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 3m9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLINARLIAF EDQWVPALNA PLKQAILADS QDAQLAAAMT YSVLAGGKRL DATA SEQUENCE RPLLTVATMQ SLGVTFVPER HWRPVMALEL LHTYSLIHDD LPAMDNDALR DATA SEQUENCE RGEPTNHVKF GAGMATLAGD GLLTLAFQWL TATDLPATMQ AALVQALATA DATA SEQUENCE AGPSGMVAGQ AKDIQSEHVN LPLSQLRVLH KEKTGALLHY AVQAGLILGQ DATA SEQUENCE APEAQWPAYL QFADAFGLAF QIYDDILDVV SSXXXXXXXX XXXXDEAKNT DATA SEQUENCE YPGKLGLIGA NQALIDTIHS GQAALQGLPT STQRDDLAAF FSYFDTERVN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.215 58.200 0.024 0.000 1.107 1 S CB 0.000 63.216 63.200 0.026 0.000 0.593 2 L N 1.745 122.971 121.223 0.005 0.000 2.344 2 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 2 L C 0.245 177.098 176.870 -0.028 0.000 1.035 2 L CA -1.092 53.745 54.840 -0.005 0.000 0.807 2 L CB 1.215 43.271 42.059 -0.006 0.000 1.237 2 L HN 0.801 nan 8.230 nan 0.000 0.442 3 I N 2.130 122.674 120.570 -0.044 0.000 2.588 3 I HA 0.027 4.197 4.170 -0.000 0.000 0.283 3 I C 0.418 176.479 176.117 -0.093 0.000 1.119 3 I CA 0.010 61.252 61.300 -0.096 0.000 1.419 3 I CB 0.542 38.479 38.000 -0.106 0.000 1.394 3 I HN 0.641 nan 8.210 nan 0.000 0.562 4 N N 5.470 124.097 118.700 -0.123 0.000 2.513 4 N HA 0.080 4.820 4.740 -0.000 0.000 0.268 4 N C 0.721 176.175 175.510 -0.093 0.000 1.180 4 N CA 0.597 53.592 53.050 -0.091 0.000 0.948 4 N CB 1.718 40.152 38.487 -0.089 0.000 1.083 4 N HN 0.833 nan 8.380 nan 0.000 0.455 5 A N 5.209 127.996 122.820 -0.055 0.000 1.978 5 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 5 A C 2.119 179.683 177.584 -0.035 0.000 1.170 5 A CA 1.263 53.276 52.037 -0.041 0.000 0.636 5 A CB -0.244 18.742 19.000 -0.023 0.000 0.810 5 A HN 0.846 nan 8.150 nan 0.000 0.448 6 R N -1.364 119.117 120.500 -0.032 0.000 2.103 6 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 6 R C 2.104 178.394 176.300 -0.018 0.000 1.142 6 R CA 1.620 57.715 56.100 -0.008 0.000 0.960 6 R CB -0.527 29.763 30.300 -0.015 0.000 0.858 6 R HN 0.517 nan 8.270 nan 0.000 0.439 7 L N 0.908 122.054 121.223 -0.129 0.000 2.072 7 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 7 L C 1.953 178.730 176.870 -0.156 0.000 1.079 7 L CA 1.456 56.136 54.840 -0.265 0.000 0.752 7 L CB -0.237 41.500 42.059 -0.537 0.000 0.906 7 L HN 0.120 nan 8.230 nan 0.000 0.436 8 I N -0.159 120.338 120.570 -0.121 0.000 2.151 8 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 8 I C 2.581 178.696 176.117 -0.003 0.000 1.080 8 I CA 1.377 62.644 61.300 -0.055 0.000 1.339 8 I CB -0.696 37.276 38.000 -0.046 0.000 1.039 8 I HN 0.382 nan 8.210 nan 0.000 0.409 9 A N 0.425 123.254 122.820 0.015 0.000 1.902 9 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 9 A C 2.243 179.866 177.584 0.065 0.000 1.181 9 A CA 1.415 53.468 52.037 0.027 0.000 0.623 9 A CB -0.989 18.031 19.000 0.033 0.000 0.818 9 A HN 0.427 nan 8.150 nan 0.000 0.443 10 F N 0.745 120.699 119.950 0.008 0.000 2.102 10 F HA -0.186 4.341 4.527 0.000 0.000 0.298 10 F C 2.372 178.267 175.800 0.158 0.000 1.105 10 F CA 2.261 60.336 58.000 0.125 0.000 1.239 10 F CB -0.127 38.929 39.000 0.095 0.000 0.991 10 F HN 0.460 nan 8.300 nan 0.000 0.474 11 E N -0.238 120.100 120.200 0.231 0.000 2.106 11 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 11 E C 1.692 178.323 176.600 0.053 0.000 0.984 11 E CA 1.597 58.099 56.400 0.171 0.000 0.806 11 E CB -0.279 29.501 29.700 0.134 0.000 0.750 11 E HN 0.364 nan 8.360 nan 0.000 0.458 12 D N 0.476 120.876 120.400 -0.000 0.000 2.144 12 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 12 D C 1.885 178.102 176.300 -0.139 0.000 0.984 12 D CA 0.946 54.916 54.000 -0.050 0.000 0.834 12 D CB -0.214 40.556 40.800 -0.050 0.000 0.955 12 D HN 0.353 nan 8.370 nan 0.000 0.465 13 Q N -1.189 118.464 119.800 -0.245 0.000 2.046 13 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 13 Q C 1.718 177.353 176.000 -0.609 0.000 0.975 13 Q CA 1.296 56.794 55.803 -0.509 0.000 0.836 13 Q CB -0.036 28.257 28.738 -0.742 0.000 0.896 13 Q HN 0.351 nan 8.270 nan 0.000 0.428 14 W N -1.075 120.045 121.300 -0.300 0.000 2.640 14 W HA 0.085 4.745 4.660 -0.000 0.000 0.271 14 W C 2.048 178.486 176.519 -0.136 0.000 1.218 14 W CA -0.170 56.992 57.345 -0.304 0.000 1.382 14 W CB 0.114 29.268 29.460 -0.509 0.000 1.067 14 W HN -0.081 nan 8.180 nan 0.000 0.590 15 V N 2.607 122.603 119.914 0.138 0.000 2.255 15 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 15 V C -0.286 175.866 176.094 0.096 0.000 1.051 15 V CA 2.242 64.619 62.300 0.127 0.000 1.018 15 V CB -2.063 29.826 31.823 0.108 0.000 0.641 15 V HN -0.015 nan 8.190 nan 0.000 0.445 16 P HA -0.076 nan 4.420 nan 0.000 0.220 16 P C 1.573 178.893 177.300 0.033 0.000 1.152 16 P CA 1.888 65.003 63.100 0.026 0.000 0.812 16 P CB -0.011 31.677 31.700 -0.020 0.000 0.792 17 A N 0.396 123.216 122.820 0.001 0.000 1.902 17 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 17 A C 2.392 180.101 177.584 0.208 0.000 1.181 17 A CA 1.304 53.357 52.037 0.027 0.000 0.623 17 A CB -1.580 17.354 19.000 -0.109 0.000 0.818 17 A HN 0.125 nan 8.150 nan 0.000 0.443 18 L N -0.509 120.887 121.223 0.289 0.000 2.109 18 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 18 L C 2.206 179.389 176.870 0.522 0.000 1.086 18 L CA 1.006 56.126 54.840 0.466 0.000 0.760 18 L CB -0.511 41.717 42.059 0.281 0.000 0.910 18 L HN 0.335 nan 8.230 nan 0.000 0.437 19 N N 0.212 119.089 118.700 0.296 0.000 2.216 19 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 19 N C 1.916 177.550 175.510 0.208 0.000 1.017 19 N CA 1.253 54.455 53.050 0.254 0.000 0.861 19 N CB -0.225 38.355 38.487 0.155 0.000 0.986 19 N HN 0.248 nan 8.380 nan 0.000 0.428 20 A N 1.577 124.465 122.820 0.113 0.000 1.903 20 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 20 A C -0.319 177.224 177.584 -0.068 0.000 1.191 20 A CA 1.603 53.644 52.037 0.007 0.000 0.638 20 A CB -1.557 17.416 19.000 -0.044 0.000 0.823 20 A HN 0.287 nan 8.150 nan 0.000 0.451 21 P HA 0.161 nan 4.420 nan 0.000 0.255 21 P C 1.176 178.376 177.300 -0.167 0.000 1.248 21 P CA 0.006 62.829 63.100 -0.462 0.000 0.807 21 P CB 0.077 30.982 31.700 -1.326 0.000 1.150 22 L N 0.134 121.493 121.223 0.227 0.000 1.989 22 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 22 L C 2.543 179.611 176.870 0.330 0.000 1.071 22 L CA 1.792 56.927 54.840 0.492 0.000 0.749 22 L CB -0.579 41.748 42.059 0.447 0.000 0.890 22 L HN -0.026 nan 8.230 nan 0.000 0.431 23 K N -0.478 120.038 120.400 0.194 0.000 2.026 23 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 23 K C 2.238 178.919 176.600 0.135 0.000 1.048 23 K CA 1.478 57.857 56.287 0.153 0.000 0.929 23 K CB -0.093 32.472 32.500 0.107 0.000 0.713 23 K HN 0.245 nan 8.250 nan 0.000 0.439 24 Q N -0.147 119.704 119.800 0.084 0.000 2.119 24 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 24 Q C 1.871 177.927 176.000 0.093 0.000 0.972 24 Q CA 1.391 57.227 55.803 0.054 0.000 0.847 24 Q CB -0.042 28.687 28.738 -0.014 0.000 0.903 24 Q HN 0.442 nan 8.270 nan 0.000 0.433 25 A N 0.712 123.615 122.820 0.139 0.000 1.898 25 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 25 A C 1.992 179.830 177.584 0.422 0.000 1.181 25 A CA 0.995 53.177 52.037 0.243 0.000 0.620 25 A CB -0.549 18.621 19.000 0.283 0.000 0.819 25 A HN 0.400 nan 8.150 nan 0.000 0.442 26 I N -0.760 120.075 120.570 0.443 0.000 2.226 26 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 26 I C 2.243 178.479 176.117 0.198 0.000 1.100 26 I CA 0.815 62.313 61.300 0.330 0.000 1.374 26 I CB -0.303 37.835 38.000 0.230 0.000 1.057 26 I HN 0.215 nan 8.210 nan 0.000 0.413 27 L N 0.841 122.159 121.223 0.158 0.000 2.017 27 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 27 L C 2.717 179.649 176.870 0.102 0.000 1.073 27 L CA 2.160 57.064 54.840 0.107 0.000 0.745 27 L CB -1.235 40.875 42.059 0.086 0.000 0.894 27 L HN 0.208 nan 8.230 nan 0.000 0.432 28 A N -1.074 121.815 122.820 0.115 0.000 1.978 28 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 28 A C 1.708 179.363 177.584 0.118 0.000 1.170 28 A CA 1.996 54.093 52.037 0.100 0.000 0.636 28 A CB -0.507 18.547 19.000 0.089 0.000 0.810 28 A HN 0.428 nan 8.150 nan 0.000 0.448 29 D N -0.371 120.131 120.400 0.169 0.000 2.342 29 D HA 0.195 4.835 4.640 -0.000 0.000 0.221 29 D C -0.225 176.142 176.300 0.111 0.000 1.101 29 D CA 0.271 54.377 54.000 0.177 0.000 0.837 29 D CB 0.358 41.347 40.800 0.315 0.000 0.938 29 D HN 0.260 nan 8.370 nan 0.000 0.508 30 S N 0.133 115.884 115.700 0.085 0.000 2.568 30 S HA 0.376 4.846 4.470 -0.000 0.000 0.302 30 S C 0.472 175.096 174.600 0.041 0.000 1.082 30 S CA -0.655 57.575 58.200 0.050 0.000 1.009 30 S CB 2.528 65.751 63.200 0.040 0.000 1.069 30 S HN -0.105 nan 8.310 nan 0.000 0.500 31 Q N 1.298 121.115 119.800 0.028 0.000 2.110 31 Q HA 0.332 4.672 4.340 -0.000 0.000 0.232 31 Q C -1.273 174.738 176.000 0.018 0.000 0.810 31 Q CA 0.020 55.837 55.803 0.024 0.000 1.083 31 Q CB 0.658 29.410 28.738 0.023 0.000 1.193 31 Q HN 0.717 nan 8.270 nan 0.000 0.471 32 D N -1.106 119.303 120.400 0.014 0.000 2.936 32 D HA 0.491 5.131 4.640 -0.000 0.000 0.238 32 D C 0.408 176.713 176.300 0.009 0.000 1.248 32 D CA -0.140 53.866 54.000 0.010 0.000 0.903 32 D CB 1.408 42.210 40.800 0.002 0.000 1.544 32 D HN -0.026 nan 8.370 nan 0.000 0.543 33 A N 3.229 126.060 122.820 0.017 0.000 1.873 33 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 33 A C 1.858 179.453 177.584 0.017 0.000 1.186 33 A CA 1.757 53.809 52.037 0.024 0.000 0.616 33 A CB -0.549 18.471 19.000 0.034 0.000 0.823 33 A HN 0.666 nan 8.150 nan 0.000 0.442 34 Q N -0.970 118.839 119.800 0.015 0.000 2.079 34 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 34 Q C 1.920 177.849 176.000 -0.118 0.000 0.974 34 Q CA 1.497 57.301 55.803 0.003 0.000 0.840 34 Q CB -0.295 28.473 28.738 0.049 0.000 0.898 34 Q HN 0.517 nan 8.270 nan 0.000 0.430 35 L N 0.447 121.617 121.223 -0.088 0.000 2.012 35 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 35 L C 2.185 178.980 176.870 -0.124 0.000 1.073 35 L CA 2.381 57.149 54.840 -0.119 0.000 0.748 35 L CB -1.070 40.953 42.059 -0.060 0.000 0.891 35 L HN 0.282 nan 8.230 nan 0.000 0.431 36 A N -0.501 122.283 122.820 -0.060 0.000 1.883 36 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 36 A C 