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 1t5p_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAXXXXXXXX XXXTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.291 177.300 -0.015 0.000 1.155 10 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 10 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 11 Q N -0.593 119.199 119.800 -0.013 0.000 1.969 11 Q HA 0.029 4.373 4.340 0.007 0.000 0.198 11 Q C -0.143 175.847 176.000 -0.018 0.000 0.978 11 Q CA 0.870 56.664 55.803 -0.014 0.000 0.830 11 Q CB -0.147 28.584 28.738 -0.012 0.000 0.896 11 Q HN 0.478 nan 8.270 nan 0.000 0.431 12 D N 1.298 121.687 120.400 -0.019 0.000 2.443 12 D HA -0.043 4.601 4.640 0.007 0.000 0.239 12 D C 0.922 177.202 176.300 -0.035 0.000 1.136 12 D CA -0.066 53.920 54.000 -0.024 0.000 0.879 12 D CB 1.113 41.903 40.800 -0.018 0.000 1.195 12 D HN 0.036 nan 8.370 nan 0.000 0.443 13 L N 2.777 123.974 121.223 -0.043 0.000 2.131 13 L HA -0.197 4.147 4.340 0.007 0.000 0.210 13 L C 2.133 178.948 176.870 -0.092 0.000 1.092 13 L CA 1.752 56.555 54.840 -0.061 0.000 0.759 13 L CB -0.731 41.293 42.059 -0.059 0.000 0.903 13 L HN 0.431 nan 8.230 nan 0.000 0.435 14 S N -0.559 115.100 115.700 -0.070 0.000 2.353 14 S HA -0.250 4.224 4.470 0.007 0.000 0.222 14 S C 1.925 176.497 174.600 -0.046 0.000 1.035 14 S CA 1.743 59.906 58.200 -0.062 0.000 1.025 14 S CB -0.388 62.815 63.200 0.005 0.000 0.902 14 S HN 0.687 nan 8.310 nan 0.000 0.440 15 E N 0.571 120.756 120.200 -0.024 0.000 2.106 15 E HA -0.042 4.312 4.350 0.007 0.000 0.192 15 E C 2.400 178.984 176.600 -0.027 0.000 0.984 15 E CA 0.936 57.329 56.400 -0.012 0.000 0.806 15 E CB -0.323 29.372 29.700 -0.009 0.000 0.750 15 E HN 0.665 nan 8.360 nan 0.000 0.458 16 A N 0.983 123.776 122.820 -0.046 0.000 1.933 16 A HA -0.144 4.180 4.320 0.007 0.000 0.218 16 A C 2.144 179.686 177.584 -0.070 0.000 1.175 16 A CA 0.957 52.964 52.037 -0.051 0.000 0.628 16 A CB -0.504 18.465 19.000 -0.052 0.000 0.814 16 A HN 0.127 nan 8.150 nan 0.000 0.444 17 L N -0.825 120.326 121.223 -0.120 0.000 2.027 17 L HA -0.184 4.160 4.340 0.007 0.000 0.206 17 L C 2.594 179.443 176.870 -0.035 0.000 1.074 17 L CA 1.867 56.603 54.840 -0.173 0.000 0.745 17 L CB -0.365 41.378 42.059 -0.526 0.000 0.898 17 L HN 0.441 nan 8.230 nan 0.000 0.433 18 K N 0.678 121.093 120.400 0.024 0.000 2.032 18 K HA -0.273 4.051 4.320 0.007 0.000 0.209 18 K C 2.008 178.630 176.600 0.037 0.000 1.048 18 K CA 1.934 58.285 56.287 0.107 0.000 0.927 18 K CB -0.181 32.375 32.500 0.093 0.000 0.712 18 K HN 0.281 nan 8.250 nan 0.000 0.441 19 E N -0.350 119.850 120.200 0.001 0.000 2.038 19 E HA -0.238 4.116 4.350 0.007 0.000 0.195 19 E C 1.862 178.439 176.600 -0.039 0.000 1.000 19 E CA 1.373 57.763 56.400 -0.017 0.000 0.803 19 E CB -0.348 29.340 29.700 -0.020 0.000 0.750 19 E HN 0.422 nan 8.360 nan 0.000 0.448 20 A N 0.470 123.257 122.820 -0.055 0.000 1.948 20 A HA -0.179 4.145 4.320 0.007 0.000 0.220 20 A C 2.284 179.768 177.584 -0.166 0.000 1.177 20 A CA 2.168 54.150 52.037 -0.092 0.000 0.636 20 A CB -1.104 17.843 19.000 -0.089 0.000 0.815 20 A HN 0.502 nan 8.150 nan 0.000 0.449 21 T N -3.267 111.185 114.554 -0.169 0.000 3.393 21 T HA 0.234 4.588 4.350 0.007 0.000 0.248 21 T C 1.075 175.715 174.700 -0.101 0.000 0.992 21 T CA 0.517 62.412 62.100 -0.343 0.000 0.929 21 T CB 0.273 69.034 68.868 -0.179 0.000 1.065 21 T HN 0.410 nan 8.240 nan 0.000 0.597 22 K N 1.227 121.591 120.400 -0.061 0.000 2.309 22 K HA 0.121 4.445 4.320 0.007 0.000 0.210 22 K C 1.831 178.440 176.600 0.015 0.000 1.114 22 K CA 0.254 56.544 56.287 0.004 0.000 0.912 22 K CB -0.205 32.288 32.500 -0.012 0.000 1.198 22 K HN 0.257 nan 8.250 nan 0.000 0.471 23 E N 2.007 122.193 120.200 -0.023 0.000 2.510 23 E HA -0.078 4.276 4.350 0.007 0.000 0.202 23 E C 1.287 177.875 176.600 -0.019 0.000 1.072 23 E CA 0.972 57.363 56.400 -0.015 0.000 0.883 23 E CB 0.217 29.901 29.700 -0.026 0.000 0.818 23 E HN 0.238 nan 8.360 nan 0.000 0.548 24 V N -2.730 117.152 119.914 -0.054 0.000 3.432 24 V HA 0.208 4.332 4.120 0.007 0.000 0.298 24 V C 1.339 177.456 176.094 0.039 0.000 1.464 24 V CA -0.130 62.131 62.300 -0.066 0.000 1.046 24 V CB 0.159 31.837 31.823 -0.241 0.000 0.887 24 V HN 0.143 nan 8.190 nan 0.000 0.441 25 H N 0.894 119.965 119.070 0.002 0.000 2.537 25 H HA 0.395 4.956 4.556 0.009 0.000 0.295 25 H C 0.889 176.286 175.328 0.115 0.000 1.054 25 H CA 1.076 57.211 56.048 0.144 0.000 1.156 25 H CB 0.495 30.341 29.762 0.140 0.000 1.468 25 H HN 0.553 nan 8.280 nan 0.000 0.551 26 T N -1.118 113.541 114.554 0.175 0.000 2.964 26 T HA 0.095 4.449 4.350 0.007 0.000 0.250 26 T C 0.776 175.529 174.700 0.089 0.000 0.982 26 T CA -0.249 61.931 62.100 0.134 0.000 0.959 26 T CB 1.139 70.066 68.868 0.098 0.000 1.141 26 T HN 0.320 nan 8.240 nan 0.000 0.494 27 Q N 1.001 120.851 119.800 0.084 0.000 2.474 27 Q HA 0.461 4.805 4.340 0.007 0.000 0.256 27 Q C 0.370 176.416 176.000 0.077 0.000 1.048 27 Q CA 0.470 56.317 55.803 0.074 0.000 0.922 27 Q CB 0.194 28.977 28.738 0.076 0.000 1.288 27 Q HN 0.459 nan 8.270 nan 0.000 0.484 28 A N 1.594 124.456 122.820 0.071 0.000 2.917 28 A HA -0.170 4.154 4.320 0.007 0.000 0.286 28 A C -0.259 177.349 177.584 0.041 0.000 1.435 28 A CA 0.722 52.804 52.037 0.075 0.000 0.737 28 A CB -1.819 17.259 19.000 0.131 0.000 1.049 28 A HN 0.753 nan 8.150 nan 0.000 0.483 29 E N -0.200 120.019 120.200 0.032 0.000 2.349 29 E HA 0.202 4.556 4.350 0.007 0.000 0.201 29 E C 0.940 177.549 176.600 0.015 0.000 1.087 29 E CA 0.127 56.535 56.400 0.014 0.000 1.128 29 E CB -0.132 29.581 29.700 0.021 0.000 1.188 29 E HN 0.646 nan 8.360 nan 0.000 0.445 30 N N 0.738 119.454 118.700 0.026 0.000 2.457 30 N HA 0.047 4.791 4.740 0.007 0.000 0.180 30 N C 0.073 175.599 175.510 0.026 0.000 1.050 30 N CA 0.735 53.805 53.050 0.033 0.000 0.906 30 N CB 0.334 38.852 38.487 0.051 0.000 0.968 30 N HN 0.288 nan 8.380 nan 0.000 0.445 44 R N 0.371 120.881 120.500 0.017 0.000 2.056 44 R HA -0.030 4.314 4.340 0.007 0.000 0.227 44 R C 1.289 177.593 176.300 0.007 0.000 1.149 44 R CA 2.111 58.220 56.100 0.015 0.000 0.937 44 R CB -0.801 29.536 30.300 0.062 0.000 0.835 44 R HN 0.779 nan 8.270 nan 0.000 0.430 45 D N -0.584 119.823 120.400 0.012 0.000 2.292 45 D HA -0.154 4.490 4.640 0.007 0.000 0.205 45 D C 1.516 177.833 176.300 0.028 0.000 0.994 45 D CA 1.519 55.525 54.000 0.009 0.000 0.897 45 D CB -0.301 40.514 40.800 0.025 0.000 0.907 45 D HN 0.558 nan 8.370 nan 0.000 0.467 46 G N -0.792 108.034 108.800 0.042 0.000 2.411 46 G HA2 -0.188 3.776 3.960 0.007 0.000 0.213 46 G HA3 -0.188 3.776 3.960 0.007 0.000 0.213 46 G C 1.357 176.288 174.900 0.051 0.000 1.166 46 G CA -0.139 44.996 45.100 0.058 0.000 0.802 46 G HN 0.235 nan 8.290 nan 0.000 0.533 47 F N 1.826 121.690 119.950 -0.143 0.000 2.171 47 F HA 0.059 4.545 4.527 -0.068 0.000 0.300 47 F C 2.605 178.228 175.800 -0.294 0.000 1.090 47 F CA 1.455 59.312 58.000 -0.239 0.000 1.293 47 F CB 0.068 38.820 39.000 -0.412 0.000 1.013 47 F HN 0.024 