4.170 -0.000 0.000 0.310 141 I C -0.499 175.524 176.117 -0.157 0.000 1.153 141 I CA -1.111 60.049 61.300 -0.234 0.000 0.993 141 I CB 1.396 39.279 38.000 -0.195 0.000 1.237 141 I HN 0.391 nan 8.210 nan 0.000 0.443 142 N N 3.105 121.707 118.700 -0.164 0.000 2.497 142 N HA 0.203 4.943 4.740 -0.000 0.000 0.268 142 N C -1.812 173.746 175.510 0.080 0.000 1.171 142 N CA -1.307 51.704 53.050 -0.065 0.000 0.948 142 N CB 1.411 39.855 38.487 -0.072 0.000 1.069 142 N HN 0.427 nan 8.380 nan 0.000 0.460 143 P HA -0.225 nan 4.420 nan 0.000 0.218 143 P C 0.924 178.322 177.300 0.163 0.000 1.147 143 P CA 1.855 65.025 63.100 0.116 0.000 0.827 143 P CB 0.144 31.901 31.700 0.094 0.000 0.778 144 K N -1.911 118.611 120.400 0.204 0.000 2.288 144 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 144 K C 1.224 177.984 176.600 0.267 0.000 1.048 144 K CA 1.323 57.743 56.287 0.221 0.000 0.956 144 K CB -0.716 31.918 32.500 0.224 0.000 0.746 144 K HN 0.210 nan 8.250 nan 0.000 0.461 145 H N 0.607 119.767 119.070 0.151 0.000 2.553 145 H HA 0.066 4.622 4.556 -0.000 0.000 0.265 145 H C 0.974 176.478 175.328 0.292 0.000 0.964 145 H CA 0.510 56.687 56.048 0.215 0.000 1.156 145 H CB 0.187 30.160 29.762 0.351 0.000 1.411 145 H HN 0.430 nan 8.280 nan 0.000 0.558 146 D N -0.446 120.151 120.400 0.328 0.000 2.149 146 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 146 D C 2.259 178.689 176.300 0.217 0.000 0.990 146 D CA 1.734 55.888 54.000 0.257 0.000 0.839 146 D CB 0.054 40.953 40.800 0.163 0.000 0.948 146 D HN 0.261 nan 8.370 nan 0.000 0.460 147 T N -1.818 112.843 114.554 0.178 0.000 2.995 147 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 147 T C 1.545 176.324 174.700 0.131 0.000 1.091 147 T CA 0.721 62.901 62.100 0.135 0.000 1.128 147 T CB -0.571 68.363 68.868 0.110 0.000 0.891 147 T HN 0.236 nan 8.240 nan 0.000 0.492 148 F N 0.535 120.464 119.950 -0.035 0.000 2.098 148 F HA 0.080 4.607 4.527 -0.000 0.000 0.294 148 F C 1.620 177.316 175.800 -0.174 0.000 1.107 148 F CA 1.100 59.004 58.000 -0.160 0.000 1.234 148 F CB -0.439 38.346 39.000 -0.358 0.000 1.002 148 F HN 0.221 nan 8.300 nan 0.000 0.472 149 Y N 0.521 120.860 120.300 0.064 0.000 2.421 149 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 149 Y C 2.767 178.703 175.900 0.059 0.000 1.136 149 Y CA 1.013 59.081 58.100 -0.053 0.000 1.255 149 Y CB -0.693 37.695 38.460 -0.120 0.000 0.991 149 Y HN 0.151 nan 8.280 nan 0.000 0.552 150 S N -0.084 115.715 115.700 0.165 0.000 2.428 150 S HA -0.130 4.340 4.470 -0.000 0.000 0.230 150 S C 1.784 176.424 174.600 0.068 0.000 1.014 150 S CA 0.871 59.156 58.200 0.142 0.000 0.957 150 S CB -0.726 62.540 63.200 0.111 0.000 0.784 150 S HN 0.456 nan 8.310 nan 0.000 0.499 151 L N 0.703 121.913 121.223 -0.022 0.000 2.156 151 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 151 L C 2.131 178.962 176.870 -0.064 0.000 