2.462 180.028 177.584 -0.031 0.000 1.186 36 A CA 2.175 54.198 52.037 -0.024 0.000 0.624 36 A CB -1.308 17.703 19.000 0.018 0.000 0.822 36 A HN 0.621 nan 8.150 nan 0.000 0.444 37 A N -0.291 122.503 122.820 -0.044 0.000 1.902 37 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 37 A C 2.506 179.994 177.584 -0.161 0.000 1.181 37 A CA 2.210 54.245 52.037 -0.004 0.000 0.623 37 A CB -0.996 18.063 19.000 0.098 0.000 0.818 37 A HN 1.084 nan 8.150 nan 0.000 0.443 38 A N -0.550 121.903 122.820 -0.612 0.000 1.873 38 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 38 A C 2.274 179.721 177.584 -0.230 0.000 1.186 38 A CA 1.793 53.268 52.037 -0.937 0.000 0.616 38 A CB -0.531 17.833 19.000 -1.060 0.000 0.823 38 A HN 0.528 nan 8.150 nan 0.000 0.442 39 M N -0.088 119.426 119.600 -0.142 0.000 2.117 39 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 39 M C 2.436 178.752 176.300 0.027 0.000 1.065 39 M CA 2.051 57.326 55.300 -0.041 0.000 1.114 39 M CB -0.735 31.832 32.600 -0.055 0.000 1.361 39 M HN 0.700 nan 8.290 nan 0.000 0.408 40 T N -1.851 112.737 114.554 0.057 0.000 2.857 40 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 40 T C 1.699 176.485 174.700 0.144 0.000 1.048 40 T CA 1.038 63.201 62.100 0.105 0.000 1.139 40 T CB -0.890 68.050 68.868 0.121 0.000 0.874 40 T HN 0.416 nan 8.240 nan 0.000 0.455 41 Y N 2.515 122.864 120.300 0.082 0.000 2.081 41 Y HA -0.182 4.368 4.550 0.000 0.000 0.280 41 Y C 2.687 178.651 175.900 0.106 0.000 1.163 41 Y CA 1.766 59.947 58.100 0.135 0.000 1.135 41 Y CB -0.735 37.886 38.460 0.268 0.000 0.970 41 Y HN 0.240 nan 8.280 nan 0.000 0.498 42 S N -0.798 114.940 115.700 0.063 0.000 2.383 42 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 42 S C 2.115 176.676 174.600 -0.064 0.000 1.026 42 S CA 1.222 59.396 58.200 -0.044 0.000 0.981 42 S CB -0.571 62.672 63.200 0.072 0.000 0.818 42 S HN 0.334 nan 8.310 nan 0.000 0.472 43 V N 1.868 121.777 119.914 -0.008 0.000 2.343 43 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 43 V C 1.601 177.706 176.094 0.018 0.000 1.051 43 V CA 1.380 63.690 62.300 0.018 0.000 1.036 43 V CB -0.570 31.288 31.823 0.058 0.000 0.654 43 V HN 0.435 nan 8.190 nan 0.000 0.451 44 L N 0.481 121.706 121.223 0.004 0.000 2.672 44 L HA 0.246 4.586 4.340 -0.000 0.000 0.236 44 L C 1.853 178.685 176.870 -0.063 0.000 1.186 44 L CA 0.233 55.077 54.840 0.008 0.000 0.977 44 L CB -0.455 41.632 42.059 0.046 0.000 1.203 44 L HN 0.256 nan 8.230 nan 0.000 0.448 45 A N 0.037 122.782 122.820 -0.124 0.000 2.261 45 A HA 0.347 4.667 4.320 -0.000 0.000 0.208 45 A C 1.695 179.240 177.584 -0.065 0.000 1.223 45 A CA 0.631 52.565 52.037 -0.171 0.000 0.833 45 A CB -0.520 18.337 19.000 -0.238 0.000 0.830 45 A HN 0.561 nan 8.150 nan 0.000 0.483 46 G N -1.729 107.061 108.800 -0.016 0.000 2.131 46 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.223 46 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.223 46 G C 0.696 175.618 174.900 0.036 0.000 0.990 46 G CA 0.141 45.250 45.100 0.015 0.000 0.671 46 G HN 1.414 nan 8.290 nan 0.000 0.521 47 G N -0.373 108.455 108.800 0.047 0.000 2.630 47 G HA2 0.397 4.357 3.960 -0.000 0.000 0.236 47 G HA3 0.397 4.357 3.960 -0.000 0.000 0.236 47 G C 0.951 175.895 174.900 0.072 0.000 1.248 47 G CA 0.252 45.398 45.100 0.075 0.000 0.844 47 G HN 0.327 nan 8.290 nan 0.000 0.588 48 K N 0.525 120.964 120.400 0.064 0.000 2.439 48 K HA -0.037 4.283 4.320 -0.000 0.000 0.197 48 K C 0.682 177.307 176.600 0.042 0.000 1.041 48 K CA 0.106 56.413 56.287 0.032 0.000 0.970 48 K CB 0.058 32.539 32.500 -0.032 0.000 0.773 48 K HN 0.420 nan 8.250 nan 0.000 0.479 49 R N -0.047 120.485 120.500 0.053 0.000 3.651 49 R HA -0.178 4.162 4.340 -0.000 0.000 0.292 49 R C 1.097 177.422 176.300 0.042 0.000 1.161 49 R CA 0.438 56.573 56.100 0.058 0.000 0.787 49 R CB -2.655 27.704 30.300 0.098 0.000 1.249 49 R HN 0.282 nan 8.270 nan 0.000 0.476 50 L N 0.752 121.968 121.223 -0.012 0.000 2.042 50 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 50 L C 2.387 179.262 176.870 0.010 0.000 1.076 50 L CA 2.191 57.042 54.840 0.019 0.000 0.749 50 L CB -0.196 41.828 42.059 -0.058 0.000 0.893 50 L HN 0.265 nan 8.230 nan 0.000 0.432 51 R N -0.049 120.389 120.500 -0.103 0.000 2.062 51 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 51 R C -0.365 175.882 176.300 -0.088 0.000 1.136 51 R CA 1.845 57.870 56.100 -0.126 0.000 0.948 51 R CB -1.792 28.405 30.300 -0.172 0.000 0.845 51 R HN 0.442 nan 8.270 nan 0.000 0.430 52 P HA -0.128 nan 4.420 nan 0.000 0.221 52 P C 1.183 178.453 177.300 -0.050 0.000 1.150 52 P CA 1.204 64.273 63.100 -0.052 0.000 0.800 52 P CB 0.012 31.697 31.700 -0.025 0.000 0.787 53 L N -0.932 120.324 121.223 0.055 0.000 2.042 53 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 53 L C 2.796 179.696 176.870 0.049 0.000 1.076 53 L CA 1.277 56.244 54.840 0.213 0.000 0.749 53 L CB -0.952 41.383 42.059 0.461 0.000 0.893 53 L HN -0.087 nan 8.230 nan 0.000 0.432 54 L N -0.906 120.223 121.223 -0.156 0.000 2.046 54 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 54 L C 2.613 179.206 176.870 -0.463 0.000 1.077 54 L CA 1.518 56.013 54.840 -0.575 0.000 0.747 54 L CB -0.654 41.082 42.059 -0.539 0.000 0.896 54 L HN 0.289 nan 8.230 nan 0.000 0.432 55 T N -0.853 113.508 114.554 -0.322 0.000 2.684 55 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 55 T C 1.936 176.447 174.700 -0.316 0.000 1.036 55 T CA 1.493 63.402 62.100 -0.318 0.000 1.148 55 T CB -0.261 68.463 68.868 -0.241 0.000 0.863 55 T HN 0.077 nan 8.240 nan 0.000 0.436 56 V N 1.655 121.388 119.914 -0.303 0.000 2.427 56 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 56 V C 2.883 178.803 176.094 -0.291 0.000 1.051 56 V CA 1.571 63.630 62.300 -0.401 0.000 1.048 56 V CB -1.201 30.141 31.823 -0.802 0.000 0.666 56 V HN 0.531 nan 8.190 nan 0.000 0.456 57 A N -0.206 122.457 122.820 -0.261 0.000 1.933 57 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 57 A C 2.402 179.757 177.584 -0.381 0.000 1.175 57 A CA 2.425 54.212 52.037 -0.416 0.000 0.628 57 A CB -0.913 17.542 19.000 -0.908 0.000 0.814 57 A HN 0.498 nan 8.150 nan 0.000 0.444 58 T N 0.126 114.425 114.554 -0.424 0.000 2.708 58 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 58 T C 1.971 176.454 174.700 -0.362 0.000 1.037 58 T CA 1.832 63.685 62.100 -0.413 0.000 1.146 58 T CB -0.333 68.245 68.868 -0.484 0.000 0.865 58 T HN 0.449 nan 8.240 nan 0.000 0.435 59 M N 0.926 120.334 119.600 -0.321 0.000 2.080 59 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 59 M C 2.672 178.873 176.300 -0.166 0.000 1.068 59 M CA 1.509 56.656 55.300 -0.255 0.000 1.109 59 M CB -0.434 32.017 32.600 -0.247 0.000 1.342 59 M HN 0.141 nan 8.290 nan 0.000 0.405 60 Q N -0.112 119.616 119.800 -0.121 0.000 2.135 60 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 60 Q C 2.163 178.142 176.000 -0.034 0.000 0.981 60 Q CA 2.029 57.818 55.803 -0.023 0.000 0.856 60 Q CB -0.821 27.964 28.738 0.079 0.000 0.902 60 Q HN 0.664 nan 8.270 nan 0.000 0.425 61 S N -0.299 115.350 115.700 -0.085 0.000 2.555 61 S HA 0.004 4.474 4.470 -0.000 0.000 0.230 61 S C 1.615 176.203 174.600 -0.020 0.000 0.978 61 S CA 0.341 58.511 58.200 -0.050 0.000 0.934 61 S CB -0.154 63.017 63.200 -0.050 0.000 0.766 61 S HN 0.316 nan 8.310 nan 0.000 0.533 62 L N 0.581 121.758 121.223 -0.077 0.000 2.728 62 L HA 0.430 4.770 4.340 -0.000 0.000 0.238 62 L C 1.584 178.432 176.870 -0.036 0.000 1.143 62 L CA 0.185 54.984 54.840 -0.069 0.000 0.937 62 L CB -0.097 41.867 42.059 -0.158 0.000 1.225 62 L HN 0.491 nan 8.230 nan 0.000 0.507 63 G N 0.661 109.449 108.800 -0.020 0.000 2.143 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 63 G C 0.030 174.933 174.900 0.005 0.000 0.991 63 G CA 0.117 45.218 45.100 0.003 0.000 0.689 63 G HN 0.131 nan 8.290 nan 0.000 0.522 64 V N 1.144 121.049 119.914 -0.016 0.000 2.398 64 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 64 V C 0.790 176.895 176.094 0.019 0.000 1.026 64 V CA -0.188 62.105 62.300 -0.011 0.000 0.868 64 V CB 1.729 33.514 31.823 -0.063 0.000 0.982 64 V HN 0.294 nan 8.190 nan 0.000 0.443 65 T N 5.774 120.371 114.554 0.072 0.000 2.794 65 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 65 T C -0.282 174.539 174.700 0.202 0.000 0.949 65 T CA 0.061 62.251 62.100 0.150 0.000 1.101 65 T CB 0.131 69.088 68.868 0.148 0.000 0.905 65 T HN 0.453 nan 8.240 nan 0.000 0.516 66 F N 4.886 124.896 119.950 0.100 0.000 2.541 66 F HA 0.370 4.897 4.527 0.000 0.000 0.378 66 F C -0.310 175.691 175.800 0.334 0.000 1.068 66 F CA -0.373 57.730 58.000 0.171 0.000 1.199 66 F CB 0.378 39.435 39.000 0.094 0.000 1.091 66 F HN 0.211 nan 8.300 nan 0.000 0.555 67 V N 9.708 129.676 119.914 0.091 0.000 2.357 67 V HA 0.200 4.320 4.120 -0.000 0.000 0.284 67 V C -1.645 174.209 176.094 -0.400 0.000 1.018 67 V CA -1.409 60.841 62.300 -0.085 0.000 0.841 67 V CB 1.438 33.203 31.823 -0.097 0.000 0.991 67 V HN 0.662 nan 8.190 nan 0.000 0.437 68 P HA -0.146 nan 4.420 nan 0.000 0.216 68 P C 1.203 178.432 177.300 -0.117 0.000 1.153 68 P CA 1.157 64.208 63.100 -0.082 0.000 0.858 68 P CB 0.430 32.197 31.700 0.113 0.000 0.789 69 E N -1.247 118.870 120.200 -0.138 0.000 2.338 69 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 69 E C 1.950 178.439 176.600 -0.186 0.000 1.007 69 E CA 0.827 57.148 56.400 -0.132 0.000 0.849 69 E CB -0.282 29.349 29.700 -0.114 0.000 0.774 69 E HN 0.253 nan 8.360 nan 0.000 0.506 70 R N -1.522 118.781 120.500 -0.327 0.000 2.195 70 R HA 0.189 4.529 4.340 -0.000 0.000 0.197 70 R C 1.155 177.161 176.300 -0.490 0.000 0.990 70 R CA 0.653 56.473 56.100 -0.468 0.000 1.048 70 R CB 0.190 30.048 30.300 -0.737 0.000 0.997 70 R HN 0.306 nan 8.270 nan 0.000 0.502 71 H N -2.386 116.501 119.070 -0.304 0.000 2.885 71 H HA 0.022 4.578 4.556 0.000 0.000 0.260 71 H C 1.187 176.410 175.328 -0.175 0.000 0.985 71 H CA -0.202 55.641 56.048 -0.342 0.000 1.210 71 H CB 0.343 29.708 29.762 -0.661 0.000 1.466 71 H HN 0.176 nan 8.280 nan 0.000 0.493 72 W N 2.396 123.591 121.300 -0.174 0.000 2.378 72 W HA -0.091 4.569 4.660 -0.000 0.000 0.313 72 W C 2.053 178.585 176.519 0.022 0.000 1.197 72 W CA 1.348 58.762 57.345 0.114 0.000 1.304 72 W CB 0.056 29.588 29.460 0.120 0.000 1.148 72 W HN -0.098 nan 8.180 nan 0.000 0.494 73 R N -0.266 