nan 8.300 nan 0.000 0.486 48 K N -0.057 120.230 120.400 -0.188 0.000 2.211 48 K HA -0.127 4.197 4.320 0.007 0.000 0.203 48 K C 2.092 178.738 176.600 0.077 0.000 1.050 48 K CA 1.210 57.416 56.287 -0.135 0.000 0.945 48 K CB -0.257 32.124 32.500 -0.199 0.000 0.732 48 K HN 0.362 nan 8.250 nan 0.000 0.451 49 L N 0.724 121.970 121.223 0.039 0.000 2.131 49 L HA -0.123 4.221 4.340 0.007 0.000 0.206 49 L C 2.353 179.232 176.870 0.016 0.000 1.087 49 L CA 0.732 55.622 54.840 0.084 0.000 0.767 49 L CB -0.306 41.805 42.059 0.087 0.000 0.917 49 L HN 0.070 nan 8.230 nan 0.000 0.441 50 V N -4.111 115.759 119.914 -0.073 0.000 2.667 50 V HA -0.178 3.946 4.120 0.007 0.000 0.252 50 V C 2.375 178.324 176.094 -0.241 0.000 1.065 50 V CA 0.883 63.125 62.300 -0.098 0.000 1.083 50 V CB -0.408 31.356 31.823 -0.099 0.000 0.692 50 V HN 0.271 nan 8.190 nan 0.000 0.468 51 M N 1.183 120.569 119.600 -0.357 0.000 2.193 51 M HA 0.157 4.641 4.480 0.007 0.000 0.265 51 M C 2.525 178.699 176.300 -0.210 0.000 1.071 51 M CA 2.063 57.133 55.300 -0.383 0.000 1.140 51 M CB -1.461 30.890 32.600 -0.416 0.000 1.369 51 M HN 0.509 nan 8.290 nan 0.000 0.423 52 A N -0.137 122.627 122.820 -0.093 0.000 1.902 52 A HA -0.111 4.214 4.320 0.007 0.000 0.217 52 A C 2.531 180.088 177.584 -0.044 0.000 1.181 52 A CA 2.076 54.052 52.037 -0.102 0.000 0.623 52 A CB -0.844 18.125 19.000 -0.052 0.000 0.818 52 A HN 0.455 nan 8.150 nan 0.000 0.443 53 S N -0.023 115.690 115.700 0.021 0.000 2.353 53 S HA -0.160 4.314 4.470 0.007 0.000 0.222 53 S C 1.825 176.396 174.600 -0.048 0.000 1.035 53 S CA 1.694 59.929 58.200 0.058 0.000 1.025 53 S CB -0.545 62.664 63.200 0.016 0.000 0.902 53 S HN 0.518 nan 8.310 nan 0.000 0.440 54 L N -0.186 120.951 121.223 -0.144 0.000 2.127 54 L HA -0.156 4.188 4.340 0.007 0.000 0.211 54 L C 2.308 179.118 176.870 -0.100 0.000 1.089 54 L CA 1.416 56.137 54.840 -0.198 0.000 0.757 54 L CB -0.592 41.211 42.059 -0.426 0.000 0.899 54 L HN 0.353 nan 8.230 nan 0.000 0.434 55 Y N 0.572 120.716 120.300 -0.261 0.000 2.133 55 Y HA -0.282 4.270 4.550 0.003 0.000 0.287 55 Y C 2.652 178.436 175.900 -0.192 0.000 1.134 55 Y CA 1.848 59.802 58.100 -0.242 0.000 1.133 55 Y CB -0.513 37.742 38.460 -0.343 0.000 0.987 55 Y HN 0.170 nan 8.280 nan 0.000 0.502 56 H N -0.561 118.442 119.070 -0.111 0.000 2.387 56 H HA -0.159 4.400 4.556 0.005 0.000 0.299 56 H C 2.262 177.416 175.328 -0.291 0.000 1.099 56 H CA 1.931 57.840 56.048 -0.233 0.000 1.315 56 H CB -0.199 29.519 29.762 -0.074 0.000 1.380 56 H HN 0.350 nan 8.280 nan 0.000 0.513 57 I N -0.454 119.981 120.570 -0.224 0.000 2.202 57 I HA -0.283 3.891 4.170 0.007 0.000 0.242 57 I C 1.571 177.401 176.117 -0.478 0.000 1.091 57 I CA 1.196 62.193 61.300 -0.505 0.000 1.368 57 I CB -0.198 37.327 38.000 -0.793 0.000 1.058 57 I HN 0.246 nan 8.210 nan 0.000 0.410 58 Y N 0.066 120.171 120.300 -0.326 0.000 2.373 58 Y HA -0.140 4.411 4.550 0.000 0.000 0.293 58 Y C 2.434 178.211 175.900 -0.206 0.000 1.129 58 Y CA 0.913 58.873 58.100 -0.234 0.000 1.226 58 Y CB -0.448 37.911 38.460 -0.169 0.000 1.000 58 Y HN -0.095 nan 8.280 nan 0.000 0.549 59 V N -0.593 119.213 119.914 -0.179 0.000 2.295 59 V HA -0.331 3.793 4.120 0.007 0.000 0.246 59 V C 2.433 178.468 176.094 -0.099 0.000 1.049 59 V CA 1.833 64.018 62.300 -0.192 0.000 1.024 59 V CB -1.184 30.426 31.823 -0.355 0.000 0.648 59 V HN 0.441 nan 8.190 nan 0.000 0.447 60 A N -0.379 122.342 122.820 -0.165 0.000 1.897 60 A HA -0.144 4.180 4.320 0.007 0.000 0.215 60 A C 2.127 179.608 177.584 -0.172 0.000 1.181 60 A CA 1.865 53.778 52.037 -0.207 0.000 0.620 60 A CB -0.566 18.139 19.000 -0.492 0.000 0.821 60 A HN 0.439 nan 8.150 nan 0.000 0.443 61 L N 0.168 121.274 121.223 -0.195 0.000 1.989 61 L HA -0.155 4.189 4.340 0.007 0.000 0.211 61 L C 2.089 178.984 176.870 0.042 0.000 1.071 61 L CA 2.594 57.365 54.840 -0.116 0.000 0.749 61 L CB -0.774 41.169 42.059 -0.195 0.000 0.890 61 L HN 0.515 nan 8.230 nan 0.000 0.431 62 E N -0.846 119.426 120.200 0.120 0.000 2.204 62 E HA -0.260 4.095 4.350 0.007 0.000 0.194 62 E C 2.029 178.704 176.600 0.125 0.000 0.989 62 E CA 1.111 57.632 56.400 0.201 0.000 0.824 62 E CB -0.021 29.825 29.700 0.243 0.000 0.756 62 E HN 0.688 nan 8.360 nan 0.000 0.477 63 E N 0.773 121.019 120.200 0.076 0.000 2.072 63 E HA -0.207 4.147 4.350 0.007 0.000 0.191 63 E C 1.704 178.334 176.600 0.050 0.000 0.985 63 E CA 0.891 57.333 56.400 0.069 0.000 0.801 63 E CB 0.184 29.938 29.700 0.091 0.000 0.750 63 E HN 0.073 nan 8.360 nan 0.000 0.452 64 E N 0.628 120.852 120.200 0.040 0.000 2.150 64 E HA -0.135 4.219 4.350 0.007 0.000 0.193 64 E C 2.201 178.742 176.600 -0.098 0.000 0.985 64 E CA 0.681 57.077 56.400 -0.007 0.000 0.814 64 E CB -0.149 29.544 29.700 -0.013 0.000 0.752 64 E HN 0.464 nan 8.360 nan 0.000 0.466 65 I N 1.216 121.731 120.570 -0.092 0.000 2.226 65 I HA -0.233 3.942 4.170 0.007 0.000 0.245 65 I C 2.326 178.403 176.117 -0.067 0.000 1.100 65 I CA 0.978 62.169 61.300 -0.182 0.000 1.374 65 I CB -0.048 38.010 38.000 0.096 0.000 1.057 65 I HN -0.007 nan 8.210 nan 0.000 0.413 66 E N 0.504 120.722 120.200 0.030 0.000 2.077 66 E HA -0.244 4.110 4.350 0.007 0.000 0.193 66 E C 2.172 178.731 176.600 -0.069 0.000 0.989 66 E CA 0.930 57.335 56.400 0.008 0.000 0.800 66 E CB -0.361 29.373 29.700 0.057 0.000 0.746 66 E HN 0.400 nan 8.360 nan 0.000 0.452 67 R N 0.833 121.300 120.500 -0.055 0.000 2.120 67 R HA -0.094 4.250 4.340 0.007 0.000 0.234 67 R C 0.406 176.660 176.300 -0.077 0.000 1.123 67 R CA 1.384 57.450 56.100 -0.057 0.000 0.975 67 R CB -0.016 30.260 30.300 -0.040 0.000 0.866 67 R HN 0.056 nan 8.270 nan 0.000 0.446 68 N N 0.113 118.744 118.700 -0.114 0.000 2.234 68 N HA 0.017 4.761 4.740 0.007 0.000 0.227 68 N C 0.506 175.977 175.510 -0.065 0.000 1.151 68 N CA -0.189 52.806 53.050 -0.092 0.000 0.865 68 N CB 0.861 39.279 38.487 -0.115 0.000 1.066 68 N HN 0.290 nan 8.380 nan 0.000 0.515 69 K N 0.605 120.899 120.400 -0.176 0.000 2.280 69 K HA -0.045 4.279 4.320 0.007 0.000 0.202 69 K C 0.817 177.278 176.600 -0.232 0.000 1.047 69 K CA 1.218 57.293 56.287 -0.352 0.000 0.942 69 K CB 0.134 32.003 32.500 -1.051 0.000 0.739 69 K HN 0.248 nan 8.250 nan 0.000 0.457 70 E N 1.494 121.614 120.200 -0.133 0.000 2.481 70 E HA 0.023 4.377 4.350 0.007 0.000 0.198 70 E C -0.350 176.237 176.600 -0.021 0.000 1.027 70 E CA -0.168 56.186 56.400 -0.077 0.000 0.900 70 E CB 0.814 30.470 29.700 -0.074 0.000 0.993 70 E HN 0.389 nan 8.360 nan 0.000 0.482 71 S N 1.306 117.012 115.700 0.011 0.000 2.580 71 S HA 0.136 4.611 4.470 0.007 0.000 0.274 71 S C -1.457 173.171 174.600 0.048 0.000 1.329 71 S CA -1.223 56.996 58.200 0.032 0.000 1.036 71 S CB 1.146 64.376 63.200 0.050 0.000 0.919 71 S HN -0.111 nan 8.310 nan 0.000 0.515 72 P HA -0.074 nan 4.420 nan 0.000 0.222 72 P C 1.505 178.826 177.300 0.035 0.000 1.147 72 P CA 0.989 64.101 63.100 0.020 0.000 0.790 72 P CB -0.352 31.355 31.700 0.010 0.000 0.780 73 V N -5.958 114.000 119.914 0.073 0.000 3.380 73 V HA 0.086 