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 2pl2_1_A DATA FIRST_RESID 28 DATA SEQUENCE AEQNPLRLGV QLYALGRYDA ALTLFERALK ENPQDPEALY WLARTQLKLG DATA SEQUENCE LVNPALENGK TLVARTPRYL GGYMVLSEAY VALYRQAEDR ERGKGYLEQA DATA SEQUENCE LSVLKDAERV NPRYAPLHLQ RGLVYALLGE RDKAEASLKQ ALALEDTPEI DATA SEQUENCE RSALAELYLS MGRLDEALAQ YAKALEQAPK DLDLRVRYAS ALLL 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.595 177.584 0.018 0.000 1.274 28 A CA 0.000 52.044 52.037 0.012 0.000 0.836 28 A CB 0.000 19.007 19.000 0.011 0.000 0.831 29 E N 0.188 120.403 120.200 0.024 0.000 2.447 29 E HA -0.004 4.340 4.350 -0.009 0.000 0.195 29 E C 1.690 178.315 176.600 0.041 0.000 1.028 29 E CA 0.646 57.068 56.400 0.036 0.000 0.876 29 E CB 0.080 29.804 29.700 0.040 0.000 0.885 29 E HN 0.685 nan 8.360 nan 0.000 0.500 30 Q N 0.611 120.429 119.800 0.030 0.000 1.993 30 Q HA -0.177 4.158 4.340 -0.009 0.000 0.202 30 Q C 1.797 177.812 176.000 0.024 0.000 0.984 30 Q CA 1.637 57.458 55.803 0.029 0.000 0.837 30 Q CB 0.023 28.774 28.738 0.021 0.000 0.902 30 Q HN 0.248 nan 8.270 nan 0.000 0.423 31 N N 0.682 119.390 118.700 0.014 0.000 2.025 31 N HA -0.136 4.598 4.740 -0.009 0.000 0.194 31 N C -1.035 174.473 175.510 -0.004 0.000 1.044 31 N CA 1.921 54.972 53.050 0.002 0.000 0.851 31 N CB -1.657 36.829 38.487 -0.003 0.000 1.036 31 N HN 0.396 nan 8.380 nan 0.000 0.422 32 P HA -0.120 nan 4.420 nan 0.000 0.215 32 P C 1.881 179.184 177.300 0.005 0.000 1.153 32 P CA 0.944 64.038 63.100 -0.011 0.000 0.853 32 P CB 0.026 31.729 31.700 0.006 0.000 0.788 33 L N 0.123 121.384 121.223 0.065 0.000 2.056 33 L HA -0.028 4.307 4.340 -0.009 0.000 0.207 33 L C 2.894 179.811 176.870 0.079 0.000 1.078 33 L CA 1.733 56.659 54.840 0.142 0.000 0.749 33 L CB -1.098 41.045 42.059 0.141 0.000 0.901 33 L HN -0.242 nan 8.230 nan 0.000 0.433 34 R N -0.978 119.538 120.500 0.026 0.000 2.075 34 R HA -0.163 4.171 4.340 -0.009 0.000 0.232 34 R C 2.223 178.498 176.300 -0.043 0.000 1.126 34 R CA 1.717 57.814 56.100 -0.006 0.000 0.963 34 R CB -0.414 29.887 30.300 0.002 0.000 0.858 34 R HN 0.408 nan 8.270 nan 0.000 0.435 35 L N 0.325 121.514 121.223 -0.056 0.000 2.141 35 L HA 0.087 4.421 4.340 -0.009 0.000 0.209 35 L C 2.049 178.827 176.870 -0.153 0.000 1.094 35 L CA 2.131 56.918 54.840 -0.087 0.000 0.763 35 L CB -0.862 41.146 42.059 -0.084 0.000 0.908 35 L HN 0.287 nan 8.230 nan 0.000 0.437 36 G N -1.066 107.598 108.800 -0.226 0.000 2.418 36 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.217 36 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.217 36 G C 1.498 176.249 174.900 -0.249 0.000 1.158 36 G CA 1.066 45.842 45.100 -0.540 0.000 0.771 36 G HN 0.323 nan 8.290 nan 0.000 0.545 37 V N 0.611 120.457 119.914 -0.113 0.000 2.407 37 V HA -0.241 3.873 4.120 -0.009 0.000 0.248 37 V C 2.860 178.882 176.094 -0.120 0.000 1.055 37 V CA 2.151 64.265 62.300 -0.309 0.000 1.049 37 V CB -0.623 30.913 31.823 -0.478 0.000 0.662 37 V HN 0.448 nan 8.190 nan 0.000 0.455 38 Q N -0.203 119.550 119.800 -0.080 0.000 2.016 38 Q HA -0.126 4.208 4.340 -0.009 0.000 0.200 38 Q C 2.356 178.340 176.000 -0.027 0.000 0.978 38 Q CA 1.508 57.289 55.803 -0.037 0.000 0.833 38 Q CB -0.300 28.412 28.738 -0.043 0.000 0.895 38 Q HN 0.499 nan 8.270 nan 0.000 0.427 39 L N -0.260 120.927 121.223 -0.060 0.000 2.127 39 L HA -0.224 4.110 4.340 -0.009 0.000 0.211 39 L C 2.414 179.263 176.870 -0.035 0.000 1.089 39 L CA 1.175 55.968 54.840 -0.077 0.000 0.757 39 L CB -0.422 41.564 42.059 -0.121 0.000 0.899 39 L HN 0.285 nan 8.230 nan 0.000 0.434 40 Y N 0.558 120.841 120.300 -0.029 0.000 2.145 40 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 40 Y C 2.468 178.458 175.900 0.149 0.000 1.145 40 Y CA 1.412 59.608 58.100 0.159 0.000 1.148 40 Y CB -0.224 38.389 38.460 0.256 0.000 0.981 40 Y HN 0.097 nan 8.280 nan 0.000 0.507 41 A N 0.117 123.032 122.820 0.158 0.000 2.070 41 A HA -0.104 4.210 4.320 -0.009 0.000 0.220 41 A C 2.026 179.591 177.584 -0.032 0.000 1.159 41 A CA 1.563 53.658 52.037 0.097 0.000 0.656 41 A CB -1.006 18.068 19.000 0.123 0.000 0.800 41 A HN 0.564 nan 8.150 nan 0.000 0.453 42 L N -1.487 119.684 121.223 -0.086 0.000 2.591 42 L HA 0.167 4.501 4.340 -0.009 0.000 0.228 42 L C 1.717 178.441 176.870 -0.244 0.000 1.133 42 L CA 0.547 55.311 54.840 -0.127 0.000 0.880 42 L CB -0.323 41.671 42.059 -0.108 0.000 1.033 42 L HN 0.575 nan 8.230 nan 0.000 0.450 43 G N 0.573 109.124 108.800 -0.415 0.000 2.159 43 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.256 43 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.256 43 G C 0.259 174.509 174.900 -1.084 0.000 0.977 43 G CA -0.286 44.320 45.100 -0.824 0.000 0.652 43 G HN 0.245 nan 8.290 nan 0.000 0.531 44 R N 0.624 120.739 120.500 -0.641 0.000 3.171 44 R HA 0.442 4.777 4.340 -0.009 0.000 0.241 44 R C 0.871 177.000 176.300 -0.286 0.000 1.421 44 R CA -0.748 55.104 56.100 -0.413 0.000 1.444 44 R CB -0.525 29.643 30.300 -0.220 0.000 1.247 44 R HN 0.414 nan 8.270 nan 0.000 0.636 45 Y N 0.422 120.706 120.300 -0.026 0.000 2.163 45 Y HA -0.163 4.384 4.550 -0.005 0.000 0.288 45 Y C 1.878 177.802 175.900 0.040 0.000 1.136 45 Y CA 0.666 58.794 58.100 0.047 0.000 1.147 45 Y CB -0.180 38.318 38.460 0.062 0.000 0.987 45 Y HN 0.287 nan 8.280 nan 0.000 0.509 46 D N -0.037 120.449 120.400 0.143 0.000 2.158 46 D HA -0.196 4.438 4.640 -0.009 0.000 0.197 46 D C 2.206 178.520 176.300 0.024 0.000 0.995 46 D CA 1.634 55.681 54.000 0.077 0.000 0.846 46 D CB -0.233 40.591 40.800 0.040 0.000 0.941 46 D HN 0.385 nan 8.370 nan 0.000 0.456 47 A N 0.742 123.550 122.820 -0.020 0.000 1.970 47 A HA 0.115 4.430 4.320 -0.009 0.000 0.216 47 A C 2.292 179.804 177.584 -0.120 0.000 1.170 47 A CA 1.539 53.537 52.037 -0.066 0.000 0.645 47 A CB -0.320 18.629 19.000 -0.086 0.000 0.816 47 A HN 0.223 nan 8.150 nan 0.000 0.447 48 A N -0.119 122.641 122.820 -0.100 0.000 1.877 48 A HA -0.041 4.273 4.320 -0.009 0.000 0.216 48 A C 2.111 179.484 177.584 -0.353 0.000 1.186 48 A CA 1.636 53.508 52.037 -0.276 0.000 0.620 48 A CB -0.679 18.375 19.000 0.090 0.000 0.822 48 A HN 0.623 nan 8.150 nan 0.000 0.443 49 L N 0.490 121.725 121.223 0.021 0.000 1.990 49 L HA -0.207 4.127 4.340 -0.009 0.000 0.213 49 L C 2.884 179.784 176.870 0.049 0.000 1.072 49 L CA 3.113 58.035 54.840 0.135 0.000 0.755 49 L CB -0.913 41.228 42.059 0.137 0.000 0.889 49 L HN 0.608 nan 8.230 nan 0.000 0.432 50 T N -2.823 111.722 114.554 -0.015 0.000 2.788 50 T HA -0.218 4.126 4.350 -0.009 0.000 0.268 50 T C 1.974 176.644 174.700 -0.050 0.000 1.044 50 T CA 1.761 63.849 62.100 -0.019 0.000 1.139 50 T CB -0.800 68.051 68.868 -0.028 0.000 0.867 50 T HN 0.398 nan 8.240 nan 0.000 0.454 51 L N -0.923 120.203 121.223 -0.162 0.000 2.109 51 L HA 0.113 4.447 4.340 -0.009 0.000 0.207 51 L C 2.507 179.330 176.870 -0.078 0.000 1.086 51 L CA 1.040 