120.205 120.500 -0.048 0.000 2.083 73 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 73 R C -0.373 175.872 176.300 -0.092 0.000 1.137 73 R CA 2.340 58.217 56.100 -0.372 0.000 0.951 73 R CB -1.782 28.279 30.300 -0.398 0.000 0.851 73 R HN 0.168 nan 8.270 nan 0.000 0.434 74 P HA -0.098 nan 4.420 nan 0.000 0.217 74 P C 1.285 178.611 177.300 0.043 0.000 1.150 74 P CA 0.991 64.128 63.100 0.061 0.000 0.832 74 P CB 0.107 31.851 31.700 0.074 0.000 0.787 75 V N -0.797 119.123 119.914 0.012 0.000 2.307 75 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 75 V C 2.194 178.248 176.094 -0.067 0.000 1.045 75 V CA 1.653 63.953 62.300 0.000 0.000 1.024 75 V CB -0.998 30.887 31.823 0.102 0.000 0.651 75 V HN 0.113 nan 8.190 nan 0.000 0.449 76 M N -0.446 119.021 119.600 -0.221 0.000 2.562 76 M HA 0.086 4.566 4.480 -0.000 0.000 0.257 76 M C 2.259 178.576 176.300 0.028 0.000 1.099 76 M CA 1.138 56.321 55.300 -0.196 0.000 1.099 76 M CB -1.458 30.766 32.600 -0.628 0.000 1.427 76 M HN 0.393 nan 8.290 nan 0.000 0.489 77 A N 0.635 123.515 122.820 0.101 0.000 1.948 77 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 77 A C 2.171 179.692 177.584 -0.105 0.000 1.177 77 A CA 1.440 53.472 52.037 -0.008 0.000 0.636 77 A CB -0.839 18.151 19.000 -0.016 0.000 0.815 77 A HN 0.431 nan 8.150 nan 0.000 0.449 78 L N -0.221 120.987 121.223 -0.026 0.000 2.083 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 78 L C 2.192 179.064 176.870 0.004 0.000 1.083 78 L CA 2.725 57.563 54.840 -0.004 0.000 0.752 78 L CB -0.619 41.513 42.059 0.122 0.000 0.899 78 L HN 0.488 nan 8.230 nan 0.000 0.433 79 E N -0.572 119.632 120.200 0.007 0.000 2.106 79 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 79 E C 2.144 178.761 176.600 0.027 0.000 0.984 79 E CA 1.316 57.746 56.400 0.049 0.000 0.806 79 E CB -0.324 29.405 29.700 0.048 0.000 0.750 79 E HN 0.564 nan 8.360 nan 0.000 0.458 80 L N 0.033 121.215 121.223 -0.069 0.000 2.012 80 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 80 L C 2.619 179.450 176.870 -0.065 0.000 1.073 80 L CA 1.253 56.005 54.840 -0.146 0.000 0.748 80 L CB -0.585 41.249 42.059 -0.375 0.000 0.891 80 L HN 0.250 nan 8.230 nan 0.000 0.431 81 L N -0.723 120.469 121.223 -0.051 0.000 2.027 81 L HA -0.269 4.071 4.340 -0.000 0.000 0.206 81 L C 2.755 179.686 176.870 0.101 0.000 1.074 81 L CA 1.372 56.257 54.840 0.074 0.000 0.745 81 L CB -0.353 41.685 42.059 -0.034 0.000 0.898 81 L HN 0.289 nan 8.230 nan 0.000 0.433 82 H N -0.714 118.331 119.070 -0.043 0.000 2.353 82 H HA -0.193 4.363 4.556 0.000 0.000 0.298 82 H C 2.006 177.287 175.328 -0.078 0.000 1.103 82 H CA 2.372 58.379 56.048 -0.070 0.000 1.293 82 H CB -0.353 29.377 29.762 -0.053 0.000 1.372 82 H HN 0.293 nan 8.280 nan 0.000 0.501 83 T N 0.148 114.609 114.554 -0.154 0.000 2.708 83 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 83 T C 1.693 176.302 174.700 -0.151 0.000 1.037 83 T CA 1.561 63.552 62.100 -0.182 0.000 1.146 83 T CB -0.844 67.986 68.868 -0.064 0.000 0.865 83 T HN 0.631 nan 8.240 nan 0.000 0.435 84 Y N 3.160 123.352 120.300 -0.180 0.000 2.193 84 Y HA -0.225 4.325 4.550 0.000 0.000 0.285 84 Y C 2.528 178.300 175.900 -0.214 0.000 1.166 84 Y CA 1.519 59.484 58.100 -0.224 0.000 1.181 84 Y CB -0.982 37.315 38.460 -0.272 0.000 0.976 84 Y HN 0.283 nan 8.280 nan 0.000 0.520 85 S N 0.437 115.631 115.700 -0.843 0.000 2.383 85 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 85 S C 1.919 176.299 174.600 -0.367 0.000 1.026 85 S CA 1.325 59.055 58.200 -0.784 0.000 0.981 85 S CB -1.068 61.813 63.200 -0.531 0.000 0.818 85 S HN 0.574 nan 8.310 nan 0.000 0.472 86 L N 0.783 121.819 121.223 -0.311 0.000 2.027 86 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 86 L C 2.674 179.515 176.870 -0.049 0.000 1.074 86 L CA 1.334 56.071 54.840 -0.173 0.000 0.745 86 L CB -0.736 41.198 42.059 -0.207 0.000 0.898 86 L HN 0.277 nan 8.230 nan 0.000 0.433 87 I N -0.710 119.850 120.570 -0.016 0.000 2.118 87 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 87 I C 2.571 178.807 176.117 0.198 0.000 1.070 87 I CA 1.669 63.042 61.300 0.122 0.000 1.327 87 I CB -0.581 37.517 38.000 0.164 0.000 1.034 87 I HN 0.307 nan 8.210 nan 0.000 0.405 88 H N -0.017 119.044 119.070 -0.016 0.000 2.389 88 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 88 H C 1.782 177.085 175.328 -0.042 0.000 1.081 88 H CA 0.977 57.019 56.048 -0.010 0.000 1.345 88 H CB 0.066 29.831 29.762 0.005 0.000 1.393 88 H HN 0.328 nan 8.280 nan 0.000 0.520 89 D N 0.540 120.970 120.400 0.050 0.000 2.149 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 89 D C 1.461 177.768 176.300 0.012 0.000 0.990 89 D CA 1.154 55.158 54.000 0.007 0.000 0.839 89 D CB -0.280 40.511 40.800 -0.016 0.000 0.948 89 D HN 0.375 nan 8.370 nan 0.000 0.460 90 D N -0.289 120.139 120.400 0.046 0.000 2.347 90 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 90 D C 0.666 176.931 176.300 -0.060 0.000 0.985 90 D CA -0.057 53.991 54.000 0.080 0.000 0.879 90 D CB 0.090 41.008 40.800 0.197 0.000 0.919 90 D HN 0.230 nan 8.370 nan 0.000 0.526 91 L N 1.318 122.455 121.223 -0.144 0.000 2.529 91 L HA -0.040 4.300 4.340 -0.000 0.000 0.287 91 L C -0.994 175.646 176.870 -0.383 0.000 1.241 91 L CA -0.936 53.687 54.840 -0.362 0.000 0.857 91 L CB 0.214 42.150 42.059 -0.204 0.000 1.113 91 L HN -0.158 nan 8.230 nan 0.000 0.504 92 P HA -0.230 nan 4.420 nan 0.000 0.216 92 P C 1.203 178.425 177.300 -0.129 0.000 1.153 92 P CA 1.735 64.696 63.100 -0.233 0.000 0.858 92 P CB 0.151 31.752 31.700 -0.165 0.000 0.789 93 A N -2.914 119.831 122.820 -0.124 0.000 2.070 93 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 93 A C 1.868 179.410 177.584 -0.070 0.000 1.159 93 A CA 1.534 53.522 52.037 -0.082 0.000 0.656 93 A CB -0.889 18.060 19.000 -0.085 0.000 0.800 93 A HN 0.129 nan 8.150 nan 0.000 0.453 94 M N -1.148 118.401 119.600 -0.086 0.000 2.209 94 M HA 0.270 4.750 4.480 -0.000 0.000 0.195 94 M C 0.583 176.853 176.300 -0.051 0.000 1.518 94 M CA 1.070 56.333 55.300 -0.061 0.000 1.747 94 M CB -0.056 32.509 32.600 -0.059 0.000 1.021 94 M HN 0.080 nan 8.290 nan 0.000 0.829 95 D N 0.106 120.480 120.400 -0.044 0.000 2.323 95 D HA 0.039 4.679 4.640 -0.000 0.000 0.209 95 D C -0.014 176.275 176.300 -0.019 0.000 0.973 95 D CA 0.573 54.557 54.000 -0.027 0.000 0.874 95 D CB -0.051 40.744 40.800 -0.009 0.000 0.930 95 D HN 0.463 nan 8.370 nan 0.000 0.521 96 N N 1.370 120.041 118.700 -0.048 0.000 2.735 96 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 96 N C -1.496 174.060 175.510 0.076 0.000 1.083 96 N CA 0.430 53.459 53.050 -0.036 0.000 0.703 96 N CB -0.951 37.526 38.487 -0.017 0.000 1.005 96 N HN 0.152 nan 8.380 nan 0.000 0.550 97 D N -0.050 120.422 120.400 0.119 0.000 2.348 97 D HA 0.322 4.962 4.640 -0.000 0.000 0.253 97 D C 1.187 177.643 176.300 0.260 0.000 1.161 97 D CA 0.507 54.599 54.000 0.153 0.000 0.876 97 D CB 1.053 41.920 40.800 0.111 0.000 1.160 97 D HN 0.366 nan 8.370 nan 0.000 0.459 98 A N 3.320 126.222 122.820 0.137 0.000 2.147 98 A HA 0.162 4.482 4.320 -0.000 0.000 0.211 98 A C 0.699 178.288 177.584 0.010 0.000 1.160 98 A CA 0.371 52.435 52.037 0.045 0.000 0.781 98 A CB 0.210 19.230 19.000 0.033 0.000 0.842 98 A HN 0.516 nan 8.150 nan 0.000 0.475 99 L N -0.684 120.563 121.223 0.040 0.000 2.362 99 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 99 L C -0.121 176.775 176.870 0.045 0.000 1.002 99 L CA -0.667 54.194 54.840 0.034 0.000 0.818 99 L CB 2.096 44.171 42.059 0.026 0.000 1.298 99 L HN 0.202 nan 8.230 nan 0.000 0.420 100 R N 2.246 122.772 120.500 0.043 0.000 2.510 100 R HA 0.354 4.694 4.340 -0.000 0.000 0.287 100 R C -0.417 175.900 176.300 0.028 0.000 1.084 100 R CA -0.719 55.403 56.100 0.037 0.000 0.934 100 R CB 1.302 31.625 30.300 0.040 0.000 1.201 100 R HN 0.682 nan 8.270 nan 0.000 0.431 101 R N 2.848 123.362 120.500 0.023 0.000 3.422 101 R HA -0.197 4.143 4.340 -0.000 0.000 0.267 101 R C 0.437 176.751 176.300 0.023 0.000 1.074 101 R CA 1.081 57.193 56.100 0.021 0.000 0.718 101 R CB -1.631 28.679 30.300 0.016 0.000 1.157 101 R HN 1.187 nan 8.270 nan 0.000 0.440 102 G N -0.713 108.101 108.800 0.023 0.000 2.187 102 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 102 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 102 G C -0.078 174.838 174.900 0.027 0.000 1.000 102 G CA 1.086 46.200 45.100 0.022 0.000 0.718 102 G HN 0.580 nan 8.290 nan 0.000 0.519 103 E N -0.769 119.452 120.200 0.036 0.000 2.429 103 E HA 0.490 4.840 4.350 -0.000 0.000 0.276 103 E C -2.715 173.928 176.600 0.072 0.000 0.953 103 E CA -2.356 54.075 56.400 0.053 0.000 0.787 103 E CB 2.091 31.831 29.700 0.066 0.000 1.307 103 E HN -0.032 nan 8.360 nan 0.000 0.458 104 P HA -0.087 nan 4.420 nan 0.000 0.260 104 P C -0.443 176.939 177.300 0.136 0.000 1.172 104 P CA 0.381 63.516 63.100 0.058 0.000 0.760 104 P CB 0.032 31.737 31.700 0.008 0.000 0.773 105 T N -0.145 114.429 114.554 0.034 0.000 2.726 105 T HA 0.048 4.398 4.350 -0.000 0.000 0.294 105 T C 1.359 176.123 174.700 0.106 0.000 1.013 105 T CA -0.498 61.648 62.100 0.076 0.000 0.996 105 T CB 0.487 69.368 68.868 0.022 0.000 1.016 105 T HN 0.290 nan 8.240 nan 0.000 0.529 106 N N 0.797 119.639 118.700 0.238 0.000 2.084 106 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 106 N C 1.878 177.531 175.510 0.238 0.000 1.030 106 N CA 2.107 55.354 53.050 0.329 0.000 0.849 106 N CB -0.547 38.149 38.487 0.348 0.000 1.012 106 N HN 0.953 nan 8.380 nan 0.000 0.423 107 H N -0.924 118.240 119.070 0.157 0.000 2.389 107 H HA 0.056 4.612 4.556 -0.000 0.000 0.299 107 H C 2.159 177.523 175.328 0.061 0.000 1.081 107 H CA 1.293 57.407 56.048 0.109 0.000 1.345 107 H CB -0.555 29.252 29.762 0.074 0.000 1.393 107 H HN -0.095 nan 8.280 nan 0.000 0.520 108 V N 0.903 120.478 119.914 -0.565 0.000 2.287 108 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 108 V C 2.661 178.631 176.094 -0.208 0.000 1.053 108 V CA 2.367 64.470 62.300 -0.329 0.000 1.027 108 V CB -0.606 31.012 31.823 -0.341 0.000 0.646 108 V HN 0.475 nan 8.190 nan 0.000 0.447 109 K N -0.658 119.599 120.400 -0.239 0.000 1.991 109 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 109 K C 1.839 178.145 176.600 -0.489 0.000 1.045 109 K CA 1.883 57.908 56.287 -0.437 0.000 0.937 109 K CB -0.189 31.921 32.500 -0.651 