4.210 4.120 0.007 0.000 0.268 73 V C 1.608 177.805 176.094 0.171 0.000 1.168 73 V CA 1.007 63.366 62.300 0.099 0.000 1.156 73 V CB -1.356 30.533 31.823 0.111 0.000 0.785 73 V HN -0.049 nan 8.190 nan 0.000 0.487 74 F N -0.118 119.844 119.950 0.020 0.000 2.835 74 F HA 0.619 5.149 4.527 0.005 0.000 0.341 74 F C 2.212 178.028 175.800 0.027 0.000 0.940 74 F CA 0.386 58.412 58.000 0.044 0.000 1.125 74 F CB 0.098 39.140 39.000 0.069 0.000 0.974 74 F HN 0.085 nan 8.300 nan 0.000 0.601 75 A N 1.677 124.524 122.820 0.045 0.000 1.915 75 A HA -0.219 4.105 4.320 0.007 0.000 0.220 75 A C -0.427 177.062 177.584 -0.158 0.000 1.198 75 A CA 2.556 54.580 52.037 -0.022 0.000 0.647 75 A CB -2.172 16.814 19.000 -0.023 0.000 0.825 75 A HN 0.375 nan 8.150 nan 0.000 0.456 76 P HA -0.098 nan 4.420 nan 0.000 0.218 76 P C 1.083 178.144 177.300 -0.398 0.000 1.148 76 P CA 1.734 64.680 63.100 -0.256 0.000 0.822 76 P CB -0.144 31.443 31.700 -0.189 0.000 0.784 77 V N -5.793 113.791 119.914 -0.549 0.000 3.177 77 V HA 0.238 4.362 4.120 0.007 0.000 0.342 77 V C 0.009 175.876 176.094 -0.379 0.000 1.379 77 V CA -0.749 61.219 62.300 -0.554 0.000 1.191 77 V CB -1.618 29.787 31.823 -0.698 0.000 1.167 77 V HN -0.073 nan 8.190 nan 0.000 0.471 78 Y N 1.828 121.809 120.300 -0.531 0.000 2.504 78 Y HA 0.624 5.178 4.550 0.007 0.000 0.351 78 Y C -0.688 174.991 175.900 -0.368 0.000 0.988 78 Y CA -1.803 56.208 58.100 -0.148 0.000 1.239 78 Y CB 0.542 38.995 38.460 -0.012 0.000 1.128 78 Y HN 0.295 nan 8.280 nan 0.000 0.525 79 F N 8.972 128.785 119.950 -0.228 0.000 2.584 79 F HA 0.314 4.845 4.527 0.007 0.000 0.328 79 F C -1.612 174.017 175.800 -0.287 0.000 1.407 79 F CA -2.124 55.776 58.000 -0.168 0.000 1.145 79 F CB 0.753 39.864 39.000 0.185 0.000 1.440 79 F HN 0.397 nan 8.300 nan 0.000 0.580 80 P HA -0.230 nan 4.420 nan 0.000 0.214 80 P C 1.146 178.467 177.300 0.036 0.000 1.163 80 P CA 1.868 64.811 63.100 -0.262 0.000 0.889 80 P CB 0.545 32.025 31.700 -0.367 0.000 0.790 81 E N 0.209 120.439 120.200 0.050 0.000 2.072 81 E HA -0.142 4.212 4.350 0.007 0.000 0.190 81 E C 2.039 178.722 176.600 0.138 0.000 0.982 81 E CA 1.100 57.592 56.400 0.155 0.000 0.803 81 E CB -0.541 29.212 29.700 0.088 0.000 0.755 81 E HN 0.382 nan 8.360 nan 0.000 0.453 82 E N 0.486 120.714 120.200 0.047 0.000 2.106 82 E HA -0.072 4.282 4.350 0.007 0.000 0.192 82 E C 1.936 178.457 176.600 -0.131 0.000 0.984 82 E CA 0.802 57.123 56.400 -0.132 0.000 0.806 82 E CB -0.021 29.472 29.700 -0.344 0.000 0.750 82 E HN 0.192 nan 8.360 nan 0.000 0.458 83 L N 0.237 121.429 121.223 -0.051 0.000 2.701 83 L HA 0.137 4.481 4.340 0.007 0.000 0.238 83 L C 0.703 177.605 176.870 0.055 0.000 1.106 83 L CA -0.400 54.437 54.840 -0.004 0.000 0.898 83 L CB -0.237 41.590 42.059 -0.388 0.000 1.188 83 L HN 0.256 nan 8.230 nan 0.000 0.508 84 H N 0.540 119.619 119.070 0.016 0.000 3.092 84 H HA -0.017 4.544 4.556 0.008 0.000 0.332 84 H C 0.248 175.537 175.328 -0.065 0.000 1.029 84 H CA 0.311 56.392 56.048 0.055 0.000 1.376 84 H CB 1.024 30.811 29.762 0.041 0.000 1.329 84 H HN 0.030 nan 8.280 nan 0.000 0.598 85 R N 2.008 122.439 120.500 -0.115 0.000 2.521 85 R HA 0.092 4.436 4.340 0.007 0.000 0.289 85 R C 2.181 178.366 176.300 -0.191 0.000 0.936 85 R CA 0.152 56.026 56.100 -0.376 0.000 1.089 85 R CB 0.152 29.982 30.300 -0.783 0.000 1.348 85 R HN 0.752 nan 8.270 nan 0.000 0.536 86 K N 0.275 120.675 120.400 0.001 0.000 2.009 86 K HA -0.121 4.203 4.320 0.007 0.000 0.210 86 K C 1.684 178.357 176.600 0.122 0.000 1.049 86 K CA 1.831 58.162 56.287 0.074 0.000 0.929 86 K CB -0.127 32.435 32.500 0.103 0.000 0.714 86 K HN 0.173 nan 8.250 nan 0.000 0.440 87 A N 0.787 123.689 122.820 0.137 0.000 1.940 87 A HA -0.128 4.196 4.320 0.007 0.000 0.219 87 A C 2.283 179.873 177.584 0.009 0.000 1.176 87 A CA 1.981 54.081 52.037 0.105 0.000 0.631 87 A CB -0.759 18.338 19.000 0.161 0.000 0.814 87 A HN 0.522 nan 8.150 nan 0.000 0.446 88 A N -0.512 122.274 122.820 -0.056 0.000 1.897 88 A HA 0.064 4.388 4.320 0.007 0.000 0.215 88 A C 2.098 179.644 177.584 -0.063 0.000 1.181 88 A CA 1.292 53.278 52.037 -0.086 0.000 0.620 88 A CB -0.515 18.386 19.000 -0.165 0.000 0.821 88 A HN 0.449 nan 8.150 nan 0.000 0.443 89 L N -0.711 120.476 121.223 -0.061 0.000 2.275 89 L HA -0.157 4.187 4.340 0.007 0.000 0.215 89 L C 2.472 179.199 176.870 -0.238 0.000 1.119 89 L CA 1.136 55.916 54.840 -0.100 0.000 0.790 89 L CB -0.325 41.713 42.059 -0.034 0.000 0.919 89 L HN 0.491 nan 8.230 nan 0.000 0.443 90 E N -0.823 119.256 120.200 -0.202 0.000 2.076 90 E HA -0.180 4.174 4.350 0.007 0.000 0.190 90 E C 2.245 178.554 176.600 -0.485 0.000 0.979 90 E CA 0.607 56.729 56.400 -0.465 0.000 0.807 90 E CB 0.119 29.777 29.700 -0.071 0.000 0.761 90 E HN 0.410 nan 8.360 nan 0.000 0.454 91 Q N 0.955 120.623 119.800 -0.220 0.000 2.030 91 Q HA -0.187 4.157 4.340 0.007 0.000 0.204 91 Q C 1.810 177.716 176.000 -0.157 0.000 0.986 91 Q CA 1.340 57.049 55.803 -0.157 0.000 0.843 91 Q CB -0.418 28.271 28.738 -0.081 0.000 0.904 91 Q HN 0.279 nan 8.270 nan 0.000 0.420 92 D N 0.423 120.776 120.400 -0.078 0.000 2.104 92 D HA -0.133 4.511 4.640 0.007 0.000 0.194 92 D C 1.890 178.283 176.300 0.154 0.000 0.994 92 D CA 0.686 54.754 54.000 0.114 0.000 0.830 92 D CB -0.173 40.781 40.800 0.256 0.000 0.959 92 D HN 0.077 nan 8.370 nan 0.000 0.452 93 L N 0.376 121.484 121.223 -0.191 0.000 2.362 93 L HA 0.016 4.360 4.340 0.007 0.000 0.219 93 L C 2.119 178.716 176.870 -0.454 0.000 1.134 93 L CA 0.672 55.337 54.840 -0.291 0.000 0.807 93 L CB -0.737 40.843 42.059 -0.798 0.000 0.927 93 L HN -0.052 nan 8.230 nan 0.000 0.447 94 A N -1.802 120.649 122.820 -0.615 0.000 1.975 94 A HA -0.157 4.167 4.320 0.007 0.000 0.215 94 A C 2.138 179.685 177.584 -0.060 0.000 1.170 94 A CA 0.818 52.615 52.037 -0.400 0.000 0.656 94 A CB -0.640 18.192 19.000 -0.280 0.000 0.821 94 A HN 0.380 nan 8.150 nan 0.000 0.449 95 F N -1.055 118.762 119.950 -0.221 0.000 2.187 95 F HA -0.010 4.516 4.527 -0.001 0.000 0.295 95 F C 1.766 177.368 175.800 -0.331 0.000 1.091 95 F CA 1.118 58.931 58.000 -0.313 0.000 1.308 95 F CB -0.286 38.420 39.000 -0.490 0.000 1.030 95 F HN 0.350 nan 8.300 nan 0.000 0.487 96 W N -1.520 119.747 121.300 -0.056 0.000 2.453 96 W HA -0.054 4.634 4.660 0.047 0.000 0.289 96 W C 1.545 177.908 176.519 -0.260 0.000 1.215 96 W CA 0.875 58.112 57.345 -0.180 0.000 1.297 96 W CB -0.582 28.899 29.460 0.034 0.000 1.113 96 W HN -0.044 nan 8.180 nan 0.000 0.551 97 Y N -0.079 120.311 120.300 0.150 0.000 2.467 97 Y HA 0.408 4.959 4.550 0.002 0.000 0.250 97 Y C 1.325 177.298 175.900 0.122 0.000 1.155 97 Y CA 0.364 58.553 58.100 0.149 0.000 1.249 97 Y CB 0.210 38.805 38.460 0.225 0.000 1.146 97 Y HN -0.071 nan 8.280 nan 0.000 0.524 98 G N 1.133 110.039 108.800 0.177 0.000 2.757 98 G HA2 -0.212 3.752 3.960 0.007 0.000 0.638 98 G HA3 -0.212 3.752 3.960 0.007 0.000 0.638 98 G C -1.829 173.235 174.900 0.274 0.000 1.344 98 G CA -0.503 44.680 45.100 0.139 0.000 0.855 98 G HN 0.041 nan 8.290 