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 3bwr_1_E DATA FIRST_RESID 32 DATA SEQUENCE IEVLGVKTXX DSFTEVECFL NPQMGNPDEH QKGLSKSLAA EKQFTDDSPD DATA SEQUENCE KEQLPCYSVA RIPLPNINED LTCGNILMWE AVTVKTEVIG VTAMLNLHSG DATA SEQUENCE TQKTHENGAG KPIQGSNFHF FAVGGEPLEL QGVLANYRTK YPAQTVTPKN DATA SEQUENCE ATVDSQQMNT DHKAVLDKDN AYPVECWVPD PSKNENTRYF GTYTGGENVP DATA SEQUENCE PVLHITNTAT TVLLDEQGVG PLCKADSLYV SAVDICGLFT NTSGTQQWKG DATA SEQUENCE LPRYFKITLR KRSVKN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.110 176.117 -0.012 0.000 1.063 32 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 32 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 33 E N 5.563 125.755 120.200 -0.014 0.000 2.299 33 E HA 0.373 4.724 4.350 0.003 0.000 0.272 33 E C -1.338 175.252 176.600 -0.017 0.000 1.043 33 E CA -0.193 56.199 56.400 -0.014 0.000 0.895 33 E CB 1.530 31.222 29.700 -0.014 0.000 1.011 33 E HN 0.386 nan 8.360 nan 0.000 0.432 34 V N 5.339 125.244 119.914 -0.016 0.000 2.713 34 V HA 0.342 4.464 4.120 0.003 0.000 0.307 34 V C -0.313 175.768 176.094 -0.021 0.000 1.052 34 V CA -0.554 61.734 62.300 -0.020 0.000 0.967 34 V CB 1.456 33.269 31.823 -0.016 0.000 1.019 34 V HN 0.641 nan 8.190 nan 0.000 0.459 35 L N 3.166 124.373 121.223 -0.027 0.000 2.335 35 L HA 0.730 5.071 4.340 0.003 0.000 0.268 35 L C 1.008 177.863 176.870 -0.025 0.000 1.016 35 L CA 0.433 55.258 54.840 -0.026 0.000 0.805 35 L CB 1.020 43.060 42.059 -0.031 0.000 1.311 35 L HN 0.735 nan 8.230 nan 0.000 0.456 36 G N -0.430 108.357 108.800 -0.021 0.000 2.750 36 G HA2 0.394 4.356 3.960 0.003 0.000 0.250 36 G HA3 0.394 4.356 3.960 0.003 0.000 0.250 36 G C -0.318 174.567 174.900 -0.024 0.000 1.230 36 G CA -0.042 45.048 45.100 -0.017 0.000 0.883 36 G HN 0.676 nan 8.290 nan 0.000 0.573 37 V N -1.643 118.260 119.914 -0.018 0.000 2.743 37 V HA 0.708 4.829 4.120 0.003 0.000 0.301 37 V C 0.239 176.318 176.094 -0.024 0.000 1.057 37 V CA -0.939 61.345 62.300 -0.026 0.000 1.006 37 V CB 1.165 32.982 31.823 -0.010 0.000 1.024 37 V HN 0.989 nan 8.190 nan 0.000 0.473 38 K N 2.231 122.605 120.400 -0.042 0.000 2.210 38 K HA 0.776 5.098 4.320 0.003 0.000 0.236 38 K C -0.348 176.252 176.600 0.000 0.000 1.016 38 K CA -0.685 55.583 56.287 -0.030 0.000 0.913 38 K CB 1.587 34.053 32.500 -0.056 0.000 1.141 38 K HN 0.674 nan 8.250 nan 0.000 0.462 43 S N -1.317 114.482 115.700 0.165 0.000 2.527 43 S HA 0.370 4.842 4.470 0.003 0.000 0.222 43 S C 0.164 174.774 174.600 0.018 0.000 0.985 43 S CA 0.295 58.519 58.200 0.040 0.000 0.921 43 S CB -0.379 62.812 63.200 -0.016 0.000 0.772 43 S HN 0.371 nan 8.310 nan 0.000 0.529 44 F N 0.443 120.508 119.950 0.193 0.000 2.523 44 F HA 0.653 5.181 4.527 0.001 0.000 0.329 44 F C 0.479 176.397 175.800 0.197 0.000 1.061 44 F CA -0.489 57.638 58.000 0.211 0.000 0.967 44 F CB 2.117 41.181 39.000 0.106 0.000 1.218 44 F HN -0.153 nan 8.300 nan 0.000 0.480 45 T N 0.865 115.572 114.554 0.256 0.000 2.853 45 T HA 0.356 4.707 4.350 0.003 0.000 0.311 45 T C -1.969 172.698 174.700 -0.055 0.000 1.307 45 T CA -0.589 61.500 62.100 -0.018 0.000 1.019 45 T CB 1.610 70.227 68.868 -0.418 0.000 1.264 45 T HN 0.705 nan 8.240 nan 0.000 0.497 46 E N 1.787 121.937 120.200 -0.083 0.000 2.246 46 E HA 0.631 4.982 4.350 0.003 0.000 0.266 46 E C -1.152 175.382 176.600 -0.109 0.000 0.880 46 E CA -0.832 55.527 56.400 -0.068 0.000 0.762 46 E CB 1.655 31.345 29.700 -0.017 0.000 1.180 46 E HN 0.589 nan 8.360 nan 0.000 0.416 47 V N 0.491 120.328 119.914 -0.129 0.000 2.823 47 V HA 0.668 4.789 4.120 0.003 0.000 0.312 47 V C -0.535 175.482 176.094 -0.130 0.000 1.072 47 V CA -0.764 61.456 62.300 -0.133 0.000 0.937 47 V CB 1.844 33.559 31.823 -0.180 0.000 1.013 47 V HN 0.691 nan 8.190 nan 0.000 0.430 48 E N 1.162 121.298 120.200 -0.107 0.000 2.263 48 E HA 0.769 5.121 4.350 0.003 0.000 0.264 48 E C -1.489 175.029 176.600 -0.136 0.000 0.923 48 E CA -0.649 55.664 56.400 -0.144 0.000 0.802 48 E CB 2.272 31.986 29.700 0.024 0.000 1.228 48 E HN 0.956 nan 8.360 nan 0.000 0.417 49 C N 2.307 121.468 119.300 -0.231 0.000 2.989 49 C HA 0.447 4.909 4.460 0.003 0.000 0.397 49 C C -1.832 173.112 174.990 -0.077 0.000 1.022 49 C CA -0.728 58.244 59.018 -0.078 0.000 1.232 49 C CB -0.241 27.456 27.740 -0.071 0.000 1.638 49 C HN 0.687 nan 8.230 nan 0.000 0.534 50 F N 5.496 125.574 119.950 0.213 0.000 2.405 50 F HA 0.595 5.124 4.527 0.004 0.000 0.355 50 F C 0.350 176.257 175.800 0.178 0.000 1.121 50 F CA -0.410 57.726 58.000 0.226 0.000 1.112 50 F CB 1.123 40.229 39.000 0.176 0.000 1.126 50 F HN 0.354 nan 8.300 nan 0.000 0.481 51 L N 4.828 126.276 121.223 0.375 0.000 2.298 51 L HA 0.370 4.712 4.340 0.003 0.000 0.284 51 L C -0.320 176.698 176.870 0.246 0.000 1.013 51 L CA -0.742 54.272 54.840 0.290 0.000 0.824 51 L CB 0.729 42.995 42.059 0.346 0.000 1.221 51 L HN 0.546 nan 8.230 nan 0.000 0.418 52 N N 5.479 124.292 118.700 0.188 0.000 2.492 52 N HA 0.194 4.936 4.740 0.003 0.000 0.260 52 N C -2.283 173.312 175.510 0.142 0.000 1.215 52 N CA -0.925 52.212 53.050 0.145 0.000 0.923 52 N CB 0.685 39.235 38.487 0.106 0.000 1.092 52 N HN 0.331 nan 8.380 nan 0.000 0.448 53 P HA 0.104 nan 4.420 nan 0.000 0.274 53 P C -0.849 176.511 177.300 0.100 0.000 1.237 53 P CA -0.191 62.978 63.100 0.115 0.000 0.793 53 P CB 0.794 32.555 31.700 0.101 0.000 0.977 54 Q N 2.040 121.897 119.800 0.096 0.000 2.849 54 Q HA 0.278 4.619 4.340 0.003 0.000 0.289 54 Q C 0.515 176.560 176.000 0.074 0.000 1.012 54 Q CA -0.422 55.434 55.803 0.088 0.000 0.899 54 Q CB 1.149 29.949 28.738 0.103 0.000 1.235 54 Q HN 0.432 nan 8.270 nan 0.000 0.457 55 M N -1.242 118.406 119.600 0.081 0.000 2.541 55 M HA 0.164 4.646 4.480 0.003 0.000 0.252 55 M C 1.057 177.427 176.300 0.117 0.000 1.125 55 M CA 0.967 56.325 55.300 0.098 0.000 1.091 55 M CB 0.265 32.946 32.600 0.135 0.000 1.420 55 M HN 0.620 nan 8.290 nan 0.000 0.486 56 G N 0.011 108.868 108.800 0.095 0.000 3.638 56 G HA2 -0.193 3.769 3.960 0.003 0.000 0.196 56 G HA3 -0.193 3.769 3.960 0.003 0.000 0.196 56 G C -0.028 174.914 174.900 0.069 0.000 1.315 56 G CA -0.225 44.929 45.100 0.090 0.000 0.944 56 G HN 0.286 nan 8.290 nan 0.000 0.434 57 N N 0.802 119.541 118.700 0.066 0.000 2.663 57 N HA -0.112 4.630 4.740 0.003 0.000 0.263 57 N C -1.215 174.315 175.510 0.035 0.000 1.109 57 N CA 1.140 54.216 53.050 0.043 0.000 0.701 57 N CB -0.698 37.809 38.487 0.033 0.000 0.879 57 N HN 0.479 nan 8.380 nan 0.000 0.550 58 P HA -0.177 nan 4.420 nan 0.000 0.216 58 P C 0.324 177.639 177.300 0.025 0.000 1.150 58 P CA 1.814 64.937 63.100 0.039 0.000 0.843 58 P CB 0.259 31.987 31.700 0.047 0.000 0.787 59 D N -2.632 117.777 120.400 0.015 0.000 2.759 59 D HA 0.013 4.655 4.640 0.003 0.000 0.321 59 D C 0.929 177.183 176.300 -0.077 0.000 1.267 59 D CA -0.707 53.280 54.000 -0.021 0.000 0.933 59 D CB 0.065 40.870 40.800 0.008 0.000 1.431 59 D HN 0.024 nan 8.370 nan 0.000 0.504 60 E N -0.845 119.236 120.200 -0.197 0.000 2.209 60 E HA -0.264 4.087 4.350 0.003 0.000 0.196 60 E C 0.794 177.240 176.600 -0.256 0.000 0.993 60 E CA 1.169 57.413 56.400 -0.260 0.000 0.819 60 E CB -0.496 28.986 29.700 -0.362 0.000 0.745 60 E HN 0.450 nan 8.360 nan 0.000 0.477 61 H N 0.313 119.379 119.070 -0.006 0.000 2.548 61 H HA 0.164 4.722 4.556 0.003 0.000 0.265 61 H C 0.546 175.857 175.328 -0.029 0.000 0.969 61 H CA 0.599 56.637 56.048 -0.016 0.000 1.155 61 H CB 0.353 30.106 29.762 -0.015 0.000 1.394 61 H HN 0.348 nan 8.280 nan 0.000 0.570 62 Q N 1.023 120.855 119.800 0.053 0.000 2.182 62 Q HA 0.169 4.511 4.340 0.003 0.000 0.305 62 Q C -0.292 175.712 176.000 0.007 0.000 0.880 62 Q CA -0.206 55.608 55.803 0.019 0.000 1.131 62 Q CB 0.979 29.733 28.738 0.028 0.000 1.237 62 Q HN 0.198 nan 8.270 nan 0.000 0.447 63 K N -0.081 120.321 120.400 0.003 0.000 2.401 63 K HA 0.259 4.581 4.320 0.003 0.000 0.278 63 K C 0.918 177.524 176.600 0.010 0.000 1.018 63 K CA 0.713 57.006 56.287 0.010 0.000 0.981 63 K CB 0.670 33.173 32.500 0.005 0.000 0.933 63 K HN 0.458 nan 8.250 nan 0.000 0.477 64 G N 1.766 110.584 108.800 0.031 0.000 2.157 64 G HA2 -0.236 3.726 3.960 0.003 0.000 0.239 64 G HA3 -0.236 3.726 3.960 0.003 0.000 0.239 64 G C -0.174 174.757 174.900 0.052 0.000 0.982 64 G CA -0.293 44.831 45.100 0.040 0.000 0.650 64 G HN 0.442 nan 8.290 nan 0.000 0.527 65 L N 0.598 