0.000 0.720 109 K HN 0.381 nan 8.250 nan 0.000 0.438 110 F N -0.021 119.880 119.950 -0.081 0.000 2.746 110 F HA 0.314 4.841 4.527 -0.000 0.000 0.297 110 F C 0.705 176.506 175.800 0.001 0.000 1.113 110 F CA 0.499 58.476 58.000 -0.038 0.000 1.367 110 F CB 1.128 40.117 39.000 -0.018 0.000 1.111 110 F HN 0.310 nan 8.300 nan 0.000 0.590 111 G N 0.095 108.988 108.800 0.154 0.000 2.650 111 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 111 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 111 G C 0.557 175.563 174.900 0.177 0.000 1.205 111 G CA -0.633 44.549 45.100 0.136 0.000 0.781 111 G HN 0.347 nan 8.290 nan 0.000 0.648 112 A N 0.315 123.225 122.820 0.150 0.000 1.969 112 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 112 A C 2.757 180.385 177.584 0.073 0.000 1.169 112 A CA 2.634 54.740 52.037 0.116 0.000 0.635 112 A CB -0.778 18.248 19.000 0.045 0.000 0.810 112 A HN 2.344 nan 8.150 nan 0.000 0.445 113 G N -0.612 108.228 108.800 0.067 0.000 2.453 113 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 113 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 113 G C 1.510 176.448 174.900 0.064 0.000 1.201 113 G CA 1.472 46.602 45.100 0.049 0.000 0.784 113 G HN 0.426 nan 8.290 nan 0.000 0.545 114 M N 1.449 121.102 119.600 0.088 0.000 2.229 114 M HA 0.268 4.748 4.480 -0.000 0.000 0.264 114 M C 2.595 178.941 176.300 0.076 0.000 1.063 114 M CA 1.277 56.622 55.300 0.075 0.000 1.114 114 M CB -0.384 32.277 32.600 0.101 0.000 1.387 114 M HN 0.241 nan 8.290 nan 0.000 0.420 115 A N -1.193 121.712 122.820 0.142 0.000 1.902 115 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 115 A C 2.183 179.876 177.584 0.181 0.000 1.181 115 A CA 2.267 54.410 52.037 0.175 0.000 0.623 115 A CB -1.363 17.785 19.000 0.247 0.000 0.818 115 A HN 0.525 nan 8.150 nan 0.000 0.443 116 T N 0.639 115.266 114.554 0.121 0.000 2.684 116 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 116 T C 1.805 176.646 174.700 0.236 0.000 1.036 116 T CA 1.571 63.734 62.100 0.105 0.000 1.148 116 T CB -0.407 68.437 68.868 -0.040 0.000 0.863 116 T HN 0.368 nan 8.240 nan 0.000 0.436 117 L N 0.634 121.925 121.223 0.115 0.000 2.093 117 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 117 L C 3.068 179.967 176.870 0.048 0.000 1.085 117 L CA 1.067 55.950 54.840 0.071 0.000 0.755 117 L CB -0.713 41.362 42.059 0.027 0.000 0.904 117 L HN 0.249 nan 8.230 nan 0.000 0.435 118 A N 0.496 123.340 122.820 0.040 0.000 1.902 118 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 118 A C 2.407 180.000 177.584 0.015 0.000 1.181 118 A CA 1.773 53.807 52.037 -0.004 0.000 0.623 118 A CB -1.211 17.768 19.000 -0.035 0.000 0.818 118 A HN 0.442 nan 8.150 nan 0.000 0.443 119 G N -0.073 108.789 108.800 0.104 0.000 2.421 119 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 119 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 119 G C 1.131 175.906 174.900 -0.210 0.000 1.171 119 G CA 1.232 46.325 45.100 -0.012 0.000 0.775 119 G HN 0.470 nan 8.290 nan 0.000 0.543 120 D N 0.711 121.069 120.400 -0.071 0.000 2.117 120 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 120 D C 2.637 178.834 176.300 -0.172 0.000 0.987 120 D CA 1.271 55.182 54.000 -0.148 0.000 0.829 120 D CB -0.826 39.967 40.800 -0.013 0.000 0.961 120 D HN 0.319 nan 8.370 nan 0.000 0.460 121 G N 0.731 109.464 108.800 -0.112 0.000 2.421 121 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 121 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 121 G C 1.789 176.585 174.900 -0.173 0.000 1.171 121 G CA 0.321 45.352 45.100 -0.115 0.000 0.775 121 G HN 0.249 nan 8.290 nan 0.000 0.543 122 L N -0.404 120.706 121.223 -0.189 0.000 2.109 122 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 122 L C 2.655 179.352 176.870 -0.289 0.000 1.086 122 L CA 0.285 54.987 54.840 -0.229 0.000 0.760 122 L CB -0.353 41.627 42.059 -0.133 0.000 0.910 122 L HN 0.223 nan 8.230 nan 0.000 0.437 123 L N -0.386 120.601 121.223 -0.395 0.000 2.012 123 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 123 L C 2.418 179.187 176.870 -0.169 0.000 1.073 123 L CA 2.247 56.811 54.840 -0.461 0.000 0.748 123 L CB -0.931 40.566 42.059 -0.936 0.000 0.891 123 L HN 0.171 nan 8.230 nan 0.000 0.431 124 T N -0.245 114.226 114.554 -0.137 0.000 2.777 124 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 124 T C 1.823 176.504 174.700 -0.032 0.000 1.040 124 T CA 1.445 63.542 62.100 -0.006 0.000 1.141 124 T CB -0.428 68.409 68.868 -0.052 0.000 0.868 124 T HN 0.267 nan 8.240 nan 0.000 0.444 125 L N 1.517 122.627 121.223 -0.187 0.000 2.131 125 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 125 L C 2.592 179.185 176.870 -0.461 0.000 1.092 125 L CA 1.481 56.123 54.840 -0.330 0.000 0.759 125 L CB -1.029 40.733 42.059 -0.496 0.000 0.903 125 L HN 0.237 nan 8.230 nan 0.000 0.435 126 A N -0.839 121.715 122.820 -0.443 0.000 1.908 126 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 126 A C 2.071 179.426 177.584 -0.381 0.000 1.181 126 A CA 2.145 53.898 52.037 -0.473 0.000 0.627 126 A CB -1.080 17.582 19.000 -0.562 0.000 0.818 126 A HN 0.455 nan 8.150 nan 0.000 0.445 127 F N -0.349 119.549 119.950 -0.086 0.000 2.259 127 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 127 F C 2.557 178.379 175.800 0.038 0.000 1.088 127 F CA 1.449 59.437 58.000 -0.021 0.000 1.358 127 F CB -0.450 38.522 39.000 -0.046 0.000 1.040 127 F HN 0.337 nan 8.300 nan 0.000 0.505 128 Q N -0.556 119.350 119.800 0.178 0.000 2.084 128 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 128 Q C 1.972 178.167 176.000 0.326 0.000 0.978 128 Q CA 1.875 57.804 55.803 0.210 0.000 0.844 128 Q CB -0.275 28.573 28.738 0.184 0.000 0.898 128 Q HN 0.427 nan 8.270 nan 0.000 0.426 129 W N 0.635 121.939 121.300 0.007 0.000 2.402 129 W HA -0.047 4.613 4.660 -0.000 0.000 0.286 129 W C 1.882 178.397 176.519 -0.008 0.000 1.221 129 W CA 0.480 57.822 57.345 -0.005 0.000 1.257 129 W CB -0.619 28.807 29.460 -0.056 0.000 1.120 129 W HN 0.206 nan 8.180 nan 0.000 0.551 130 L N -0.075 121.274 121.223 0.209 0.000 2.131 130 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 130 L C 1.949 178.897 176.870 0.129 0.000 1.092 130 L CA 1.933 56.855 54.840 0.136 0.000 0.759 130 L CB -1.032 41.093 42.059 0.110 0.000 0.903 130 L HN 0.028 nan 8.230 nan 0.000 0.435 131 T N -4.802 109.838 114.554 0.144 0.000 3.174 131 T HA 0.381 4.731 4.350 -0.000 0.000 0.269 131 T C 1.060 175.815 174.700 0.091 0.000 1.017 131 T CA 0.297 62.464 62.100 0.111 0.000 0.899 131 T CB 0.688 69.625 68.868 0.115 0.000 1.077 131 T HN 0.174 nan 8.240 nan 0.000 0.552 132 A N 1.480 124.356 122.820 0.093 0.000 2.308 132 A HA 0.466 4.786 4.320 -0.000 0.000 0.217 132 A C 1.350 178.942 177.584 0.013 0.000 1.216 132 A CA 0.399 52.475 52.037 0.065 0.000 0.864 132 A CB -0.222 18.825 19.000 0.079 0.000 0.902 132 A HN 0.659 nan 8.150 nan 0.000 0.499 133 T N -3.782 110.772 114.554 -0.001 0.000 2.858 133 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 133 T C -0.739 173.938 174.700 -0.038 0.000 1.052 133 T CA -0.319 61.758 62.100 -0.038 0.000 1.009 133 T CB 1.353 70.175 68.868 -0.077 0.000 1.241 133 T HN -0.058 nan 8.240 nan 0.000 0.542 134 D N 0.482 120.843 120.400 -0.064 0.000 2.713 134 D HA 0.360 5.000 4.640 -0.000 0.000 0.229 134 D C -0.445 175.822 176.300 -0.056 0.000 1.136 134 D CA -0.219 53.751 54.000 -0.051 0.000 1.010 134 D CB -0.897 39.869 40.800 -0.057 0.000 1.084 134 D HN 0.397 nan 8.370 nan 0.000 0.495 135 L N 1.623 122.827 121.223 -0.033 0.000 2.334 135 L HA 0.549 4.889 4.340 -0.000 0.000 0.270 135 L C -1.831 175.043 176.870 0.006 0.000 1.018 135 L CA -2.396 52.435 54.840 -0.015 0.000 0.811 135 L CB 1.363 43.427 42.059 0.008 0.000 1.271 135 L HN 0.088 nan 8.230 nan 0.000 0.443 136 P HA -0.034 nan 4.420 nan 0.000 0.265 136 P C 0.010 177.328 177.300 0.029 0.000 1.187 136 P CA 0.108 63.220 63.100 0.021 0.000 0.766 136 P CB 0.753 32.469 31.700 0.025 0.000 0.820 137 A N 2.958 125.794 122.820 0.027 0.000 1.969 137 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 137 A C 1.985 179.593 177.584 0.040 0.000 1.169 137 A CA 2.138 54.195 52.037 0.033 0.000 0.635 137 A CB -1.730 17.287 19.000 0.027 0.000 0.810 137 A HN 0.630 nan 8.150 nan 0.000 0.445 138 T N -2.219 112.356 114.554 0.036 0.000 2.759 138 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 138 T C 1.904 176.638 174.700 0.056 0.000 1.042 138 T CA 1.732 63.855 62.100 0.040 0.000 1.140 138 T CB -0.431 68.455 68.868 0.030 0.000 0.864 138 T HN 0.419 nan 8.240 nan 0.000 0.455 139 M N 0.797 120.432 119.600 0.058 0.000 2.099 139 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 139 M C 2.609 178.960 176.300 0.084 0.000 1.067 139 M CA 1.539 56.883 55.300 0.073 0.000 1.124 139 M CB -0.260 32.378 32.600 0.065 0.000 1.353 139 M HN 0.269 nan 8.290 nan 0.000 0.410 140 Q N 0.014 119.859 119.800 0.076 0.000 2.061 140 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 140 Q C 2.118 178.181 176.000 0.104 0.000 0.984 140 Q CA 1.873 57.729 55.803 0.089 0.000 0.846 140 Q CB -0.373 28.410 28.738 0.075 0.000 0.902 140 Q HN 0.700 nan 8.270 nan 0.000 0.421 141 A N 1.029 123.902 122.820 0.087 0.000 1.898 141 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 141 A C 2.300 179.948 177.584 0.106 0.000 1.181 141 A CA 1.505 53.594 52.037 0.087 0.000 0.620 141 A CB -0.764 18.273 19.000 0.062 0.000 0.819 141 A HN 0.397 nan 8.150 nan 0.000 0.442 142 A N -0.260 122.625 122.820 0.110 0.000 1.933 142 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 142 A C 2.162 179.857 177.584 0.185 0.000 1.175 142 A CA 1.447 53.566 52.037 0.136 0.000 0.628 142 A CB -0.571 18.510 19.000 0.134 0.000 0.814 142 A HN 0.470 nan 8.150 nan 0.000 0.444 143 L N -0.646 120.687 121.223 0.184 0.000 2.046 143 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 143 L C 2.550 179.579 176.870 0.264 0.000 1.077 143 L CA 1.128 56.115 54.840 0.246 0.000 0.747 143 L CB -0.550 41.627 42.059 0.197 0.000 0.896 143 L HN 0.251 nan 8.230 nan 0.000 0.432 144 V N -0.475 119.573 119.914 0.224 0.000 2.295 144 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 144 V C 2.450 178.688 176.094 0.240 0.000 1.049 144 V CA 1.954 64.423 62.300 0.283 0.000 1.024 144 V CB -0.501 31.469 31.823 0.245 0.000 0.648 144 V HN 0.453 nan 8.190 nan 0.000 