nan 0.000 0.537 99 P HA -0.128 nan 4.420 nan 0.000 0.218 99 P C 1.040 178.467 177.300 0.210 0.000 1.146 99 P CA 1.371 64.609 63.100 0.231 0.000 0.813 99 P CB 0.036 31.805 31.700 0.116 0.000 0.778 100 R N -0.175 120.403 120.500 0.130 0.000 2.831 100 R HA 0.118 4.462 4.340 0.007 0.000 0.337 100 R C 1.880 178.149 176.300 -0.052 0.000 1.200 100 R CA -0.371 55.712 56.100 -0.027 0.000 1.088 100 R CB -0.724 29.565 30.300 -0.018 0.000 1.397 100 R HN 0.359 nan 8.270 nan 0.000 0.581 101 W N 0.567 121.873 121.300 0.010 0.000 2.321 101 W HA -0.257 4.408 4.660 0.009 0.000 0.306 101 W C 0.678 177.119 176.519 -0.129 0.000 1.217 101 W CA 0.971 58.302 57.345 -0.023 0.000 1.257 101 W CB -0.863 28.581 29.460 -0.027 0.000 1.145 101 W HN 0.225 nan 8.180 nan 0.000 0.509 102 Q N 0.847 119.987 119.800 -1.100 0.000 2.248 102 Q HA -0.207 4.137 4.340 0.007 0.000 0.208 102 Q C 1.981 177.748 176.000 -0.387 0.000 0.984 102 Q CA 2.286 57.529 55.803 -0.933 0.000 0.875 102 Q CB -0.328 27.736 28.738 -1.124 0.000 0.910 102 Q HN 0.597 nan 8.270 nan 0.000 0.433 103 E N -0.296 119.738 120.200 -0.276 0.000 2.140 103 E HA -0.048 4.306 4.350 0.007 0.000 0.191 103 E C 1.977 178.541 176.600 -0.059 0.000 0.973 103 E CA 0.519 56.838 56.400 -0.135 0.000 0.829 103 E CB 0.259 29.898 29.700 -0.101 0.000 0.781 103 E HN 0.077 nan 8.360 nan 0.000 0.466 104 V N 2.259 122.156 119.914 -0.028 0.000 2.599 104 V HA 0.036 4.161 4.120 0.007 0.000 0.245 104 V C 1.082 177.183 176.094 0.012 0.000 1.046 104 V CA 0.229 62.559 62.300 0.050 0.000 1.065 104 V CB -0.174 31.747 31.823 0.163 0.000 0.703 104 V HN 0.186 nan 8.190 nan 0.000 0.464 105 I N 1.620 122.082 120.570 -0.181 0.000 2.993 105 I HA 0.201 4.375 4.170 0.007 0.000 0.301 105 I C -1.679 174.415 176.117 -0.038 0.000 1.229 105 I CA -1.118 59.939 61.300 -0.404 0.000 1.435 105 I CB -0.485 37.208 38.000 -0.512 0.000 1.328 105 I HN 0.149 nan 8.210 nan 0.000 0.584 106 P HA 0.230 nan 4.420 nan 0.000 0.278 106 P C -1.579 175.885 177.300 0.273 0.000 1.266 106 P CA -0.110 63.080 63.100 0.150 0.000 0.807 106 P CB 1.001 32.787 31.700 0.144 0.000 1.094 107 Y N 0.303 120.594 120.300 -0.016 0.000 2.294 107 Y HA 0.287 4.839 4.550 0.004 0.000 0.329 107 Y C -0.548 175.286 175.900 -0.110 0.000 1.135 107 Y CA -0.584 57.412 58.100 -0.174 0.000 1.213 107 Y CB 0.531 38.792 38.460 -0.332 0.000 1.141 107 Y HN 0.479 nan 8.280 nan 0.000 0.446 108 T N 2.760 117.193 114.554 -0.202 0.000 2.912 108 T HA 0.482 4.836 4.350 0.007 0.000 0.280 108 T C -2.217 172.273 174.700 -0.350 0.000 0.989 108 T CA -2.244 59.723 62.100 -0.222 0.000 0.995 108 T CB 2.170 70.982 68.868 -0.094 0.000 1.077 108 T HN 0.269 nan 8.240 nan 0.000 0.531 109 P HA -0.051 nan 4.420 nan 0.000 0.216 109 P C 1.605 178.792 177.300 -0.189 0.000 1.153 109 P CA 1.676 64.646 63.100 -0.217 0.000 0.858 109 P CB -0.289 31.327 31.700 -0.140 0.000 0.789 110 A N -1.364 121.370 122.820 -0.144 0.000 1.969 110 A HA -0.163 4.161 4.320 0.007 0.000 0.218 110 A C 2.132 179.664 177.584 -0.087 0.000 1.169 110 A CA 1.626 53.599 52.037 -0.107 0.000 0.635 110 A CB -1.310 17.634 19.000 -0.092 0.000 0.810 110 A HN 0.116 nan 8.150 nan 0.000 0.445 111 M N -1.051 118.479 119.600 -0.117 0.000 2.099 111 M HA -0.194 4.290 4.480 0.007 0.000 0.262 111 M C 2.396 178.640 176.300 -0.093 0.000 1.067 111 M CA 1.591 56.863 55.300 -0.046 0.000 1.124 111 M CB -0.502 32.109 32.600 0.019 0.000 1.353 111 M HN 0.455 nan 8.290 nan 0.000 0.410 112 Q N -0.008 119.570 119.800 -0.371 0.000 2.096 112 Q HA -0.182 4.162 4.340 0.007 0.000 0.204 112 Q C 2.163 178.104 176.000 -0.098 0.000 0.982 112 Q CA 1.501 57.105 55.803 -0.331 0.000 0.850 112 Q CB -0.213 28.248 28.738 -0.463 0.000 0.901 112 Q HN 0.460 nan 8.270 nan 0.000 0.422 113 R N -0.587 119.861 120.500 -0.086 0.000 2.073 113 R HA -0.168 4.176 4.340 0.007 0.000 0.234 113 R C 2.221 178.531 176.300 0.018 0.000 1.134 113 R CA 1.329 57.405 56.100 -0.040 0.000 0.952 113 R CB -0.337 29.927 30.300 -0.061 0.000 0.850 113 R HN 0.273 nan 8.270 nan 0.000 0.433 114 Y N 1.163 121.391 120.300 -0.121 0.000 2.165 114 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 114 Y C 2.136 177.927 175.900 -0.181 0.000 1.155 114 Y CA 0.982 58.998 58.100 -0.140 0.000 1.164 114 Y CB -0.542 37.827 38.460 -0.151 0.000 0.978 114 Y HN -0.205 nan 8.280 nan 0.000 0.513 115 V N 0.249 120.187 119.914 0.041 0.000 2.343 115 V HA -0.314 3.810 4.120 0.007 0.000 0.247 115 V C 2.342 178.337 176.094 -0.163 0.000 1.051 115 V CA 2.249 64.472 62.300 -0.129 0.000 1.036 115 V CB -0.478 31.340 31.823 -0.007 0.000 0.654 115 V HN 0.317 nan 8.190 nan 0.000 0.451 116 K N -0.334 120.056 120.400 -0.017 0.000 2.025 116 K HA -0.203 4.121 4.320 0.007 0.000 0.207 116 K C 2.384 178.988 176.600 0.007 0.000 1.049 116 K CA 1.387 57.697 56.287 0.038 0.000 0.933 116 K CB -0.262 32.260 32.500 0.037 0.000 0.714 116 K HN 0.142 nan 8.250 nan 0.000 0.438 117 R N 1.498 121.986 120.500 -0.020 0.000 2.083 117 R HA -0.127 4.217 4.340 0.007 0.000 0.237 117 R C 2.015 178.250 176.300 -0.109 0.000 1.137 117 R CA 1.277 57.357 56.100 -0.034 0.000 0.951 117 R CB -0.881 29.402 30.300 -0.028 0.000 0.851 117 R HN 0.054 nan 8.270 nan 0.000 0.434 118 L N 0.344 121.441 121.223 -0.210 0.000 2.013 118 L HA -0.217 4.127 4.340 0.007 0.000 0.212 118 L C 2.296 179.062 176.870 -0.173 0.000 1.073 118 L CA 1.983 56.632 54.840 -0.318 0.000 0.753 118 L CB -1.111 40.712 42.059 -0.394 0.000 0.890 118 L HN 0.366 nan 8.230 nan 0.000 0.432 119 H N -0.404 118.625 119.070 -0.069 0.000 2.389 119 H HA -0.059 4.502 4.556 0.009 0.000 0.299 119 H C 2.156 177.465 175.328 -0.032 0.000 1.081 119 H CA 1.295 57.315 56.048 -0.047 0.000 1.345 119 H CB 0.038 29.780 29.762 -0.033 0.000 1.393 119 H HN 0.494 nan 8.280 nan 0.000 0.520 120 E N 0.150 120.408 120.200 0.096 0.000 2.031 120 E HA -0.114 4.240 4.350 0.007 0.000 0.193 120 E C 2.419 179.048 176.600 0.049 0.000 0.994 120 E CA 1.237 57.672 56.400 0.058 0.000 0.800 120 E CB -0.059 29.667 29.700 0.043 0.000 0.752 120 E HN 0.105 nan 8.360 nan 0.000 0.447 121 V N 1.078 121.017 119.914 0.043 0.000 2.287 121 V HA -0.217 3.907 4.120 0.007 0.000 0.248 121 V C 2.382 178.504 176.094 0.047 0.000 1.053 121 V CA 2.103 64.440 62.300 0.062 0.000 1.027 121 V CB -0.993 30.889 31.823 0.099 0.000 0.646 121 V HN 0.455 nan 8.190 nan 0.000 0.447 122 G N -0.969 107.848 108.800 0.029 0.000 2.432 122 G HA2 -0.241 3.723 3.960 0.007 0.000 0.219 122 G HA3 -0.241 3.723 3.960 0.007 0.000 0.219 122 G C 1.757 176.666 174.900 0.016 0.000 1.135 122 G CA 0.692 45.799 45.100 0.011 0.000 0.767 122 G HN 0.344 nan 8.290 nan 0.000 0.550 123 R N -0.074 120.443 120.500 0.029 0.000 2.064 123 R HA 0.075 4.419 4.340 0.007 0.000 0.221 123 R C 3.073 179.383 176.300 0.016 0.000 1.136 123 R CA 1.779 57.887 56.100 0.015 0.000 0.980 123 R CB -0.897 29.410 30.300 0.012 0.000 0.876 123 R HN 0.442 nan 8.270 nan 0.000 0.437 124 T N -1.490 113.079 114.554 0.025 0.000 3.010 124 T HA 0.028 4.382 4.350 0.007 0.000 0.252 124 T C 0.466 