121.854 121.223 0.054 0.000 2.350 65 L HA 0.754 5.096 4.340 0.003 0.000 0.260 65 L C 0.798 177.738 176.870 0.116 0.000 1.015 65 L CA -0.543 54.345 54.840 0.080 0.000 0.821 65 L CB 2.181 44.251 42.059 0.019 0.000 1.370 65 L HN 0.344 nan 8.230 nan 0.000 0.416 66 S N 0.128 115.930 115.700 0.170 0.000 2.730 66 S HA 0.432 4.904 4.470 0.003 0.000 0.284 66 S C -0.339 174.332 174.600 0.118 0.000 1.153 66 S CA -0.751 57.557 58.200 0.179 0.000 0.995 66 S CB 1.600 64.991 63.200 0.318 0.000 1.058 66 S HN 0.591 nan 8.310 nan 0.000 0.552 67 K N 0.595 121.058 120.400 0.105 0.000 2.336 67 K HA 0.166 4.488 4.320 0.003 0.000 0.262 67 K C -0.174 176.457 176.600 0.052 0.000 0.992 67 K CA -0.275 56.054 56.287 0.071 0.000 0.927 67 K CB 0.146 32.684 32.500 0.063 0.000 0.956 67 K HN 0.761 nan 8.250 nan 0.000 0.495 68 S N 2.342 118.060 115.700 0.031 0.000 2.561 68 S HA -0.008 4.464 4.470 0.003 0.000 0.294 68 S C 0.244 174.833 174.600 -0.019 0.000 1.294 68 S CA -0.299 57.901 58.200 0.000 0.000 1.055 68 S CB 0.068 63.268 63.200 0.000 0.000 0.819 68 S HN 0.391 nan 8.310 nan 0.000 0.503 69 L N 2.183 123.364 121.223 -0.071 0.000 2.326 69 L HA 0.508 4.850 4.340 0.003 0.000 0.278 69 L C 0.772 177.605 176.870 -0.062 0.000 1.092 69 L CA -0.699 54.093 54.840 -0.079 0.000 0.810 69 L CB 0.786 42.729 42.059 -0.194 0.000 1.153 69 L HN 0.830 nan 8.230 nan 0.000 0.439 70 A N 2.852 125.649 122.820 -0.039 0.000 2.287 70 A HA 0.841 5.163 4.320 0.003 0.000 0.273 70 A C -0.129 177.420 177.584 -0.058 0.000 1.091 70 A CA 0.027 52.036 52.037 -0.046 0.000 0.817 70 A CB 1.042 20.017 19.000 -0.042 0.000 1.069 70 A HN 0.840 nan 8.150 nan 0.000 0.492 71 A N -0.780 122.001 122.820 -0.065 0.000 2.593 71 A HA 0.695 5.017 4.320 0.003 0.000 0.290 71 A C -0.053 177.480 177.584 -0.085 0.000 1.126 71 A CA 0.075 52.069 52.037 -0.073 0.000 0.695 71 A CB 0.389 19.350 19.000 -0.066 0.000 1.290 71 A HN 1.197 nan 8.150 nan 0.000 0.414 72 E N -0.514 119.625 120.200 -0.102 0.000 2.971 72 E HA -0.172 4.180 4.350 0.003 0.000 0.278 72 E C -0.317 176.203 176.600 -0.133 0.000 1.009 72 E CA 1.107 57.441 56.400 -0.110 0.000 0.862 72 E CB -1.321 28.335 29.700 -0.073 0.000 1.436 72 E HN 0.561 nan 8.360 nan 0.000 0.434 73 K N 1.763 122.066 120.400 -0.162 0.000 2.326 73 K HA 0.088 4.410 4.320 0.003 0.000 0.275 73 K C 0.815 177.268 176.600 -0.244 0.000 1.018 73 K CA -0.011 56.175 56.287 -0.168 0.000 0.962 73 K CB 0.548 32.955 32.500 -0.154 0.000 0.953 73 K HN 0.198 nan 8.250 nan 0.000 0.475 74 Q N 1.647 121.342 119.800 -0.175 0.000 2.340 74 Q HA 0.071 4.413 4.340 0.003 0.000 0.249 74 Q C 0.340 176.239 176.000 -0.169 0.000 0.957 74 Q CA -0.173 55.537 55.803 -0.156 0.000 0.882 74 Q CB 0.300 29.009 28.738 -0.049 0.000 1.235 74 Q HN 0.439 nan 8.270 nan 0.000 0.439 75 F N 1.306 121.211 119.950 -0.075 0.000 2.161 75 F HA -0.208 4.321 4.527 0.003 0.000 0.300 75 F C 2.582 178.296 175.800 -0.144 0.000 1.089 75 F CA 2.026 59.961 58.000 -0.108 0.000 1.282 75 F CB -0.343 38.599 39.000 -0.096 0.000 1.010 75 F HN 0.752 nan 8.300 nan 0.000 0.485 76 T N -4.005 110.585 114.554 0.059 0.000 3.067 76 T HA -0.045 4.307 4.350 0.003 0.000 0.261 76 T C 0.558 175.226 174.700 -0.053 0.000 1.110 76 T CA 0.880 62.968 62.100 -0.020 0.000 1.113 76 T CB -0.110 68.755 68.868 -0.005 0.000 0.917 76 T HN 0.083 nan 8.240 nan 0.000 0.499 77 D N 1.172 121.536 120.400 -0.060 0.000 2.656 77 D HA 0.258 4.900 4.640 0.003 0.000 0.303 77 D C -1.673 174.568 176.300 -0.099 0.000 1.199 77 D CA -0.477 53.479 54.000 -0.073 0.000 0.797 77 D CB 0.214 40.982 40.800 -0.054 0.000 1.170 77 D HN 0.083 nan 8.370 nan 0.000 0.509 78 D N 0.325 120.648 120.400 -0.129 0.000 2.462 78 D HA 0.324 4.966 4.640 0.003 0.000 0.245 78 D C -1.009 175.185 176.300 -0.176 0.000 1.122 78 D CA -0.518 53.388 54.000 -0.156 0.000 0.864 78 D CB 1.134 41.818 40.800 -0.193 0.000 1.098 78 D HN -0.069 nan 8.370 nan 0.000 0.541 79 S N 5.321 120.941 115.700 -0.133 0.000 2.406 79 S HA 0.362 4.834 4.470 0.003 0.000 0.224 79 S C -2.374 172.176 174.600 -0.084 0.000 1.426 79 S CA -1.007 57.120 58.200 -0.121 0.000 1.179 79 S CB 1.287 64.439 63.200 -0.079 0.000 1.042 79 S HN 0.408 nan 8.310 nan 0.000 0.479 80 P HA 0.218 nan 4.420 nan 0.000 0.271 80 P C -0.716 176.599 177.300 0.023 0.000 1.216 80 P CA -0.288 62.801 63.100 -0.020 0.000 0.771 80 P CB 0.609 32.313 31.700 0.006 0.000 0.864 81 D N 2.186 122.608 120.400 0.035 0.000 2.372 81 D HA -0.000 4.641 4.640 0.003 0.000 0.243 81 D C 1.302 177.647 176.300 0.074 0.000 1.121 81 D CA -0.184 53.844 54.000 0.047 0.000 0.898 81 D CB 1.209 42.032 40.800 0.039 0.000 1.202 81 D HN 0.406 nan 8.370 nan 0.000 0.428 82 K N 1.175 121.618 120.400 0.071 0.000 2.113 82 K HA -0.224 4.098 4.320 0.003 0.000 0.208 82 K C 0.960 177.610 176.600 0.084 0.000 1.047 82 K CA 1.453 57.788 56.287 0.080 0.000 0.928 82 K CB 0.169 32.706 32.500 0.060 0.000 0.716 82 K HN 0.257 nan 8.250 nan 0.000 0.446 83 E N 0.290 120.535 120.200 0.075 0.000 2.347 83 E HA -0.102 4.250 4.350 0.003 0.000 0.196 83 E C 1.559 178.224 176.600 0.110 0.000 1.008 83 E CA 0.731 57.180 56.400 0.081 0.000 0.852 83 E CB 0.157 29.895 29.700 0.063 0.000 0.783 83 E HN 0.363 nan 8.360 nan 0.000 0.505 84 Q N -0.357 119.513 119.800 0.115 0.000 2.432 84 Q HA 0.125 4.467 4.340 0.003 0.000 0.205 84 Q C -0.183 175.949 176.000 0.221 0.000 0.945 84 Q CA 0.286 56.182 55.803 0.155 0.000 0.924 84 Q CB 0.371 29.177 28.738 0.114 0.000 1.016 84 Q HN 0.233 nan 8.270 nan 0.000 0.503 85 L N 2.172 123.496 121.223 0.167 0.000 2.295 85 L HA 0.400 4.742 4.340 0.003 0.000 0.281 85 L C -2.380 174.541 176.870 0.085 0.000 1.018 85 L CA -2.266 52.658 54.840 0.140 0.000 0.841 85 L CB 1.060 43.201 42.059 0.137 0.000 1.218 85 L HN -0.211 nan 8.230 nan 0.000 0.424 86 P HA 0.062 nan 4.420 nan 0.000 0.266 86 P C -0.718 176.562 177.300 -0.033 0.000 1.195 86 P CA -0.199 62.876 63.100 -0.041 0.000 0.768 86 P CB 0.680 32.250 31.700 -0.217 0.000 0.838 87 C N 2.298 121.610 119.300 0.020 0.000 2.719 87 C HA 0.416 4.878 4.460 0.003 0.000 0.327 87 C C -0.158 174.886 174.990 0.089 0.000 1.238 87 C CA -0.500 58.572 59.018 0.090 0.000 1.727 87 C CB 0.533 28.362 27.740 0.148 0.000 2.256 87 C HN 0.503 nan 8.230 nan 0.000 0.489 88 Y N 1.357 121.739 120.300 0.138 0.000 2.610 88 Y HA 0.173 4.725 4.550 0.003 0.000 0.332 88 Y C 1.126 177.119 175.900 0.154 0.000 1.201 88 Y CA 0.929 59.119 58.100 0.149 0.000 1.465 88 Y CB 0.455 38.977 38.460 0.103 0.000 1.283 88 Y HN 0.599 nan 8.280 nan 0.000 0.563 89 S N 2.591 118.486 115.700 0.324 0.000 2.525 89 S HA 0.599 5.071 4.470 0.003 0.000 0.278 89 S C -0.820 173.929 174.600 0.248 0.000 1.234 89 S CA -0.776 57.576 58.200 0.253 0.000 1.058 89 S CB 1.541 64.880 63.200 0.232 0.000 0.983 89 S HN 0.484 nan 8.310 nan 0.000 0.495 90 V N 1.640 121.658 119.914 0.173 0.000 2.851 90 V HA 0.854 4.976 4.120 0.003 0.000 0.307 90 V C -1.481 174.655 176.094 0.070 0.000 1.129 90 V CA -0.493 61.882 62.300 0.125 0.000 0.932 90 V CB 1.764 33.663 31.823 0.126 0.000 1.024 90 V HN 1.065 nan 8.190 nan 0.000 0.426 91 A N 6.121 128.938 122.820 -0.005 0.000 2.398 91 A HA 0.829 5.151 4.320 0.003 0.000 0.301 91 A C -0.668 176.786 177.584 -0.217 0.000 1.041 91 A CA -0.820 51.172 52.037 -0.076 0.000 0.711 91 A CB 1.576 20.529 19.000 -0.077 0.000 1.240 91 A HN 0.966 nan 8.150 nan 0.000 0.420 92 R N 3.021 123.337 120.500 -0.307 0.000 2.221 92 R HA 0.543 4.885 4.340 0.003 0.000 0.327 92 R C -1.262 174.814 176.300 -0.374 0.000 1.033 92 R CA -0.309 55.422 56.100 -0.617 0.000 0.887 92 R CB 0.258 30.149 30.300 -0.682 0.000 1.057 92 R HN 0.682 nan 8.270 nan 0.000 0.455 93 I N 7.576 127.927 120.570 -0.365 0.000 2.312 93 I HA 0.294 4.465 4.170 0.003 0.000 0.290 93 I C -2.046 173.944 176.117 -0.212 0.000 1.008 93 I CA -2.629 58.527 61.300 -0.239 0.000 1.226 93 I CB 1.803 39.671 38.000 -0.220 0.000 1.371 93 I HN 0.413 nan 8.210 nan 0.000 0.468 94 P HA 0.264 nan 4.420 nan 0.000 0.276 94 P C -0.870 176.357 177.300 -0.122 0.000 1.235 94 P CA -0.019 63.014 63.100 -0.112 0.000 0.772 94 P CB 0.601 32.256 31.700 -0.076 0.000 0.871 95 L N 4.956 126.118 121.223 -0.101 0.000 2.330 95 L HA 0.547 4.889 4.340 0.003 0.000 0.271 95 L C -2.020 174.857 176.870 0.011 0.000 1.013 95 L CA -2.732 52.004 54.840 -0.173 0.000 0.816 95 L CB 1.269 43.119 42.059 -0.348 0.000 1.287 95 L HN 0.200 nan 8.230 nan 0.000 0.435 96 P HA -0.066 nan 4.420 nan 0.000 0.262 96 P C -0.625 176.884 177.300 0.348 0.000 1.182 96 P CA 0.082 63.305 63.100 0.205 0.000 0.761 96 P CB 0.298 32.151 31.700 0.254 0.000 0.795 97 N N 2.883 121.694 118.700 0.185 0.000 2.353 97 N HA -0.054 4.687 4.740 0.003 0.000 0.248 97 N C 0.453 176.023 175.510 0.101 0.000 1.240 97 N CA 0.334 53.461 53.050 0.129 0.000 0.862 97 N CB 0.399 38.928 38.487 0.070 0.000 1.086 97 N HN 0.449 nan 8.380 nan 0.000 0.453 98 I N 1.743 122.322 120.570 0.015 0.000 4.592 98 I HA 0.146 4.318 4.170 0.003 0.000 0.329 98 I C -0.662 175.401 176.117 -0.090 0.000 1.309 98 I CA -0.133 61.108 61.300 -0.097 0.000 1.243 98 I CB 0.299 38.107 38.000 -0.321 0.000 1.241 98 I HN 0.413 nan 8.210 nan 0.000 0.434 99 N N 1.503 120.171 118.700 -0.053 0.000 2.399 99 N HA 0.216 4.958 4.740 0.003 0.000 0.284 99 N C -0.004 175.493 175.510 -0.023 0.000 1.025 99 N CA -0.276 52.746 53.050 -0.046 0.000 0.885 99 N CB 1.843 40.300 38.487 -0.050 0.000 1.339 99 N HN 0.096 nan 8.380 nan 0.000 0.487 100 E N 0.316 120.503 120.200 -0.022 0.000 2.106 100 E HA -0.135 4.217 4.350 0.003 0.000 0.192 100 E C -0.414 176.179 176.600 -0.011 0.000 0.984 100 E CA 1.178 57.571 56.400 -0.013 0.000 0.806 100 E CB 0.266 29.958 29.700 -0.012 0.000 0.750 100 E HN 0.454 nan 8.360 nan 0.000 0.458 101 D N -0.877 119.513 120.400 -0.016 0.000 2.686 101 D HA 0.133 4.775 4.640 0.003 0.000 0.249 101 D C -0.064 176.225 176.300 -0.017 0.000 1.260 101 D CA -0.276 53.716 54.000 -0.014 0.000 0.910 101 D CB 1.285 42.077 40.800 -0.013 0.000 1.323 101 D HN -0.098 nan 8.370 nan 0.000 0.561 102 L N 2.730 123.945 121.223 -0.013 0.000 2.591 102 L HA 0.082 4.424 4.340 0.003 0.000 0.228 102 L C 1.921 178.782 176.870 -0.014 0.000 1.133 102 L CA 0.693 55.525 54.840 -0.014 0.000 0.880 102 L CB -0.098 41.956 42.059 -0.009 0.000 1.033 102 L HN 0.515 nan 8.230 nan 0.000 0.450 103 T N -4.622 109.925 114.554 -0.013 0.000 3.081 103 T HA 0.043 4.395 4.350 0.003 0.000 0.250 103 T C 0.859 175.550 174.700 -0.015 0.000 1.100 103 T CA -0.322 61.771 62.100 -0.012 0.000 1.038 103 T CB -0.548 68.315 68.868 -0.010 0.000 0.962 103 T HN 0.138 nan 8.240 nan 0.000 0.516 104 C N 2.474 121.763 119.300 -0.018 0.000 2.662 104 C HA 0.536 4.998 4.460 0.003 0.000 0.420 104 C C 2.381 177.358 174.990 -0.022 0.000 1.314 104 C CA -0.091 58.915 59.018 -0.020 0.000 1.963 104 C CB 0.007 27.732 27.740 -0.025 0.000 2.686 104 C HN 0.700 nan 8.230 nan 0.000 0.609 105 G N 2.551 111.339 108.800 -0.021 0.000 2.448 105 G HA2 -0.093 3.868 3.960 0.003 0.000 0.219 105 G HA3 -0.093 3.868 3.960 0.003 0.000 0.219 105 G C 0.248 175.133 174.900 -0.025 0.000 1.127 105 G CA 0.587 45.674 45.100 -0.021 0.000 0.766 105 G HN 0.846 nan 8.290 nan 0.000 0.552 106 N N -0.257 118.425 118.700 -0.030 0.000 2.448 106 N HA 0.542 5.284 4.740 0.003 0.000 0.279 106 N C -0.597 174.885 175.510 -0.046 0.000 1.025 106 N CA -0.620 52.408 53.050 -0.037 0.000 0.898 106 N CB 2.275 40.741 38.487 -0.036 0.000 1.303 106 N HN 0.335 nan 8.380 nan 0.000 0.495 107 I N -1.713 118.825 120.570 -0.054 0.000 3.108 107 I HA 0.627 4.799 4.170 0.003 0.000 0.312 107 I C -1.232 174.827 176.117 -0.095 0.000 1.095 107 I CA -1.163 60.096 61.300 -0.069 0.000 1.000 107 I CB 1.646 39.610 38.000 -0.060 0.000 1.229 107 I HN 0.145 nan 8.210 nan 0.000 0.454 108 L N 2.784 123.927 121.223 -0.133 0.000 2.322 108 L HA 0.598 4.940 4.340 0.003 0.000 0.279 108 L C -0.374 176.365 176.870 -0.218 0.000 1.036 108 L CA -0.455 54.268 54.840 -0.194 0.000 0.807 108 L CB 1.714 43.614 42.059 -0.264 0.000 1.226 108 L HN 0.571 nan 8.230 nan 0.000 0.433 109 M N 1.019 120.491 119.600 -0.214 0.000 2.591 109 M HA 0.339 4.821 4.480 0.003 0.000 0.306 109 M C -1.368 174.812 176.300 -0.200 0.000 1.190 109 M CA -0.448 54.752 55.300 -0.167 0.000 0.889 109 M CB 2.408 34.976 32.600 -0.054 0.000 1.728 109 M HN 0.398 nan 8.290 nan 0.000 0.458 110 W N 1.667 122.945 121.300 -0.036 0.000 2.253 110 W HA 0.214 4.875 4.660 0.002 0.000 0.322 110 W C 0.336 176.832 176.519 -0.039 0.000 1.342 110 W CA 0.083 57.401 57.345 -0.045 0.000 1.218 110 W CB 0.350 29.789 29.460 -0.035 0.000 1.205 110 W HN 0.470 nan 8.180 nan 0.000 0.551 111 E N 2.864 123.204 120.200 0.233 0.000 2.155 111 E HA 0.501 4.853 4.350 0.003 0.000 0.264 111 E C -0.753 175.918 176.600 0.118 0.000 0.886 111 E CA -0.770 55.703 56.400 0.120 0.000 0.752 111 E CB 0.984 30.710 29.700 0.044 0.000 1.133 111 E HN 0.494 nan 8.360 nan 0.000 0.414 112 A N 4.091 126.970 122.820 0.099 0.000 2.444 112 A HA 0.212 4.534 4.320 0.003 0.000 0.273 112 A C 0.582 178.216 177.584 0.083 0.000 1.136 112 A CA -0.260 51.826 52.037 0.081 0.000 0.799 112 A CB 0.704 19.746 19.000 0.069 0.000 1.081 112 A HN 0.568 nan 8.150 nan 0.000 0.509 113 V N 2.325 122.294 119.914 0.092 0.000 3.048 113 V HA 0.112 4.234 4.120 0.003 0.000 0.241 113 V C 1.250 177.403 176.094 0.097 0.000 1.129 113 V CA 1.890 64.250 62.300 0.099 0.000 1.128 113 V CB 0.077 31.977 31.823 0.129 0.000 0.849 113 V HN 1.048 nan 8.190 nan 0.000 0.475 114 T N -2.302 112.307 114.554 0.091 0.000 2.883 114 T HA 0.709 5.061 4.350 0.003 0.000 0.301 114 T C -1.450 173.282 174.700 0.053 0.000 1.158 114 T CA -0.591 61.551 62.100 0.070 0.000 1.007 114 T CB 2.286 71.187 68.868 0.055 0.000 1.186 114 T HN 0.013 nan 8.240 nan 0.000 0.499 115 V N 1.121 121.056 119.914 0.034 0.000 2.733 115 V HA 0.632 4.753 4.120 0.003 0.000 0.306 115 V C -1.449 174.592 176.094 -0.088 0.000 1.084 115 V CA -0.799 61.498 62.300 -0.004 0.000 0.905 115 V CB 1.990 33.858 31.823 0.076 0.000 1.010 115 V HN 1.027 nan 8.190 nan 0.000 0.424 116 K N 3.503 123.825 120.400 -0.130 0.000 2.185 116 K HA 0.675 4.997 4.320 0.003 0.000 0.269 116 K C -0.685 175.728 176.600 -0.313 0.000 0.987 116 K CA -0.339 55.844 56.287 -0.173 0.000 0.865 116 K CB 1.895 34.347 32.500 -0.080 0.000 1.090 116 K HN 0.725 nan 8.250 nan 0.000 0.450 117 T N 1.761 116.060 114.554 -0.425 0.000 2.909 117 T HA 0.355 4.707 4.350 0.003 0.000 0.299 117 T C -1.893 172.546 174.700 -0.435 0.000 1.073 117 T CA -0.649 61.066 62.100 -0.642 0.000 0.999 117 T CB 1.494 69.631 68.868 -1.218 0.000 1.098 117 T HN 0.658 nan 8.240 nan 0.000 0.477 118 E N 2.417 122.410 120.200 -0.345 0.000 2.304 118 E HA 0.555 4.907 4.350 0.003 0.000 0.277 118 E C -1.482 175.046 176.600 -0.120 0.000 0.898 118 E CA -0.676 55.629 56.400 -0.159 0.000 0.764 118 E CB 1.680 31.365 29.700 -0.026 0.000 1.216 118 E HN 0.467 nan 8.360 nan 0.000 0.419 119 V N 5.199 125.059 119.914 -0.089 0.000 2.508 119 V HA 0.259 4.381 4.120 0.003 0.000 0.281 119 V C 0.109 176.213 176.094 0.017 0.000 1.041 119 V CA -0.381 61.905 62.300 -0.023 0.000 1.016 119 V CB 0.633 32.438 31.823 -0.029 0.000 0.984 119 V HN 0.594 nan 8.190 nan 0.000 0.478 120 I N 4.196 124.806 120.570 0.066 0.000 2.321 120 I HA 0.570 4.742 4.170 0.003 0.000 0.291 120 I C 1.027 177.171 176.117 0.045 0.000 0.998 120 I CA 0.057 61.402 61.300 0.075 0.000 1.227 120 I CB 0.427 38.518 38.000 0.151 0.000 1.368 120 I HN 0.915 nan 8.210 nan 0.000 0.466 121 G N 4.505 113.317 108.800 0.020 0.000 2.145 121 G HA2 -0.190 3.771 3.960 0.003 0.000 0.176 121 G HA3 -0.190 3.771 3.960 0.003 0.000 0.176 121 G C 0.628 175.536 174.900 0.012 0.000 1.013 121 G CA 0.081 45.187 45.100 0.010 0.000 0.689 121 G HN 0.657 nan 8.290 nan 0.000 0.506 122 V N -1.565 118.353 119.914 0.006 0.000 2.594 122 V HA -0.069 4.053 4.120 0.003 0.000 0.253 122 V C 2.699 178.795 176.094 0.002 0.000 1.069 122 V CA 2.995 65.296 62.300 0.001 0.000 1.082 122 V CB -1.169 30.640 31.823 -0.023 0.000 0.680 122 V HN 1.025 nan 8.190 nan 0.000 0.469 123 T N -1.743 112.812 114.554 0.000 0.000 3.055 123 T HA 0.196 4.548 4.350 0.003 0.000 0.265 123 T C 1.961 176.665 174.700 0.007 0.000 1.111 123 T CA 1.059 63.161 62.100 0.003 0.000 1.118 123 T CB -0.373 68.496 68.868 0.002 0.000 0.909 123 T HN 0.828 nan 8.240 nan 0.000 0.501 124 A N 1.783 124.606 122.820 0.005 0.000 2.076 124 A HA 0.092 4.414 4.320 0.003 0.000 0.220 124 A C 2.262 179.845 177.584 -0.001 0.000 1.160 124 A CA 1.301 53.338 52.037 -0.001 0.000 0.653 124 A CB -0.867 18.129 19.000 -0.006 0.000 0.801 124 A HN 0.589 nan 8.150 nan 0.000 0.455 125 M N -0.774 118.835 119.600 0.014 0.000 2.618 125 M HA 0.158 4.640 4.480 0.003 