0.447 145 Q N 0.673 120.575 119.800 0.170 0.000 2.096 145 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 145 Q C 2.097 178.196 176.000 0.164 0.000 0.982 145 Q CA 2.384 58.268 55.803 0.135 0.000 0.850 145 Q CB -0.629 28.173 28.738 0.108 0.000 0.901 145 Q HN 0.588 nan 8.270 nan 0.000 0.422 146 A N -0.046 122.911 122.820 0.228 0.000 1.898 146 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 146 A C 2.012 179.712 177.584 0.193 0.000 1.181 146 A CA 1.433 53.650 52.037 0.300 0.000 0.620 146 A CB -0.857 18.411 19.000 0.447 0.000 0.819 146 A HN 0.463 nan 8.150 nan 0.000 0.442 147 L N -0.182 121.040 121.223 -0.001 0.000 2.017 147 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 147 L C 2.721 179.559 176.870 -0.053 0.000 1.073 147 L CA 2.237 56.800 54.840 -0.462 0.000 0.745 147 L CB -0.899 40.803 42.059 -0.594 0.000 0.894 147 L HN 0.345 nan 8.230 nan 0.000 0.432 148 A N -1.765 121.179 122.820 0.207 0.000 1.902 148 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 148 A C 2.244 179.883 177.584 0.091 0.000 1.181 148 A CA 2.269 54.431 52.037 0.209 0.000 0.623 148 A CB -1.182 17.857 19.000 0.065 0.000 0.818 148 A HN 0.519 nan 8.150 nan 0.000 0.443 149 T N 0.302 114.903 114.554 0.079 0.000 2.746 149 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 149 T C 2.200 176.933 174.700 0.055 0.000 1.039 149 T CA 1.548 63.686 62.100 0.064 0.000 1.142 149 T CB -0.417 68.497 68.868 0.078 0.000 0.866 149 T HN 0.595 nan 8.240 nan 0.000 0.444 150 A N 1.134 123.986 122.820 0.053 0.000 1.930 150 A HA 0.269 4.589 4.320 -0.000 0.000 0.217 150 A C 2.464 180.066 177.584 0.031 0.000 1.175 150 A CA 1.638 53.703 52.037 0.046 0.000 0.627 150 A CB -0.730 18.306 19.000 0.060 0.000 0.815 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 A N -0.978 121.859 122.820 0.028 0.000 2.147 151 A HA 0.486 4.806 4.320 -0.000 0.000 0.211 151 A C 1.579 179.222 177.584 0.098 0.000 1.160 151 A CA 1.021 53.098 52.037 0.067 0.000 0.781 151 A CB -0.583 18.472 19.000 0.090 0.000 0.842 151 A HN 0.636 nan 8.150 nan 0.000 0.475 152 G N -0.341 108.506 108.800 0.078 0.000 2.714 152 G HA2 0.398 4.358 3.960 -0.000 0.000 0.197 152 G HA3 0.398 4.358 3.960 -0.000 0.000 0.197 152 G C -1.675 173.258 174.900 0.056 0.000 1.449 152 G CA -0.094 45.048 45.100 0.070 0.000 1.065 152 G HN 0.080 nan 8.290 nan 0.000 0.575 153 P HA 0.148 nan 4.420 nan 0.000 0.249 153 P C 0.726 178.042 177.300 0.028 0.000 1.229 153 P CA 0.575 63.695 63.100 0.034 0.000 0.788 153 P CB 0.800 32.515 31.700 0.025 0.000 1.072 154 S N -1.375 114.342 115.700 0.028 0.000 2.539 154 S HA 0.344 4.814 4.470 -0.000 0.000 0.221 154 S C 1.225 175.840 174.600 0.025 0.000 0.987 154 S CA 0.141 58.354 58.200 0.023 0.000 0.929 154 S CB 0.587 63.799 63.200 0.019 0.000 0.832 154 S HN 0.285 nan 8.310 nan 0.000 0.492 155 G N 0.795 109.615 108.800 0.034 0.000 3.364 155 G HA2 0.345 4.305 3.960 -0.000 0.000 0.191 155 G HA3 0.345 4.305 3.960 -0.000 0.000 0.191 155 G C 0.781 175.708 174.900 0.045 0.000 1.352 155 G CA -0.188 44.934 45.100 0.037 0.000 0.758 155 G HN 0.182 nan 8.290 nan 0.000 0.730 156 M N 0.145 119.775 119.600 0.050 0.000 2.089 156 M HA -0.149 4.331 4.480 -0.000 0.000 0.257 156 M C 2.496 178.824 176.300 0.047 0.000 1.071 156 M CA 1.794 57.122 55.300 0.047 0.000 1.096 156 M CB -0.303 32.321 32.600 0.040 0.000 1.330 156 M HN 0.143 nan 8.290 nan 0.000 0.403 157 V N 0.506 120.459 119.914 0.065 0.000 2.407 157 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 157 V C 2.610 178.734 176.094 0.050 0.000 1.055 157 V CA 1.811 64.153 62.300 0.070 0.000 1.049 157 V CB -1.494 30.389 31.823 0.100 0.000 0.662 157 V HN 0.650 nan 8.190 nan 0.000 0.455 158 A N 0.629 123.474 122.820 0.043 0.000 1.933 158 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 158 A C 2.417 180.019 177.584 0.030 0.000 1.175 158 A CA 1.922 53.978 52.037 0.032 0.000 0.628 158 A CB -1.129 17.888 19.000 0.028 0.000 0.814 158 A HN 0.520 nan 8.150 nan 0.000 0.444 159 G N -0.998 107.824 108.800 0.037 0.000 2.404 159 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 159 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 159 G C 1.600 176.521 174.900 0.035 0.000 1.174 159 G CA 0.960 46.084 45.100 0.041 0.000 0.780 159 G HN 0.611 nan 8.290 nan 0.000 0.537 160 Q N 0.155 119.974 119.800 0.032 0.000 2.096 160 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 160 Q C 3.003 179.014 176.000 0.018 0.000 0.982 160 Q CA 1.319 57.136 55.803 0.022 0.000 0.850 160 Q CB -0.263 28.486 28.738 0.019 0.000 0.901 160 Q HN 0.483 nan 8.270 nan 0.000 0.422 161 A N 1.428 124.261 122.820 0.022 0.000 1.877 161 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 161 A C 1.908 179.496 177.584 0.007 0.000 1.186 161 A CA 1.558 53.605 52.037 0.015 0.000 0.620 161 A CB -0.361 18.651 19.000 0.019 0.000 0.822 161 A HN 0.185 nan 8.150 nan 0.000 0.443 162 K N -0.707 119.697 120.400 0.007 0.000 2.103 162 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 162 K C 1.782 178.377 176.600 -0.009 0.000 1.048 162 K CA 1.602 57.887 56.287 -0.002 0.000 0.930 162 K CB -0.251 32.247 32.500 -0.003 0.000 0.716 162 K HN 0.531 nan 8.250 nan 0.000 0.444 163 D N 1.085 121.483 120.400 -0.002 0.000 2.084 163 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 163 D C 1.830 178.116 176.300 -0.022 0.000 0.990 163 D CA 1.258 55.253 54.000 -0.008 0.000 0.826 163 D CB -0.031 40.774 40.800 0.007 0.000 0.971 163 D HN 0.295 nan 8.370 nan 0.000 0.453 164 I N -1.437 119.123 120.570 -0.017 0.000 2.454 164 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 164 I C 1.852 177.954 176.117 -0.024 0.000 1.156 164 I CA 1.096 62.381 61.300 -0.025 0.000 1.433 164 I CB -0.513 37.476 38.000 -0.017 0.000 1.082 164 I HN -0.027 nan 8.210 nan 0.000 0.432 165 Q N 1.009 120.799 119.800 -0.015 0.000 2.364 165 Q HA -0.028 4.312 4.340 -0.000 0.000 0.207 165 Q C 1.738 177.729 176.000 -0.016 0.000 0.970 165 Q CA 1.268 57.064 55.803 -0.010 0.000 0.888 165 Q CB 0.112 28.846 28.738 -0.006 0.000 0.951 165 Q HN 0.537 nan 8.270 nan 0.000 0.469 166 S N -0.038 115.644 115.700 -0.031 0.000 2.557 166 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 166 S C 1.109 175.669 174.600 -0.067 0.000 0.969 166 S CA -0.266 57.911 58.200 -0.039 0.000 0.927 166 S CB 0.273 63.447 63.200 -0.044 0.000 0.806 166 S HN 0.331 nan 8.310 nan 0.000 0.489 167 E N 1.612 121.751 120.200 -0.101 0.000 2.086 167 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 167 E C 0.396 176.755 176.600 -0.402 0.000 1.012 167 E CA 1.213 57.466 56.400 -0.244 0.000 0.812 167 E CB 0.015 29.559 29.700 -0.261 0.000 0.743 167 E HN 0.527 nan 8.360 nan 0.000 0.453 168 H N -1.024 118.040 119.070 -0.010 0.000 2.467 168 H HA 0.270 4.826 4.556 -0.000 0.000 0.275 168 H C -0.958 174.361 175.328 -0.014 0.000 1.131 168 H CA -0.147 55.895 56.048 -0.011 0.000 0.989 168 H CB 0.674 30.430 29.762 -0.009 0.000 1.696 168 H HN -0.084 nan 8.280 nan 0.000 0.574 169 V N 1.908 121.846 119.914 0.041 0.000 2.448 169 V HA 0.077 4.197 4.120 -0.000 0.000 0.295 169 V C 0.472 176.562 176.094 -0.006 0.000 1.025 169 V CA -1.043 61.268 62.300 0.019 0.000 0.859 169 V CB 2.079 33.905 31.823 0.005 0.000 0.988 169 V HN 0.290 nan 8.190 nan 0.000 0.431 170 N N 5.213 123.910 118.700 -0.005 0.000 2.421 170 N HA 0.202 4.942 4.740 -0.000 0.000 0.260 170 N C -0.477 175.010 175.510 -0.037 0.000 1.173 170 N CA 0.106 53.143 53.050 -0.021 0.000 0.960 170 N CB -0.030 38.448 38.487 -0.015 0.000 1.273 170 N HN 0.618 nan 8.380 nan 0.000 0.497 171 L N 4.563 125.754 121.223 -0.054 0.000 2.426 171 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 171 L C -1.556 175.265 176.870 -0.083 0.000 1.169 171 L CA -1.604 53.194 54.840 -0.070 0.000 0.836 171 L CB 0.558 42.560 42.059 -0.094 0.000 1.112 171 L HN 0.379 nan 8.230 nan 0.000 0.465 172 P HA -0.030 nan 4.420 nan 0.000 0.272 172 P C 0.535 177.764 177.300 -0.119 0.000 1.223 172 P CA -0.492 62.558 63.100 -0.083 0.000 0.784 172 P CB 1.052 32.715 31.700 -0.062 0.000 0.923 173 L N 3.297 124.438 121.223 -0.137 0.000 2.043 173 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 173 L C 2.532 179.310 176.870 -0.153 0.000 1.075 173 L CA 2.716 57.439 54.840 -0.195 0.000 0.752 173 L CB -1.606 40.330 42.059 -0.205 0.000 0.891 173 L HN 0.523 nan 8.230 nan 0.000 0.432 174 S N -1.542 114.101 115.700 -0.095 0.000 2.387 174 S HA -0.304 4.166 4.470 -0.000 0.000 0.230 174 S C 1.904 176.464 174.600 -0.067 0.000 1.035 174 S CA 1.647 59.810 58.200 -0.062 0.000 1.014 174 S CB -0.612 62.564 63.200 -0.040 0.000 0.836 174 S HN 0.706 nan 8.310 nan 0.000 0.466 175 Q N -0.077 119.673 119.800 -0.083 0.000 2.163 175 Q HA 0.203 4.543 4.340 -0.000 0.000 0.198 175 Q C 2.198 178.120 176.000 -0.131 0.000 0.954 175 Q CA 0.839 56.591 55.803 -0.084 0.000 0.851 175 Q CB -0.278 28.417 28.738 -0.071 0.000 0.928 175 Q HN 0.495 nan 8.270 nan 0.000 0.459 176 L N 1.207 122.312 121.223 -0.197 0.000 2.079 176 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 176 L C 2.096 178.724 176.870 -0.402 0.000 1.081 176 L CA 1.740 56.367 54.840 -0.354 0.000 0.752 176 L CB -0.235 41.572 42.059 -0.419 0.000 0.896 176 L HN 0.055 nan 8.230 nan 0.000 0.433 177 R N -1.287 119.099 120.500 -0.190 0.000 2.083 177 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 177 R C 2.113 178.428 176.300 0.025 0.000 1.137 177 R CA 1.745 57.840 56.100 -0.009 0.000 0.951 177 R CB -0.734 29.589 30.300 0.038 0.000 0.851 177 R HN 0.324 nan 8.270 nan 0.000 0.434 178 V N 1.753 121.658 119.914 -0.016 0.000 2.295 178 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 178 V C 2.355 178.458 176.094 0.015 0.000 1.049 178 V CA 1.769 64.072 62.300 0.006 0.000 1.024 178 V CB -0.526 31.291 31.823 -0.010 0.000 0.648 178 V HN 0.330 nan 8.190 nan 0.000 0.447 179 L N -0.736 120.468 121.223 -0.032 0.000 2.012 179 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 179 L C 2.555 179.486 176.870 0.102 0.000 1.073 179 L CA 1.992 56.829 54.840 -0.006 0.000 0.748 179 L CB -0.486 41.531 42.059 -0.071 0.000 0.891 179 L HN 0.431 nan 8.230 nan 0.000 0.431 180 H N -0.735 118.367 119.070 0.053 0.000 2.321 180 H HA -0.233 4.323 4.556 -0.000 0.000 0.300 180 H C 2.219 177.592 175.328 0.075 0.000 1.087 180 H CA 1.542 57.637 56.048 0.079 0.000 1.319 180 H CB 0.106 29.937 29.762 