1.095 151 L CA 0.849 55.654 54.840 -0.060 0.000 0.770 151 L CB -0.576 41.412 42.059 -0.119 0.000 0.914 151 L HN 0.309 nan 8.230 nan 0.000 0.439 152 L N -0.009 121.164 121.223 -0.083 0.000 2.610 152 L HA 0.047 4.387 4.340 -0.000 0.000 0.232 152 L C 1.254 178.149 176.870 0.043 0.000 1.149 152 L CA 0.687 55.521 54.840 -0.010 0.000 0.872 152 L CB -0.522 41.553 42.059 0.027 0.000 0.992 152 L HN 0.555 nan 8.230 nan 0.000 0.447 153 G N -0.413 108.418 108.800 0.051 0.000 2.131 153 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.201 153 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.201 153 G C -0.108 174.735 174.900 -0.096 0.000 1.000 153 G CA -0.670 44.412 45.100 -0.030 0.000 0.680 153 G HN 0.165 nan 8.290 nan 0.000 0.514 154 F N 2.358 122.342 119.950 0.056 0.000 2.375 154 F HA 0.460 4.987 4.527 -0.000 0.000 0.362 154 F C 1.204 177.049 175.800 0.075 0.000 1.129 154 F CA -0.146 57.897 58.000 0.072 0.000 1.154 154 F CB 1.310 40.350 39.000 0.067 0.000 1.205 154 F HN -0.040 nan 8.300 nan 0.000 0.513 155 T N 3.922 118.603 114.554 0.212 0.000 2.901 155 T HA 0.028 4.378 4.350 -0.000 0.000 0.301 155 T C 0.113 174.913 174.700 0.166 0.000 1.012 155 T CA -0.363 61.838 62.100 0.168 0.000 1.135 155 T CB 0.513 69.475 68.868 0.155 0.000 0.936 155 T HN 0.490 nan 8.240 nan 0.000 0.539 156 Q N 1.997 121.860 119.800 0.105 0.000 2.313 156 Q HA 0.212 4.552 4.340 -0.000 0.000 0.266 156 Q C 0.837 176.845 176.000 0.013 0.000 0.989 156 Q CA 0.015 55.847 55.803 0.048 0.000 0.890 156 Q CB 0.403 29.160 28.738 0.031 0.000 1.200 156 Q HN 0.765 nan 8.270 nan 0.000 0.396 157 I N -0.356 120.183 120.570 -0.053 0.000 4.471 157 I HA 0.451 4.621 4.170 -0.000 0.000 0.326 157 I C 0.641 176.651 176.117 -0.179 0.000 1.300 157 I CA -0.341 60.891 61.300 -0.114 0.000 1.237 157 I CB 0.990 38.920 38.000 -0.115 0.000 1.195 157 I HN 0.416 nan 8.210 nan 0.000 0.427 158 G N 1.272 109.924 108.800 -0.247 0.000 2.563 158 G HA2 0.764 4.724 3.960 -0.000 0.000 0.302 158 G HA3 0.764 4.724 3.960 -0.000 0.000 0.302 158 G C -0.844 174.031 174.900 -0.043 0.000 1.301 158 G CA -0.314 44.663 45.100 -0.204 0.000 0.965 158 G HN 0.326 nan 8.290 nan 0.000 0.480 159 A N 0.464 123.367 122.820 0.137 0.000 2.327 159 A HA 0.551 4.871 4.320 -0.000 0.000 0.255 159 A C 0.316 178.016 177.584 0.192 0.000 1.099 159 A CA -0.460 51.654 52.037 0.129 0.000 0.801 159 A CB 0.543 19.608 19.000 0.107 0.000 1.062 159 A HN 1.403 nan 8.150 nan 0.000 0.496 160 L N 1.075 122.374 121.223 0.126 0.000 2.638 160 L HA 0.198 4.538 4.340 -0.000 0.000 0.273 160 L C 0.138 177.085 176.870 0.128 0.000 1.147 160 L CA 1.053 55.968 54.840 0.125 0.000 0.941 160 L CB -1.074 41.038 42.059 0.087 0.000 1.251 160 L HN 0.616 nan 8.230 nan 0.000 0.479 161 K N 3.429 123.916 120.400 0.146 0.000 2.346 161 K HA 0.349 4.669 4.320 -0.000 0.000 0.238 161 K C -0.925 175.733 176.600 0.096 0.000 1.039 