175.185 174.700 0.032 0.000 1.047 124 T CA 0.472 62.587 62.100 0.025 0.000 1.140 124 T CB 0.052 68.935 68.868 0.026 0.000 0.885 124 T HN 0.386 nan 8.240 nan 0.000 0.464 125 E N 1.412 121.638 120.200 0.044 0.000 3.666 125 E HA 0.259 4.613 4.350 0.007 0.000 0.230 125 E C -2.271 174.372 176.600 0.071 0.000 1.235 125 E CA -1.894 54.538 56.400 0.054 0.000 1.096 125 E CB 1.293 31.026 29.700 0.056 0.000 1.287 125 E HN 0.232 nan 8.360 nan 0.000 0.406 126 P HA -0.225 nan 4.420 nan 0.000 0.219 126 P C 0.439 177.814 177.300 0.126 0.000 1.144 126 P CA 1.293 64.437 63.100 0.073 0.000 0.806 126 P CB 0.320 32.049 31.700 0.048 0.000 0.771 127 E N 0.091 120.358 120.200 0.113 0.000 2.338 127 E HA -0.076 4.278 4.350 0.007 0.000 0.197 127 E C 1.918 178.606 176.600 0.146 0.000 1.007 127 E CA 0.761 57.236 56.400 0.124 0.000 0.849 127 E CB -0.930 28.819 29.700 0.082 0.000 0.774 127 E HN 0.364 nan 8.360 nan 0.000 0.506 128 L N -0.115 121.197 121.223 0.148 0.000 2.585 128 L HA 0.153 4.497 4.340 0.007 0.000 0.226 128 L C 1.658 178.675 176.870 0.244 0.000 1.113 128 L CA -0.204 54.734 54.840 0.163 0.000 0.876 128 L CB -0.103 42.040 42.059 0.141 0.000 1.072 128 L HN 0.131 nan 8.230 nan 0.000 0.468 129 L N 0.191 121.569 121.223 0.259 0.000 2.127 129 L HA -0.174 4.171 4.340 0.007 0.000 0.211 129 L C 2.438 179.593 176.870 0.476 0.000 1.089 129 L CA 1.494 56.509 54.840 0.291 0.000 0.757 129 L CB -0.436 41.669 42.059 0.077 0.000 0.899 129 L HN 0.087 nan 8.230 nan 0.000 0.434 130 V N -0.405 119.826 119.914 0.528 0.000 2.469 130 V HA -0.309 3.815 4.120 0.007 0.000 0.251 130 V C 2.572 178.918 176.094 0.420 0.000 1.064 130 V CA 1.849 64.456 62.300 0.510 0.000 1.066 130 V CB -0.601 31.385 31.823 0.271 0.000 0.667 130 V HN 0.577 nan 8.190 nan 0.000 0.461 131 A N -0.898 122.093 122.820 0.286 0.000 1.883 131 A HA -0.285 4.039 4.320 0.007 0.000 0.217 131 A C 1.936 179.651 177.584 0.218 0.000 1.186 131 A CA 2.338 54.486 52.037 0.186 0.000 0.624 131 A CB -1.016 18.003 19.000 0.031 0.000 0.822 131 A HN 0.786 nan 8.150 nan 0.000 0.444 132 H N -0.874 118.365 119.070 0.281 0.000 2.428 132 H HA 0.199 4.757 4.556 0.005 0.000 0.296 132 H C 2.369 177.841 175.328 0.239 0.000 1.062 132 H CA 1.096 57.281 56.048 0.227 0.000 1.350 132 H CB -0.014 29.844 29.762 0.161 0.000 1.403 132 H HN 0.535 nan 8.280 nan 0.000 0.533 133 A N 0.311 123.440 122.820 0.516 0.000 1.930 133 A HA -0.213 4.111 4.320 0.007 0.000 0.217 133 A C 2.067 180.020 177.584 0.615 0.000 1.175 133 A CA 1.460 53.887 52.037 0.649 0.000 0.627 133 A CB -0.847 18.743 19.000 0.983 0.000 0.815 133 A HN 0.579 nan 8.150 nan 0.000 0.443 134 Y N 1.254 121.818 120.300 0.440 0.000 2.133 134 Y HA -0.177 4.379 4.550 0.011 0.000 0.287 134 Y C 2.607 178.636 175.900 0.215 0.000 1.134 134 Y CA 2.441 60.744 58.100 0.338 0.000 1.133 134 Y CB -0.806 37.851 38.460 0.329 0.000 0.987 134 Y HN 0.289 nan 8.280 nan 0.000 0.502 135 T N 0.798 115.476 114.554 0.207 0.000 2.665 135 T HA -0.239 4.115 4.350 0.007 0.000 0.268 135 T C 1.836 176.479 174.700 -0.095 0.000 1.035 135 T CA 1.881 63.998 62.100 0.027 0.000 1.151 135 T CB -0.322 68.596 68.868 0.083 0.000 0.862 135 T HN 0.125 nan 8.240 nan 0.000 0.438 136 R N 0.098 120.561 120.500 -0.062 0.000 2.070 136 R HA 0.019 4.363 4.340 0.007 0.000 0.227 136 R C 2.225 178.489 176.300 -0.060 0.000 1.147 136 R CA 1.518 57.517 56.100 -0.169 0.000 0.924 136 R CB -1.200 28.823 30.300 -0.462 0.000 0.827 136 R HN 0.443 nan 8.270 nan 0.000 0.431 137 Y N 0.632 121.025 120.300 0.154 0.000 2.049 137 Y HA -0.157 4.399 4.550 0.009 0.000 0.277 137 Y C 2.237 178.056 175.900 -0.135 0.000 1.143 137 Y CA 1.449 59.609 58.100 0.100 0.000 1.115 137 Y CB -0.770 37.735 38.460 0.075 0.000 0.975 137 Y HN 0.010 nan 8.280 nan 0.000 0.487 138 L N -0.935 120.208 121.223 -0.133 0.000 2.131 138 L HA -0.150 4.194 4.340 0.007 0.000 0.210 138 L C 2.548 179.306 176.870 -0.186 0.000 1.092 138 L CA 1.290 55.970 54.840 -0.266 0.000 0.759 138 L CB -1.319 40.475 42.059 -0.443 0.000 0.903 138 L HN 0.398 nan 8.230 nan 0.000 0.435 139 G N -0.001 108.705 108.800 -0.157 0.000 2.433 139 G HA2 -0.251 3.713 3.960 0.007 0.000 0.216 139 G HA3 -0.251 3.713 3.960 0.007 0.000 0.216 139 G C 1.095 176.018 174.900 0.039 0.000 1.186 139 G CA 0.769 45.848 45.100 -0.035 0.000 0.779 139 G HN 0.289 nan 8.290 nan 0.000 0.543 140 D N -0.095 120.353 120.400 0.079 0.000 2.178 140 D HA -0.058 4.586 4.640 0.007 0.000 0.202 140 D C 2.322 178.654 176.300 0.054 0.000 0.974 140 D CA 0.301 54.380 54.000 0.132 0.000 0.841 140 D CB -0.175 40.783 40.800 0.264 0.000 0.953 140 D HN 0.234 nan 8.370 nan 0.000 0.478 141 L N 0.939 122.114 121.223 -0.081 0.000 1.988 141 L HA -0.131 4.213 4.340 0.007 0.000 0.207 141 L C 2.153 178.947 176.870 -0.127 0.000 1.071 141 L CA 1.964 56.627 54.840 -0.295 0.000 0.744 141 L CB -0.820 40.934 42.059 -0.509 0.000 0.893 141 L HN 0.040 nan 8.230 nan 0.000 0.433 142 S N -1.696 113.957 115.700 -0.077 0.000 2.470 142 S HA 0.079 4.553 4.470 0.007 0.000 0.225 142 S C 1.856 176.474 174.600 0.030 0.000 1.006 142 S CA 0.359 58.543 58.200 -0.027 0.000 0.934 142 S CB -0.723 62.461 63.200 -0.028 0.000 0.778 142 S HN 0.458 nan 8.310 nan 0.000 0.517 143 G N 1.171 110.011 108.800 0.067 0.000 2.603 143 G HA2 0.339 4.303 3.960 0.007 0.000 0.214 143 G HA3 0.339 4.303 3.960 0.007 0.000 0.214 143 G C 1.269 176.264 174.900 0.158 0.000 1.140 143 G CA 0.272 45.442 45.100 0.117 0.000 0.800 143 G HN 0.572 nan 8.290 nan 0.000 0.533 144 G N 1.433 110.344 108.800 0.184 0.000 2.721 144 G HA2 -0.356 3.608 3.960 0.007 0.000 0.218 144 G HA3 -0.356 3.608 3.960 0.007 0.000 0.218 144 G C 1.689 176.731 174.900 0.238 0.000 1.265 144 G CA 1.650 46.948 45.100 0.329 0.000 0.796 144 G HN 0.434 nan 8.290 nan 0.000 0.620 145 Q N 0.123 120.005 119.800 0.135 0.000 2.207 145 Q HA -0.173 4.171 4.340 0.007 0.000 0.215 145 Q C 2.657 178.672 176.000 0.025 0.000 1.006 145 Q CA 1.954 57.792 55.803 0.058 0.000 0.903 145 Q CB -1.132 27.629 28.738 0.037 0.000 0.947 145 Q HN 0.423 nan 8.270 nan 0.000 0.414 146 V N 0.389 120.333 119.914 0.050 0.000 2.221 146 V HA -0.216 3.908 4.120 0.007 0.000 0.240 146 V C 2.067 178.175 176.094 0.024 0.000 1.041 146 V CA 1.802 64.123 62.300 0.035 0.000 0.991 146 V CB -0.790 31.068 31.823 0.057 0.000 0.634 146 V HN 0.342 nan 8.190 nan 0.000 0.450 147 L N 0.075 121.348 121.223 0.084 0.000 2.357 147 L HA -0.232 4.112 4.340 0.007 0.000 0.220 147 L C 2.299 179.121 176.870 -0.081 0.000 1.123 147 L CA 1.597 56.498 54.840 0.102 0.000 0.782 147 L CB -0.723 41.515 42.059 0.298 0.000 0.910 147 L HN 0.404 nan 8.230 nan 0.000 0.442 148 K N 1.440 121.700 120.400 -0.233 0.000 2.189 148 K HA -0.098 4.226 4.320 0.007 0.000 0.218 148 K C 2.137 178.570 176.600 -0.277 0.000 1.031 148 K CA 0.694 56.663 56.287 -0.530 0.000 0.962 148 K CB -0.049 32.142 32.500 -0.516 0.000 1.005 148 K HN 0.131 nan 8.250 nan 0.000 0.459 149 K N 0.881 121.178 120.400 -0.171 0.000 2.163 149 K HA -0.230 4.094 4.320 0.007 0.000 0.210 149 K C 