0.116 0.000 1.379 180 H HN 0.281 nan 8.280 nan 0.000 0.501 181 K N 0.828 121.350 120.400 0.202 0.000 2.097 181 K HA -0.175 4.144 4.320 -0.000 0.000 0.206 181 K C 1.789 178.444 176.600 0.091 0.000 1.049 181 K CA 1.551 57.913 56.287 0.126 0.000 0.933 181 K CB 0.174 32.728 32.500 0.090 0.000 0.717 181 K HN 0.410 nan 8.250 nan 0.000 0.442 182 E N -0.018 120.234 120.200 0.085 0.000 2.033 182 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 182 E C 1.999 178.644 176.600 0.075 0.000 0.979 182 E CA 0.880 57.319 56.400 0.065 0.000 0.802 182 E CB 0.064 29.795 29.700 0.050 0.000 0.763 182 E HN 0.150 nan 8.360 nan 0.000 0.449 183 K N 0.104 120.561 120.400 0.096 0.000 2.057 183 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 183 K C 1.902 178.560 176.600 0.097 0.000 1.050 183 K CA 1.846 58.189 56.287 0.093 0.000 0.935 183 K CB 0.174 32.742 32.500 0.113 0.000 0.715 183 K HN 0.230 nan 8.250 nan 0.000 0.439 184 T N -5.231 109.392 114.554 0.115 0.000 2.980 184 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 184 T C 1.869 176.608 174.700 0.066 0.000 0.962 184 T CA 0.237 62.398 62.100 0.101 0.000 0.932 184 T CB 0.363 69.344 68.868 0.188 0.000 1.188 184 T HN 0.153 nan 8.240 nan 0.000 0.500 185 G N 1.643 110.497 108.800 0.091 0.000 2.402 185 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 185 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 185 G C 1.799 176.756 174.900 0.095 0.000 1.162 185 G CA 0.863 46.016 45.100 0.089 0.000 0.777 185 G HN 0.701 nan 8.290 nan 0.000 0.539 186 A N 0.606 123.474 122.820 0.080 0.000 1.902 186 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 186 A C 2.420 180.087 177.584 0.138 0.000 1.181 186 A CA 1.226 53.315 52.037 0.086 0.000 0.623 186 A CB -0.400 18.632 19.000 0.052 0.000 0.818 186 A HN 0.346 nan 8.150 nan 0.000 0.443 187 L N -0.873 120.405 121.223 0.091 0.000 2.141 187 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 187 L C 2.476 179.403 176.870 0.096 0.000 1.094 187 L CA 0.809 55.708 54.840 0.099 0.000 0.763 187 L CB -0.492 41.583 42.059 0.026 0.000 0.908 187 L HN 0.368 nan 8.230 nan 0.000 0.437 188 L N -1.095 120.146 121.223 0.030 0.000 2.109 188 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 188 L C 2.571 179.463 176.870 0.037 0.000 1.086 188 L CA 1.006 55.846 54.840 -0.001 0.000 0.760 188 L CB -0.591 41.460 42.059 -0.013 0.000 0.910 188 L HN 0.295 nan 8.230 nan 0.000 0.437 189 H N -0.877 118.200 119.070 0.012 0.000 2.319 189 H HA -0.307 4.249 4.556 -0.000 0.000 0.299 189 H C 2.225 177.547 175.328 -0.010 0.000 1.092 189 H CA 2.257 58.312 56.048 0.012 0.000 1.302 189 H CB -0.138 29.659 29.762 0.058 0.000 1.373 189 H HN 0.336 nan 8.280 nan 0.000 0.497 190 Y N 0.631 121.007 120.300 0.127 0.000 2.224 190 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 190 Y C 2.527 178.377 175.900 -0.083 0.000 1.146 190 Y CA 1.482 59.611 58.100 0.048 0.000 1.182 190 Y CB -0.868 37.627 38.460 0.058 0.000 0.983 190 Y HN 0.347 nan 8.280 nan 0.000 0.524 191 A N -0.299 122.426 122.820 -0.159 0.000 1.917 191 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 191 A C 2.315 179.646 177.584 -0.422 0.000 1.182 191 A CA 2.510 54.378 52.037 -0.282 0.000 0.633 191 A CB -1.373 17.520 19.000 -0.178 0.000 0.819 191 A HN 0.370 nan 8.150 nan 0.000 0.448 192 V N -0.467 119.212 119.914 -0.392 0.000 2.346 192 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 192 V C 2.656 178.414 176.094 -0.561 0.000 1.037 192 V CA 2.012 64.057 62.300 -0.425 0.000 1.029 192 V CB -0.806 30.846 31.823 -0.284 0.000 0.663 192 V HN 0.758 nan 8.190 nan 0.000 0.454 193 Q N 0.236 119.685 119.800 -0.585 0.000 2.112 193 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 193 Q C 2.220 177.855 176.000 -0.609 0.000 0.987 193 Q CA 2.289 57.719 55.803 -0.621 0.000 0.858 193 Q CB -0.304 28.222 28.738 -0.354 0.000 0.905 193 Q HN 0.640 nan 8.270 nan 0.000 0.420 194 A N 0.158 122.531 122.820 -0.745 0.000 1.933 194 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 194 A C 2.220 179.552 177.584 -0.420 0.000 1.175 194 A CA 1.632 53.309 52.037 -0.601 0.000 0.628 194 A CB -1.155 17.375 19.000 -0.783 0.000 0.814 194 A HN 0.612 nan 8.150 nan 0.000 0.444 195 G N -0.259 108.257 108.800 -0.475 0.000 2.408 195 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 195 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 195 G C 1.508 176.116 174.900 -0.486 0.000 1.150 195 G CA 0.923 45.759 45.100 -0.439 0.000 0.776 195 G HN 0.446 nan 8.290 nan 0.000 0.542 196 L N -0.063 120.771 121.223 -0.647 0.000 2.093 196 L HA 0.007 4.346 4.340 -0.000 0.000 0.208 196 L C 2.790 179.461 176.870 -0.332 0.000 1.085 196 L CA 0.650 55.048 54.840 -0.736 0.000 0.755 196 L CB -0.380 40.809 42.059 -1.449 0.000 0.904 196 L HN 0.196 nan 8.230 nan 0.000 0.435 197 I N -0.263 120.171 120.570 -0.227 0.000 2.193 197 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 197 I C 2.401 178.507 176.117 -0.018 0.000 1.084 197 I CA 1.254 62.565 61.300 0.018 0.000 1.365 197 I CB -0.191 37.844 38.000 0.057 0.000 1.064 197 I HN 0.164 nan 8.210 nan 0.000 0.410 198 L N 0.324 121.490 121.223 -0.095 0.000 2.141 198 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 198 L C 2.291 179.103 176.870 -0.097 0.000 1.094 198 L CA 1.339 56.133 54.840 -0.077 0.000 0.763 198 L CB -0.757 41.216 42.059 -0.143 0.000 0.908 198 L HN 0.328 nan 8.230 nan 0.000 0.437 199 G N -1.832 106.877 108.800 -0.152 0.000 3.042 199 G HA2 0.017 3.977 3.960 -0.000 0.000 0.212 199 G HA3 0.017 3.977 3.960 -0.000 0.000 0.212 199 G C 0.533 175.391 174.900 -0.070 0.000 1.166 199 G CA -0.268 44.749 45.100 -0.139 0.000 0.767 199 G HN 0.443 nan 8.290 nan 0.000 0.546 200 Q N -0.725 119.064 119.800 -0.018 0.000 2.452 200 Q HA -0.196 4.144 4.340 -0.000 0.000 0.318 200 Q C 0.629 176.677 176.000 0.079 0.000 1.386 200 Q CA -0.086 55.751 55.803 0.058 0.000 0.872 200 Q CB -1.849 26.916 28.738 0.045 0.000 1.151 200 Q HN 0.605 nan 8.270 nan 0.000 0.417 201 A N 0.988 123.855 122.820 0.078 0.000 2.520 201 A HA 0.398 4.718 4.320 -0.000 0.000 0.245 201 A C -1.814 175.958 177.584 0.314 0.000 1.072 201 A CA -0.873 51.220 52.037 0.093 0.000 0.761 201 A CB 0.167 19.070 19.000 -0.161 0.000 1.004 201 A HN 0.110 nan 8.150 nan 0.000 0.499 202 P HA 0.037 nan 4.420 nan 0.000 0.266 202 P C 0.757 178.208 177.300 0.252 0.000 1.195 202 P CA -0.074 63.129 63.100 0.172 0.000 0.768 202 P CB 0.563 32.333 31.700 0.117 0.000 0.838 203 E N 2.638 122.879 120.200 0.069 0.000 2.130 203 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 203 E C 1.672 178.332 176.600 0.101 0.000 0.998 203 E CA 1.422 57.773 56.400 -0.083 0.000 0.806 203 E CB -0.307 29.280 29.700 -0.188 0.000 0.738 203 E HN 0.512 nan 8.360 nan 0.000 0.459 204 A N 0.402 123.288 122.820 0.110 0.000 2.125 204 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 204 A C 1.869 179.556 177.584 0.172 0.000 1.156 204 A CA 1.194 53.298 52.037 0.113 0.000 0.671 204 A CB -0.244 18.799 19.000 0.072 0.000 0.794 204 A HN 0.333 nan 8.150 nan 0.000 0.459 205 Q N -2.144 117.815 119.800 0.264 0.000 2.398 205 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 205 Q C 1.487 177.721 176.000 0.390 0.000 0.932 205 Q CA 0.408 56.387 55.803 0.294 0.000 0.916 205 Q CB -0.081 28.857 28.738 0.334 0.000 1.024 205 Q HN 0.868 nan 8.270 nan 0.000 0.504 206 W N 1.346 122.716 121.300 0.117 0.000 2.338 206 W HA -0.102 4.558 4.660 -0.000 0.000 0.304 206 W C -0.779 175.805 176.519 0.110 0.000 1.212 206 W CA 0.864 58.271 57.345 0.103 0.000 1.264 206 W CB -1.750 27.738 29.460 0.048 0.000 1.142 206 W HN 0.211 nan 8.180 nan 0.000 0.512 207 P HA -0.156 nan 4.420 nan 0.000 0.216 207 P C 1.615 178.999 177.300 0.140 0.000 1.153 207 P CA 3.027 66.244 63.100 0.195 0.000 0.848 207 P CB -0.336 31.449 31.700 0.142 0.000 0.787 208 A N -1.596 121.279 122.820 0.092 0.000 1.873 208 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 208 A C 2.141 179.724 177.584 -0.001 0.000 1.186 208 A CA 1.381 53.417 52.037 -0.002 0.000 0.616 208 A CB -1.893 17.037 19.000 -0.117 0.000 0.823 208 A HN 0.137 nan 8.150 nan 0.000 0.442 209 Y N 0.003 120.291 120.300 -0.020 0.000 2.224 209 Y HA -0.123 4.427 4.550 0.001 0.000 0.289 209 Y C 2.179 178.081 175.900 0.003 0.000 1.146 209 Y CA 1.477 59.539 58.100 -0.064 0.000 1.182 209 Y CB -0.162 38.157 38.460 -0.235 0.000 0.983 209 Y HN 0.180 nan 8.280 nan 0.000 0.524 210 L N -0.731 120.567 121.223 0.124 0.000 2.240 210 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 210 L C 2.142 179.081 176.870 0.116 0.000 1.106 210 L CA 0.846 55.701 54.840 0.024 0.000 0.793 210 L CB -0.452 41.627 42.059 0.034 0.000 0.927 210 L HN 0.262 nan 8.230 nan 0.000 0.446 211 Q N -0.411 119.479 119.800 0.150 0.000 2.079 211 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 211 Q C 2.099 178.205 176.000 0.176 0.000 0.974 211 Q CA 1.800 57.692 55.803 0.148 0.000 0.840 211 Q CB -0.218 28.592 28.738 0.121 0.000 0.898 211 Q HN 0.442 nan 8.270 nan 0.000 0.430 212 F N 1.157 121.146 119.950 0.065 0.000 2.102 212 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 212 F C 2.073 177.964 175.800 0.151 0.000 1.105 212 F CA 1.441 59.512 58.000 0.119 0.000 1.239 212 F CB -0.443 38.569 39.000 0.020 0.000 0.991 212 F HN -0.005 nan 8.300 nan 0.000 0.474 213 A N 0.222 122.977 122.820 -0.108 0.000 1.902 213 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 213 A C 1.960 179.505 177.584 -0.064 0.000 1.181 213 A CA 2.010 53.909 52.037 -0.230 0.000 0.623 213 A CB -1.066 17.834 19.000 -0.166 0.000 0.818 213 A HN 0.493 nan 8.150 nan 0.000 0.443 214 D N -0.017 120.419 120.400 0.059 0.000 2.144 214 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 214 D C 2.215 178.566 176.300 0.085 0.000 0.978 214 D CA 1.454 55.526 54.000 0.120 0.000 0.833 214 D CB -0.417 40.480 40.800 0.161 0.000 0.961 214 D HN 0.424 nan 8.370 nan 0.000 0.470 215 A N 0.225 123.099 122.820 0.091 0.000 1.930 215 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 215 A C 2.078 179.779 177.584 0.194 0.000 1.175 215 A CA 0.776 52.895 52.037 0.138 0.000 0.627 215 A CB -0.905 18.208 19.000 0.189 0.000 0.815 215 A HN 0.218 nan 8.150 nan 0.000 0.443 216 F N 1.101 121.018 119.950 -0.055 0.000 2.102 216 F HA -0.020 4.506 4.527 -0.000 0.000 0.298 216 F C 2.365 178.155 175.800 -0.016 0.000 1.105 216 F CA 1.545 59.442 58.000 -0.171 0.000 1.239 216 F CB -0.650 37.888 39.000 -0.772 0.000 0.991 216 F HN 0.221 nan 8.300 nan 0.000 0.474 217 G N 0.424 109.250 108.800 0.044 0.000 2.440 217 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 217 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 217 G C 1.582 176.474 174.900 -0.012 0.000 1.154 217 G CA 1.040 46.158 45.100 0.030 0.000 0.767 217 G HN 0.411 nan 8.290 nan 0.000 0.552 218 L N 1.406 122.611 121.223 -0.030 0.000 2.017 218 L HA 0.174 4.514 4.340 -0.000 0.000 0.208 218 L C 3.059 179.775 176.870 -0.257 0.000 1.073 218 L CA 2.198 56.986 54.840 -0.086 0.000 0.745 218 L CB -0.886 41.158 42.059 -0.025 0.000 0.894 218 L HN 0.235 nan 8.230 nan 0.000 0.432 219 A N -0.924 121.718 122.820 -0.297 0.000 1.902 219 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 219 A C 2.301 179.277 177.584 -1.014 0.000 1.181 219 A CA 1.785 53.485 52.037 -0.561 0.000 0.623 219 A CB -1.242 17.556 19.000 -0.336 0.000 0.818 219 A HN 0.579 nan 8.150 nan 0.000 0.443 220 F N 0.677 120.010 119.950 -1.028 0.000 2.091 220 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 220 F C 2.376 177.906 175.800 -0.449 0.000 1.103 220 F CA 2.516 60.063 58.000 -0.754 0.000 1.228 220 F CB -0.333 38.459 39.000 -0.347 0.000 0.984 220 F HN 0.321 nan 8.300 nan 0.000 0.477 221 Q N 0.863 120.428 119.800 -0.391 0.000 2.079 221 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 221 Q C 2.067 177.758 176.000 -0.516 0.000 0.974 221 Q CA 2.228 57.747 55.803 -0.472 0.000 0.840 221 Q CB -0.558 27.927 28.738 -0.422 0.000 0.898 221 Q HN 0.645 nan 8.270 nan 0.000 0.430 222 I N -0.407 119.828 120.570 -0.557 0.000 2.226 222 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 222 I C 1.921 177.821 176.117 -0.361 0.000 1.100 222 I CA 1.318 62.273 61.300 -0.573 0.000 1.374 222 I CB -0.380 37.189 38.000 -0.720 0.000 1.057 222 I HN 0.261 nan 8.210 nan 0.000 0.413 223 Y N 1.583 121.543 120.300 -0.566 0.000 2.200 223 Y HA -0.305 4.245 4.550 0.000 0.000 0.290 223 Y C 2.160 177.854 175.900 -0.345 0.000 1.137 223 Y CA 1.924 59.772 58.100 -0.420 0.000 1.163 223 Y CB -0.438 37.735 38.460 -0.478 0.000 0.988 223 Y HN 0.223 nan 8.280 nan 0.000 0.518 224 D N -0.455 119.642 120.400 -0.505 0.000 2.117 224 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 224 D C 1.647 177.746 176.300 -0.335 0.000 0.987 224 D CA 1.772 55.477 54.000 -0.493 0.000 0.829 224 D CB -0.152 40.271 40.800 -0.629 0.000 0.961 224 D HN 0.299 nan 8.370 nan 0.000 0.460 225 D N -0.351 119.891 120.400 -0.263 0.000 2.123 225 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 225 D C 2.169 178.387 176.300 -0.136 0.000 0.992 225 D CA 0.657 54.582 54.000 -0.126 0.000 0.833 225 D CB -0.235 40.566 40.800 0.003 0.000 0.954 225 D HN 0.362 nan 8.370 nan 0.000 0.455 226 I N 0.346 120.799 120.570 -0.196 0.000 2.179 226 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 226 I C 2.388 178.361 176.117 -0.239 0.000 1.088 226 I CA 0.627 61.816 61.300 -0.185 0.000 1.357 226 I CB -0.103 37.792 38.000 -0.175 0.000 1.051 226 I HN -0.000 nan 8.210 nan 0.000 0.409 227 L N 0.176 121.164 121.223 -0.391 0.000 2.079 227 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 227 L C 2.098 178.858 176.870 -0.184 0.000 1.081 227 L CA 1.519 56.158 54.840 -0.335 0.000 0.752 227 L CB -0.581 41.222 42.059 -0.426 0.000 0.896 227 L HN 0.286 nan 8.230 nan 0.000 0.433 228 D N -0.705 119.599 120.400 -0.160 0.000 2.117 228 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 228 D C 2.119 178.379 176.300 -0.068 0.000 0.982 228 D CA 0.871 54.813 54.000 -0.096 0.000 0.828 228 D CB 0.268 41.020 40.800 -0.080 0.000 0.967 228 D HN -0.002 nan 8.370 nan 0.000 0.464 229 V N 0.179 120.052 119.914 -0.069 0.000 2.407 229 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 229 V C 2.385 178.453 176.094 -0.043 0.000 1.041 229 V CA 1.443 63.717 62.300 -0.044 0.000 1.040 229 V CB -0.165 31.639 31.823 -0.032 0.000 0.671 229 V HN 0.314 nan 8.190 nan 0.000 0.455 230 V N -0.632 119.246 119.914 -0.059 0.000 3.510 230 V HA 0.176 4.296 4.120 -0.000 0.000 0.270 230 V C 0.648 176.720 176.094 -0.036 0.000 1.201 230 V CA 0.734 63.008 62.300 -0.044 0.000 1.166 230 V CB -1.200 30.594 31.823 -0.048 0.000 0.825 230 V HN 0.592 nan 8.190 nan 0.000 0.484 231 S N -0.391 115.285 115.700 -0.039 0.000 2.671 231 S HA 0.884 5.354 4.470 -0.000 0.000 0.277 231 S C -0.476 174.110 174.600 -0.022 0.000 1.165 231 S CA 0.030 58.213 58.200 -0.027 0.000 0.822 231 S CB 2.077 65.259 63.200 -0.030 0.000 1.150 231 S HN 1.310 nan 8.310 nan 0.000 0.479 246 E N 0.819 121.010 120.200 -0.015 0.000 2.230 246 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 246 E C 1.632 178.224 176.600 -0.013 0.000 0.987 246 E CA 0.663 57.046 56.400 -0.027 0.000 0.841 246 E CB 0.235 29.917 29.700 -0.029 0.000 0.783 246 E HN 0.239 nan 8.360 nan 0.000 0.481 247 A N 1.193 124.008 122.820 -0.008 0.000 2.172 247 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 247 A C 1.884 179.465 177.584 -0.006 0.000 1.154 247 A CA 0.952 52.986 52.037 -0.005 0.000 0.701 247 A CB -0.203 18.793 19.000 -0.006 0.000 0.789 247 A HN 0.025 nan 8.150 nan 0.000 0.465 248 K N 0.044 120.438 120.400 -0.009 0.000 2.057 248 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 248 K C 0.139 176.723 176.600 -0.027 0.000 1.049 248 K CA 1.193 57.471 56.287 -0.015 0.000 0.931 248 K CB -0.046 32.447 32.500 -0.012 0.000 0.714 248 K HN 0.336 nan 8.250 nan 0.000 0.440 249 N N 1.546 120.231 118.700 -0.026 0.000 3.052 249 N HA 0.007 4.747 4.740 -0.000 0.000 0.302 249 N C -0.944 174.566 175.510 0.000 0.000 1.332 249 N CA 0.258 53.285 53.050 -0.039 0.000 1.129 249 N CB 0.602 39.062 38.487 -0.045 0.000 1.436 249 N HN 0.270 nan 8.380 nan 0.000 0.536 250 T N -4.339 110.219 114.554 0.007 0.000 2.901 250 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 250 T C 1.094 175.825 174.700 0.052 0.000 1.084 250 T CA -0.639 61.509 62.100 0.080 0.000 1.008 250 T CB 1.049 69.954 68.868 0.062 0.000 1.170 250 T HN -0.026 nan 8.240 nan 0.000 0.509 251 Y N 1.489 121.816 120.300 0.045 0.000 2.069 251 Y HA 0.004 4.554 4.550 -0.000 0.000 0.278 251 Y C -0.679 175.219 175.900 -0.002 0.000 1.175 251 Y CA 2.030 60.143 58.100 0.022 0.000 1.134 251 Y CB -1.656 36.810 38.460 0.009 0.000 0.965 251 Y HN 0.550 nan 8.280 nan 0.000 0.498 252 P HA -0.044 nan 4.420 nan 0.000 0.223 252 P C 1.595 178.909 177.300 0.025 0.000 1.151 252 P CA 1.783 64.921 63.100 0.063 0.000 0.787 252 P CB -0.226 31.495 31.700 0.035 0.000 0.788 253 G N 0.337 109.144 108.800 0.012 0.000 2.422 253 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 253 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 253 G C 1.515 176.398 174.900 -0.028 0.000 1.140 253 G CA 0.678 45.772 45.100 -0.010 0.000 0.775 253 G HN 0.192 nan 8.290 nan 0.000 0.545 254 K N -0.134 120.235 120.400 -0.052 0.000 2.166 254 K HA 0.274 4.594 4.320 -0.000 0.000 0.201 254 K C 2.061 178.635 176.600 -0.043 0.000 1.052 254 K CA 0.418 56.660 56.287 -0.075 0.000 0.969 254 K CB -0.011 32.397 32.500 -0.154 0.000 0.761 254 K HN 0.360 nan 8.250 nan 0.000 0.459 255 L N -0.582 120.632 121.223 -0.014 0.000 2.781 255 L HA 0.250 4.590 4.340 -0.000 0.000 0.245 255 L C 0.558 177.441 176.870 0.022 0.000 1.118 255 L CA -0.012 54.835 54.840 0.012 0.000 0.918 255 L CB 0.443 42.534 42.059 0.054 0.000 1.246 255 L HN 0.235 nan 8.230 nan 0.000 0.526 256 G N 0.346 109.159 108.800 0.020 0.000 2.814 256 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.677 256 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.677 256 G C 0.290 175.209 174.900 0.032 0.000 1.429 256 G CA -0.272 44.840 45.100 0.020 0.000 0.868 256 G HN 0.026 nan 8.290 nan 0.000 0.553 257 L N 0.366 121.603 121.223 0.023 0.000 2.056 257 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 257 L C 3.048 179.934 176.870 0.027 0.000 1.078 257 L CA 1.642 56.495 54.840 0.023 0.000 0.749 257 L CB -0.414 41.652 42.059 0.012 0.000 0.901 257 L HN 0.652 nan 8.230 nan 0.000 0.433 258 I N -0.517 120.067 120.570 0.023 0.000 2.179 258 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 258 I C 2.599 178.734 176.117 0.029 0.000 1.088 258 I CA 1.467 62.780 61.300 0.022 0.000 1.357 258 I CB -0.820 37.190 38.000 0.017 0.000 1.051 258 I HN 0.261 nan 8.210 nan 0.000 0.409 259 G N 0.401 109.223 108.800 0.036 0.000 2.418 259 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 259 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 259 G C 1.858 176.804 174.900 0.077 0.000 1.158 259 G CA 0.847 45.976 45.100 0.049 0.000 0.771 259 G HN 0.492 nan 8.290 nan 0.000 0.545 260 A N 1.111 123.985 122.820 0.090 0.000 1.877 260 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 260 A C 2.188 179.786 177.584 0.024 0.000 1.186 260 A CA 2.095 54.197 52.037 0.108 0.000 0.620 260 A CB -0.619 18.444 19.000 0.105 0.000 0.822 260 A HN 0.428 nan 8.150 nan 0.000 0.443 261 N N -0.614 118.100 118.700 0.024 0.000 2.166 261 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 261 N C 1.922 177.435 175.510 0.004 0.000 1.019 261 N CA 1.417 54.476 53.050 0.015 0.000 0.856 261 N CB -0.179 38.325 38.487 0.029 0.000 0.993 261 N HN 0.434 nan 8.380 nan 0.000 0.426 262 Q N -0.177 119.630 119.800 0.012 0.000 2.124 262 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 262 Q C 2.013 178.012 176.000 -0.002 0.000 0.977 262 Q CA 1.350 57.157 55.803 0.006 0.000 0.850 262 Q CB -0.442 28.305 28.738 0.014 0.000 0.901 262 Q HN 0.498 nan 8.270 nan 0.000 0.429 263 A N 0.964 123.787 122.820 0.004 0.000 1.902 263 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 263 A C 2.138 179.665 177.584 -0.096 0.000 1.181 263 A CA 1.329 53.354 52.037 -0.021 0.000 0.623 263 A CB -0.680 18.329 19.000 0.014 0.000 0.818 263 A HN 0.333 nan 8.150 nan 0.000 0.443 264 L N 0.001 121.152 121.223 -0.119 0.000 2.017 264 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 264 L C 2.253 179.077 176.870 -0.076 0.000 1.073 264 L CA 1.875 56.634 54.840 -0.135 0.000 0.745 264 L CB -0.478 41.522 42.059 -0.098 0.000 0.894 264 L HN 0.435 nan 8.230 nan 0.000 0.432 265 I N -0.308 120.239 120.570 -0.039 0.000 2.163 265 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 265 I C 2.208 178.309 176.117 -0.026 0.000 1.085 265 