161 K CA -1.055 55.280 56.287 0.081 0.000 0.861 161 K CB 1.496 33.968 32.500 -0.047 0.000 1.278 161 K HN 0.544 nan 8.250 nan 0.000 0.460 162 H N 1.317 120.391 119.070 0.007 0.000 2.604 162 H HA 0.086 4.642 4.556 0.000 0.000 0.306 162 H C -1.259 174.109 175.328 0.067 0.000 1.075 162 H CA -0.141 55.926 56.048 0.033 0.000 1.357 162 H CB 0.428 30.197 29.762 0.012 0.000 1.426 162 H HN 0.413 nan 8.280 nan 0.000 0.470 163 Y N 4.640 124.588 120.300 -0.587 0.000 2.504 163 Y HA 0.178 4.728 4.550 -0.000 0.000 0.351 163 Y C 1.266 176.827 175.900 -0.566 0.000 0.988 163 Y CA -0.138 57.697 58.100 -0.441 0.000 1.239 163 Y CB 0.827 39.116 38.460 -0.286 0.000 1.128 163 Y HN 0.878 nan 8.280 nan 0.000 0.525 164 G N 2.520 111.074 108.800 -0.409 0.000 2.534 164 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 164 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 164 G C 1.330 176.063 174.900 -0.278 0.000 1.128 164 G CA 1.030 46.022 45.100 -0.182 0.000 0.784 164 G HN 0.644 nan 8.290 nan 0.000 0.542 165 T N -0.201 113.996 114.554 -0.595 0.000 2.857 165 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 165 T C 2.039 176.626 174.700 -0.188 0.000 1.048 165 T CA 0.956 62.758 62.100 -0.496 0.000 1.139 165 T CB 0.122 68.458 68.868 -0.887 0.000 0.874 165 T HN 0.067 nan 8.240 nan 0.000 0.455 166 V N 1.049 120.884 119.914 -0.131 0.000 3.605 166 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 166 V C 0.410 176.506 176.094 0.004 0.000 1.386 166 V CA 0.154 62.476 62.300 0.036 0.000 1.053 166 V CB -0.459 31.410 31.823 0.076 0.000 0.857 166 V HN 0.550 nan 8.190 nan 0.000 0.436 167 N N 0.858 119.527 118.700 -0.051 0.000 2.738 167 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 167 N C -0.515 175.050 175.510 0.091 0.000 1.047 167 N CA 0.967 54.052 53.050 0.059 0.000 0.707 167 N CB -1.026 37.542 38.487 0.135 0.000 0.937 167 N HN 0.812 nan 8.380 nan 0.000 0.545 168 A N -0.893 121.886 122.820 -0.069 0.000 2.609 168 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 168 A C -2.904 174.644 177.584 -0.060 0.000 1.096 168 A CA -1.139 50.907 52.037 0.016 0.000 0.684 168 A CB 1.308 20.325 19.000 0.028 0.000 1.282 168 A HN 0.058 nan 8.150 nan 0.000 0.412 169 P HA 0.467 nan 4.420 nan 0.000 0.271 169 P C -0.560 176.725 177.300 -0.026 0.000 1.216 169 P CA 0.256 63.379 63.100 0.037 0.000 0.776 169 P CB 1.097 32.843 31.700 0.076 0.000 0.881 170 A N 3.144 125.964 122.820 -0.000 0.000 2.435 170 A HA 0.767 5.087 4.320 -0.000 0.000 0.304 170 A C -1.094 176.547 177.584 0.095 0.000 1.064 170 A CA -0.683 51.337 52.037 -0.027 0.000 0.727 170 A CB 1.024 19.949 19.000 -0.126 0.000 1.284 170 A HN 0.495 nan 8.150 nan 0.000 0.415 171 I N 1.118 121.702 120.570 0.024 0.000 2.545 171 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 171 I C 0.227 176.235 176.117 -0.181 0.000 1.040 171 I CA -0.650 60.649 61.300 -0.003 0.000 