1.980 178.519 176.600 -0.102 0.000 1.048 149 K CA 2.154 58.373 56.287 -0.113 0.000 0.928 149 K CB -0.710 31.750 32.500 -0.068 0.000 0.716 149 K HN 0.248 nan 8.250 nan 0.000 0.459 150 I N 1.768 122.285 120.570 -0.089 0.000 2.055 150 I HA -0.279 3.895 4.170 0.007 0.000 0.228 150 I C 2.779 178.845 176.117 -0.084 0.000 1.050 150 I CA 1.385 62.646 61.300 -0.065 0.000 1.326 150 I CB -0.726 37.252 38.000 -0.037 0.000 1.077 150 I HN 0.391 nan 8.210 nan 0.000 0.392 151 A N 0.704 123.471 122.820 -0.089 0.000 1.986 151 A HA -0.298 4.026 4.320 0.007 0.000 0.220 151 A C 2.234 179.695 177.584 -0.205 0.000 1.171 151 A CA 2.201 54.172 52.037 -0.109 0.000 0.640 151 A CB -1.055 17.920 19.000 -0.042 0.000 0.811 151 A HN 0.740 nan 8.150 nan 0.000 0.451 152 Q N -0.625 119.031 119.800 -0.240 0.000 2.096 152 Q HA -0.226 4.118 4.340 0.007 0.000 0.204 152 Q C 1.710 177.624 176.000 -0.144 0.000 0.982 152 Q CA 1.545 57.203 55.803 -0.243 0.000 0.850 152 Q CB -0.349 28.264 28.738 -0.209 0.000 0.901 152 Q HN 0.391 nan 8.270 nan 0.000 0.422 153 K N 1.292 121.628 120.400 -0.106 0.000 2.009 153 K HA -0.070 4.254 4.320 0.007 0.000 0.210 153 K C 2.098 178.661 176.600 -0.061 0.000 1.049 153 K CA 1.498 57.743 56.287 -0.070 0.000 0.929 153 K CB -0.785 31.681 32.500 -0.056 0.000 0.714 153 K HN 0.392 nan 8.250 nan 0.000 0.440 154 A N 0.718 123.498 122.820 -0.068 0.000 2.264 154 A HA -0.041 4.283 4.320 0.007 0.000 0.207 154 A C 1.862 179.410 177.584 -0.060 0.000 1.196 154 A CA 0.692 52.697 52.037 -0.053 0.000 0.778 154 A CB -0.318 18.654 19.000 -0.047 0.000 0.779 154 A HN 0.186 nan 8.150 nan 0.000 0.483 155 L N -1.211 119.965 121.223 -0.080 0.000 2.526 155 L HA 0.251 4.595 4.340 0.007 0.000 0.210 155 L C -0.038 176.830 176.870 -0.002 0.000 1.048 155 L CA 1.288 56.087 54.840 -0.068 0.000 0.852 155 L CB 0.117 42.073 42.059 -0.171 0.000 1.128 155 L HN 0.448 nan 8.230 nan 0.000 0.482 156 D N 0.238 120.630 120.400 -0.013 0.000 4.844 156 D HA -0.193 4.451 4.640 0.007 0.000 0.239 156 D C -1.061 175.262 176.300 0.038 0.000 1.115 156 D CA 0.734 54.737 54.000 0.005 0.000 1.241 156 D CB -0.564 40.239 40.800 0.005 0.000 0.748 156 D HN 0.221 nan 8.370 nan 0.000 0.368 157 L N 3.467 124.707 121.223 0.029 0.000 2.301 157 L HA 0.729 5.073 4.340 0.007 0.000 0.264 157 L C -0.744 176.134 176.870 0.013 0.000 1.016 157 L CA -1.801 53.068 54.840 0.049 0.000 0.821 157 L CB 1.063 43.145 42.059 0.039 0.000 1.346 157 L HN 0.379 nan 8.230 nan 0.000 0.429 158 P HA 0.118 nan 4.420 nan 0.000 0.321 158 P C 0.011 177.290 177.300 -0.035 0.000 1.338 158 P CA -0.255 62.846 63.100 0.003 0.000 0.764 158 P CB 0.496 32.216 31.700 0.033 0.000 1.641 159 S N -1.676 114.002 115.700 -0.037 0.000 2.663 159 S HA 0.060 4.534 4.470 0.007 0.000 0.243 159 S C 1.656 176.214 174.600 -0.070 0.000 1.009 159 S CA 0.102 58.271 58.200 -0.053 0.000 0.988 159 S CB -0.402 62.776 63.200 -0.036 0.000 0.896 159 S HN 0.542 nan 8.310 nan 0.000 0.502 160 S N 1.667 117.314 115.700 -0.087 0.000 2.338 160 S HA 0.171 4.645 4.470 0.007 0.000 0.218 160 S C 1.568 176.068 174.600 -0.166 0.000 1.032 160 S CA 0.828 58.964 58.200 -0.107 0.000 0.999 160 S CB -0.859 62.288 63.200 -0.087 0.000 0.905 160 S HN 1.015 nan 8.310 nan 0.000 0.439 161 G N 1.257 109.899 108.800 -0.264 0.000 2.526 161 G HA2 -0.029 3.935 3.960 0.007 0.000 0.225 161 G HA3 -0.029 3.935 3.960 0.007 0.000 0.225 161 G C -0.494 174.219 174.900 -0.312 0.000 1.120 161 G CA -0.069 44.885 45.100 -0.243 0.000 0.904 161 G HN 0.644 nan 8.290 nan 0.000 0.498 162 E N -1.920 117.937 120.200 -0.571 0.000 2.449 162 E HA 0.661 5.015 4.350 0.007 0.000 0.278 162 E C 0.971 177.060 176.600 -0.851 0.000 0.992 162 E CA -0.522 55.523 56.400 -0.590 0.000 0.807 162 E CB 1.559 30.925 29.700 -0.556 0.000 1.350 162 E HN 1.401 nan 8.360 nan 0.000 0.462 163 G N 0.136 108.705 108.800 -0.386 0.000 2.241 163 G HA2 -0.266 3.698 3.960 0.007 0.000 0.244 163 G HA3 -0.266 3.698 3.960 0.007 0.000 0.244 163 G C 0.475 175.709 174.900 0.557 0.000 0.998 163 G CA 0.307 45.434 45.100 0.045 0.000 0.621 163 G HN 0.360 nan 8.290 nan 0.000 0.519 164 L N 0.592 121.990 121.223 0.292 0.000 3.168 164 L HA 0.528 4.872 4.340 0.007 0.000 0.277 164 L C 2.456 179.535 176.870 0.349 0.000 1.245 164 L CA 0.525 55.645 54.840 0.466 0.000 1.035 164 L CB 0.321 42.552 42.059 0.286 0.000 1.399 164 L HN 0.305 nan 8.230 nan 0.000 0.580 165 A N 0.717 123.649 122.820 0.187 0.000 1.908 165 A HA -0.277 4.048 4.320 0.007 0.000 0.218 165 A C 1.987 179.574 177.584 0.005 0.000 1.181 165 A CA 1.540 53.611 52.037 0.056 0.000 0.627 165 A CB -0.588 18.406 19.000 -0.009 0.000 0.818 165 A HN 0.465 nan 8.150 nan 0.000 0.445 166 F N 0.168 120.037 119.950 -0.135 0.000 2.147 166 F HA -0.239 4.285 4.527 -0.006 0.000 0.301 166 F C 1.503 177.000 175.800 -0.505 0.000 1.084 166 F CA 1.584 59.342 58.000 -0.402 0.000 1.268 166 F CB -0.555 38.154 39.000 -0.484 0.000 1.009 166 F HN 0.211 nan 8.300 nan 0.000 0.486 167 F N -0.028 119.781 119.950 -0.235 0.000 2.802 167 F HA 0.077 4.599 4.527 -0.008 0.000 0.300 167 F C 0.828 176.527 175.800 -0.168 0.000 1.168 167 F CA 0.592 58.436 58.000 -0.259 0.000 1.433 167 F CB -0.611 38.379 39.000 -0.016 0.000 1.115 167 F HN -0.269 nan 8.300 nan 0.000 0.582 168 T N 0.277 114.770 114.554 -0.101 0.000 2.792 168 T HA 0.350 4.704 4.350 0.007 0.000 0.280 168 T C -0.831 173.764 174.700 -0.176 0.000 0.990 168 T CA -0.333 61.744 62.100 -0.038 0.000 0.960 168 T CB 0.758 69.614 68.868 -0.020 0.000 0.939 168 T HN -0.252 nan 8.240 nan 0.000 0.439 169 F N 5.408 125.240 119.950 -0.198 0.000 2.309 169 F HA 0.298 4.825 4.527 0.002 0.000 0.366 169 F C -1.025 174.661 175.800 -0.190 0.000 1.104 169 F CA -2.427 55.429 58.000 -0.240 0.000 1.179 169 F CB 1.113 39.939 39.000 -0.289 0.000 1.437 169 F HN 0.402 nan 8.300 nan 0.000 0.528 170 P HA -0.203 nan 4.420 nan 0.000 0.216 170 P C 0.283 177.562 177.300 -0.035 0.000 1.150 170 P CA 1.539 64.614 63.100 -0.042 0.000 0.837 170 P CB 0.210 31.874 31.700 -0.060 0.000 0.786 171 N N -0.544 118.128 118.700 -0.046 0.000 2.421 171 N HA 0.160 4.904 4.740 0.007 0.000 0.201 171 N C 0.172 175.626 175.510 -0.093 0.000 1.198 171 N CA -0.058 52.964 53.050 -0.047 0.000 0.838 171 N CB -0.184 38.288 38.487 -0.026 0.000 1.011 171 N HN 0.236 nan 8.380 nan 0.000 0.463 172 I N 0.269 120.774 120.570 -0.108 0.000 2.439 172 I HA 0.259 4.433 4.170 0.007 0.000 0.283 172 I C 0.547 176.612 176.117 -0.087 0.000 1.023 172 I CA -0.431 60.767 61.300 -0.172 0.000 1.100 172 I CB 1.770 39.556 38.000 -0.356 0.000 1.238 172 I HN -0.003 nan 8.210 nan 0.000 0.445 173 A N 3.944 126.733 122.820 -0.051 0.000 1.861 173 A HA 0.029 4.353 4.320 0.007 0.000 0.212 173 A C 1.236 178.805 177.584 -0.024 0.000 1.199 173 A CA 0.758 52.779 52.037 -0.027 0.000 0.613 173 A CB 0.053 19.047 19.000 -0.010 0.000 0.846 173 A HN 0.532 nan 8.150 nan 0.000 0.446 174 S N -0.572 115.120 115.700 -0.013 0.000 2.474 174 S HA 0.534 5.008 4.470 0.007 0.000 0.320 174 S C 0.961 175.563 174.600 0.003 0.000 