0.000 0.240 125 M C 1.070 177.384 176.300 0.024 0.000 1.123 125 M CA 0.390 55.708 55.300 0.029 0.000 1.060 125 M CB -0.090 32.538 32.600 0.047 0.000 1.535 125 M HN 0.323 nan 8.290 nan 0.000 0.507 126 L N -0.039 121.194 121.223 0.017 0.000 2.552 126 L HA -0.021 4.320 4.340 0.003 0.000 0.227 126 L C 1.018 177.902 176.870 0.023 0.000 1.146 126 L CA -0.036 54.819 54.840 0.025 0.000 0.858 126 L CB -0.483 41.594 42.059 0.030 0.000 0.969 126 L HN 0.253 nan 8.230 nan 0.000 0.451 127 N N 1.254 119.937 118.700 -0.027 0.000 2.402 127 N HA 0.043 4.784 4.740 0.003 0.000 0.259 127 N C 0.213 175.609 175.510 -0.190 0.000 1.167 127 N CA 0.347 53.288 53.050 -0.182 0.000 0.949 127 N CB 0.592 38.916 38.487 -0.271 0.000 1.212 127 N HN 0.209 nan 8.380 nan 0.000 0.493 128 L N 3.314 124.474 121.223 -0.106 0.000 2.818 128 L HA 0.176 4.518 4.340 0.003 0.000 0.243 128 L C 0.629 177.501 176.870 0.003 0.000 1.185 128 L CA -0.064 54.762 54.840 -0.023 0.000 0.988 128 L CB -0.255 41.823 42.059 0.033 0.000 1.292 128 L HN 0.627 nan 8.230 nan 0.000 0.519 129 H N -4.458 114.639 119.070 0.045 0.000 2.788 129 H HA 0.254 4.812 4.556 0.003 0.000 0.262 129 H C 0.862 176.219 175.328 0.048 0.000 0.968 129 H CA -0.240 55.826 56.048 0.031 0.000 1.218 129 H CB 0.067 29.839 29.762 0.016 0.000 1.443 129 H HN -0.041 nan 8.280 nan 0.000 0.478 130 S N 1.231 116.858 115.700 -0.121 0.000 2.405 130 S HA 0.393 4.865 4.470 0.003 0.000 0.291 130 S C 1.024 175.686 174.600 0.104 0.000 1.137 130 S CA 0.223 58.431 58.200 0.014 0.000 1.061 130 S CB 0.223 63.383 63.200 -0.067 0.000 1.001 130 S HN 0.921 nan 8.310 nan 0.000 0.507 131 G N 3.536 112.408 108.800 0.120 0.000 2.233 131 G HA2 -0.291 3.671 3.960 0.003 0.000 0.270 131 G HA3 -0.291 3.671 3.960 0.003 0.000 0.270 131 G C 0.324 175.354 174.900 0.218 0.000 1.011 131 G CA 0.628 45.831 45.100 0.173 0.000 0.762 131 G HN 0.839 nan 8.290 nan 0.000 0.511 132 T N -3.036 111.587 114.554 0.115 0.000 2.847 132 T HA 0.600 4.951 4.350 0.003 0.000 0.279 132 T C 0.118 174.764 174.700 -0.089 0.000 0.984 132 T CA 0.010 62.094 62.100 -0.025 0.000 0.988 132 T CB 1.967 70.832 68.868 -0.006 0.000 1.040 132 T HN 0.481 nan 8.240 nan 0.000 0.528 133 Q N 0.547 120.249 119.800 -0.163 0.000 2.325 133 Q HA 0.274 4.616 4.340 0.003 0.000 0.262 133 Q C -0.322 175.619 176.000 -0.100 0.000 0.968 133 Q CA -0.798 54.931 55.803 -0.123 0.000 0.877 133 Q CB 1.009 29.658 28.738 -0.148 0.000 1.253 133 Q HN 0.670 nan 8.270 nan 0.000 0.448 134 K N 1.899 122.249 120.400 -0.082 0.000 2.569 134 K HA -0.093 4.229 4.320 0.003 0.000 0.280 134 K C 0.814 177.361 176.600 -0.089 0.000 0.984 134 K CA 1.047 57.273 56.287 -0.100 0.000 1.064 134 K CB 0.620 33.062 32.500 -0.097 0.000 0.866 134 K HN 0.847 nan 8.250 nan 0.000 0.492 135 T N 1.218 115.711 114.554 -0.102 0.000 2.942 135 T HA -0.055 4.297 4.350 0.003 0.000 0.265 135 T C 0.667 175.421 174.700 0.091 0.000 1.062 135 T CA 0.644 62.745 62.100 0.003 0.000 1.139 135 T CB -0.306 68.616 68.868 0.089 0.000 0.883 135 T HN 0.835 nan 8.240 nan 0.000 0.468 136 H N -1.633 117.427 119.070 -0.016 0.000 2.967 136 H HA 0.442 5.000 4.556 0.003 0.000 0.318 136 H C -1.518 173.805 175.328 -0.009 0.000 1.375 136 H CA -0.936 55.104 56.048 -0.013 0.000 1.132 136 H CB 0.492 30.248 29.762 -0.010 0.000 1.848 136 H HN -0.079 nan 8.280 nan 0.000 0.524 137 E N 1.211 121.463 120.200 0.086 0.000 2.493 137 E HA -0.040 4.312 4.350 0.003 0.000 0.255 137 E C -0.024 176.582 176.600 0.011 0.000 0.999 137 E CA 0.604 57.019 56.400 0.024 0.000 0.934 137 E CB 0.052 29.785 29.700 0.054 0.000 0.940 137 E HN 0.625 nan 8.360 nan 0.000 0.473 138 N N 1.158 119.816 118.700 -0.070 0.000 2.980 138 N HA -0.143 4.599 4.740 0.003 0.000 0.213 138 N C 0.287 175.699 175.510 -0.164 0.000 0.892 138 N CA 1.240 54.254 53.050 -0.060 0.000 1.025 138 N CB -1.362 37.143 38.487 0.029 0.000 1.030 138 N HN 0.533 nan 8.380 nan 0.000 0.585 139 G N -0.503 108.016 108.800 -0.469 0.000 2.502 139 G HA2 0.722 4.684 3.960 0.003 0.000 0.305 139 G HA3 0.722 4.684 3.960 0.003 0.000 0.305 139 G C 0.362 175.085 174.900 -0.295 0.000 1.190 139 G CA 0.227 44.927 45.100 -0.667 0.000 0.933 139 G HN 0.392 nan 8.290 nan 0.000 0.503 140 A N -0.721 122.000 122.820 -0.164 0.000 2.366 140 A HA 0.631 4.952 4.320 0.003 0.000 0.250 140 A C 1.113 178.652 177.584 -0.075 0.000 1.099 140 A CA 0.412 52.410 52.037 -0.066 0.000 0.794 140 A CB -0.236 18.761 19.000 -0.006 0.000 1.056 140 A HN 1.406 nan 8.150 nan 0.000 0.499 141 G N -0.523 108.258 108.800 -0.032 0.000 2.569 141 G HA2 0.418 4.380 3.960 0.003 0.000 0.249 141 G HA3 0.418 4.380 3.960 0.003 0.000 0.249 141 G C 0.046 174.919 174.900 -0.045 0.000 1.216 141 G CA -0.494 44.579 45.100 -0.044 0.000 0.845 141 G HN 0.839 nan 8.290 nan 0.000 0.568 142 K N 1.880 122.234 120.400 -0.077 0.000 2.379 142 K HA 0.217 4.539 4.320 0.003 0.000 0.284 142 K C -2.051 174.509 176.600 -0.066 0.000 1.044 142 K CA -1.086 55.157 56.287 -0.073 0.000 0.974 142 K CB 0.525 32.960 32.500 -0.107 0.000 0.962 142 K HN 0.157 nan 8.250 nan 0.000 0.474 143 P HA 0.037 nan 4.420 nan 0.000 0.272 143 P C -0.340 176.969 177.300 0.015 0.000 1.223 143 P CA -0.176 62.931 63.100 0.012 0.000 0.784 143 P CB 0.452 32.163 31.700 0.020 0.000 0.923 144 I N 2.121 122.734 120.570 0.071 0.000 2.683 144 I HA 0.006 4.178 4.170 0.003 0.000 0.286 144 I C 1.074 177.233 176.117 0.069 0.000 1.175 144 I CA 0.962 62.319 61.300 0.095 0.000 1.429 144 I CB -0.257 37.842 38.000 0.165 0.000 1.371 144 I HN 0.475 nan 8.210 nan 0.000 0.569 145 Q N 4.836 124.671 119.800 0.058 0.000 2.738 145 Q HA 0.749 5.091 4.340 0.003 0.000 0.301 145 Q C -0.458 175.576 176.000 0.057 0.000 0.901 145 Q CA -0.780 55.055 55.803 0.054 0.000 0.756 145 Q CB 2.153 30.907 28.738 0.026 0.000 1.463 145 Q HN 0.816 nan 8.270 nan 0.000 0.432 146 G N 0.344 109.182 108.800 0.063 0.000 2.396 146 G HA2 -0.071 3.890 3.960 0.003 0.000 0.254 146 G HA3 -0.071 3.890 3.960 0.003 0.000 0.254 146 G C -0.928 174.046 174.900 0.123 0.000 1.248 146 G CA -0.486 44.657 45.100 0.072 0.000 1.033 146 G HN 0.792 nan 8.290 nan 0.000 0.502 147 S N 0.855 116.667 115.700 0.186 0.000 2.558 147 S HA 0.423 4.895 4.470 0.003 0.000 0.293 147 S C 0.495 175.230 174.600 0.226 0.000 1.292 147 S CA 0.970 59.281 58.200 0.184 0.000 1.063 147 S CB 0.233 63.656 63.200 0.372 0.000 0.831 147 S HN 1.216 nan 8.310 nan 0.000 0.499 148 N N 0.530 119.246 118.700 0.026 0.000 2.357 148 N HA 0.677 5.418 4.740 0.003 0.000 0.284 148 N C -1.533 174.013 175.510 0.059 0.000 1.236 148 N CA -0.967 52.105 53.050 0.037 0.000 0.774 148 N CB 1.020 39.566 38.487 0.097 0.000 1.534 148 N HN 0.520 nan 8.380 nan 0.000 0.478 149 F N 0.745 120.562 119.950 -0.223 0.000 2.730 149 F HA 0.387 4.915 4.527 0.003 0.000 0.335 149 F C -1.367 174.291 175.800 -0.237 0.000 1.212 149 F CA -0.526 57.417 58.000 -0.094 0.000 1.016 149 F CB 1.181 40.166 39.000 -0.025 0.000 1.290 149 F HN 0.501 nan 8.300 nan 0.000 0.495 150 H N 7.174 126.066 119.070 -0.296 0.000 2.539 150 H HA 0.394 4.951 4.556 0.003 0.000 0.332 150 H C -1.544 173.621 175.328 -0.272 0.000 1.031 150 H CA -0.474 55.452 56.048 -0.204 0.000 1.206 150 H CB 2.151 31.895 29.762 -0.031 0.000 1.446 150 H HN 0.691 nan 8.280 nan 0.000 0.496 151 F N 5.412 125.213 119.950 -0.249 0.000 2.596 151 F HA 0.466 4.995 4.527 0.004 0.000 0.311 151 F C -1.968 173.979 175.800 0.245 0.000 1.116 151 F CA -1.033 56.878 58.000 -0.149 0.000 0.957 151 F CB 1.455 40.190 39.000 -0.443 0.000 1.250 151 F HN 0.388 nan 8.300 nan 0.000 0.444 152 F N 3.239 122.753 119.950 -0.727 0.000 2.626 152 F HA 0.986 5.515 4.527 0.002 0.000 0.311 152 F C -1.582 173.877 175.800 -0.568 0.000 1.088 152 F CA -1.018 56.708 58.000 -0.457 0.000 0.949 152 F CB 1.441 40.431 39.000 -0.017 0.000 1.322 152 F HN 0.731 nan 8.300 nan 0.000 0.461 153 A N 1.522 124.305 122.820 -0.061 0.000 2.549 153 A HA 0.796 5.118 4.320 0.003 0.000 0.297 153 A C -2.138 175.559 177.584 0.188 0.000 1.061 153 A CA -0.842 51.191 52.037 -0.005 0.000 0.690 153 A CB 1.807 20.818 19.000 0.017 0.000 1.287 153 A HN 1.011 nan 8.150 nan 0.000 0.402 154 V N 1.065 121.090 119.914 0.186 0.000 2.531 154 V HA 0.846 4.968 4.120 0.003 0.000 0.301 154 V C 0.458 176.610 176.094 0.098 0.000 1.034 154 V CA 0.272 62.653 62.300 0.135 0.000 0.865 154 V CB 1.613 33.556 