55.767 54.840 -0.188 0.000 0.760 51 L CB -0.527 41.323 42.059 -0.348 0.000 0.910 51 L HN 0.166 nan 8.230 nan 0.000 0.437 52 F N 0.387 120.358 119.950 0.035 0.000 2.365 52 F HA -0.129 4.392 4.527 -0.010 0.000 0.300 52 F C 2.408 178.234 175.800 0.044 0.000 1.090 52 F CA 0.727 58.757 58.000 0.050 0.000 1.408 52 F CB -0.652 38.396 39.000 0.080 0.000 1.060 52 F HN 0.145 nan 8.300 nan 0.000 0.534 53 E N -0.127 120.186 120.200 0.188 0.000 2.076 53 E HA -0.113 4.231 4.350 -0.009 0.000 0.190 53 E C 2.235 178.885 176.600 0.084 0.000 0.979 53 E CA 0.618 57.088 56.400 0.117 0.000 0.807 53 E CB -0.152 29.596 29.700 0.080 0.000 0.761 53 E HN 0.325 nan 8.360 nan 0.000 0.454 54 R N 0.577 121.114 120.500 0.063 0.000 2.152 54 R HA -0.052 4.282 4.340 -0.009 0.000 0.232 54 R C 2.231 178.566 176.300 0.059 0.000 1.117 54 R CA 0.943 57.069 56.100 0.043 0.000 0.981 54 R CB -0.164 30.147 30.300 0.018 0.000 0.870 54 R HN 0.096 nan 8.270 nan 0.000 0.451 55 A N 0.807 123.686 122.820 0.097 0.000 1.929 55 A HA -0.074 4.241 4.320 -0.009 0.000 0.216 55 A C 2.042 179.679 177.584 0.087 0.000 1.176 55 A CA 0.970 53.074 52.037 0.111 0.000 0.628 55 A CB -0.255 18.862 19.000 0.195 0.000 0.816 55 A HN 0.170 nan 8.150 nan 0.000 0.444 56 L N -0.918 120.358 121.223 0.089 0.000 2.131 56 L HA -0.053 4.282 4.340 -0.009 0.000 0.206 56 L C 2.457 179.352 176.870 0.042 0.000 1.087 56 L CA 1.450 56.327 54.840 0.061 0.000 0.767 56 L CB -0.308 41.789 42.059 0.064 0.000 0.917 56 L HN 0.366 nan 8.230 nan 0.000 0.441 57 K N -0.066 120.358 120.400 0.041 0.000 2.442 57 K HA -0.158 4.157 4.320 -0.009 0.000 0.198 57 K C 1.597 178.211 176.600 0.023 0.000 1.044 57 K CA 0.937 57.240 56.287 0.028 0.000 0.948 57 K CB 0.281 32.796 32.500 0.025 0.000 0.762 57 K HN 0.233 nan 8.250 nan 0.000 0.472 58 E N -0.200 120.017 120.200 0.028 0.000 2.340 58 E HA 0.008 4.352 4.350 -0.009 0.000 0.198 58 E C 0.123 176.734 176.600 0.019 0.000 0.961 58 E CA 0.360 56.774 56.400 0.022 0.000 0.905 58 E CB 0.420 30.136 29.700 0.025 0.000 0.884 58 E HN 0.146 nan 8.360 nan 0.000 0.491 59 N N 0.307 119.021 118.700 0.023 0.000 2.722 59 N HA 0.143 4.878 4.740 -0.009 0.000 0.242 59 N C -2.445 173.074 175.510 0.014 0.000 1.398 59 N CA -1.561 51.498 53.050 0.015 0.000 0.755 59 N CB 1.170 39.667 38.487 0.015 0.000 1.268 59 N HN -0.269 nan 8.380 nan 0.000 0.522 60 P HA -0.228 nan 4.420 nan 0.000 0.218 60 P C 1.204 178.505 177.300 0.002 0.000 1.147 60 P CA 1.668 64.774 63.100 0.010 0.000 0.827 60 P CB 0.434 32.138 31.700 0.006 0.000 0.778 61 Q N -0.805 118.990 119.800 -0.007 0.000 2.141 61 Q HA -0.013 4.322 4.340 -0.009 0.000 0.194 61 Q C 0.546 176.527 176.000 -0.031 0.000 0.975 61 Q CA 0.109 55.900 55.803 -0.020 0.000 0.834 61 Q CB -1.424 27.298 28.738 -0.026 0.000 0.916 61 Q HN -0.017 nan 8.270 nan 0.000 0.484 62 D N 4.154 124.533 120.400 -0.034 0.000 7.547 62 D HA -0.132 4.502 4.640 -0.009 0.000 0.125 62 D C -1.454 174.804 176.300 -0.071 0.000 1.148 62 D CA 0.196 54.165 54.000 -0.051 0.000 0.811 62 D CB 0.771 41.562 40.800 -0.016 0.000 1.599 62 D HN 0.203 nan 8.370 nan 0.000 0.920 63 P HA -0.185 nan 4.420 nan 0.000 0.218 63 P C 1.247 178.463 177.300 -0.140 0.000 1.149 63 P CA 1.093 64.078 63.100 -0.192 0.000 0.817 63 P CB 0.219 31.680 31.700 -0.398 0.000 0.785 64 E N 0.430 120.524 120.200 -0.176 0.000 2.077 64 E HA -0.166 4.178 4.350 -0.009 0.000 0.193 64 E C 2.112 178.824 176.600 0.186 0.000 0.989 64 E CA 1.329 57.751 56.400 0.038 0.000 0.800 64 E CB -0.520 29.220 29.700 0.067 0.000 0.746 64 E HN 0.109 nan 8.360 nan 0.000 0.452 65 A N 0.955 123.838 122.820 0.106 0.000 1.898 65 A HA -0.130 4.184 4.320 -0.009 0.000 0.216 65 A C 2.220 179.803 177.584 -0.001 0.000 1.181 65 A CA 1.097 53.184 52.037 0.083 0.000 0.620 65 A CB -0.676 18.383 19.000 0.099 0.000 0.819 65 A HN 0.331 nan 8.150 nan 0.000 0.442 66 L N -1.755 119.475 121.223 0.012 0.000 2.083 66 L HA -0.209 4.125 4.340 -0.009 0.000 0.209 66 L C 2.605 179.450 176.870 -0.042 0.000 1.083 66 L CA 1.824 56.658 54.840 -0.010 0.000 0.752 66 L CB -0.608 41.450 42.059 -0.001 0.000 0.899 66 L HN 0.667 nan 8.230 nan 0.000 0.433 67 Y N -0.456 119.764 120.300 -0.134 0.000 2.089 67 Y HA -0.271 4.274 4.550 -0.009 0.000 0.282 67 Y C 2.194 177.849 175.900 -0.408 0.000 1.139 67 Y CA 1.349 59.308 58.100 -0.235 0.000 1.123 67 Y CB -0.758 37.587 38.460 -0.190 0.000 0.980 67 Y HN 0.033 nan 8.280 nan 0.000 0.493 68 W N 0.065 120.982 121.300 -0.639 0.000 2.358 68 W HA -0.188 4.465 4.660 -0.011 0.000 0.303 68 W C 2.374 178.326 176.519 -0.945 0.000 1.208 68 W CA 1.127 57.812 57.345 -1.100 0.000 1.274 68 W CB -0.619 27.951 29.460 -1.484 0.000 1.138 68 W HN 0.250 nan 8.180 nan 0.000 0.515 69 L N 1.272 122.236 121.223 -0.431 0.000 1.989 69 L HA -0.179 4.156 4.340 -0.009 0.000 0.211 69 L C 2.395 179.216 176.870 -0.082 0.000 1.071 69 L CA 2.667 57.458 54.840 -0.082 0.000 0.749 69 L CB -1.308 40.757 42.059 0.010 0.000 0.890 69 L HN -0.031 nan 8.230 nan 0.000 0.431 70 A N -0.479 122.236 122.820 -0.175 0.000 1.908 70 A HA -0.237 4.078 4.320 -0.009 0.000 0.218 70 A C 2.441 179.899 177.584 -0.211 0.000 1.181 70 A CA 1.926 53.861 52.037 -0.170 0.000 0.627 70 A CB -0.630 18.261 19.000 -0.182 0.000 0.818 70 A HN 0.534 nan 8.150 nan 0.000 0.445 71 R N -1.003 119.270 120.500 -0.380 0.000 2.091 71 R HA -0.108 4.227 4.340 -0.009 0.000 0.238 71 R C 2.253 178.501 176.300 -0.087 0.000 1.136 71 R CA 1.908 57.797 56.100 -0.352 0.000 0.959 71 R CB -0.745 29.132 30.300 -0.706 0.000 0.856 71 R HN 0.575 nan 8.270 nan 0.000 0.437 72 T N 1.010 115.583 114.554 0.032 0.000 2.867 72 T HA -0.140 4.204 4.350 -0.009 0.000 0.268 72 T C 1.744 176.493 174.700 0.081 0.000 1.057 72 T CA 1.100 63.335 62.100 0.225 0.000 1.136 72 T CB -0.071 69.070 68.868 0.454 0.000 0.874 72 T HN 0.363 nan 8.240 nan 0.000 0.466 73 Q N 0.426 120.244 119.800 0.031 0.000 2.119 73 Q HA 0.049 4.383 4.340 -0.009 0.000 0.201 73 Q C 2.343 178.322 176.000 -0.036 0.000 0.972 73 Q CA 0.970 56.776 55.803 0.004 0.000 0.847 73 Q CB -0.402 28.327 28.738 -0.015 0.000 0.903 73 Q HN 0.463 nan 8.270 nan 0.000 0.433 74 L N 0.595 121.777 121.223 -0.068 0.000 2.046 74 L HA -0.209 4.125 4.340 -0.009 0.000 0.208 74 L C 2.371 179.187 176.870 -0.090 0.000 1.077 74 L CA 0.970 55.762 54.840 -0.081 0.000 0.747 74 L CB -0.337 41.665 42.059 -0.094 0.000 0.896 74 L HN 0.088 nan 8.230 nan 0.000 0.432 75 K N 0.334 120.649 120.400 -0.142 0.000 2.097 75 K HA -0.059 4.256 4.320 -0.009 0.000 0.206 75 K C 1.736 178.271 176.600 -0.108 0.000 1.049 75 K CA 1.201 57.336 56.287 -0.253 0.000 0.933 75 K CB -0.347 31.695 32.500 -0.764 0.000 0.717 75 K HN 0.339 nan 8.250 nan 0.000 0.442 76 L N 0.539 121.739 121.223 -0.038 0.000 2.645 76 L HA 0.098 4.432 4.340 -0.009 0.000 0.234 76 L C 0.913 177.787 176.870 0.007 0.000 1.165 76 L CA 0.218 55.074 54.840 0.027 0.000 0.944 76 