I CA 1.776 63.061 61.300 -0.024 0.000 1.347 265 I CB -0.442 37.550 38.000 -0.015 0.000 1.044 265 I HN 0.369 nan 8.210 nan 0.000 0.408 266 D N 0.152 120.537 120.400 -0.024 0.000 2.144 266 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 266 D C 2.109 178.406 176.300 -0.006 0.000 0.978 266 D CA 1.449 55.449 54.000 -0.000 0.000 0.833 266 D CB 0.069 40.870 40.800 0.002 0.000 0.961 266 D HN 0.184 nan 8.370 nan 0.000 0.470 267 T N 0.016 114.539 114.554 -0.051 0.000 2.777 267 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 267 T C 2.133 176.726 174.700 -0.179 0.000 1.040 267 T CA 0.738 62.794 62.100 -0.072 0.000 1.141 267 T CB -0.186 68.631 68.868 -0.085 0.000 0.868 267 T HN 0.172 nan 8.240 nan 0.000 0.444 268 I N 0.594 121.016 120.570 -0.247 0.000 2.163 268 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 268 I C 2.634 178.404 176.117 -0.578 0.000 1.085 268 I CA 1.565 62.487 61.300 -0.629 0.000 1.347 268 I CB -0.451 37.388 38.000 -0.268 0.000 1.044 268 I HN 0.396 nan 8.210 nan 0.000 0.408 269 H N 0.006 118.898 119.070 -0.297 0.000 2.353 269 H HA -0.178 4.378 4.556 0.000 0.000 0.300 269 H C 2.449 177.685 175.328 -0.155 0.000 1.090 269 H CA 1.872 57.804 56.048 -0.193 0.000 1.327 269 H CB 0.178 29.876 29.762 -0.107 0.000 1.383 269 H HN 0.255 nan 8.280 nan 0.000 0.508 270 S N -0.520 115.095 115.700 -0.141 0.000 2.370 270 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 270 S C 2.392 176.933 174.600 -0.099 0.000 1.033 270 S CA 1.398 59.537 58.200 -0.100 0.000 1.011 270 S CB -0.690 62.503 63.200 -0.011 0.000 0.852 270 S HN 0.666 nan 8.310 nan 0.000 0.457 271 G N 0.171 108.900 108.800 -0.118 0.000 2.408 271 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 271 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 271 G C 1.439 176.468 174.900 0.214 0.000 1.150 271 G CA 0.657 45.850 45.100 0.155 0.000 0.776 271 G HN 0.600 nan 8.290 nan 0.000 0.542 272 Q N 0.219 119.960 119.800 -0.099 0.000 2.084 272 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 272 Q C 3.002 178.931 176.000 -0.119 0.000 0.978 272 Q CA 1.250 57.022 55.803 -0.051 0.000 0.844 272 Q CB -0.268 28.371 28.738 -0.166 0.000 0.898 272 Q HN 0.461 nan 8.270 nan 0.000 0.426 273 A N 1.100 123.765 122.820 -0.258 0.000 1.933 273 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 273 A C 2.281 179.809 177.584 -0.093 0.000 1.175 273 A CA 1.606 53.513 52.037 -0.217 0.000 0.628 273 A CB -0.770 18.056 19.000 -0.289 0.000 0.814 273 A HN 0.405 nan 8.150 nan 0.000 0.444 274 A N -0.300 122.500 122.820 -0.033 0.000 1.902 274 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 274 A C 2.138 179.693 177.584 -0.048 0.000 1.181 274 A CA 1.438 53.480 52.037 0.008 0.000 0.623 274 A CB -0.563 18.496 19.000 0.099 0.000 0.818 274 A HN 0.464 nan 8.150 nan 0.000 0.443 275 L N -0.956 120.229 121.223 -0.063 0.000 2.201 275 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 275 L C 2.644 179.400 176.870 -0.190 0.000 1.105 275 L CA 1.181 55.891 54.840 -0.218 0.000 0.775 275 L CB -0.466 41.426 42.059 -0.278 0.000 0.913 275 L HN 0.503 nan 8.230 nan 0.000 0.440 276 Q N -0.432 119.294 119.800 -0.122 0.000 2.437 276 Q HA -0.109 4.231 4.340 -0.000 0.000 0.210 276 Q C 2.132 178.079 176.000 -0.088 0.000 0.972 276 Q CA 0.893 56.636 55.803 -0.099 0.000 0.903 276 Q CB -0.158 28.532 28.738 -0.079 0.000 0.967 276 Q HN 0.560 nan 8.270 nan 0.000 0.486 277 G N 0.120 108.865 108.800 -0.092 0.000 2.471 277 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 277 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 277 G C 0.482 175.328 174.900 -0.089 0.000 1.125 277 G CA 0.305 45.360 45.100 -0.074 0.000 0.775 277 G HN 0.126 nan 8.290 nan 0.000 0.548 278 L N 0.287 121.424 121.223 -0.142 0.000 2.387 278 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 278 L C -2.112 174.695 176.870 -0.105 0.000 1.059 278 L CA -2.254 52.499 54.840 -0.145 0.000 0.801 278 L CB 1.409 43.303 42.059 -0.274 0.000 1.223 278 L HN -0.169 nan 8.230 nan 0.000 0.456 279 P HA 0.050 nan 4.420 nan 0.000 0.268 279 P C -0.650 176.610 177.300 -0.067 0.000 1.205 279 P CA -0.359 62.709 63.100 -0.053 0.000 0.771 279 P CB 0.377 32.058 31.700 -0.031 0.000 0.858 280 T N -0.165 114.355 114.554 -0.055 0.000 2.919 280 T HA 0.495 4.845 4.350 -0.000 0.000 0.302 280 T C 0.081 174.754 174.700 -0.046 0.000 1.031 280 T CA -0.414 61.651 62.100 -0.058 0.000 1.127 280 T CB -0.011 68.830 68.868 -0.044 0.000 0.952 280 T HN 0.487 nan 8.240 nan 0.000 0.540 281 S N 0.735 116.405 115.700 -0.051 0.000 2.565 281 S HA 0.388 4.858 4.470 -0.000 0.000 0.269 281 S C 0.897 175.477 174.600 -0.032 0.000 1.153 281 S CA -0.246 57.934 58.200 -0.034 0.000 0.835 281 S CB 1.184 64.366 63.200 -0.029 0.000 1.122 281 S HN 0.751 nan 8.310 nan 0.000 0.462 282 T N 0.820 115.366 114.554 -0.014 0.000 2.720 282 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 282 T C 1.529 176.225 174.700 -0.007 0.000 1.037 282 T CA 2.530 64.627 62.100 -0.005 0.000 1.144 282 T CB -0.636 68.240 68.868 0.012 0.000 0.864 282 T HN 0.698 nan 8.240 nan 0.000 0.444 283 Q N 0.159 119.955 119.800 -0.006 0.000 2.167 283 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 283 Q C 2.545 178.498 176.000 -0.079 0.000 0.970 283 Q CA 1.219 57.014 55.803 -0.013 0.000 0.855 283 Q CB -0.123 28.616 28.738 0.002 0.000 0.911 283 Q HN 0.455 nan 8.270 nan 0.000 0.438 284 R N 0.309 120.752 120.500 -0.095 0.000 2.148 284 R HA -0.078 4.262 4.340 -0.000 0.000 0.223 284 R C 1.196 177.400 176.300 -0.160 0.000 1.088 284 R CA 1.091 57.091 56.100 -0.166 0.000 0.985 284 R CB 0.014 30.206 30.300 -0.180 0.000 0.880 284 R HN 0.310 nan 8.270 nan 0.000 0.451 285 D N 0.765 121.108 120.400 -0.096 0.000 2.144 285 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 285 D C 1.301 177.564 176.300 -0.062 0.000 0.978 285 D CA 1.135 55.096 54.000 -0.065 0.000 0.833 285 D CB -0.206 40.573 40.800 -0.036 0.000 0.961 285 D HN 0.102 nan 8.370 nan 0.000 0.470 286 D N 0.266 120.626 120.400 -0.067 0.000 2.104 286 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 286 D C 2.134 178.367 176.300 -0.112 0.000 0.994 286 D CA 0.349 54.303 54.000 -0.077 0.000 0.830 286 D CB -0.342 40.426 40.800 -0.053 0.000 0.959 286 D HN 0.125 nan 8.370 nan 0.000 0.452 287 L N 0.924 122.012 121.223 -0.224 0.000 2.017 287 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 287 L C 2.136 178.874 176.870 -0.219 0.000 1.073 287 L CA 1.816 56.430 54.840 -0.377 0.000 0.745 287 L CB -0.849 40.873 42.059 -0.563 0.000 0.894 287 L HN -0.011 nan 8.230 nan 0.000 0.432 288 A N -0.506 122.219 122.820 -0.159 0.000 1.940 288 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 288 A C 2.388 180.104 177.584 0.221 0.000 1.176 288 A CA 1.670 53.755 52.037 0.081 0.000 0.631 288 A CB -1.155 17.868 19.000 0.038 0.000 0.814 288 A HN 0.568 nan 8.150 nan 0.000 0.446 289 A N -1.573 121.302 122.820 0.091 0.000 2.178 289 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 289 A C 1.700 179.261 177.584 -0.038 0.000 1.157 289 A CA 1.104 53.157 52.037 0.026 0.000 0.689 289 A CB -0.796 18.162 19.000 -0.070 0.000 0.787 289 A HN 0.447 nan 8.150 nan 0.000 0.465 290 F N -1.251 118.576 119.950 -0.205 0.000 2.250 290 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 290 F C 1.673 177.424 175.800 -0.082 0.000 1.077 290 F CA 1.018 58.865 58.000 -0.255 0.000 1.348 290 F CB -0.597 38.155 39.000 -0.412 0.000 1.040 290 F HN 0.292 nan 8.300 nan 0.000 0.509 291 F N -0.020 120.116 119.950 0.309 0.000 2.333 291 F HA -0.172 4.356 4.527 0.001 0.000 0.300 291 F C 2.634 178.384 175.800 -0.083 0.000 1.083 291 F CA 1.193 59.323 58.000 0.216 0.000 1.395 291 F CB -1.161 38.017 39.000 0.297 0.000 1.056 291 F HN -0.039 nan 8.300 nan 0.000 0.529 292 S N -1.610 114.088 115.700 -0.003 0.000 2.603 292 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 292 S C 1.694 176.140 174.600 -0.258 0.000 0.972 292 S CA 0.304 58.437 58.200 -0.112 0.000 0.935 292 S CB -1.047 62.084 63.200 -0.116 0.000 0.769 292 S HN 0.343 nan 8.310 nan 0.000 0.536 293 Y N 1.408 121.450 120.300 -0.430 0.000 2.384 293 Y HA 0.128 4.678 4.550 0.000 0.000 0.289 293 Y C 0.214 175.740 175.900 -0.624 0.000 1.152 293 Y CA -0.115 57.652 58.100 -0.555 0.000 1.258 293 Y CB -0.478 37.542 38.460 -0.733 0.000 0.979 293 Y HN 0.299 nan 8.280 nan 0.000 0.549 294 F N 0.355 120.182 119.950 -0.206 0.000 2.332 294 F HA 0.232 4.759 4.527 -0.000 0.000 0.368 294 F C 0.039 175.535 175.800 -0.506 0.000 1.110 294 F CA -2.183 55.336 58.000 -0.801 0.000 1.087 294 F CB 0.346 39.014 39.000 -0.554 0.000 1.235 294 F HN -0.246 nan 8.300 nan 0.000 0.470 295 D N 2.268 122.475 120.400 -0.322 0.000 2.338 295 D HA 0.040 4.680 4.640 -0.000 0.000 0.255 295 D C 1.153 177.526 176.300 0.122 0.000 1.237 295 D CA 0.067 54.083 54.000 0.028 0.000 0.883 295 D CB 1.032 41.931 40.800 0.164 0.000 1.087 295 D HN 0.617 nan 8.370 nan 0.000 0.485 296 T N 0.499 115.101 114.554 0.080 0.000 3.194 296 T HA 0.081 4.431 4.350 -0.000 0.000 0.251 296 T C 0.853 175.601 174.700 0.080 0.000 1.132 296 T CA 0.257 62.408 62.100 0.085 0.000 1.028 296 T CB -0.044 68.856 68.868 0.053 0.000 0.976 296 T HN 0.437 nan 8.240 nan 0.000 0.535 297 E N -0.205 120.048 120.200 0.088 0.000 2.562 297 E HA 0.250 4.600 4.350 -0.000 0.000 0.214 297 E C 1.843 178.493 176.600 0.083 0.000 0.979 297 E CA -0.535 55.907 56.400 0.071 0.000 1.002 297 E CB 0.261 29.992 29.700 0.052 0.000 1.048 297 E HN 0.046 nan 8.360 nan 0.000 0.488 298 R N 0.877 121.454 120.500 0.129 0.000 2.139 298 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 298 R C 2.269 178.607 176.300 0.063 0.000 1.145 298 R CA 1.448 57.619 56.100 0.120 0.000 0.976 298 R CB -0.595 29.824 30.300 0.198 0.000 0.866 298 R HN 0.257 nan 8.270 nan 0.000 0.449 299 V N -0.704 119.246 119.914 0.060 0.000 2.515 299 V HA -0.078 4.042 4.120 -0.000 0.000 0.250 299 V C 0.883 176.993 176.094 0.026 0.000 1.058 299 V CA 0.815 63.134 62.300 0.032 0.000 1.064 299 V CB -0.424 31.418 31.823 0.031 0.000 0.675 299 V HN 0.076 nan 8.190 nan 0.000 0.461 300 N N 0.000 118.719 118.700 0.032 0.000 1.763 300 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 300 N CA 0.000 53.065 53.050 0.025 0.000 0.885 300 N CB 0.000 38.502 38.487 0.026 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667