31.823 0.198 0.000 0.995 154 V HN 1.568 nan 8.190 nan 0.000 0.424 155 G N 2.116 110.965 108.800 0.082 0.000 2.692 155 G HA2 0.548 4.510 3.960 0.003 0.000 0.291 155 G HA3 0.548 4.510 3.960 0.003 0.000 0.291 155 G C 0.327 175.294 174.900 0.112 0.000 1.423 155 G CA 0.039 45.185 45.100 0.075 0.000 0.843 155 G HN 0.897 nan 8.290 nan 0.000 0.486 156 G N -1.057 107.797 108.800 0.090 0.000 3.233 156 G HA2 0.477 4.438 3.960 0.003 0.000 0.227 156 G HA3 0.477 4.438 3.960 0.003 0.000 0.227 156 G C 0.223 175.198 174.900 0.125 0.000 1.175 156 G CA 0.158 45.331 45.100 0.121 0.000 0.781 156 G HN 0.666 nan 8.290 nan 0.000 0.542 157 E N -0.617 119.599 120.200 0.027 0.000 2.454 157 E HA 0.327 4.679 4.350 0.003 0.000 0.279 157 E C -3.125 173.093 176.600 -0.638 0.000 1.029 157 E CA -2.471 53.788 56.400 -0.235 0.000 0.831 157 E CB 1.144 30.737 29.700 -0.178 0.000 1.405 157 E HN -0.175 nan 8.360 nan 0.000 0.463 158 P HA -0.002 nan 4.420 nan 0.000 0.268 158 P C -0.624 176.413 177.300 -0.437 0.000 1.205 158 P CA -0.379 62.189 63.100 -0.886 0.000 0.771 158 P CB 0.311 31.579 31.700 -0.720 0.000 0.858 159 L N 3.274 124.304 121.223 -0.323 0.000 2.540 159 L HA 0.007 4.348 4.340 0.003 0.000 0.276 159 L C 0.204 176.879 176.870 -0.326 0.000 1.212 159 L CA 0.800 55.495 54.840 -0.241 0.000 0.893 159 L CB -0.378 41.575 42.059 -0.176 0.000 1.138 159 L HN 0.348 nan 8.230 nan 0.000 0.491 160 E N 5.435 125.484 120.200 -0.251 0.000 2.227 160 E HA 0.478 4.830 4.350 0.003 0.000 0.282 160 E C -0.978 175.460 176.600 -0.271 0.000 1.015 160 E CA -0.352 55.897 56.400 -0.252 0.000 0.823 160 E CB 1.165 30.772 29.700 -0.155 0.000 1.081 160 E HN 0.543 nan 8.360 nan 0.000 0.396 161 L N 2.345 123.388 121.223 -0.300 0.000 2.333 161 L HA 0.457 4.799 4.340 0.003 0.000 0.269 161 L C -0.430 176.454 176.870 0.023 0.000 1.010 161 L CA -1.067 53.634 54.840 -0.232 0.000 0.818 161 L CB 1.706 43.486 42.059 -0.465 0.000 1.306 161 L HN 0.410 nan 8.230 nan 0.000 0.430 162 Q N 0.666 120.552 119.800 0.144 0.000 2.353 162 Q HA 0.603 4.945 4.340 0.003 0.000 0.268 162 Q C -0.586 175.579 176.000 0.275 0.000 1.045 162 Q CA -0.408 55.524 55.803 0.215 0.000 0.811 162 Q CB 2.224 31.008 28.738 0.077 0.000 1.305 162 Q HN 0.679 nan 8.270 nan 0.000 0.447 163 G N 1.790 110.696 108.800 0.178 0.000 2.353 163 G HA2 0.589 4.551 3.960 0.003 0.000 0.284 163 G HA3 0.589 4.551 3.960 0.003 0.000 0.284 163 G C -1.204 173.596 174.900 -0.167 0.000 1.172 163 G CA -0.346 44.562 45.100 -0.320 0.000 0.854 163 G HN 0.493 nan 8.290 nan 0.000 0.485 164 V N 3.373 123.135 119.914 -0.253 0.000 2.668 164 V HA 0.438 4.560 4.120 0.003 0.000 0.304 164 V C -0.306 175.683 176.094 -0.175 0.000 1.071 164 V CA -0.608 61.606 62.300 -0.144 0.000 0.894 164 V CB 1.723 33.487 31.823 -0.098 0.000 1.008 164 V HN 0.669 nan 8.190 nan 0.000 0.425 165 L N 2.866 124.034 121.223 -0.093 0.000 2.346 165 L HA 0.665 5.007 4.340 0.003 0.000 0.274 165 L C 1.349 178.231 176.870 0.020 0.000 1.007 165 L CA -0.564 54.252 54.840 -0.039 0.000 0.818 165 L CB 1.987 44.060 42.059 0.022 0.000 1.284 165 L HN 0.741 nan 8.230 nan 0.000 0.424 166 A N 2.272 125.113 122.820 0.035 0.000 1.930 166 A HA -0.099 4.223 4.320 0.003 0.000 0.217 166 A C 0.790 178.460 177.584 0.144 0.000 1.175 166 A CA 1.487 53.568 52.037 0.072 0.000 0.627 166 A CB -0.327 18.715 19.000 0.069 0.000 0.815 166 A HN 0.747 nan 8.150 nan 0.000 0.443 167 N N -1.328 117.461 118.700 0.148 0.000 2.549 167 N HA 0.289 5.031 4.740 0.003 0.000 0.281 167 N C -0.018 175.552 175.510 0.100 0.000 1.084 167 N CA -0.730 52.425 53.050 0.176 0.000 0.862 167 N CB 0.780 39.418 38.487 0.251 0.000 1.333 167 N HN 0.259 nan 8.380 nan 0.000 0.523 168 Y N 2.787 123.113 120.300 0.042 0.000 2.421 168 Y HA 0.189 4.740 4.550 0.003 0.000 0.292 168 Y C 0.996 176.911 175.900 0.025 0.000 1.136 168 Y CA 0.813 58.931 58.100 0.029 0.000 1.255 168 Y CB 0.060 38.532 38.460 0.021 0.000 0.991 168 Y HN 0.383 nan 8.280 nan 0.000 0.552 169 R N 0.549 120.684 120.500 -0.608 0.000 2.310 169 R HA 0.134 4.476 4.340 0.003 0.000 0.202 169 R C 0.132 176.278 176.300 -0.257 0.000 0.933 169 R CA 0.288 56.095 56.100 -0.489 0.000 1.054 169 R CB -0.252 29.724 30.300 -0.539 0.000 0.985 169 R HN 0.133 nan 8.270 nan 0.000 0.489 170 T N 1.963 116.372 114.554 -0.242 0.000 2.867 170 T HA 0.028 4.379 4.350 0.003 0.000 0.297 170 T C 0.100 174.527 174.700 -0.454 0.000 0.989 170 T CA 0.357 62.217 62.100 -0.400 0.000 1.159 170 T CB 0.528 69.018 68.868 -0.629 0.000 0.928 170 T HN 0.066 nan 8.240 nan 0.000 0.538 171 K N 3.637 123.812 120.400 -0.376 0.000 2.231 171 K HA 0.240 4.562 4.320 0.003 0.000 0.275 171 K C -0.764 175.679 176.600 -0.261 0.000 1.105 171 K CA -0.330 55.817 56.287 -0.233 0.000 0.931 171 K CB 0.304 32.724 32.500 -0.133 0.000 1.296 171 K HN 0.506 nan 8.250 nan 0.000 0.446 172 Y N 3.378 123.660 120.300 -0.030 0.000 2.309 172 Y HA 0.143 4.695 4.550 0.003 0.000 0.327 172 Y C -1.429 174.463 175.900 -0.013 0.000 1.172 172 Y CA -2.218 55.868 58.100 -0.023 0.000 1.280 172 Y CB 0.077 38.519 38.460 -0.030 0.000 1.234 172 Y HN 0.523 nan 8.280 nan 0.000 0.512 173 P HA 0.052 nan 4.420 nan 0.000 0.271 173 P C -0.053 177.290 177.300 0.071 0.000 1.233 173 P CA 0.012 63.163 63.100 0.086 0.000 0.789 173 P CB 0.907 32.655 31.700 0.080 0.000 0.951 174 A N 1.032 123.878 122.820 0.043 0.000 2.014 174 A HA -0.150 4.172 4.320 0.003 0.000 0.218 174 A C 1.832 179.424 177.584 0.014 0.000 1.163 174 A CA 1.223 53.277 52.037 0.027 0.000 0.652 174 A CB -0.836 18.175 19.000 0.020 0.000 0.808 174 A HN 0.644 nan 8.150 nan 0.000 0.449 175 Q N 0.436 120.247 119.800 0.017 0.000 2.253 175 Q HA 0.085 4.426 4.340 0.003 0.000 0.210 175 Q C -0.290 175.702 176.000 -0.012 0.000 0.907 175 Q CA 0.450 56.256 55.803 0.004 0.000 0.948 175 Q CB 0.036 28.783 28.738 0.015 0.000 1.033 175 Q HN 0.718 nan 8.270 nan 0.000 0.471 176 T N -3.591 110.953 114.554 -0.018 0.000 2.893 176 T HA 0.554 4.905 4.350 0.003 0.000 0.291 176 T C -0.251 174.377 174.700 -0.121 0.000 1.028 176 T CA -0.813 61.251 62.100 -0.060 0.000 0.995 176 T CB 1.989 70.850 68.868 -0.013 0.000 1.051 176 T HN -0.173 nan 8.240 nan 0.000 0.470 177 V N 3.488 123.241 119.914 -0.269 0.000 2.333 177 V HA 0.586 4.708 4.120 0.003 0.000 0.274 177 V C 0.779 176.886 176.094 0.022 0.000 1.028 177 V CA -0.415 61.706 62.300 -0.299 0.000 0.851 177 V CB 0.265 31.571 31.823 -0.862 0.000 1.000 177 V HN 1.261 nan 8.190 nan 0.000 0.456 178 T N 3.396 117.998 114.554 0.081 0.000 2.888 178 T HA 0.660 5.011 4.350 0.003 0.000 0.288 178 T C -3.040 171.687 174.700 0.046 0.000 1.063 178 T CA -2.575 59.523 62.100 -0.003 0.000 1.010 178 T CB 1.894 70.498 68.868 -0.441 0.000 1.214 178 T HN 0.316 nan 8.240 nan 0.000 0.533 179 P HA 0.173 nan 4.420 nan 0.000 0.261 179 P C -0.451 176.731 177.300 -0.196 0.000 1.203 179 P CA -0.017 62.775 63.100 -0.514 0.000 0.767 179 P CB 0.153 31.095 31.700 -1.263 0.000 0.785 180 K N 3.318 123.759 120.400 0.068 0.000 2.298 180 K HA 0.119 4.441 4.320 0.003 0.000 0.280 180 K C 0.327 177.045 176.600 0.197 0.000 1.032 180 K CA -0.272 56.091 56.287 0.126 0.000 0.958 180 K CB 0.035 32.619 32.500 0.141 0.000 0.978 180 K HN 0.450 nan 8.250 nan 0.000 0.472 181 N N 0.308 119.097 118.700 0.147 0.000 2.714 181 N HA -0.228 4.513 4.740 0.003 0.000 0.253 181 N C -0.823 174.825 175.510 0.230 0.000 1.024 181 N CA 0.139 53.282 53.050 0.155 0.000 0.726 181 N CB -0.795 37.764 38.487 0.119 0.000 0.908 181 N HN 0.685 nan 8.380 nan 0.000 0.542 182 A N 0.598 123.547 122.820 0.216 0.000 2.511 182 A HA 0.443 4.765 4.320 0.003 0.000 0.242 182 A C 1.097 178.828 177.584 0.245 0.000 1.069 182 A CA 0.959 53.155 52.037 0.265 0.000 0.763 182 A CB 0.295 19.407 19.000 0.186 0.000 1.001 182 A HN 0.462 nan 8.150 nan 0.000 0.498 183 T N -1.682 112.952 114.554 0.133 0.000 2.773 183 T HA 0.479 4.831 4.350 0.003 0.000 0.278 183 T C 1.143 175.491 174.700 -0.586 0.000 1.011 183 T CA 0.020 62.045 62.100 -0.124 0.000 1.014 183 T CB 0.444 69.247 68.868 -0.109 0.000 1.293 183 T HN 1.342 nan 8.240 nan 0.000 0.554 184 V N -1.025 118.421 119.914 -0.779 0.000 2.568 184 V HA -0.064 4.058 4.120 0.003 0.000 0.253 184 V C 1.568 177.410 176.094 -0.421 0.000 1.072 184 V CA 1.833 63.606 62.300 -0.878 0.000 1.084 184 V CB -1.054 30.474 31.823 -0.491 0.000 0.676 184 V HN 0.801 