1.067 174 S CA -0.018 58.181 58.200 -0.003 0.000 1.127 174 S CB 0.846 64.052 63.200 0.011 0.000 0.971 174 S HN 0.696 nan 8.310 nan 0.000 0.472 175 A N 4.564 127.368 122.820 -0.026 0.000 1.883 175 A HA -0.058 4.266 4.320 0.007 0.000 0.217 175 A C 2.192 179.782 177.584 0.009 0.000 1.186 175 A CA 2.446 54.461 52.037 -0.038 0.000 0.624 175 A CB -1.486 17.471 19.000 -0.072 0.000 0.822 175 A HN 0.744 nan 8.150 nan 0.000 0.444 176 T N -0.279 114.275 114.554 -0.001 0.000 2.684 176 T HA -0.170 4.184 4.350 0.007 0.000 0.267 176 T C 2.000 176.703 174.700 0.004 0.000 1.036 176 T CA 1.795 63.895 62.100 -0.000 0.000 1.148 176 T CB -0.197 68.669 68.868 -0.003 0.000 0.863 176 T HN 0.516 nan 8.240 nan 0.000 0.436 177 K N -0.212 120.197 120.400 0.015 0.000 2.026 177 K HA -0.046 4.279 4.320 0.007 0.000 0.208 177 K C 2.059 178.659 176.600 0.001 0.000 1.048 177 K CA 1.199 57.492 56.287 0.011 0.000 0.929 177 K CB -0.323 32.191 32.500 0.023 0.000 0.713 177 K HN 0.259 nan 8.250 nan 0.000 0.439 178 F N 2.298 122.182 119.950 -0.109 0.000 2.102 178 F HA -0.208 4.323 4.527 0.006 0.000 0.298 178 F C 1.852 177.577 175.800 -0.124 0.000 1.105 178 F CA 1.648 59.550 58.000 -0.164 0.000 1.239 178 F CB 0.001 38.863 39.000 -0.229 0.000 0.991 178 F HN -0.113 nan 8.300 nan 0.000 0.474 179 K N -0.317 120.032 120.400 -0.085 0.000 2.063 179 K HA -0.254 4.070 4.320 0.007 0.000 0.208 179 K C 2.234 178.778 176.600 -0.095 0.000 1.048 179 K CA 1.634 57.862 56.287 -0.100 0.000 0.928 179 K CB -0.428 32.058 32.500 -0.023 0.000 0.713 179 K HN 0.359 nan 8.250 nan 0.000 0.442 180 Q N 0.785 120.534 119.800 -0.085 0.000 2.084 180 Q HA -0.160 4.184 4.340 0.007 0.000 0.202 180 Q C 2.214 178.152 176.000 -0.103 0.000 0.978 180 Q CA 1.231 56.997 55.803 -0.062 0.000 0.844 180 Q CB -0.085 28.627 28.738 -0.042 0.000 0.898 180 Q HN 0.237 nan 8.270 nan 0.000 0.426 181 L N -0.119 120.989 121.223 -0.191 0.000 2.093 181 L HA -0.159 4.185 4.340 0.007 0.000 0.208 181 L C 2.141 178.845 176.870 -0.277 0.000 1.085 181 L CA 1.695 56.401 54.840 -0.224 0.000 0.755 181 L CB -0.819 41.066 42.059 -0.290 0.000 0.904 181 L HN 0.202 nan 8.230 nan 0.000 0.435 182 Y N 0.256 120.200 120.300 -0.594 0.000 2.163 182 Y HA -0.173 4.383 4.550 0.011 0.000 0.288 182 Y C 2.674 178.488 175.900 -0.144 0.000 1.136 182 Y CA 1.711 59.534 58.100 -0.462 0.000 1.147 182 Y CB -0.066 38.012 38.460 -0.637 0.000 0.987 182 Y HN 0.112 nan 8.280 nan 0.000 0.509 183 R N -0.331 120.223 120.500 0.089 0.000 2.081 183 R HA -0.158 4.186 4.340 0.007 0.000 0.235 183 R C 2.519 178.811 176.300 -0.014 0.000 1.131 183 R CA 1.645 57.797 56.100 0.087 0.000 0.960 183 R CB -0.701 29.649 30.300 0.083 0.000 0.856 183 R HN 0.479 nan 8.270 nan 0.000 0.436 184 S N 0.649 116.323 115.700 -0.043 0.000 2.399 184 S HA -0.075 4.399 4.470 0.007 0.000 0.231 184 S C 1.958 176.517 174.600 -0.068 0.000 1.022 184 S CA 0.573 58.745 58.200 -0.048 0.000 0.983 184 S CB -0.098 63.076 63.200 -0.043 0.000 0.803 184 S HN 0.165 nan 8.310 nan 0.000 0.480 185 R N 1.040 121.476 120.500 -0.106 0.000 2.092 185 R HA 0.203 4.547 4.340 0.007 0.000 0.231 185 R C 2.370 178.575 176.300 -0.158 0.000 1.119 185 R CA 1.340 57.362 56.100 -0.131 0.000 0.970 185 R CB -0.894 29.317 30.300 -0.150 0.000 0.864 185 R HN 0.533 nan 8.270 nan 0.000 0.440 186 M N 0.835 120.332 119.600 -0.173 0.000 2.159 186 M HA -0.145 4.339 4.480 0.007 0.000 0.263 186 M C 1.350 177.603 176.300 -0.078 0.000 1.063 186 M CA 1.408 56.634 55.300 -0.124 0.000 1.110 186 M CB -0.340 32.222 32.600 -0.064 0.000 1.374 186 M HN 0.029 nan 8.290 nan 0.000 0.411 187 N N 0.144 118.807 118.700 -0.062 0.000 2.459 187 N HA -0.078 4.666 4.740 0.007 0.000 0.181 187 N C 1.781 177.265 175.510 -0.044 0.000 1.046 187 N CA 1.582 54.605 53.050 -0.045 0.000 0.904 187 N CB -0.373 38.093 38.487 -0.034 0.000 0.964 187 N HN 0.411 nan 8.380 nan 0.000 0.444 188 S N -0.262 115.406 115.700 -0.054 0.000 2.496 188 S HA 0.064 4.539 4.470 0.007 0.000 0.224 188 S C 0.735 175.307 174.600 -0.047 0.000 0.996 188 S CA -0.254 57.918 58.200 -0.048 0.000 0.927 188 S CB -0.139 63.028 63.200 -0.054 0.000 0.774 188 S HN -0.014 nan 8.310 nan 0.000 0.524 189 L N 3.187 124.376 121.223 -0.056 0.000 2.584 189 L HA 0.233 4.577 4.340 0.007 0.000 0.272 189 L C 0.281 177.135 176.870 -0.026 0.000 1.195 189 L CA 0.501 55.314 54.840 -0.045 0.000 0.920 189 L CB -0.310 41.721 42.059 -0.046 0.000 1.173 189 L HN 0.346 nan 8.230 nan 0.000 0.489 190 E N 6.218 126.407 120.200 -0.018 0.000 2.129 190 E HA 0.363 4.717 4.350 0.007 0.000 0.283 190 E C -0.238 176.360 176.600 -0.004 0.000 1.080 190 E CA -0.045 56.348 56.400 -0.011 0.000 0.867 190 E CB 0.576 30.271 29.700 -0.009 0.000 1.056 190 E HN 0.553 nan 8.360 nan 0.000 0.404 191 M N -0.048 119.549 119.600 -0.004 0.000 2.664 191 M HA 0.538 5.022 4.480 0.007 0.000 0.279 191 M C -0.229 176.071 176.300 -0.001 0.000 1.275 191 M CA -1.048 54.253 55.300 0.001 0.000 0.829 191 M CB 1.852 34.454 32.600 0.004 0.000 1.727 191 M HN 0.203 nan 8.290 nan 0.000 0.459 192 T N -2.941 111.614 114.554 0.002 0.000 2.897 192 T HA 0.558 4.912 4.350 0.007 0.000 0.278 192 T C -2.332 172.367 174.700 -0.001 0.000 0.981 192 T CA -1.566 60.535 62.100 0.001 0.000 0.973 192 T CB 1.002 69.872 68.868 0.003 0.000 1.092 192 T HN 0.501 nan 8.240 nan 0.000 0.543 193 P HA -0.001 nan 4.420 nan 0.000 0.215 193 P C 1.648 178.947 177.300 -0.002 0.000 1.153 193 P CA 1.461 64.559 63.100 -0.003 0.000 0.853 193 P CB -0.312 31.386 31.700 -0.003 0.000 0.788 194 A N -0.591 122.230 122.820 0.001 0.000 1.858 194 A HA -0.161 4.163 4.320 0.007 0.000 0.216 194 A C 2.352 179.940 177.584 0.006 0.000 1.190 194 A CA 1.883 53.923 52.037 0.004 0.000 0.617 194 A CB -1.693 17.311 19.000 0.005 0.000 0.827 194 A HN 0.009 nan 8.150 nan 0.000 0.443 195 V N 0.050 119.970 119.914 0.009 0.000 2.332 195 V HA -0.280 3.845 4.120 0.007 0.000 0.248 195 V C 2.648 178.749 176.094 0.011 0.000 1.055 195 V CA 2.362 64.671 62.300 0.015 0.000 1.038 195 V CB -0.843 30.990 31.823 0.018 0.000 0.651 195 V HN 0.643 nan 8.190 nan 0.000 0.450 196 R N -0.364 120.138 120.500 0.003 0.000 2.105 196 R HA -0.218 4.126 4.340 0.007 0.000 0.239 196 R C 2.395 178.691 176.300 -0.008 0.000 1.135 196 R CA 1.835 57.932 56.100 -0.006 0.000 0.967 196 R CB -0.185 30.109 30.300 -0.011 0.000 0.861 196 R HN 0.611 nan 8.270 nan 0.000 0.442 197 Q N -0.538 119.260 119.800 -0.004 0.000 2.119 197 Q HA -0.131 4.213 4.340 0.007 0.000 0.201 197 Q C 2.079 178.078 176.000 -0.001 0.000 0.972 197 Q CA 1.282 57.082 55.803 -0.005 0.000 0.847 197 Q CB 0.063 28.799 28.738 -0.003 0.000 0.903 197 Q HN 0.374 nan 8.270 nan 0.000 0.433 198 R N -0.157 120.347 120.500 0.008 0.000 2.119 198 R HA -0.025 4.319 4.340 0.007 0.000 0.222 198 R C 2.255 178.565 176.300 0.018 0.000 1.088 198 R CA 0.810 56.919 56.100 0.016 0.000 0.984 198 R CB -0.222 30.093 30.300 0.025 0.000 0.884 198 R HN 0.091 nan 8.270 nan 0.000 0.447 199 V N 1.702 121.625 119.914 0.016 0.000 2.343 199 V HA -0.214 3.910 4.120 