L CB -0.629 41.468 42.059 0.063 0.000 1.149 76 L HN 0.329 nan 8.230 nan 0.000 0.446 77 G N 0.708 109.498 108.800 -0.017 0.000 2.180 77 G HA2 -0.309 3.645 3.960 -0.009 0.000 0.263 77 G HA3 -0.309 3.645 3.960 -0.009 0.000 0.263 77 G C 0.426 175.311 174.900 -0.026 0.000 0.989 77 G CA 0.050 45.137 45.100 -0.022 0.000 0.692 77 G HN 0.384 nan 8.290 nan 0.000 0.526 78 L N 1.434 122.643 121.223 -0.023 0.000 2.480 78 L HA 0.221 4.556 4.340 -0.009 0.000 0.243 78 L C 2.123 178.965 176.870 -0.046 0.000 1.315 78 L CA -0.803 54.022 54.840 -0.025 0.000 1.231 78 L CB 0.039 42.093 42.059 -0.009 0.000 1.444 78 L HN 0.048 nan 8.230 nan 0.000 0.409 79 V N 0.870 120.749 119.914 -0.059 0.000 2.215 79 V HA -0.353 3.761 4.120 -0.009 0.000 0.246 79 V C 2.180 178.220 176.094 -0.090 0.000 1.047 79 V CA 2.134 64.383 62.300 -0.086 0.000 0.999 79 V CB -0.451 31.313 31.823 -0.098 0.000 0.635 79 V HN 0.765 nan 8.190 nan 0.000 0.450 80 N N 0.320 118.976 118.700 -0.073 0.000 2.049 80 N HA -0.195 4.539 4.740 -0.009 0.000 0.198 80 N C -0.161 175.313 175.510 -0.060 0.000 1.030 80 N CA 2.445 55.457 53.050 -0.063 0.000 0.870 80 N CB -2.016 36.449 38.487 -0.037 0.000 1.045 80 N HN 0.415 nan 8.380 nan 0.000 0.434 81 P HA -0.037 nan 4.420 nan 0.000 0.218 81 P C 1.019 178.286 177.300 -0.056 0.000 1.148 81 P CA 1.476 64.552 63.100 -0.039 0.000 0.822 81 P CB -0.042 31.644 31.700 -0.023 0.000 0.784 82 A N -1.090 121.685 122.820 -0.076 0.000 1.975 82 A HA -0.057 4.257 4.320 -0.009 0.000 0.215 82 A C 2.020 179.527 177.584 -0.128 0.000 1.170 82 A CA 0.794 52.771 52.037 -0.100 0.000 0.656 82 A CB -1.407 17.527 19.000 -0.109 0.000 0.821 82 A HN 0.154 nan 8.150 nan 0.000 0.449 83 L N -0.334 120.801 121.223 -0.147 0.000 2.093 83 L HA -0.055 4.279 4.340 -0.009 0.000 0.208 83 L C 2.104 178.894 176.870 -0.134 0.000 1.085 83 L CA 2.441 57.161 54.840 -0.199 0.000 0.755 83 L CB -0.303 41.625 42.059 -0.219 0.000 0.904 83 L HN 0.364 nan 8.230 nan 0.000 0.435 84 E N -0.145 120.002 120.200 -0.089 0.000 2.152 84 E HA -0.158 4.186 4.350 -0.009 0.000 0.192 84 E C 1.933 178.499 176.600 -0.057 0.000 0.983 84 E CA 1.471 57.836 56.400 -0.058 0.000 0.818 84 E CB -0.217 29.459 29.700 -0.039 0.000 0.758 84 E HN 0.659 nan 8.360 nan 0.000 0.467 85 N N -1.088 117.573 118.700 -0.064 0.000 2.300 85 N HA -0.036 4.698 4.740 -0.009 0.000 0.179 85 N C 1.697 177.168 175.510 -0.065 0.000 1.016 85 N CA 0.652 53.669 53.050 -0.056 0.000 0.876 85 N CB -0.053 38.401 38.487 -0.056 0.000 0.979 85 N HN 0.224 nan 8.380 nan 0.000 0.432 86 G N 1.349 110.095 108.800 -0.090 0.000 2.402 86 G HA2 -0.207 3.747 3.960 -0.009 0.000 0.216 86 G HA3 -0.207 3.747 3.960 -0.009 0.000 0.216 86 G C 1.456 176.292 174.900 -0.107 0.000 1.162 86 G CA 0.609 45.648 45.100 -0.103 0.000 0.777 86 G HN 0.193 nan 8.290 nan 0.000 0.539 87 K N -0.375 119.972 120.400 -0.089 0.000 2.032 87 K HA -0.111 4.203 4.320 -0.009 0.000 0.209 87 K C 2.687 179.248 176.600 -0.065 0.000 1.048 87 K CA 1.639 57.886 56.287 -0.066 0.000 0.927 87 K CB -0.372 32.104 32.500 -0.039 0.000 0.712 87 K HN 0.328 nan 8.250 nan 0.000 0.441 88 T N 0.331 114.853 114.554 -0.055 0.000 3.072 88 T HA 0.010 4.355 4.350 -0.009 0.000 0.266 88 T C 1.602 176.270 174.700 -0.053 0.000 1.127 88 T CA 0.493 62.566 62.100 -0.046 0.000 1.107 88 T CB 0.019 68.866 68.868 -0.034 0.000 0.910 88 T HN 0.093 nan 8.240 nan 0.000 0.513 89 L N -0.033 121.151 121.223 -0.066 0.000 2.202 89 L HA 0.146 4.481 4.340 -0.009 0.000 0.205 89 L C 2.601 179.406 176.870 -0.108 0.000 1.083 89 L CA 0.495 55.303 54.840 -0.053 0.000 0.790 89 L CB -0.028 42.023 42.059 -0.013 0.000 0.942 89 L HN 0.156 nan 8.230 nan 0.000 0.452 90 V N -0.344 119.451 119.914 -0.198 0.000 2.719 90 V HA -0.102 4.013 4.120 -0.009 0.000 0.252 90 V C 2.495 178.502 176.094 -0.145 0.000 1.065 90 V CA 1.394 63.508 62.300 -0.309 0.000 1.086 90 V CB -0.257 31.298 31.823 -0.447 0.000 0.700 90 V HN 0.416 nan 8.190 nan 0.000 0.467 91 A N -0.202 122.563 122.820 -0.092 0.000 1.930 91 A HA -0.051 4.263 4.320 -0.009 0.000 0.215 91 A C 2.250 179.812 177.584 -0.036 0.000 1.176 91 A CA 0.954 52.961 52.037 -0.049 0.000 0.632 91 A CB -0.158 18.820 19.000 -0.037 0.000 0.819 91 A HN 0.382 nan 8.150 nan 0.000 0.445 92 R N -0.624 119.851 120.500 -0.041 0.000 2.308 92 R HA 0.117 4.451 4.340 -0.009 0.000 0.202 92 R C -0.397 175.882 176.300 -0.034 0.000 0.898 92 R CA 0.876 56.956 56.100 -0.034 0.000 1.046 92 R CB 0.109 30.387 30.300 -0.037 0.000 1.026 92 R HN 0.433 nan 8.270 nan 0.000 0.512 93 T N 0.969 115.503 114.554 -0.033 0.000 3.816 93 T HA 0.148 4.492 4.350 -0.009 0.000 0.232 93 T C -2.148 172.568 174.700 0.026 0.000 1.125 93 T CA -0.858 61.235 62.100 -0.012 0.000 1.609 93 T CB 1.791 70.635 68.868 -0.039 0.000 0.805 93 T HN -0.046 nan 8.240 nan 0.000 0.647 94 P HA -0.066 nan 4.420 nan 0.000 0.229 94 P C 0.937 178.370 177.300 0.221 0.000 1.150 94 P CA 0.674 63.831 63.100 0.096 0.000 0.765 94 P CB 0.291 32.045 31.700 0.089 0.000 0.783 95 R N -2.322 118.265 120.500 0.144 0.000 2.280 95 R HA 0.074 4.408 4.340 -0.009 0.000 0.195 95 R C 0.488 176.881 176.300 0.154 0.000 0.935 95 R CA -0.185 55.988 56.100 0.122 0.000 1.033 95 R CB -0.145 30.191 30.300 0.060 0.000 0.964 95 R HN 0.163 nan 8.270 nan 0.000 0.489 96 Y N 1.152 121.457 120.300 0.008 0.000 2.365 96 Y HA 0.088 4.632 4.550 -0.010 0.000 0.340 96 Y C 1.044 176.942 175.900 -0.003 0.000 1.016 96 Y CA -0.674 57.384 58.100 -0.069 0.000 1.196 96 Y CB 0.619 39.005 38.460 -0.123 0.000 1.167 96 Y HN -0.114 nan 8.280 nan 0.000 0.509 97 L N 4.830 125.800 121.223 -0.422 0.000 2.131 97 L HA -0.123 4.212 4.340 -0.009 0.000 0.210 97 L C 2.323 178.892 176.870 -0.502 0.000 1.092 97 L CA 1.242 55.859 54.840 -0.370 0.000 0.759 97 L CB -0.701 40.978 42.059 -0.632 0.000 0.903 97 L HN 0.980 nan 8.230 nan 0.000 0.435 98 G N 0.280 108.319 108.800 -1.268 0.000 2.529 98 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.219 98 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.219 98 G C 1.569 176.311 174.900 -0.263 0.000 1.177 98 G CA 0.971 45.463 45.100 -1.013 0.000 0.773 98 G HN 0.489 nan 8.290 nan 0.000 0.573 99 G N 0.081 108.751 108.800 -0.215 0.000 2.476 99 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.218 99 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.218 99 G C 1.629 176.390 174.900 -0.232 0.000 1.164 99 G CA 1.232 46.209 45.100 -0.204 0.000 0.768 99 G HN 0.516 nan 8.290 nan 0.000 0.560 100 Y N -0.041 120.207 120.300 -0.087 0.000 2.200 100 Y HA -0.023 4.521 4.550 -0.010 0.000 0.290 100 Y C 3.132 179.005 175.900 -0.045 0.000 1.137 100 Y CA 1.047 59.115 58.100 -0.054 0.000 1.163 100 Y CB -0.312 38.104 38.460 -0.075 0.000 0.988 100 Y HN 0.027 nan 8.280 nan 0.000 0.518 101 M N -0.528 119.124 119.600 0.088 0.000 2.067 101 M HA -0.200 4.275 4.480 -0.009 0.000 0.260 101 M C 2.261 178.573 