nan 8.190 nan 0.000 0.469 185 D N 0.498 120.741 120.400 -0.262 0.000 2.355 185 D HA 0.040 4.682 4.640 0.003 0.000 0.218 185 D C 2.149 178.400 176.300 -0.082 0.000 1.004 185 D CA 1.074 54.987 54.000 -0.146 0.000 0.880 185 D CB 0.297 41.022 40.800 -0.125 0.000 0.911 185 D HN 0.534 nan 8.370 nan 0.000 0.528 186 S N 0.560 116.234 115.700 -0.044 0.000 2.555 186 S HA -0.053 4.419 4.470 0.003 0.000 0.230 186 S C 1.658 176.285 174.600 0.044 0.000 0.978 186 S CA 0.399 58.650 58.200 0.085 0.000 0.934 186 S CB 0.118 63.448 63.200 0.216 0.000 0.766 186 S HN 0.346 nan 8.310 nan 0.000 0.533 187 Q N 0.419 120.227 119.800 0.012 0.000 2.392 187 Q HA 0.064 4.406 4.340 0.003 0.000 0.203 187 Q C 1.383 177.376 176.000 -0.012 0.000 0.917 187 Q CA 0.264 56.076 55.803 0.016 0.000 0.939 187 Q CB 0.273 29.034 28.738 0.038 0.000 1.063 187 Q HN 0.721 nan 8.270 nan 0.000 0.516 188 Q N -1.161 118.625 119.800 -0.024 0.000 3.106 188 Q HA 0.360 4.702 4.340 0.003 0.000 0.219 188 Q C -0.290 175.696 176.000 -0.024 0.000 1.139 188 Q CA -0.843 54.944 55.803 -0.027 0.000 0.458 188 Q CB 0.452 29.170 28.738 -0.034 0.000 5.120 188 Q HN -0.038 nan 8.270 nan 0.000 0.295 189 M N 2.129 121.710 119.600 -0.031 0.000 2.105 189 M HA 0.315 4.797 4.480 0.003 0.000 0.350 189 M C -1.082 175.184 176.300 -0.057 0.000 1.308 189 M CA 0.196 55.476 55.300 -0.033 0.000 1.108 189 M CB -0.238 32.344 32.600 -0.030 0.000 1.622 189 M HN 0.649 nan 8.290 nan 0.000 0.468 190 N N 1.522 120.183 118.700 -0.066 0.000 2.623 190 N HA 0.181 4.923 4.740 0.003 0.000 0.256 190 N C 0.785 176.179 175.510 -0.193 0.000 1.045 190 N CA -0.131 52.816 53.050 -0.172 0.000 0.863 190 N CB 1.068 39.386 38.487 -0.282 0.000 1.182 190 N HN 0.644 nan 8.380 nan 0.000 0.523 191 T N -0.368 114.107 114.554 -0.132 0.000 3.051 191 T HA -0.085 4.267 4.350 0.003 0.000 0.269 191 T C 0.755 175.406 174.700 -0.082 0.000 1.127 191 T CA 0.985 63.040 62.100 -0.076 0.000 1.107 191 T CB -0.136 68.700 68.868 -0.052 0.000 0.898 191 T HN 0.401 nan 8.240 nan 0.000 0.517 192 D N 0.770 121.061 120.400 -0.181 0.000 2.264 192 D HA -0.055 4.587 4.640 0.003 0.000 0.208 192 D C 0.494 176.783 176.300 -0.018 0.000 0.966 192 D CA 0.777 54.695 54.000 -0.137 0.000 0.864 192 D CB -0.213 40.467 40.800 -0.200 0.000 0.933 192 D HN 0.496 nan 8.370 nan 0.000 0.499 193 H N 1.465 120.573 119.070 0.063 0.000 2.998 193 H HA 0.202 4.760 4.556 0.003 0.000 0.241 193 H C 0.007 175.485 175.328 0.249 0.000 1.852 193 H CA 0.141 56.273 56.048 0.139 0.000 1.419 193 H CB -0.441 29.328 29.762 0.012 0.000 1.793 193 H HN -0.081 nan 8.280 nan 0.000 0.553 194 K N 1.337 121.912 120.400 0.291 0.000 2.182 194 K HA 0.795 5.117 4.320 0.003 0.000 0.262 194 K C -0.033 176.617 176.600 0.084 0.000 0.957 194 K CA -0.709 55.679 56.287 0.169 0.000 0.842 194 K CB 2.959 35.495 32.500 0.060 0.000 1.099 194 K HN 0.467 nan 8.250 nan 0.000 0.438 195 A N 1.092 123.839 122.820 -0.121 0.000 2.588 195 A HA 0.720 5.042 4.320 0.003 0.000 0.290 195 A C -1.114 176.197 177.584 -0.455 0.000 1.136 195 A CA -0.717 51.104 52.037 -0.361 0.000 0.681 195 A CB 1.298 19.806 19.000 -0.820 0.000 1.282 195 A HN 0.420 nan 8.150 nan 0.000 0.421 196 V N -1.752 117.857 119.914 -0.508 0.000 2.864 196 V HA 0.780 4.902 4.120 0.003 0.000 0.314 196 V C -0.583 175.019 176.094 -0.821 0.000 1.073 196 V CA -0.816 61.159 62.300 -0.541 0.000 0.956 196 V CB 1.589 33.195 31.823 -0.361 0.000 1.023 196 V HN 1.160 nan 8.190 nan 0.000 0.435 197 L N 4.387 125.146 121.223 -0.773 0.000 2.395 197 L HA 0.461 4.803 4.340 0.003 0.000 0.268 197 L C 0.633 177.258 176.870 -0.409 0.000 1.223 197 L CA 0.549 54.909 54.840 -0.800 0.000 1.093 197 L CB -0.615 41.087 42.059 -0.594 0.000 1.349 197 L HN 0.945 nan 8.230 nan 0.000 0.427 198 D N 0.937 121.161 120.400 -0.293 0.000 2.407 198 D HA 0.069 4.711 4.640 0.003 0.000 0.208 198 D C -0.126 176.228 176.300 0.089 0.000 1.083 198 D CA 0.222 54.192 54.000 -0.051 0.000 0.844 198 D CB 0.149 40.922 40.800 -0.045 0.000 0.967 198 D HN 0.358 nan 8.370 nan 0.000 0.506 199 K N 0.317 120.823 120.400 0.176 0.000 2.397 199 K HA 0.360 4.682 4.320 0.003 0.000 0.253 199 K C -1.367 175.357 176.600 0.207 0.000 0.932 199 K CA -0.845 55.563 56.287 0.201 0.000 0.795 199 K CB 2.373 34.998 32.500 0.207 0.000 1.159 199 K HN -0.167 nan 8.250 nan 0.000 0.424 200 D N 1.384 121.872 120.400 0.147 0.000 2.345 200 D HA 0.043 4.685 4.640 0.003 0.000 0.247 200 D C 0.147 176.531 176.300 0.140 0.000 1.108 200 D CA 0.462 54.551 54.000 0.148 0.000 0.894 200 D CB 0.500 41.368 40.800 0.113 0.000 1.203 200 D HN 0.553 nan 8.370 nan 0.000 0.430 201 N N 1.762 120.555 118.700 0.155 0.000 2.740 201 N HA -0.256 4.486 4.740 0.003 0.000 0.248 201 N C -0.611 174.957 175.510 0.097 0.000 1.062 201 N CA 1.139 54.261 53.050 0.122 0.000 0.704 201 N CB -1.034 37.506 38.487 0.090 0.000 0.968 201 N HN 0.427 nan 8.380 nan 0.000 0.547 202 A N -1.225 121.667 122.820 0.121 0.000 2.010 202 A HA 0.268 4.590 4.320 0.003 0.000 0.193 202 A C -0.247 177.281 177.584 -0.093 0.000 1.659 202 A CA -0.034 51.994 52.037 -0.016 0.000 1.175 202 A CB 0.209 19.154 19.000 -0.093 0.000 1.301 202 A HN 0.203 nan 8.150 nan 0.000 0.448 203 Y N 1.670 122.022 120.300 0.087 0.000 2.454 203 Y HA 0.436 4.988 4.550 0.004 0.000 0.345 203 Y C -2.586 173.502 175.900 0.314 0.000 0.970 203 Y CA -2.888 55.305 58.100 0.154 0.000 1.204 203 Y CB 0.325 38.723 38.460 -0.104 0.000 1.122 203 Y HN 0.142 nan 8.280 nan 0.000 0.514 204 P HA -0.053 nan 4.420 nan 0.000 0.265 204 P C 0.826 178.255 177.300 0.215 0.000 1.193 204 P CA 0.233 63.435 63.100 0.170 0.000 0.765 204 P CB 1.064 32.757 31.700 -0.012 0.000 0.823 205 V N 3.855 123.760 119.914 -0.016 0.000 2.407 205 V HA -0.242 3.879 4.120 0.003 0.000 0.248 205 V C 2.066 178.051 176.094 -0.182 0.000 1.055 205 V CA 2.290 64.453 62.300 -0.228 0.000 1.049 205 V CB -1.405 30.144 31.823 -0.456 0.000 0.662 205 V HN 0.680 nan 8.190 nan 0.000 0.455 206 E N -0.810 119.288 120.200 -0.170 0.000 2.472 206 E HA -0.169 4.183 4.350 0.003 0.000 0.200 206 E C 1.825 178.309 176.600 -0.193 0.000 1.046 206 E CA 1.446 57.743 56.400 -0.172 0.000 0.871 206 E CB -0.401 29.256 29.700 -0.071 0.000 0.806 206 E HN 0.621 nan 8.360 nan 0.000 0.533 207 C N -0.524 118.629 119.300 -0.247 0.000 2.700 207 C HA 0.273 4.735 4.460 0.003 0.000 0.297 207 C C 0.044 174.624 174.990 -0.683 0.000 1.293 207 C CA -0.594 58.083 59.018 -0.569 0.000 1.756 207 C CB -0.713 26.494 27.740 -0.888 0.000 2.210 207 C HN 0.464 nan 8.230 nan 0.000 0.553 208 W N 0.334 121.609 121.300 -0.042 0.000 2.819 208 W HA 0.617 5.279 4.660 0.003 0.000 0.337 208 W C -0.565 175.911 176.519 -0.072 0.000 1.077 208 W CA -0.704 56.606 57.345 -0.058 0.000 1.226 208 W CB 1.038 30.450 29.460 -0.080 0.000 1.419 208 W HN -0.125 nan 8.180 nan 0.000 0.502 209 V N -0.063 119.904 119.914 0.089 0.000 2.914 209 V HA 0.714 4.836 4.120 0.003 0.000 0.314 209 V C -2.594 173.391 176.094 -0.183 0.000 1.084 209 V CA -3.472 58.786 62.300 -0.069 0.000 0.963 209 V CB 1.613 33.379 31.823 -0.096 0.000 1.025 209 V HN 0.301 nan 8.190 nan 0.000 0.432 210 P HA 0.103 nan 4.420 nan 0.000 0.266 210 P C -0.865 176.253 177.300 -0.303 0.000 1.195 210 P CA 0.423 63.203 63.100 -0.534 0.000 0.768 210 P CB 0.359 31.298 31.700 -1.268 0.000 0.838 211 D N 4.282 124.570 120.400 -0.187 0.000 2.339 211 D HA 0.113 4.755 4.640 0.003 0.000 0.241 211 D C -1.411 174.914 176.300 0.041 0.000 1.183 211 D CA -2.285 51.685 54.000 -0.049 0.000 0.859 211 D CB 0.687 41.465 40.800 -0.038 0.000 1.067 211 D HN 0.183 nan 8.370 nan 0.000 0.484 212 P HA -0.059 nan 4.420 nan 0.000 0.236 212 P C 0.921 178.265 177.300 0.074 0.000 1.177 212 P CA 0.384 63.578 63.100 0.155 0.000 0.773 212 P CB 0.174 31.961 31.700 0.146 0.000 0.878 213 S N -1.996 113.730 115.700 0.043 0.000 2.527 213 S HA 0.097 4.569 4.470 0.003 0.000 0.222 213 S C 1.025 175.633 174.600 0.014 0.000 0.985 213 S CA 0.163 58.376 58.200 0.021 0.000 0.921 213 S CB -0.329 62.878 63.200 0.012 0.000 0.772 213 S HN 0.128 nan 8.310 nan 0.000 0.529 214 K N 0.240 120.651 120.400 0.019 0.000 1.841 214 K HA 0.432 4.754 4.320 0.003 0.000 0.259 214 K C -0.467 176.150 176.600 0.028 0.000 0.999 214 K CA -0.968 55.322 56.287 0.006 0.000 1.053 214 K CB 0.097 32.586 32.500 -0.019 0.000 2.249 214 K HN -0.057 nan 8.250 nan 0.000 