0.007 0.000 0.247 199 V C 2.294 178.386 176.094 -0.003 0.000 1.051 199 V CA 1.633 63.944 62.300 0.017 0.000 1.036 199 V CB -0.327 31.504 31.823 0.013 0.000 0.654 199 V HN 0.237 nan 8.190 nan 0.000 0.451 200 I N -0.027 120.533 120.570 -0.017 0.000 2.286 200 I HA -0.181 3.993 4.170 0.007 0.000 0.245 200 I C 2.621 178.726 176.117 -0.020 0.000 1.104 200 I CA 1.524 62.806 61.300 -0.029 0.000 1.397 200 I CB -0.299 37.679 38.000 -0.037 0.000 1.072 200 I HN 0.341 nan 8.210 nan 0.000 0.417 201 E N 1.413 121.606 120.200 -0.012 0.000 2.110 201 E HA -0.283 4.071 4.350 0.007 0.000 0.193 201 E C 1.901 178.500 176.600 -0.002 0.000 0.988 201 E CA 1.492 57.887 56.400 -0.007 0.000 0.804 201 E CB -0.093 29.607 29.700 -0.000 0.000 0.745 201 E HN 0.280 nan 8.360 nan 0.000 0.458 202 E N -0.042 120.156 120.200 -0.002 0.000 2.153 202 E HA -0.074 4.281 4.350 0.007 0.000 0.194 202 E C 1.793 178.344 176.600 -0.081 0.000 0.988 202 E CA 1.393 57.777 56.400 -0.025 0.000 0.811 202 E CB -0.554 29.143 29.700 -0.006 0.000 0.746 202 E HN 0.331 nan 8.360 nan 0.000 0.466 203 A N 0.682 123.493 122.820 -0.015 0.000 1.933 203 A HA -0.195 4.129 4.320 0.007 0.000 0.218 203 A C 2.020 179.718 177.584 0.189 0.000 1.175 203 A CA 1.698 53.791 52.037 0.093 0.000 0.628 203 A CB -0.368 18.706 19.000 0.123 0.000 0.814 203 A HN 0.193 nan 8.150 nan 0.000 0.444 204 K N -0.890 119.544 120.400 0.057 0.000 2.097 204 K HA -0.088 4.237 4.320 0.007 0.000 0.206 204 K C 2.053 178.712 176.600 0.099 0.000 1.049 204 K CA 1.668 57.977 56.287 0.036 0.000 0.933 204 K CB -0.403 32.082 32.500 -0.025 0.000 0.717 204 K HN 0.439 nan 8.250 nan 0.000 0.442 205 T N 1.144 115.725 114.554 0.045 0.000 2.788 205 T HA -0.147 4.207 4.350 0.007 0.000 0.268 205 T C 1.962 176.661 174.700 -0.003 0.000 1.044 205 T CA 1.391 63.504 62.100 0.021 0.000 1.139 205 T CB -0.215 68.666 68.868 0.021 0.000 0.867 205 T HN 0.333 nan 8.240 nan 0.000 0.454 206 A N 0.468 123.281 122.820 -0.011 0.000 2.019 206 A HA 0.030 4.354 4.320 0.007 0.000 0.219 206 A C 1.871 179.367 177.584 -0.145 0.000 1.164 206 A CA 1.138 53.113 52.037 -0.104 0.000 0.644 206 A CB -0.822 18.105 19.000 -0.121 0.000 0.805 206 A HN 0.470 nan 8.150 nan 0.000 0.449 207 F N -0.983 118.909 119.950 -0.096 0.000 2.293 207 F HA -0.015 4.518 4.527 0.009 0.000 0.297 207 F C 1.954 177.702 175.800 -0.086 0.000 1.089 207 F CA 1.031 58.997 58.000 -0.057 0.000 1.377 207 F CB -0.317 38.678 39.000 -0.007 0.000 1.051 207 F HN 0.271 nan 8.300 nan 0.000 0.511 208 L N 0.028 121.296 121.223 0.075 0.000 2.027 208 L HA -0.131 4.213 4.340 0.007 0.000 0.206 208 L C 2.018 178.815 176.870 -0.122 0.000 1.074 208 L CA 1.757 56.594 54.840 -0.005 0.000 0.745 208 L CB -0.935 41.119 42.059 -0.009 0.000 0.898 208 L HN 0.102 nan 8.230 nan 0.000 0.433 209 L N -0.190 120.888 121.223 -0.242 0.000 2.079 209 L HA -0.231 4.113 4.340 0.007 0.000 0.210 209 L C 2.399 178.995 176.870 -0.458 0.000 1.081 209 L CA 1.330 55.921 54.840 -0.415 0.000 0.752 209 L CB -0.754 40.845 42.059 -0.767 0.000 0.896 209 L HN 0.436 nan 8.230 nan 0.000 0.433 210 N N 0.062 118.491 118.700 -0.452 0.000 2.171 210 N HA -0.084 4.660 4.740 0.007 0.000 0.184 210 N C 1.966 177.140 175.510 -0.561 0.000 1.021 210 N CA 1.211 53.972 53.050 -0.482 0.000 0.854 210 N CB 0.052 38.365 38.487 -0.289 0.000 0.994 210 N HN 0.320 nan 8.380 nan 0.000 0.426 211 I N 1.726 122.198 120.570 -0.163 0.000 2.179 211 I HA -0.270 3.904 4.170 0.007 0.000 0.242 211 I C 2.273 178.370 176.117 -0.033 0.000 1.088 211 I CA 1.178 62.506 61.300 0.045 0.000 1.357 211 I CB -0.182 37.875 38.000 0.095 0.000 1.051 211 I HN 0.138 nan 8.210 nan 0.000 0.409 212 Q N 0.014 119.753 119.800 -0.101 0.000 2.170 212 Q HA -0.232 4.112 4.340 0.007 0.000 0.203 212 Q C 2.200 178.125 176.000 -0.125 0.000 0.976 212 Q CA 1.227 56.980 55.803 -0.084 0.000 0.858 212 Q CB -0.180 28.504 28.738 -0.090 0.000 0.907 212 Q HN 0.372 nan 8.270 nan 0.000 0.433 213 L N 0.053 121.119 121.223 -0.262 0.000 1.989 213 L HA -0.186 4.158 4.340 0.007 0.000 0.211 213 L C 1.804 178.548 176.870 -0.210 0.000 1.071 213 L CA 1.849 56.513 54.840 -0.295 0.000 0.749 213 L CB -0.605 41.173 42.059 -0.469 0.000 0.890 213 L HN 0.091 nan 8.230 nan 0.000 0.431 214 F N 0.353 120.310 119.950 0.012 0.000 2.171 214 F HA -0.149 4.432 4.527 0.091 0.000 0.300 214 F C 2.480 178.289 175.800 0.015 0.000 1.090 214 F CA 1.343 59.351 58.000 0.014 0.000 1.293 214 F CB -1.108 37.901 39.000 0.014 0.000 1.013 214 F HN 0.241 nan 8.300 nan 0.000 0.486 215 E N 0.015 120.306 120.200 0.152 0.000 2.077 215 E HA -0.245 4.109 4.350 0.007 0.000 0.193 215 E C 2.167 178.801 176.600 0.057 0.000 0.989 215 E CA 1.315 57.772 56.400 0.095 0.000 0.800 215 E CB -0.347 29.386 29.700 0.056 0.000 0.746 215 E HN 0.510 nan 8.360 nan 0.000 0.452 216 E N 0.954 121.166 120.200 0.019 0.000 2.150 216 E HA -0.152 4.202 4.350 0.007 0.000 0.193 216 E C 2.064 178.673 176.600 0.016 0.000 0.985 216 E CA 0.477 56.873 56.400 -0.006 0.000 0.814 216 E CB 0.075 29.752 29.700 -0.038 0.000 0.752 216 E HN 0.243 nan 8.360 nan 0.000 0.466 217 L N 0.589 121.845 121.223 0.055 0.000 2.376 217 L HA -0.120 4.225 4.340 0.007 0.000 0.219 217 L C 2.531 179.455 176.870 0.090 0.000 1.133 217 L CA 0.528 55.415 54.840 0.079 0.000 0.816 217 L CB -0.209 41.924 42.059 0.125 0.000 0.933 217 L HN 0.163 nan 8.230 nan 0.000 0.449 218 Q N 1.071 120.929 119.800 0.096 0.000 2.061 218 Q HA -0.126 4.218 4.340 0.007 0.000 0.195 218 Q C 1.605 177.676 176.000 0.117 0.000 0.967 218 Q CA 1.285 57.150 55.803 0.103 0.000 0.829 218 Q CB 0.062 28.861 28.738 0.103 0.000 0.900 218 Q HN 0.418 nan 8.270 nan 0.000 0.450 219 E N -0.059 120.191 120.200 0.083 0.000 2.520 219 E HA -0.073 4.281 4.350 0.007 0.000 0.201 219 E C 1.177 177.717 176.600 -0.099 0.000 1.122 219 E CA 0.123 56.547 56.400 0.041 0.000 0.896 219 E CB 0.070 29.722 29.700 -0.080 0.000 0.891 219 E HN 0.336 nan 8.360 nan 0.000 0.533 220 L N -0.622 120.623 121.223 0.037 0.000 2.586 220 L HA 0.127 4.471 4.340 0.007 0.000 0.204 220 L C 1.360 178.293 176.870 0.105 0.000 1.053 220 L CA 0.164 55.020 54.840 0.028 0.000 0.856 220 L CB 0.450 42.522 42.059 0.022 0.000 1.192 220 L HN 0.120 nan 8.230 nan 0.000 0.484 221 L N 0.137 121.427 121.223 0.110 0.000 2.645 221 L HA 0.061 4.405 4.340 0.007 0.000 0.235 221 L C 0.614 177.549 176.870 0.108 0.000 1.150 221 L CA 0.657 55.557 54.840 0.100 0.000 0.911 221 L CB -0.500 41.607 42.059 0.081 0.000 1.077 221 L HN 0.396 nan 8.230 nan 0.000 0.438 222 T N -5.704 108.955 114.554 0.175 0.000 3.604 222 T HA 0.299 4.653 4.350 0.007 0.000 0.305 222 T C -0.059 174.661 174.700 0.033 0.000 0.978 222 T CA -0.496 61.668 62.100 0.107 0.000 0.999 222 T CB -0.005 68.908 68.868 0.075 0.000 1.204 222 T HN 0.113 nan 8.240 nan 0.000 0.476 223 H N 0.000 119.083 119.070 0.021 0.000 2.539 223 H HA 0.000 4.558 4.556 0.003 0.000 0.296 223 H CA 0.000 56.059 56.048 0.018 0.000 1.023 223 H CB 0.000 29.772 29.762 0.017 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496