176.300 0.020 0.000 1.069 101 M CA 1.260 56.594 55.300 0.056 0.000 1.117 101 M CB -1.275 31.360 32.600 0.059 0.000 1.334 101 M HN 0.178 nan 8.290 nan 0.000 0.407 102 V N 0.719 120.632 119.914 -0.001 0.000 2.231 102 V HA -0.282 3.832 4.120 -0.009 0.000 0.248 102 V C 2.536 178.576 176.094 -0.091 0.000 1.054 102 V CA 1.820 64.078 62.300 -0.070 0.000 1.015 102 V CB -0.958 30.816 31.823 -0.083 0.000 0.638 102 V HN 0.363 nan 8.190 nan 0.000 0.444 103 L N 0.242 121.414 121.223 -0.086 0.000 2.043 103 L HA -0.182 4.152 4.340 -0.009 0.000 0.212 103 L C 2.674 179.511 176.870 -0.055 0.000 1.075 103 L CA 2.478 57.242 54.840 -0.126 0.000 0.752 103 L CB -0.890 41.139 42.059 -0.050 0.000 0.891 103 L HN 0.408 nan 8.230 nan 0.000 0.432 104 S N -0.919 114.821 115.700 0.067 0.000 2.356 104 S HA -0.231 4.233 4.470 -0.009 0.000 0.223 104 S C 1.905 176.551 174.600 0.077 0.000 1.032 104 S CA 1.685 59.963 58.200 0.131 0.000 1.005 104 S CB -0.278 62.973 63.200 0.085 0.000 0.867 104 S HN 0.642 nan 8.310 nan 0.000 0.449 105 E N 0.685 120.890 120.200 0.007 0.000 2.150 105 E HA 0.054 4.398 4.350 -0.009 0.000 0.193 105 E C 2.342 178.917 176.600 -0.042 0.000 0.985 105 E CA 0.887 57.281 56.400 -0.010 0.000 0.814 105 E CB -0.325 29.357 29.700 -0.031 0.000 0.752 105 E HN 0.630 nan 8.360 nan 0.000 0.466 106 A N 0.363 123.111 122.820 -0.120 0.000 1.902 106 A HA -0.202 4.112 4.320 -0.009 0.000 0.217 106 A C 1.688 179.149 177.584 -0.205 0.000 1.181 106 A CA 1.274 53.187 52.037 -0.207 0.000 0.623 106 A CB -0.702 18.104 19.000 -0.325 0.000 0.818 106 A HN 0.267 nan 8.150 nan 0.000 0.443 107 Y N -0.348 119.942 120.300 -0.016 0.000 2.293 107 Y HA -0.109 4.435 4.550 -0.009 0.000 0.291 107 Y C 2.577 178.487 175.900 0.017 0.000 1.137 107 Y CA 1.010 59.116 58.100 0.011 0.000 1.202 107 Y CB -0.624 37.884 38.460 0.080 0.000 0.990 107 Y HN 0.099 nan 8.280 nan 0.000 0.537 108 V N -0.437 119.575 119.914 0.165 0.000 2.358 108 V HA -0.303 3.812 4.120 -0.009 0.000 0.246 108 V C 2.511 178.685 176.094 0.133 0.000 1.047 108 V CA 1.591 63.988 62.300 0.162 0.000 1.035 108 V CB -1.328 30.554 31.823 0.098 0.000 0.658 108 V HN 0.429 nan 8.190 nan 0.000 0.452 109 A N -0.053 122.782 122.820 0.025 0.000 1.883 109 A HA -0.190 4.125 4.320 -0.009 0.000 0.217 109 A C 2.191 179.724 177.584 -0.086 0.000 1.186 109 A CA 1.896 53.915 52.037 -0.029 0.000 0.624 109 A CB -0.626 18.334 19.000 -0.066 0.000 0.822 109 A HN 0.505 nan 8.150 nan 0.000 0.444 110 L N -1.817 119.305 121.223 -0.169 0.000 2.191 110 L HA -0.199 4.136 4.340 -0.009 0.000 0.212 110 L C 2.555 179.221 176.870 -0.340 0.000 1.103 110 L CA 1.589 56.191 54.840 -0.397 0.000 0.769 110 L CB -0.553 41.042 42.059 -0.773 0.000 0.908 110 L HN 0.675 nan 8.230 nan 0.000 0.438 111 Y N 0.792 120.992 120.300 -0.167 0.000 2.263 111 Y HA -0.141 4.403 4.550 -0.010 0.000 0.292 111 Y C 2.626 178.535 175.900 0.014 0.000 1.130 111 Y CA 1.164 59.275 58.100 0.018 0.000 1.179 111 Y CB -0.150 38.359 38.460 0.082 0.000 0.998 111 Y HN -0.045 nan 8.280 nan 0.000 0.532 112 R N 0.048 120.349 120.500 -0.331 0.000 2.075 112 R HA -0.156 4.178 4.340 -0.009 0.000 0.232 112 R C 2.210 178.343 176.300 -0.279 0.000 1.126 112 R CA 1.429 57.300 56.100 -0.383 0.000 0.963 112 R CB -0.436 29.791 30.300 -0.122 0.000 0.858 112 R HN 0.416 nan 8.270 nan 0.000 0.435 113 Q N 1.499 121.186 119.800 -0.189 0.000 2.482 113 Q HA 0.062 4.397 4.340 -0.009 0.000 0.209 113 Q C -0.473 175.459 176.000 -0.113 0.000 0.961 113 Q CA -0.023 55.700 55.803 -0.134 0.000 0.945 113 Q CB 0.247 28.915 28.738 -0.117 0.000 1.012 113 Q HN 0.194 nan 8.270 nan 0.000 0.515 114 A N 2.083 124.818 122.820 -0.142 0.000 2.524 114 A HA -0.089 4.225 4.320 -0.009 0.000 0.271 114 A C 1.108 178.685 177.584 -0.011 0.000 1.097 114 A CA 0.178 52.203 52.037 -0.020 0.000 0.791 114 A CB 0.040 19.031 19.000 -0.015 0.000 1.028 114 A HN 0.445 nan 8.150 nan 0.000 0.518 115 E N 1.853 122.073 120.200 0.034 0.000 2.058 115 E HA -0.172 4.172 4.350 -0.009 0.000 0.194 115 E C 0.331 176.946 176.600 0.025 0.000 0.997 115 E CA 1.232 57.645 56.400 0.022 0.000 0.801 115 E CB 0.099 29.821 29.700 0.038 0.000 0.746 115 E HN 0.824 nan 8.360 nan 0.000 0.450 116 D N -0.928 119.502 120.400 0.049 0.000 2.332 116 D HA 0.069 4.703 4.640 -0.009 0.000 0.252 116 D C 1.024 177.355 176.300 0.052 0.000 1.050 116 D CA -0.326 53.700 54.000 0.043 0.000 0.970 116 D CB 1.274 42.101 40.800 0.044 0.000 1.141 116 D HN -0.058 nan 8.370 nan 0.000 0.485 117 R N 0.743 121.272 120.500 0.048 0.000 2.075 117 R HA -0.067 4.267 4.340 -0.009 0.000 0.226 117 R C 1.866 178.223 176.300 0.094 0.000 1.114 117 R CA 1.244 57.383 56.100 0.067 0.000 0.972 117 R CB 0.017 30.350 30.300 0.054 0.000 0.869 117 R HN 0.580 nan 8.270 nan 0.000 0.437 118 E N 0.157 120.395 120.200 0.063 0.000 2.208 118 E HA -0.214 4.130 4.350 -0.009 0.000 0.193 118 E C 2.008 178.632 176.600 0.040 0.000 0.988 118 E CA 0.537 56.966 56.400 0.048 0.000 0.828 118 E CB -0.340 29.372 29.700 0.021 0.000 0.763 118 E HN 0.258 nan 8.360 nan 0.000 0.478 119 R N 1.286 121.814 120.500 0.048 0.000 2.096 119 R HA -0.095 4.239 4.340 -0.009 0.000 0.235 119 R C 2.347 178.709 176.300 0.104 0.000 1.127 119 R CA 1.634 57.748 56.100 0.023 0.000 0.968 119 R CB -0.543 29.808 30.300 0.086 0.000 0.861 119 R HN 0.289 nan 8.270 nan 0.000 0.440 120 G N 1.060 110.013 108.800 0.256 0.000 2.402 120 G HA2 -0.301 3.653 3.960 -0.009 0.000 0.216 120 G HA3 -0.301 3.653 3.960 -0.009 0.000 0.216 120 G C 1.368 176.534 174.900 0.442 0.000 1.162 120 G CA 0.809 46.214 45.100 0.508 0.000 0.777 120 G HN 0.366 nan 8.290 nan 0.000 0.539 121 K N 0.412 120.946 120.400 0.225 0.000 2.074 121 K HA -0.059 4.256 4.320 -0.009 0.000 0.209 121 K C 2.568 179.170 176.600 0.003 0.000 1.048 121 K CA 1.673 58.006 56.287 0.077 0.000 0.926 121 K CB -0.709 31.815 32.500 0.039 0.000 0.713 121 K HN 0.209 nan 8.250 nan 0.000 0.444 122 G N 0.160 108.926 108.800 -0.057 0.000 2.491 122 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.218 122 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.218 122 G C 1.131 175.934 174.900 -0.162 0.000 1.180 122 G CA 1.282 46.282 45.100 -0.167 0.000 0.774 122 G HN 0.350 nan 8.290 nan 0.000 0.562 123 Y N -0.055 120.239 120.300 -0.009 0.000 2.151 123 Y HA -0.068 4.478 4.550 -0.008 0.000 0.284 123 Y C 2.737 178.586 175.900 -0.086 0.000 1.166 123 Y CA 0.778 58.872 58.100 -0.011 0.000 1.163 123 Y CB -0.692 37.880 38.460 0.187 0.000 0.974 123 Y HN 0.091 nan 8.280 nan 0.000 0.511 124 L N -0.075 121.199 121.223 0.084 0.000 2.093 124 L HA -0.162 4.172 4.340 -0.009 0.000 0.208 124 L C 2.324 179.117 176.870 -0.127 0.000 1.085 124 L CA 1.658 56.449 54.840 -0.082 0.000 0.755 124 L CB -0.960 40.950 42.059 -0.247 0.000 0.904 124 L HN 0.132 nan 8.230 nan 0.000 0.435 125 E N -0.789 119.338 120.200 -0.122 0.000 2.110 125 E HA -0.218 