0.894 215 N N 1.602 120.309 118.700 0.012 0.000 2.754 215 N HA -0.196 4.546 4.740 0.003 0.000 0.248 215 N C 0.316 175.838 175.510 0.020 0.000 1.093 215 N CA 0.894 53.967 53.050 0.038 0.000 0.699 215 N CB -0.828 37.753 38.487 0.156 0.000 1.016 215 N HN 0.627 nan 8.380 nan 0.000 0.552 216 E N 0.250 120.449 120.200 -0.002 0.000 2.204 216 E HA -0.102 4.250 4.350 0.003 0.000 0.195 216 E C 1.032 177.626 176.600 -0.010 0.000 0.990 216 E CA 0.911 57.305 56.400 -0.011 0.000 0.821 216 E CB 0.083 29.776 29.700 -0.012 0.000 0.750 216 E HN 0.267 nan 8.360 nan 0.000 0.477 217 N N -0.142 118.553 118.700 -0.008 0.000 2.251 217 N HA 0.062 4.804 4.740 0.003 0.000 0.217 217 N C -1.462 174.053 175.510 0.008 0.000 1.124 217 N CA 0.138 53.187 53.050 -0.001 0.000 0.843 217 N CB 0.849 39.333 38.487 -0.005 0.000 1.024 217 N HN -0.109 nan 8.380 nan 0.000 0.501 218 T N 0.257 114.817 114.554 0.010 0.000 2.912 218 T HA 0.473 4.825 4.350 0.003 0.000 0.299 218 T C -0.969 173.725 174.700 -0.010 0.000 1.052 218 T CA -0.755 61.361 62.100 0.028 0.000 0.996 218 T CB 1.736 70.637 68.868 0.054 0.000 1.070 218 T HN -0.095 nan 8.240 nan 0.000 0.465 219 R N 2.500 122.985 120.500 -0.026 0.000 2.387 219 R HA 0.520 4.862 4.340 0.003 0.000 0.314 219 R C -1.216 174.895 176.300 -0.315 0.000 0.958 219 R CA -0.744 55.229 56.100 -0.212 0.000 0.846 219 R CB 0.925 31.192 30.300 -0.054 0.000 1.147 219 R HN 0.814 nan 8.270 nan 0.000 0.447 220 Y N 0.022 119.914 120.300 -0.681 0.000 2.512 220 Y HA 0.795 5.348 4.550 0.005 0.000 0.348 220 Y C -1.324 173.933 175.900 -1.071 0.000 0.990 220 Y CA -1.950 55.747 58.100 -0.673 0.000 1.033 220 Y CB 1.457 39.843 38.460 -0.124 0.000 1.259 220 Y HN 0.332 nan 8.280 nan 0.000 0.461 221 F N 1.455 121.183 119.950 -0.371 0.000 2.573 221 F HA 0.796 5.324 4.527 0.002 0.000 0.316 221 F C 0.128 175.896 175.800 -0.053 0.000 1.148 221 F CA -1.103 56.736 58.000 -0.269 0.000 0.940 221 F CB 2.420 41.097 39.000 -0.538 0.000 1.214 221 F HN 0.954 nan 8.300 nan 0.000 0.448 222 G N 0.580 109.628 108.800 0.414 0.000 2.696 222 G HA2 0.655 4.617 3.960 0.003 0.000 0.295 222 G HA3 0.655 4.617 3.960 0.003 0.000 0.295 222 G C -1.702 173.399 174.900 0.335 0.000 1.398 222 G CA -0.895 44.447 45.100 0.403 0.000 0.920 222 G HN 0.464 nan 8.290 nan 0.000 0.492 223 T N 0.740 115.437 114.554 0.239 0.000 2.937 223 T HA 0.396 4.748 4.350 0.003 0.000 0.297 223 T C -1.560 173.408 174.700 0.446 0.000 0.991 223 T CA -0.284 62.007 62.100 0.319 0.000 0.990 223 T CB 1.291 70.298 68.868 0.231 0.000 0.991 223 T HN 0.486 nan 8.240 nan 0.000 0.440 224 Y N 2.737 123.286 120.300 0.415 0.000 2.330 224 Y HA 0.587 5.139 4.550 0.003 0.000 0.336 224 Y C -0.336 175.700 175.900 0.227 0.000 1.036 224 Y CA -0.382 57.948 58.100 0.384 0.000 1.125 224 Y CB 1.154 39.764 38.460 0.250 0.000 1.194 224 Y HN 0.558 nan 8.280 nan 0.000 0.469 225 T N 5.317 119.516 114.554 -0.591 0.000 2.840 225 T HA 0.582 4.933 4.350 0.003 0.000 0.287 225 T C -0.179 174.057 174.700 -0.773 0.000 0.991 225 T CA -0.589 61.221 62.100 -0.483 0.000 0.964 225 T CB 1.168 69.959 68.868 -0.128 0.000 0.954 225 T HN 0.952 nan 8.240 nan 0.000 0.438 226 G N 0.556 109.039 108.800 -0.529 0.000 2.400 226 G HA2 0.757 4.719 3.960 0.003 0.000 0.333 226 G HA3 0.757 4.719 3.960 0.003 0.000 0.333 226 G C -0.119 174.776 174.900 -0.008 0.000 1.143 226 G CA -0.746 44.244 45.100 -0.183 0.000 0.914 226 G HN 1.088 nan 8.290 nan 0.000 0.480 227 G N 1.149 109.979 108.800 0.050 0.000 2.760 227 G HA2 0.207 4.169 3.960 0.003 0.000 0.540 227 G HA3 0.207 4.169 3.960 0.003 0.000 0.540 227 G C 0.402 175.327 174.900 0.042 0.000 1.476 227 G CA 0.231 45.360 45.100 0.047 0.000 0.949 227 G HN 0.826 nan 8.290 nan 0.000 0.633 228 E N 1.148 121.367 120.200 0.033 0.000 2.333 228 E HA -0.110 4.241 4.350 0.003 0.000 0.198 228 E C 0.840 177.444 176.600 0.006 0.000 1.007 228 E CA 1.090 57.496 56.400 0.011 0.000 0.845 228 E CB 0.054 29.749 29.700 -0.008 0.000 0.766 228 E HN 0.405 nan 8.360 nan 0.000 0.507 229 N N 0.855 119.562 118.700 0.012 0.000 2.203 229 N HA 0.096 4.838 4.740 0.003 0.000 0.207 229 N C -0.361 175.159 175.510 0.017 0.000 1.130 229 N CA -0.070 52.986 53.050 0.010 0.000 0.861 229 N CB 1.252 39.743 38.487 0.008 0.000 1.005 229 N HN -0.043 nan 8.380 nan 0.000 0.507 230 V N 3.840 123.768 119.914 0.023 0.000 2.493 230 V HA 0.054 4.175 4.120 0.003 0.000 0.292 230 V C -2.040 174.074 176.094 0.032 0.000 1.016 230 V CA -0.729 61.586 62.300 0.025 0.000 1.097 230 V CB 0.507 32.342 31.823 0.019 0.000 0.947 230 V HN 0.015 nan 8.190 nan 0.000 0.479 231 P HA 0.235 nan 4.420 nan 0.000 0.276 231 P C -2.460 174.857 177.300 0.029 0.000 1.253 231 P CA -1.465 61.650 63.100 0.025 0.000 0.766 231 P CB 0.019 31.729 31.700 0.016 0.000 0.845 232 P HA 0.023 nan 4.420 nan 0.000 0.267 232 P C -0.729 176.556 177.300 -0.025 0.000 1.205 232 P CA 0.339 63.463 63.100 0.041 0.000 0.765 232 P CB 0.447 32.190 31.700 0.072 0.000 0.828 233 V N 5.337 125.207 119.914 -0.074 0.000 2.376 233 V HA 0.356 4.478 4.120 0.003 0.000 0.287 233 V C 0.188 176.083 176.094 -0.331 0.000 1.015 233 V CA -0.409 61.782 62.300 -0.183 0.000 0.834 233 V CB 1.198 32.935 31.823 -0.143 0.000 1.001 233 V HN 0.383 nan 8.190 nan 0.000 0.428 234 L N 5.289 126.283 121.223 -0.380 0.000 2.376 234 L HA 0.606 4.948 4.340 0.003 0.000 0.275 234 L C -0.564 176.072 176.870 -0.390 0.000 0.987 234 L CA -0.589 54.028 54.840 -0.372 0.000 0.828 234 L CB 1.717 43.643 42.059 -0.222 0.000 1.249 234 L HN 0.598 nan 8.230 nan 0.000 0.409 235 H N 4.795 123.813 119.070 -0.087 0.000 2.463 235 H HA 0.610 5.169 4.556 0.004 0.000 0.332 235 H C -0.405 174.878 175.328 -0.074 0.000 1.127 235 H CA -0.452 55.556 56.048 -0.067 0.000 1.238 235 H CB 2.401 32.127 29.762 -0.060 0.000 1.478 235 H HN 0.526 nan 8.280 nan 0.000 0.499 236 I N -0.655 119.950 120.570 0.058 0.000 2.608 236 I HA 0.700 4.872 4.170 0.003 0.000 0.295 236 I C -0.323 175.794 176.117 0.001 0.000 1.049 236 I CA -0.698 60.605 61.300 0.005 0.000 1.063 236 I CB 2.732 40.724 38.000 -0.014 0.000 1.248 236 I HN 0.457 nan 8.210 nan 0.000 0.424 237 T N 1.973 116.513 114.554 -0.023 0.000 2.775 237 T HA 0.285 4.636 4.350 0.003 0.000 0.320 237 T C -0.976 173.701 174.700 -0.038 0.000 1.597 237 T CA -0.544 61.538 62.100 -0.029 0.000 1.022 237 T CB 1.456 70.305 68.868 -0.032 0.000 1.485 237 T HN 0.932 nan 8.240 nan 0.000 0.494 238 N N 0.263 118.942 118.700 -0.035 0.000 2.234 238 N HA 0.121 4.863 4.740 0.003 0.000 0.227 238 N C 0.941 176.432 175.510 -0.032 0.000 1.151 238 N CA 0.479 53.509 53.050 -0.033 0.000 0.865 238 N CB 0.242 38.710 38.487 -0.032 0.000 1.066 238 N HN 0.637 nan 8.380 nan 0.000 0.515 239 T N -4.359 110.173 114.554 -0.037 0.000 3.044 239 T HA 0.516 4.867 4.350 0.003 0.000 0.260 239 T C 0.568 175.241 174.700 -0.045 0.000 1.019 239 T CA -0.239 61.839 62.100 -0.037 0.000 0.921 239 T CB 0.110 68.958 68.868 -0.034 0.000 1.053 239 T HN 0.259 nan 8.240 nan 0.000 0.533 240 A N 1.437 124.223 122.820 -0.058 0.000 2.274 240 A HA 0.666 4.988 4.320 0.003 0.000 0.309 240 A C -0.051 177.485 177.584 -0.080 0.000 1.226 240 A CA -0.473 51.522 52.037 -0.071 0.000 0.853 240 A CB 0.568 19.515 19.000 -0.087 0.000 1.146 240 A HN 0.327 nan 8.150 nan 0.000 0.518 241 T N 2.017 116.531 114.554 -0.067 0.000 2.841 241 T HA 0.541 4.893 4.350 0.003 0.000 0.283 241 T C -0.251 174.413 174.700 -0.060 0.000 1.000 241 T CA -0.226 61.838 62.100 -0.061 0.000 0.977 241 T CB 1.519 70.368 68.868 -0.033 0.000 0.979 241 T HN 0.546 nan 8.240 nan 0.000 0.446 242 T N 2.656 117.173 114.554 -0.060 0.000 2.771 242 T HA 0.448 4.800 4.350 0.003 0.000 0.281 242 T C 0.247 174.961 174.700 0.023 0.000 0.982 242 T CA -0.495 61.577 62.100 -0.047 0.000 0.978 242 T CB 0.880 69.688 68.868 -0.101 0.000 0.930 242 T HN 0.340 nan 8.240 nan 0.000 0.447 243 V N 5.204 125.142 119.914 0.040 0.000 2.583 243 V HA 0.205 4.327 4.120 0.003 0.000 0.287 243 V C 1.003 177.164 176.094 0.111 0.000 1.051 243 V CA -0.138 62.203 62.300 0.069 0.000 1.010 243 V CB 0.993 32.850 31.823 0.056 0.000 0.988 243 V HN 0.844 nan 8.190 nan 0.000 0.478 244 L N 4.901 126.193 121.223 0.114 0.000 2.640 244 L HA 0.308 4.650 4.340 0.003 0.000 0.230 244 L C 0.325 177.249 176.870 0.091 0.000 1.123 244 L CA 0.069 54.989 54.840 0.133 0.000 0.900 244 L CB 0.038 42.178 42.059 