1.068 171 I CB 2.081 40.084 38.000 0.004 0.000 1.251 171 I HN 0.793 nan 8.210 nan 0.000 0.424 172 A N 7.632 130.200 122.820 -0.421 0.000 2.260 172 A HA 0.735 5.055 4.320 -0.000 0.000 0.308 172 A C -0.484 176.938 177.584 -0.269 0.000 1.254 172 A CA -0.493 51.185 52.037 -0.598 0.000 0.874 172 A CB 0.473 18.691 19.000 -1.302 0.000 1.153 172 A HN 0.692 nan 8.150 nan 0.000 0.527 173 R N 0.976 121.383 120.500 -0.156 0.000 2.750 173 R HA 0.773 5.113 4.340 -0.000 0.000 0.281 173 R C -0.949 175.483 176.300 0.221 0.000 0.972 173 R CA -0.581 55.543 56.100 0.041 0.000 0.912 173 R CB 2.550 32.863 30.300 0.021 0.000 1.187 173 R HN 0.846 nan 8.270 nan 0.000 0.464 174 A N 2.292 125.349 122.820 0.394 0.000 2.486 174 A HA 0.592 4.912 4.320 -0.000 0.000 0.300 174 A C -1.662 176.121 177.584 0.331 0.000 1.048 174 A CA -0.667 51.648 52.037 0.464 0.000 0.696 174 A CB 1.724 21.015 19.000 0.486 0.000 1.278 174 A HN 0.565 nan 8.150 nan 0.000 0.405 175 L N 1.380 122.646 121.223 0.073 0.000 2.346 175 L HA 0.676 5.016 4.340 -0.000 0.000 0.276 175 L C -1.147 175.678 176.870 -0.075 0.000 1.006 175 L CA -0.493 54.205 54.840 -0.237 0.000 0.817 175 L CB 1.483 42.975 42.059 -0.945 0.000 1.272 175 L HN 0.678 nan 8.230 nan 0.000 0.421 176 Y N 5.140 125.294 120.300 -0.243 0.000 2.627 176 Y HA 0.281 4.831 4.550 0.000 0.000 0.347 176 Y C 0.877 176.587 175.900 -0.317 0.000 1.099 176 Y CA -0.205 57.570 58.100 -0.541 0.000 1.408 176 Y CB 0.266 38.404 38.460 -0.537 0.000 1.247 176 Y HN 0.607 nan 8.280 nan 0.000 0.506 177 V N 7.206 126.822 119.914 -0.497 0.000 2.250 177 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 177 V C -0.431 175.513 176.094 -0.249 0.000 1.060 177 V CA 2.159 64.282 62.300 -0.295 0.000 1.030 177 V CB -1.747 29.926 31.823 -0.250 0.000 0.643 177 V HN 0.552 nan 8.190 nan 0.000 0.445 178 P HA -0.195 nan 4.420 nan 0.000 0.217 178 P C 0.618 177.791 177.300 -0.211 0.000 1.158 178 P CA 1.820 64.677 63.100 -0.405 0.000 0.887 178 P CB -0.138 31.158 31.700 -0.673 0.000 0.792 179 E N -0.810 119.272 120.200 -0.196 0.000 3.312 179 E HA 0.067 4.417 4.350 -0.000 0.000 0.215 179 E C 0.798 177.334 176.600 -0.108 0.000 1.160 179 E CA -0.536 55.790 56.400 -0.124 0.000 1.267 179 E CB -0.633 29.052 29.700 -0.025 0.000 1.361 179 E HN 0.458 nan 8.360 nan 0.000 0.433 180 W N 1.868 123.076 121.300 -0.154 0.000 2.519 180 W HA -0.063 4.597 4.660 -0.000 0.000 0.266 180 W C 0.934 177.380 176.519 -0.121 0.000 1.253 180 W CA 0.126 57.374 57.345 -0.161 0.000 1.274 180 W CB -0.438 28.911 29.460 -0.185 0.000 1.114 180 W HN 0.152 nan 8.180 nan 0.000 0.596 181 R N 1.551 121.541 120.500 -0.851 0.000 2.119 181 R HA -0.070 4.270 4.340 -0.000 0.000 0.222 181 R C 2.272 178.358 176.300 -0.358 0.000 1.088 181 R CA 1.654 57.271 56.100 -0.805 0.000 0.984 181 R CB -0.928 28.770 30.300 -1.003 0.000 0.884 181 R HN 0.164 nan 8.270 nan 0.000 0.447 