4.126 4.350 -0.009 0.000 0.193 125 E C 2.213 178.705 176.600 -0.179 0.000 0.988 125 E CA 1.208 57.528 56.400 -0.133 0.000 0.804 125 E CB -0.001 29.631 29.700 -0.113 0.000 0.745 125 E HN 0.515 nan 8.360 nan 0.000 0.458 126 Q N -0.698 118.936 119.800 -0.275 0.000 2.119 126 Q HA -0.088 4.247 4.340 -0.009 0.000 0.201 126 Q C 2.190 177.987 176.000 -0.339 0.000 0.972 126 Q CA 1.191 56.728 55.803 -0.443 0.000 0.847 126 Q CB -0.134 28.014 28.738 -0.984 0.000 0.903 126 Q HN 0.335 nan 8.270 nan 0.000 0.433 127 A N 1.003 123.694 122.820 -0.215 0.000 1.930 127 A HA -0.133 4.181 4.320 -0.009 0.000 0.217 127 A C 2.056 179.593 177.584 -0.078 0.000 1.175 127 A CA 0.926 52.956 52.037 -0.012 0.000 0.627 127 A CB -0.569 18.457 19.000 0.044 0.000 0.815 127 A HN 0.270 nan 8.150 nan 0.000 0.443 128 L N -0.900 120.232 121.223 -0.151 0.000 2.093 128 L HA -0.139 4.196 4.340 -0.009 0.000 0.208 128 L C 2.943 179.739 176.870 -0.124 0.000 1.085 128 L CA 1.524 56.247 54.840 -0.196 0.000 0.755 128 L CB -0.382 41.538 42.059 -0.232 0.000 0.904 128 L HN 0.521 nan 8.230 nan 0.000 0.435 129 S N -0.471 115.169 115.700 -0.101 0.000 2.356 129 S HA -0.144 4.320 4.470 -0.009 0.000 0.223 129 S C 1.916 176.502 174.600 -0.022 0.000 1.032 129 S CA 1.307 59.469 58.200 -0.063 0.000 1.005 129 S CB -0.069 63.087 63.200 -0.073 0.000 0.867 129 S HN 0.196 nan 8.310 nan 0.000 0.449 130 V N 2.084 122.008 119.914 0.016 0.000 2.427 130 V HA -0.099 4.016 4.120 -0.009 0.000 0.248 130 V C 2.347 178.488 176.094 0.078 0.000 1.051 130 V CA 1.522 63.899 62.300 0.127 0.000 1.048 130 V CB -0.675 31.274 31.823 0.211 0.000 0.666 130 V HN 0.448 nan 8.190 nan 0.000 0.456 131 L N -0.282 120.939 121.223 -0.003 0.000 2.056 131 L HA -0.177 4.158 4.340 -0.009 0.000 0.207 131 L C 2.611 179.401 176.870 -0.133 0.000 1.078 131 L CA 1.519 56.316 54.840 -0.072 0.000 0.749 131 L CB -0.515 41.482 42.059 -0.103 0.000 0.901 131 L HN 0.265 nan 8.230 nan 0.000 0.433 132 K N 0.501 120.838 120.400 -0.106 0.000 2.032 132 K HA -0.193 4.121 4.320 -0.009 0.000 0.209 132 K C 1.671 178.190 176.600 -0.135 0.000 1.048 132 K CA 1.701 57.927 56.287 -0.101 0.000 0.927 132 K CB -0.294 32.170 32.500 -0.060 0.000 0.712 132 K HN 0.218 nan 8.250 nan 0.000 0.441 133 D N -0.039 120.282 120.400 -0.132 0.000 2.144 133 D HA -0.142 4.493 4.640 -0.009 0.000 0.199 133 D C 1.736 177.755 176.300 -0.468 0.000 0.984 133 D CA 1.503 55.393 54.000 -0.184 0.000 0.834 133 D CB -0.350 40.432 40.800 -0.030 0.000 0.955 133 D HN 0.342 nan 8.370 nan 0.000 0.465 134 A N 1.008 123.423 122.820 -0.675 0.000 1.933 134 A HA -0.215 4.100 4.320 -0.009 0.000 0.218 134 A C 2.094 179.412 177.584 -0.443 0.000 1.175 134 A CA 1.688 53.186 52.037 -0.899 0.000 0.628 134 A CB -0.623 18.005 19.000 -0.621 0.000 0.814 134 A HN 0.293 nan 8.150 nan 0.000 0.444 135 E N -0.430 119.595 120.200 -0.292 0.000 2.209 135 E HA -0.224 4.120 4.350 -0.009 0.000 0.196 135 E C 1.845 178.358 176.600 -0.144 0.000 0.993 135 E CA 0.823 57.109 56.400 -0.190 0.000 0.819 135 E CB -0.017 29.594 29.700 -0.148 0.000 0.745 135 E HN 0.380 nan 8.360 nan 0.000 0.477 136 R N -0.071 120.328 120.500 -0.169 0.000 2.189 136 R HA -0.026 4.309 4.340 -0.009 0.000 0.218 136 R C 2.140 178.368 176.300 -0.121 0.000 1.074 136 R CA 0.639 56.668 56.100 -0.119 0.000 0.991 136 R CB -0.270 29.965 30.300 -0.107 0.000 0.883 136 R HN 0.191 nan 8.270 nan 0.000 0.457 137 V N 0.685 120.487 119.914 -0.186 0.000 3.235 137 V HA 0.046 4.160 4.120 -0.009 0.000 0.259 137 V C 0.429 176.449 176.094 -0.123 0.000 1.133 137 V CA 0.451 62.659 62.300 -0.153 0.000 1.128 137 V CB -0.472 31.225 31.823 -0.211 0.000 0.757 137 V HN 0.270 nan 8.190 nan 0.000 0.469 138 N N -0.619 118.010 118.700 -0.119 0.000 3.429 138 N HA 0.144 4.878 4.740 -0.009 0.000 0.221 138 N C -2.839 172.663 175.510 -0.012 0.000 1.195 138 N CA -0.549 52.464 53.050 -0.062 0.000 0.938 138 N CB 2.053 40.485 38.487 -0.092 0.000 1.609 138 N HN -0.109 nan 8.380 nan 0.000 0.704 139 P HA 0.229 nan 4.420 nan 0.000 0.235 139 P C 0.406 177.839 177.300 0.222 0.000 1.177 139 P CA 0.585 63.749 63.100 0.106 0.000 0.785 139 P CB 0.378 32.126 31.700 0.079 0.000 0.885 140 R N -1.517 119.075 120.500 0.153 0.000 2.480 140 R HA 0.146 4.481 4.340 -0.009 0.000 0.277 140 R C -0.261 176.163 176.300 0.206 0.000 1.008 140 R CA -0.325 55.867 56.100 0.153 0.000 1.090 140 R CB -0.321 30.032 30.300 0.089 0.000 1.234 140 R HN 0.147 nan 8.270 nan 0.000 0.549 141 Y N 0.915 121.256 120.300 0.069 0.000 2.477 141 Y HA 0.227 4.772 4.550 -0.009 0.000 0.349 141 Y C 1.164 177.116 175.900 0.086 0.000 0.977 141 Y CA -1.367 56.749 58.100 0.027 0.000 1.214 141 Y CB 0.631 39.058 38.460 -0.055 0.000 1.124 141 Y HN 0.090 nan 8.280 nan 0.000 0.521 142 A N 7.384 130.046 122.820 -0.263 0.000 1.884 142 A HA -0.178 4.136 4.320 -0.009 0.000 0.219 142 A C -0.455 176.958 177.584 -0.285 0.000 1.197 142 A CA 1.972 53.889 52.037 -0.201 0.000 0.637 142 A CB -1.708 17.175 19.000 -0.195 0.000 0.827 142 A HN 0.695 nan 8.150 nan 0.000 0.450 143 P HA -0.180 nan 4.420 nan 0.000 0.216 143 P C 1.496 178.695 177.300 -0.169 0.000 1.154 143 P CA 1.067 63.942 63.100 -0.375 0.000 0.865 143 P CB -0.171 31.235 31.700 -0.490 0.000 0.789 144 L N -1.634 119.506 121.223 -0.137 0.000 1.989 144 L HA -0.232 4.103 4.340 -0.009 0.000 0.211 144 L C 2.652 179.417 176.870 -0.175 0.000 1.071 144 L CA 1.657 56.429 54.840 -0.114 0.000 0.749 144 L CB -1.328 40.636 42.059 -0.158 0.000 0.890 144 L HN 0.183 nan 8.230 nan 0.000 0.431 145 H N -0.508 118.538 119.070 -0.040 0.000 2.421 145 H HA -0.163 4.387 4.556 -0.010 0.000 0.298 145 H C 2.121 177.430 175.328 -0.031 0.000 1.087 145 H CA 1.561 57.594 56.048 -0.025 0.000 1.330 145 H CB -0.040 29.705 29.762 -0.028 0.000 1.388 145 H HN 0.208 nan 8.280 nan 0.000 0.526 146 L N 1.074 122.321 121.223 0.039 0.000 2.005 146 L HA -0.134 4.200 4.340 -0.009 0.000 0.207 146 L C 2.344 179.208 176.870 -0.009 0.000 1.072 146 L CA 1.623 56.464 54.840 0.002 0.000 0.744 146 L CB -0.593 41.447 42.059 -0.031 0.000 0.895 146 L HN 0.013 nan 8.230 nan 0.000 0.433 147 Q N -0.103 119.680 119.800 -0.028 0.000 2.084 147 Q HA -0.237 4.098 4.340 -0.009 0.000 0.202 147 Q C 2.506 178.467 176.000 -0.065 0.000 0.978 147 Q CA 1.727 57.509 55.803 -0.036 0.000 0.844 147 Q CB -0.340 28.378 28.738 -0.033 0.000 0.898 147 Q HN 0.537 nan 8.270 nan 0.000 0.426 148 R N -0.544 119.910 120.500 -0.077 0.000 2.091 148 R HA -0.128 4.206 4.340 -0.009 0.000 0.238 148 R C 2.165 178.422 176.300 -0.072 0.000 1.136 148 R CA 1.480 57.495 56.100 -0.142 0.000 0.959 148 R CB -0.432 29.821 30.300 -0.078 0.000 0.856 148 R HN 0.322 nan 8.270 nan 0.000 0.437 149 G N 0.892 109.729 108.800 0.062 0.000 2.402 149 G HA2 -0.250 3.704 3.960 -0.009 0.000 0.216 149 G HA3 -0.250 3.704 3.960 -0.009 0.000 0.216 149 G C 1.412 176.348 174.900 0.059 0.000 1.162 149 