182 S N 0.360 115.901 115.700 -0.265 0.000 2.593 182 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 182 S C 1.509 176.049 174.600 -0.099 0.000 0.966 182 S CA 0.031 58.135 58.200 -0.160 0.000 0.914 182 S CB 0.259 63.382 63.200 -0.127 0.000 0.776 182 S HN 0.302 nan 8.310 nan 0.000 0.523 183 Q N 0.311 120.062 119.800 -0.081 0.000 2.402 183 Q HA 0.185 4.525 4.340 -0.000 0.000 0.231 183 Q C 0.453 176.434 176.000 -0.032 0.000 0.888 183 Q CA 0.423 56.203 55.803 -0.040 0.000 0.938 183 Q CB 0.447 29.170 28.738 -0.024 0.000 1.086 183 Q HN 0.501 nan 8.270 nan 0.000 0.543 184 T N 0.036 114.573 114.554 -0.029 0.000 2.907 184 T HA 0.345 4.695 4.350 -0.000 0.000 0.284 184 T C 1.121 175.791 174.700 -0.050 0.000 1.004 184 T CA -0.344 61.749 62.100 -0.011 0.000 1.063 184 T CB 0.907 69.804 68.868 0.049 0.000 0.992 184 T HN 0.059 nan 8.240 nan 0.000 0.483 185 L N 4.019 125.214 121.223 -0.046 0.000 2.201 185 L HA 0.050 4.390 4.340 -0.000 0.000 0.212 185 L C 2.251 179.027 176.870 -0.156 0.000 1.105 185 L CA 0.960 55.740 54.840 -0.100 0.000 0.775 185 L CB -0.253 41.779 42.059 -0.045 0.000 0.913 185 L HN 0.668 nan 8.230 nan 0.000 0.440 186 L N -0.567 120.653 121.223 -0.004 0.000 2.456 186 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 186 L C 2.431 179.339 176.870 0.063 0.000 1.148 186 L CA 0.494 55.415 54.840 0.136 0.000 0.825 186 L CB -0.678 41.492 42.059 0.184 0.000 0.937 186 L HN 0.217 nan 8.230 nan 0.000 0.450 187 A N -0.250 122.533 122.820 -0.062 0.000 2.208 187 A HA -0.121 4.199 4.320 -0.000 0.000 0.209 187 A C 2.178 179.651 177.584 -0.185 0.000 1.161 187 A CA 0.577 52.557 52.037 -0.094 0.000 0.782 187 A CB -0.139 18.766 19.000 -0.159 0.000 0.816 187 A HN 0.390 nan 8.150 nan 0.000 0.477 188 Q N -0.478 119.104 119.800 -0.363 0.000 2.297 188 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 188 Q C 0.603 176.365 176.000 -0.396 0.000 0.962 188 Q CA 1.453 56.988 55.803 -0.446 0.000 0.879 188 Q CB -0.615 27.757 28.738 -0.610 0.000 0.947 188 Q HN 0.654 nan 8.270 nan 0.000 0.462 189 F N 0.996 120.937 119.950 -0.016 0.000 2.693 189 F HA 0.274 4.801 4.527 0.000 0.000 0.303 189 F C 0.104 175.901 175.800 -0.005 0.000 1.143 189 F CA -0.492 57.502 58.000 -0.009 0.000 1.389 189 F CB -0.021 38.977 39.000 -0.004 0.000 1.060 189 F HN 0.035 nan 8.300 nan 0.000 0.535 190 M N -0.069 119.580 119.600 0.082 0.000 2.271 190 M HA 0.381 4.861 4.480 -0.000 0.000 0.285 190 M C -1.330 174.967 176.300 -0.006 0.000 1.059 190 M CA -1.008 54.323 55.300 0.051 0.000 0.940 190 M CB 2.004 34.641 32.600 0.061 0.000 1.636 190 M HN -0.095 nan 8.290 nan 0.000 0.460 191 D N 0.000 120.399 120.400 -0.002 0.000 6.856 191 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 191 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 191 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 191 D HN 0.000 nan 8.370 nan 0.000 0.683