G CA 0.445 45.621 45.100 0.126 0.000 0.777 149 G HN 0.332 nan 8.290 nan 0.000 0.539 150 L N 0.580 121.805 121.223 0.003 0.000 2.131 150 L HA -0.039 4.295 4.340 -0.009 0.000 0.210 150 L C 2.755 179.605 176.870 -0.033 0.000 1.092 150 L CA 0.749 55.585 54.840 -0.008 0.000 0.759 150 L CB -0.028 42.026 42.059 -0.008 0.000 0.903 150 L HN 0.129 nan 8.230 nan 0.000 0.435 151 V N -1.126 118.734 119.914 -0.090 0.000 2.407 151 V HA -0.260 3.854 4.120 -0.009 0.000 0.245 151 V C 2.144 178.146 176.094 -0.152 0.000 1.041 151 V CA 1.368 63.567 62.300 -0.169 0.000 1.040 151 V CB -0.712 30.956 31.823 -0.258 0.000 0.671 151 V HN 0.370 nan 8.190 nan 0.000 0.455 152 Y N 0.898 121.162 120.300 -0.061 0.000 2.224 152 Y HA -0.144 4.400 4.550 -0.010 0.000 0.289 152 Y C 2.510 178.376 175.900 -0.056 0.000 1.146 152 Y CA 0.976 59.043 58.100 -0.056 0.000 1.182 152 Y CB -1.019 37.418 38.460 -0.038 0.000 0.983 152 Y HN 0.195 nan 8.280 nan 0.000 0.524 153 A N 0.051 122.935 122.820 0.107 0.000 1.877 153 A HA -0.150 4.164 4.320 -0.009 0.000 0.216 153 A C 2.252 179.848 177.584 0.021 0.000 1.186 153 A CA 1.553 53.621 52.037 0.051 0.000 0.620 153 A CB -1.146 17.872 19.000 0.031 0.000 0.822 153 A HN 0.446 nan 8.150 nan 0.000 0.443 154 L N -0.735 120.471 121.223 -0.029 0.000 2.187 154 L HA -0.140 4.195 4.340 -0.009 0.000 0.213 154 L C 1.964 178.747 176.870 -0.145 0.000 1.100 154 L CA 0.735 55.518 54.840 -0.095 0.000 0.765 154 L CB -0.437 41.456 42.059 -0.276 0.000 0.904 154 L HN 0.342 nan 8.230 nan 0.000 0.437 155 L N -0.239 120.923 121.223 -0.101 0.000 2.599 155 L HA 0.119 4.453 4.340 -0.009 0.000 0.230 155 L C 1.403 178.283 176.870 0.016 0.000 1.141 155 L CA 0.347 55.155 54.840 -0.053 0.000 0.877 155 L CB -0.421 41.635 42.059 -0.005 0.000 1.009 155 L HN 0.451 nan 8.230 nan 0.000 0.447 156 G N 0.723 109.540 108.800 0.029 0.000 2.198 156 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.260 156 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.260 156 G C 0.204 175.125 174.900 0.035 0.000 1.025 156 G CA 0.078 45.201 45.100 0.039 0.000 0.769 156 G HN 0.542 nan 8.290 nan 0.000 0.507 157 E N 0.104 120.333 120.200 0.049 0.000 2.674 157 E HA 0.176 4.520 4.350 -0.009 0.000 0.240 157 E C 2.002 178.599 176.600 -0.006 0.000 1.213 157 E CA -0.195 56.217 56.400 0.020 0.000 1.357 157 E CB 0.075 29.803 29.700 0.046 0.000 1.467 157 E HN 0.714 nan 8.360 nan 0.000 0.448 158 R N 1.316 121.817 120.500 0.002 0.000 2.134 158 R HA -0.266 4.069 4.340 -0.009 0.000 0.248 158 R C 1.267 177.549 176.300 -0.031 0.000 1.143 158 R CA 2.223 58.323 56.100 -0.001 0.000 0.957 158 R CB -0.794 29.516 30.300 0.016 0.000 0.867 158 R HN 0.285 nan 8.270 nan 0.000 0.441 159 D N 1.626 121.996 120.400 -0.051 0.000 2.103 159 D HA -0.231 4.403 4.640 -0.009 0.000 0.190 159 D C 1.610 177.826 176.300 -0.139 0.000 0.997 159 D CA 1.644 55.598 54.000 -0.076 0.000 0.833 159 D CB -0.433 40.318 40.800 -0.081 0.000 0.961 159 D HN 0.411 nan 8.370 nan 0.000 0.447 160 K N 0.799 121.040 120.400 -0.265 0.000 2.148 160 K HA 0.032 4.346 4.320 -0.009 0.000 0.204 160 K C 2.416 178.838 176.600 -0.297 0.000 1.050 160 K CA 0.915 56.906 56.287 -0.494 0.000 0.942 160 K CB -0.137 31.615 32.500 -1.247 0.000 0.724 160 K HN 0.180 nan 8.250 nan 0.000 0.446 161 A N 1.819 124.576 122.820 -0.105 0.000 1.902 161 A HA -0.246 4.068 4.320 -0.009 0.000 0.217 161 A C 2.109 179.688 177.584 -0.008 0.000 1.181 161 A CA 1.756 53.826 52.037 0.055 0.000 0.623 161 A CB -0.448 18.583 19.000 0.051 0.000 0.818 161 A HN 0.424 nan 8.150 nan 0.000 0.443 162 E N -0.136 120.034 120.200 -0.051 0.000 2.051 162 E HA -0.121 4.223 4.350 -0.009 0.000 0.192 162 E C 2.145 178.721 176.600 -0.041 0.000 0.991 162 E CA 1.127 57.489 56.400 -0.064 0.000 0.799 162 E CB -0.303 29.381 29.700 -0.026 0.000 0.748 162 E HN 0.508 nan 8.360 nan 0.000 0.449 163 A N 0.574 123.369 122.820 -0.042 0.000 1.908 163 A HA -0.193 4.121 4.320 -0.009 0.000 0.218 163 A C 2.376 179.951 177.584 -0.014 0.000 1.181 163 A CA 2.033 54.048 52.037 -0.036 0.000 0.627 163 A CB -0.623 18.343 19.000 -0.057 0.000 0.818 163 A HN 0.335 nan 8.150 nan 0.000 0.445 164 S N 0.023 115.743 115.700 0.033 0.000 2.368 164 S HA -0.055 4.409 4.470 -0.009 0.000 0.224 164 S C 1.841 176.475 174.600 0.058 0.000 1.029 164 S CA 1.372 59.638 58.200 0.111 0.000 0.988 164 S CB -0.471 62.866 63.200 0.228 0.000 0.838 164 S HN 0.497 nan 8.310 nan 0.000 0.462 165 L N 1.220 122.452 121.223 0.017 0.000 2.046 165 L HA -0.104 4.230 4.340 -0.009 0.000 0.208 165 L C 2.500 179.344 176.870 -0.043 0.000 1.077 165 L CA 1.251 56.077 54.840 -0.024 0.000 0.747 165 L CB -0.497 41.518 42.059 -0.074 0.000 0.896 165 L HN 0.274 nan 8.230 nan 0.000 0.432 166 K N -0.596 119.776 120.400 -0.046 0.000 2.097 166 K HA -0.213 4.102 4.320 -0.009 0.000 0.206 166 K C 2.225 178.784 176.600 -0.068 0.000 1.049 166 K CA 0.995 57.255 56.287 -0.045 0.000 0.933 166 K CB -0.112 32.370 32.500 -0.030 0.000 0.717 166 K HN 0.212 nan 8.250 nan 0.000 0.442 167 Q N 0.744 120.489 119.800 -0.091 0.000 2.020 167 Q HA -0.131 4.203 4.340 -0.009 0.000 0.202 167 Q C 2.125 178.007 176.000 -0.196 0.000 0.982 167 Q CA 1.925 57.614 55.803 -0.190 0.000 0.838 167 Q CB -0.349 28.215 28.738 -0.289 0.000 0.899 167 Q HN 0.306 nan 8.270 nan 0.000 0.423 168 A N 0.761 123.523 122.820 -0.096 0.000 1.873 168 A HA -0.221 4.094 4.320 -0.009 0.000 0.218 168 A C 2.145 179.696 177.584 -0.056 0.000 1.193 168 A CA 1.717 53.734 52.037 -0.033 0.000 0.629 168 A CB -0.920 18.087 19.000 0.012 0.000 0.826 168 A HN 0.395 nan 8.150 nan 0.000 0.447 169 L N -0.376 120.815 121.223 -0.054 0.000 2.046 169 L HA -0.104 4.231 4.340 -0.009 0.000 0.208 169 L C 2.810 179.652 176.870 -0.046 0.000 1.077 169 L CA 2.085 56.898 54.840 -0.045 0.000 0.747 169 L CB -0.872 41.163 42.059 -0.040 0.000 0.896 169 L HN 0.394 nan 8.230 nan 0.000 0.432 170 A N -1.134 121.649 122.820 -0.060 0.000 2.024 170 A HA -0.169 4.145 4.320 -0.009 0.000 0.220 170 A C 2.235 179.787 177.584 -0.053 0.000 1.164 170 A CA 1.897 53.900 52.037 -0.057 0.000 0.643 170 A CB -0.657 18.298 19.000 -0.074 0.000 0.806 170 A HN 0.494 nan 8.150 nan 0.000 0.451 171 L N -1.482 119.703 121.223 -0.063 0.000 2.127 171 L HA 0.093 4.428 4.340 -0.009 0.000 0.203 171 L C 0.174 177.027 176.870 -0.028 0.000 1.080 171 L CA 0.593 55.408 54.840 -0.042 0.000 0.768 171 L CB -0.003 42.032 42.059 -0.040 0.000 0.924 171 L HN 0.225 nan 8.230 nan 0.000 0.444 172 E N 0.463 120.643 120.200 -0.035 0.000 2.361 172 E HA 0.118 4.462 4.350 -0.009 0.000 0.270 172 E C -1.474 175.111 176.600 -0.025 0.000 0.911 172 E CA -0.259 56.125 56.400 -0.027 0.000 0.818 172 E CB 1.882 31.560 29.700 -0.037 0.000 1.332 172 E HN -0.040 nan 8.360 nan 0.000 0.402 173 D N 2.940 123.330 120.400 -0.017 0.000 2.336 173 D HA 0.167 4.801 4.640 -0.009 0.000 0.249 173 D C -0.500 175.795 176.300 -0.009 0.000 1.213 173 D CA 0.364 54.354 54.000 -0.015 0.000 0.870 173 D CB 0.717 41.510 40.800 -0.011 0.000 1.076 173 D HN 0.416 nan 8.370 nan 0.000 0.483 174 T N 0.869 115.417 114.554 -0.010 0.000 2.864 174 T HA 0.461 4.806 4.350 -0.009 0.000 0.299 174 T C -2.332 172.369 174.700 0.001 0.000 1.166 174 T CA -1.495 60.605 62.100 -0.001 0.000 1.007 174 T CB 1.956 70.825 68.868 0.002 0.000 1.219 174 T HN -0.080 nan 8.240 nan 0.000 0.506 175 P HA -0.030 nan 4.420 nan 0.000 0.216 175 P C 1.423 178.738 177.300 0.025 0.000 1.153 175 P CA 1.028 64.140 63.100 0.020 0.000 0.848 175 P CB 0.140 31.857 31.700 0.029 0.000 0.787 176 E N -0.216 120.000 120.200 0.026 0.000 2.085 176 E HA -0.192 4.153 4.350 -0.009 0.000 0.194 176 E C 1.719 178.323 176.600 0.006 0.000 0.994 176 E CA 1.302 57.719 56.400 0.028 0.000 0.801 176 E CB -0.313 29.407 29.700 0.032 0.000 0.743 176 E HN 0.035 nan 8.360 nan 0.000 0.453 177 I N 1.033 121.597 120.570 -0.011 0.000 2.333 177 I HA -0.162 4.003 4.170 -0.009 0.000 0.246 177 I C 2.354 178.439 176.117 -0.053 0.000 1.106 177 I CA 0.841 62.121 61.300 -0.032 0.000 1.411 177 I CB -1.148 36.831 38.000 -0.035 0.000 1.082 177 I HN 0.148 nan 8.210 nan 0.000 0.420 178 R N 1.201 121.675 120.500 -0.044 0.000 2.117 178 R HA -0.104 4.230 4.340 -0.009 0.000 0.243 178 R C 2.302 178.528 176.300 -0.124 0.000 1.143 178 R CA 1.374 57.433 56.100 -0.069 0.000 0.968 178 R CB -1.300 28.973 30.300 -0.045 0.000 0.863 178 R HN 0.375 nan 8.270 nan 0.000 0.444 179 S N 1.307 116.966 115.700 -0.068 0.000 2.368 179 S HA -0.064 4.400 4.470 -0.009 0.000 0.224 179 S C 2.172 176.713 174.600 -0.098 0.000 1.029 179 S CA 1.108 59.273 58.200 -0.059 0.000 0.988 179 S CB -0.272 62.987 63.200 0.098 0.000 0.838 179 S HN 0.486 nan 8.310 nan 0.000 0.462 180 A N 1.784 124.561 122.820 -0.071 0.000 1.877 180 A HA -0.009 4.305 4.320 -0.009 0.000 0.216 180 A C 2.148 179.630 177.584 -0.169 0.000 1.186 180 A CA 1.176 53.166 52.037 -0.079 0.000 0.620 180 A CB -0.905 18.061 19.000 -0.057 0.000 0.822 180 A HN 0.428 nan 8.150 nan 0.000 0.443 181 L N -0.780 120.312 121.223 -0.219 0.000 2.013 181 L HA -0.281 4.053 4.340 -0.009 0.000 0.212 181 L C 3.086 179.657 176.870 -0.498 0.000 1.073 181 L CA 1.399 56.006 54.840 -0.388 0.000 0.753 181 L CB -0.488 41.403 42.059 -0.280 0.000 0.890 181 L HN 0.486 nan 8.230 nan 0.000 0.432 182 A N -0.616 121.993 122.820 -0.351 0.000 1.873 182 A HA -0.259 4.056 4.320 -0.009 0.000 0.218 182 A C 2.113 179.577 177.584 -0.200 0.000 1.193 182 A CA 1.839 53.645 52.037 -0.384 0.000 0.629 182 A CB -0.601 17.705 19.000 -1.157 0.000 0.826 182 A HN 0.419 nan 8.150 nan 0.000 0.447 183 E N -0.603 119.507 120.200 -0.150 0.000 2.070 183 E HA -0.214 4.131 4.350 -0.009 0.000 0.197 183 E C 1.953 178.530 176.600 -0.038 0.000 1.004 183 E CA 1.477 57.868 56.400 -0.015 0.000 0.805 183 E CB -0.541 29.166 29.700 0.012 0.000 0.744 183 E HN 0.516 nan 8.360 nan 0.000 0.451 184 L N 0.226 121.360 121.223 -0.148 0.000 2.265 184 L HA -0.154 4.180 4.340 -0.009 0.000 0.215 184 L C 1.893 178.711 176.870 -0.088 0.000 1.117 184 L CA 1.434 56.182 54.840 -0.153 0.000 0.782 184 L CB -0.450 41.453 42.059 -0.260 0.000 0.914 184 L HN 0.050 nan 8.230 nan 0.000 0.441 185 Y N -0.987 119.301 120.300 -0.021 0.000 2.337 185 Y HA -0.016 4.528 4.550 -0.010 0.000 0.293 185 Y C 2.307 178.215 175.900 0.013 0.000 1.123 185 Y CA 0.682 58.774 58.100 -0.013 0.000 1.201 185 Y CB -0.478 37.961 38.460 -0.035 0.000 1.011 185 Y HN 0.118 nan 8.280 nan 0.000 0.545 186 L N -0.605 120.723 121.223 0.175 0.000 2.109 186 L HA -0.180 4.155 4.340 -0.009 0.000 0.207 186 L C 2.536 179.469 176.870 0.105 0.000 1.086 186 L CA 1.563 56.486 54.840 0.138 0.000 0.760 186 L CB -0.626 41.518 42.059 0.143 0.000 0.910 186 L HN 0.265 nan 8.230 nan 0.000 0.437 187 S N -0.322 115.431 115.700 0.088 0.000 2.383 187 S HA -0.175 4.289 4.470 -0.009 0.000 0.227 187 S C 1.915 176.559 174.600 0.072 0.000 1.026 187 S CA 0.954 59.196 58.200 0.070 0.000 0.981 187 S CB -0.291 62.940 63.200 0.052 0.000 0.818 187 S HN 0.354 nan 8.310 nan 0.000 0.472 188 M N 0.617 120.273 119.600 0.094 0.000 2.492 188 M HA 0.218 4.692 4.480 -0.009 0.000 0.262 188 M C 1.740 178.089 176.300 0.082 0.000 1.090 188 M CA 0.853 56.209 55.300 0.094 0.000 1.110 188 M CB -0.144 32.538 32.600 0.137 0.000 1.407 188 M HN 0.677 nan 8.290 nan 0.000 0.470 189 G N 1.127 109.980 108.800 0.088 0.000 2.159 189 G HA2 -0.228 3.726 3.960 -0.009 0.000 0.227 189 G HA3 -0.228 3.726 3.960 -0.009 0.000 0.227 189 G C 0.155 175.084 174.900 0.049 0.000 0.986 189 G CA -0.411 44.727 45.100 0.063 0.000 0.651 189 G HN 0.436 nan 8.290 nan 0.000 0.523 190 R N 0.505 121.041 120.500 0.061 0.000 4.138 190 R HA 0.477 4.811 4.340 -0.009 0.000 0.206 190 R C 1.882 178.174 176.300 -0.013 0.000 1.667 190 R CA -0.390 55.694 56.100 -0.027 0.000 1.481 190 R CB -0.066 30.139 30.300 -0.157 0.000 1.388 190 R HN 0.400 nan 8.270 nan 0.000 0.776 191 L N 0.714 121.952 121.223 0.025 0.000 1.989 191 L HA -0.286 4.049 4.340 -0.009 0.000 0.211 191 L C 1.498 178.393 176.870 0.042 0.000 1.071 191 L CA 1.639 56.513 54.840 0.056 0.000 0.749 191 L CB -0.042 42.049 42.059 0.053 0.000 0.890 191 L HN 0.471 nan 8.230 nan 0.000 0.431 192 D N -0.397 120.003 120.400 0.000 0.000 2.123 192 D HA -0.224 4.410 4.640 -0.009 0.000 0.196 192 D C 2.055 178.335 176.300 -0.034 0.000 0.992 192 D CA 1.421 55.420 54.000 -0.003 0.000 0.833 192 D CB -0.072 40.714 40.800 -0.023 0.000 0.954 192 D HN 0.484 nan 8.370 nan 0.000 0.455 193 E N 0.453 120.566 120.200 -0.144 0.000 2.152 193 E HA -0.050 4.295 4.350 -0.009 0.000 0.192 193 E C 2.107 178.631 176.600 -0.127 0.000 0.983 193 E CA 0.715 56.942 56.400 -0.289 0.000 0.818 193 E CB 0.044 29.293 29.700 -0.753 0.000 0.758 193 E HN 0.180 nan 8.360 nan 0.000 0.467 194 A N 1.234 124.063 122.820 0.015 0.000 1.873 194 A HA -0.154 4.160 4.320 -0.009 0.000 0.215 194 A C 2.182 179.834 177.584 0.113 0.000 1.186 194 A CA 1.003 53.124 52.037 0.140 0.000 0.616 194 A CB -0.688 18.425 19.000 0.189 0.000 0.823 194 A HN 0.127 nan 8.150 nan 0.000 0.442 195 L N -0.594 120.767 121.223 0.230 0.000 2.042 195 L HA -0.241 4.093 4.340 -0.009 0.000 0.210 195 L C 3.067 180.075 176.870 0.231 0.000 1.076 195 L CA 1.166 56.236 54.840 0.384 0.000 0.749 195 L CB -0.628 41.626 42.059 0.325 0.000 0.893 195 L HN 0.444 nan 8.230 nan 0.000 0.432 196 A N -0.822 122.060 122.820 0.104 0.000 1.933 196 A HA -0.206 4.108 4.320 -0.009 0.000 0.218 196 A C 2.281 179.868 177.584 0.006 0.000 1.175 196 A CA 1.315 53.377 52.037 0.042 0.000 0.628 196 A CB -0.328 18.674 19.000 0.004 0.000 0.814 196 A HN 0.404 nan 8.150 nan 0.000 0.444 197 Q N -1.523 118.272 119.800 -0.008 0.000 2.172 197 Q HA -0.124 4.211 4.340 -0.009 0.000 0.200 197 Q C 1.789 177.727 176.000 -0.104 0.000 0.964 197 Q CA 1.242 57.009 55.803 -0.059 0.000 0.855 197 Q CB -0.372 28.324 28.738 -0.070 0.000 0.918 197 Q HN 0.830 nan 8.270 nan 0.000 0.444 198 Y N 0.604 120.860 120.300 -0.074 0.000 2.220 198 Y HA -0.089 4.459 4.550 -0.004 0.000 0.291 198 Y C 2.430 178.088 175.900 -0.403 0.000 1.129 198 Y CA 0.829 58.801 58.100 -0.214 0.000 1.161 198 Y CB -0.811 37.517 38.460 -0.219 0.000 0.997 198 Y HN 0.099 nan 8.280 nan 0.000 0.522 199 A N -0.027 122.611 122.820 -0.304 0.000 1.940 199 A HA -0.271 4.043 4.320 -0.009 0.000 0.219 199 A C 2.191 179.696 177.584 -0.132 0.000 1.176 199 A CA 2.217 54.072 52.037 -0.304 0.000 0.631 199 A CB -0.560 18.363 19.000 -0.128 0.000 0.814 199 A HN 0.308 nan 8.150 nan 0.000 0.446 200 K N 0.032 120.387 120.400 -0.075 0.000 2.007 200 K HA 0.105 4.420 4.320 -0.009 0.000 0.206 200 K C 2.070 178.649 176.600 -0.034 0.000 1.047 200 K CA 1.603 57.865 56.287 -0.041 0.000 0.937 200 K CB -0.733 31.751 32.500 -0.025 0.000 0.718 200 K HN 0.291 nan 8.250 nan 0.000 0.438 201 A N 0.767 123.570 122.820 -0.029 0.000 1.917 201 A HA -0.157 4.157 4.320 -0.009 0.000 0.219 201 A C 2.233 179.812 177.584 -0.008 0.000 1.182 201 A CA 1.807 53.841 52.037 -0.004 0.000 0.633 201 A CB -0.827 18.194 19.000 0.035 0.000 0.819 201 A HN 0.354 nan 8.150 nan 0.000 0.448 202 L N -0.532 120.666 121.223 -0.042 0.000 2.362 202 L HA -0.112 4.222 4.340 -0.009 0.000 0.219 202 L C 2.256 179.111 176.870 -0.026 0.000 1.134 202 L CA 0.704 55.517 54.840 -0.044 0.000 0.807 202 L CB -0.254 41.744 42.059 -0.102 0.000 0.927 202 L HN 0.375 nan 8.230 nan 0.000 0.447 203 E N -0.251 119.933 120.200 -0.026 0.000 2.158 203 E HA -0.157 4.187 4.350 -0.009 0.000 0.191 203 E C 2.042 178.640 176.600 -0.003 0.000 0.982 203 E CA 0.748 57.141 56.400 -0.012 0.000 0.823 203 E CB -0.003 29.689 29.700 -0.012 0.000 0.766 203 E HN 0.606 nan 8.360 nan 0.000 0.468 204 Q N 0.060 119.859 119.800 -0.002 0.000 2.172 204 Q HA 0.073 4.407 4.340 -0.009 0.000 0.200 204 Q C 0.531 176.536 176.000 0.009 0.000 0.964 204 Q CA 1.111 56.917 55.803 0.005 0.000 0.855 204 Q CB 0.362 29.103 28.738 0.005 0.000 0.918 204 Q HN 0.058 nan 8.270 nan 0.000 0.444 205 A N 0.926 123.752 122.820 0.009 0.000 3.127 205 A HA 0.260 4.575 4.320 -0.009 0.000 0.319 205 A C -2.150 175.441 177.584 0.012 0.000 1.104 205 A CA -1.087 50.959 52.037 0.014 0.000 0.802 205 A CB 0.575 19.587 19.000 0.020 0.000 1.193 205 A HN -0.046 nan 8.150 nan 0.000 0.479 206 P HA -0.167 nan 4.420 nan 0.000 0.219 206 P C 0.592 177.902 177.300 0.016 0.000 1.146 206 P CA 1.239 64.346 63.100 0.011 0.000 0.808 206 P CB 0.232 31.939 31.700 0.012 0.000 0.779 207 K N -0.015 120.394 120.400 0.015 0.000 2.500 207 K HA 0.078 4.392 4.320 -0.009 0.000 0.206 207 K C 0.348 176.957 176.600 0.016 0.000 1.034 207 K CA -0.190 56.106 56.287 0.015 0.000 1.179 207 K CB -0.043 32.465 32.500 0.012 0.000 0.884 207 K HN 0.011 nan 8.250 nan 0.000 0.493 208 D N 1.747 122.158 120.400 0.018 0.000 2.393 208 D HA 0.061 4.695 4.640 -0.009 0.000 0.232 208 D C 1.041 177.353 176.300 0.020 0.000 1.192 208 D CA -0.096 53.916 54.000 0.020 0.000 0.882 208 D CB 0.677 41.492 40.800 0.025 0.000 1.038 208 D HN 0.063 nan 8.370 nan 0.000 0.499 209 L N 2.656 123.889 121.223 0.016 0.000 2.093 209 L HA -0.132 4.203 4.340 -0.009 0.000 0.208 209 L C 1.907 178.784 176.870 0.011 0.000 1.085 209 L CA 0.917 55.764 54.840 0.013 0.000 0.755 209 L CB -0.313 41.751 42.059 0.008 0.000 0.904 209 L HN 0.395 nan 8.230 nan 0.000 0.435 210 D N 0.534 120.943 120.400 0.016 0.000 2.106 210 D HA -0.247 4.388 4.640 -0.009 0.000 0.191 210 D C 2.126 178.436 176.300 0.015 0.000 0.997 210 D CA 1.270 55.281 54.000 0.020 0.000 0.834 210 D CB 0.062 40.881 40.800 0.032 0.000 0.956 210 D HN 0.023 nan 8.370 nan 0.000 0.448 211 L N 0.706 121.944 121.223 0.025 0.000 2.046 211 L HA -0.041 4.293 4.340 -0.009 0.000 0.208 211 L C 2.388 179.247 176.870 -0.019 0.000 1.077 211 L CA 1.606 56.458 54.840 0.020 0.000 0.747 211 L CB -0.609 41.476 42.059 0.042 0.000 0.896 211 L HN 0.047 nan 8.230 nan 0.000 0.432 212 R N -1.582 118.927 120.500 0.013 0.000 2.091 212 R HA -0.139 4.195 4.340 -0.009 0.000 0.238 212 R C 2.103 178.408 176.300 0.009 0.000 1.136 212 R CA 1.541 57.669 56.100 0.046 0.000 0.959 212 R CB -0.667 29.660 30.300 0.044 0.000 0.856 212 R HN 0.256 nan 8.270 nan 0.000 0.437 213 V N 0.995 120.897 119.914 -0.021 0.000 2.343 213 V HA -0.256 3.859 4.120 -0.009 0.000 0.247 213 V C 2.256 178.297 176.094 -0.088 0.000 1.051 213 V CA 1.799 64.075 62.300 -0.040 0.000 1.036 213 V CB -0.488 31.321 31.823 -0.023 0.000 0.654 213 V HN 0.288 nan 8.190 nan 0.000 0.451 214 R N -1.402 119.010 120.500 -0.147 0.000 2.075 214 R HA -0.148 4.186 4.340 -0.009 0.000 0.232 214 R C 2.362 178.362 176.300 -0.499 0.000 1.126 214 R CA 1.673 57.601 56.100 -0.286 0.000 0.963 214 R CB -0.502 29.607 30.300 -0.319 0.000 0.858 214 R HN 0.553 nan 8.270 nan 0.000 0.435 215 Y N 1.374 121.255 120.300 -0.698 0.000 2.114 215 Y HA -0.187 4.355 4.550 -0.015 0.000 0.284 215 Y C 2.200 177.960 175.900 -0.234 0.000 1.143 215 Y CA 1.039 58.815 58.100 -0.540 0.000 1.135 215 Y CB -0.802 37.492 38.460 -0.277 0.000 0.980 215 Y HN 0.050 nan 8.280 nan 0.000 0.499 216 A N -0.878 121.844 122.820 -0.164 0.000 1.851 216 A HA -0.250 4.065 4.320 -0.009 0.000 0.216 216 A C 2.600 180.098 177.584 -0.144 0.000 1.195 216 A CA 2.389 54.309 52.037 -0.195 0.000 0.622 216 A CB -1.602 17.334 19.000 -0.108 0.000 0.831 216 A HN 0.484 nan 8.150 nan 0.000 0.444 217 S N -0.683 114.956 115.700 -0.101 0.000 2.400 217 S HA -0.086 4.378 4.470 -0.009 0.000 0.232 217 S C 2.078 176.654 174.600 -0.039 0.000 1.025 217 S CA 1.666 59.831 58.200 -0.059 0.000 0.993 217 S CB -0.468 62.709 63.200 -0.038 0.000 0.808 217 S HN 0.826 nan 8.310 nan 0.000 0.478 218 A N 1.122 123.916 122.820 -0.044 0.000 1.897 218 A HA 0.135 4.450 4.320 -0.009 0.000 0.215 218 A C 2.132 179.718 177.584 0.004 0.000 1.181 218 A CA 1.107 53.171 52.037 0.045 0.000 0.620 218 A CB -0.733 18.376 19.000 0.180 0.000 0.821 218 A HN 0.551 nan 8.150 nan 0.000 0.443 219 L N -0.360 120.804 121.223 -0.098 0.000 2.127 219 L HA -0.152 4.182 4.340 -0.009 0.000 0.211 219 L C 1.902 178.728 176.870 -0.074 0.000 1.089 219 L CA 0.713 55.474 54.840 -0.132 0.000 0.757 219 L CB -0.462 41.427 42.059 -0.283 0.000 0.899 219 L HN 0.357 nan 8.230 nan 0.000 0.434 220 L N 0.878 122.065 121.223 -0.061 0.000 2.784 220 L HA -0.072 4.262 4.340 -0.009 0.000 0.247 220 L C 1.058 177.920 176.870 -0.013 0.000 1.162 220 L CA -0.371 54.448 54.840 -0.036 0.000 0.881 220 L CB -1.037 41.004 42.059 -0.030 0.000 1.032 220 L HN 0.275 nan 8.230 nan 0.000 0.446 221 L N 0.000 121.221 121.223 -0.003 0.000 2.949 221 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 221 L CA 0.000 54.850 54.840 0.017 0.000 0.813 221 L CB 0.000 42.067 42.059 0.013 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502