0.135 0.000 1.146 244 L HN 0.473 nan 8.230 nan 0.000 0.484 245 L N 1.054 122.322 121.223 0.074 0.000 2.416 245 L HA 0.080 4.421 4.340 0.003 0.000 0.272 245 L C 0.402 177.296 176.870 0.041 0.000 1.161 245 L CA -0.460 54.412 54.840 0.052 0.000 0.845 245 L CB 0.229 42.316 42.059 0.047 0.000 1.119 245 L HN 0.161 nan 8.230 nan 0.000 0.464 246 D N 1.300 121.715 120.400 0.024 0.000 2.425 246 D HA 0.034 4.676 4.640 0.003 0.000 0.274 246 D C 0.689 176.995 176.300 0.010 0.000 1.242 246 D CA -0.422 53.584 54.000 0.010 0.000 1.060 246 D CB 0.459 41.257 40.800 -0.003 0.000 1.112 246 D HN 0.409 nan 8.370 nan 0.000 0.561 247 E N -1.214 118.987 120.200 0.002 0.000 2.204 247 E HA -0.146 4.205 4.350 0.003 0.000 0.195 247 E C 1.558 178.161 176.600 0.005 0.000 0.990 247 E CA 1.225 57.627 56.400 0.004 0.000 0.821 247 E CB -0.248 29.451 29.700 -0.002 0.000 0.750 247 E HN 0.458 nan 8.360 nan 0.000 0.477 248 Q N -0.775 119.027 119.800 0.004 0.000 2.320 248 Q HA 0.209 4.551 4.340 0.003 0.000 0.201 248 Q C 0.803 176.808 176.000 0.008 0.000 0.910 248 Q CA 0.650 56.456 55.803 0.004 0.000 0.946 248 Q CB 0.675 29.413 28.738 0.001 0.000 1.062 248 Q HN 0.249 nan 8.270 nan 0.000 0.503 249 G N 0.687 109.494 108.800 0.013 0.000 2.149 249 G HA2 -0.220 3.742 3.960 0.003 0.000 0.235 249 G HA3 -0.220 3.742 3.960 0.003 0.000 0.235 249 G C -0.163 174.747 174.900 0.018 0.000 1.018 249 G CA 0.186 45.297 45.100 0.018 0.000 0.728 249 G HN 0.235 nan 8.290 nan 0.000 0.508 250 V N 0.215 120.138 119.914 0.015 0.000 2.448 250 V HA 0.824 4.946 4.120 0.003 0.000 0.295 250 V C 1.057 177.165 176.094 0.024 0.000 1.025 250 V CA -0.215 62.094 62.300 0.015 0.000 0.859 250 V CB 1.492 33.320 31.823 0.007 0.000 0.988 250 V HN 0.713 nan 8.190 nan 0.000 0.431 251 G N 4.353 113.173 108.800 0.033 0.000 2.547 251 G HA2 0.577 4.538 3.960 0.003 0.000 0.291 251 G HA3 0.577 4.538 3.960 0.003 0.000 0.291 251 G C -2.859 172.067 174.900 0.043 0.000 1.211 251 G CA -1.759 43.368 45.100 0.046 0.000 0.950 251 G HN 0.552 nan 8.290 nan 0.000 0.504 252 P HA 0.074 nan 4.420 nan 0.000 0.261 252 P C -0.410 176.926 177.300 0.060 0.000 1.183 252 P CA 0.379 63.509 63.100 0.050 0.000 0.761 252 P CB 0.409 32.145 31.700 0.060 0.000 0.785 253 L N 4.277 125.530 121.223 0.050 0.000 2.257 253 L HA 0.277 4.619 4.340 0.003 0.000 0.290 253 L C -0.001 176.914 176.870 0.074 0.000 1.044 253 L CA -0.682 54.192 54.840 0.057 0.000 0.810 253 L CB 0.645 42.722 42.059 0.029 0.000 1.193 253 L HN 0.354 nan 8.230 nan 0.000 0.425 254 C N 3.857 123.224 119.300 0.112 0.000 2.416 254 C HA 0.157 4.618 4.460 0.003 0.000 0.355 254 C C 0.862 175.919 174.990 0.113 0.000 1.211 254 C CA -0.970 58.125 59.018 0.128 0.000 1.699 254 C CB -1.222 26.617 27.740 0.166 0.000 2.310 254 C HN 0.667 nan 8.230 nan 0.000 0.539 255 K N 2.542 122.999 120.400 0.094 0.000 2.350 255 K HA 0.386 4.708 4.320 0.003 0.000 0.279 255 K C 0.947 177.599 176.600 0.086 0.000 1.027 255 K CA 0.477 56.808 56.287 0.073 0.000 0.969 255 K CB 0.404 32.936 32.500 0.052 0.000 0.954 255 K HN 0.843 nan 8.250 nan 0.000 0.474 256 A N 3.445 126.304 122.820 0.065 0.000 2.783 256 A HA -0.217 4.105 4.320 0.003 0.000 0.292 256 A C -0.138 177.492 177.584 0.076 0.000 1.495 256 A CA 0.984 53.058 52.037 0.061 0.000 0.787 256 A CB -1.900 17.135 19.000 0.058 0.000 1.017 256 A HN 1.013 nan 8.150 nan 0.000 0.516 257 D N -1.593 118.872 120.400 0.109 0.000 2.751 257 D HA -0.152 4.490 4.640 0.003 0.000 0.233 257 D C -0.023 176.328 176.300 0.086 0.000 1.149 257 D CA 1.767 55.866 54.000 0.165 0.000 0.682 257 D CB -1.598 39.305 40.800 0.171 0.000 1.068 257 D HN 0.867 nan 8.370 nan 0.000 0.429 258 S N -0.219 115.518 115.700 0.062 0.000 2.500 258 S HA 0.657 5.128 4.470 0.003 0.000 0.301 258 S C -0.318 174.268 174.600 -0.023 0.000 1.092 258 S CA -0.807 57.374 58.200 -0.032 0.000 1.030 258 S CB 2.641 65.816 63.200 -0.042 0.000 1.031 258 S HN 0.245 nan 8.310 nan 0.000 0.483 259 L N 3.142 124.277 121.223 -0.147 0.000 2.334 259 L HA 0.646 4.988 4.340 0.003 0.000 0.276 259 L C -1.904 174.818 176.870 -0.247 0.000 1.014 259 L CA -0.381 54.397 54.840 -0.105 0.000 0.815 259 L CB 0.814 42.797 42.059 -0.127 0.000 1.268 259 L HN 0.641 nan 8.230 nan 0.000 0.428 260 Y N 4.080 124.320 120.300 -0.100 0.000 2.341 260 Y HA 0.591 5.142 4.550 0.003 0.000 0.338 260 Y C -0.279 175.507 175.900 -0.191 0.000 0.965 260 Y CA -0.724 57.301 58.100 -0.125 0.000 1.108 260 Y CB 2.037 40.443 38.460 -0.090 0.000 1.180 260 Y HN 0.460 nan 8.280 nan 0.000 0.458 261 V N 0.391 120.185 119.914 -0.199 0.000 2.448 261 V HA 0.818 4.940 4.120 0.003 0.000 0.295 261 V C -0.455 175.484 176.094 -0.260 0.000 1.025 261 V CA -0.589 61.416 62.300 -0.492 0.000 0.859 261 V CB 1.333 32.394 31.823 -1.270 0.000 0.988 261 V HN 0.674 nan 8.190 nan 0.000 0.431 262 S N 3.091 118.759 115.700 -0.053 0.000 2.568 262 S HA 1.002 5.474 4.470 0.003 0.000 0.302 262 S C -0.114 174.735 174.600 0.415 0.000 1.082 262 S CA -0.204 58.124 58.200 0.214 0.000 1.009 262 S CB 1.785 65.159 63.200 0.291 0.000 1.069 262 S HN 1.762 nan 8.310 nan 0.000 0.500 263 A N 1.368 124.503 122.820 0.524 0.000 2.589 263 A HA 0.773 5.095 4.320 0.003 0.000 0.296 263 A C -1.668 176.207 177.584 0.485 0.000 1.062 263 A CA -0.636 51.725 52.037 0.541 0.000 0.686 263 A CB 1.224 20.524 19.000 0.499 0.000 1.282 263 A HN 0.656 nan 8.150 nan 0.000 0.404 264 V N 1.518 121.684 119.914 0.421 0.000 2.686 264 V HA 0.574 4.696 4.120 0.003 0.000 0.306 264 V C -1.298 174.843 176.094 0.079 0.000 1.065 264 V CA -0.612 61.794 62.300 0.178 0.000 0.894 264 V CB 2.238 34.113 31.823 0.085 0.000 1.004 264 V HN 0.881 nan 8.190 nan 0.000 0.424 265 D N 4.498 124.917 120.400 0.032 0.000 2.735 265 D HA 0.345 4.987 4.640 0.003 0.000 0.291 265 D C -0.369 175.856 176.300 -0.125 0.000 1.205 265 D CA -0.073 53.908 54.000 -0.032 0.000 0.777 265 D CB 1.510 42.428 40.800 0.197 0.000 1.234 265 D HN 0.395 nan 8.370 nan 0.000 0.520 266 I N 1.143 121.567 120.570 -0.244 0.000 2.421 266 I HA 0.024 4.196 4.170 0.003 0.000 0.291 266 I C 1.504 177.513 176.117 -0.179 0.000 1.089 266 I CA -0.275 60.937 61.300 -0.145 0.000 1.354 266 I CB 0.814 38.686 38.000 -0.213 0.000 1.413 266 I HN 0.275 nan 8.210 nan 0.000 0.513 267 C N 4.647 123.988 119.300 0.069 0.000 2.512 267 C HA 0.403 4.864 4.460 0.003 0.000 0.276 267 C C 1.296 176.420 174.990 0.223 0.000 1.368 267 C CA 0.524 59.669 59.018 0.210 0.000 1.755 267 C CB -1.203 26.677 27.740 0.233 0.000 2.008 267 C HN 1.057 nan 8.230 nan 0.000 0.511 268 G N -0.521 108.445 108.800 0.277 0.000 2.350 268 G HA2 0.251 4.213 3.960 0.003 0.000 0.276 268 G HA3 0.251 4.213 3.960 0.003 0.000 0.276 268 G C -1.758 173.326 174.900 0.306 0.000 1.313 268 G CA -0.847 44.434 45.100 0.301 0.000 0.903 268 G HN 0.088 nan 8.290 nan 0.000 0.490 269 L N 0.448 121.746 121.223 0.124 0.000 2.309 269 L HA 0.637 4.979 4.340 0.003 0.000 0.282 269 L C -0.406 176.505 176.870 0.068 0.000 1.036 269 L CA -0.755 54.079 54.840 -0.010 0.000 0.806 269 L CB 1.708 43.642 42.059 -0.209 0.000 1.220 269 L HN 0.540 nan 8.230 nan 0.000 0.429 270 F N 1.946 121.872 119.950 -0.040 0.000 2.411 270 F HA 0.329 4.858 4.527 0.003 0.000 0.350 270 F C 0.138 175.903 175.800 -0.058 0.000 1.114 270 F CA -0.201 57.781 58.000 -0.031 0.000 1.135 270 F CB 1.166 40.160 39.000 -0.009 0.000 1.120 270 F HN 0.317 nan 8.300 nan 0.000 0.495 271 T N 6.557 120.598 114.554 -0.855 0.000 2.743 271 T HA 0.232 4.584 4.350 0.003 0.000 0.292 271 T C -0.091 174.074 174.700 -0.892 0.000 0.972 271 T CA -0.756 60.957 62.100 -0.646 0.000 0.967 271 T CB 0.127 68.766 68.868 -0.382 0.000 0.926 271 T HN 0.520 nan 8.240 nan 0.000 0.459 272 N N 1.865 120.290 118.700 -0.458 0.000 2.371 272 N HA 0.047 4.789 4.740 0.003 0.000 0.243 272 N C 1.525 176.940 175.510 -0.158 0.000 1.287 272 N CA 0.015 52.950 53.050 -0.191 0.000 0.911 272 N CB 0.740 39.238 38.487 0.018 0.000 1.142 272 N HN 0.480 nan 8.380 nan 0.000 0.451 273 T N 0.210 114.720 114.554 -0.075 0.000 2.737 273 T HA -0.181 4.171 4.350 0.003 0.000 0.269 273 T C 1.904 176.570 174.700 -0.057 0.000 1.040 273 T CA 1.973 64.037 62.100 -0.060 0.000 1.142 273 T CB -0.283 68.572 68.868 -0.022 0.000 0.861 273 T HN 0.700 nan 8.240 nan 0.000 0.456 274 S N 0.393 116.068 115.700 -0.042 0.000 2.515 274 S HA 0.262 4.734 4.470 0.003 0.000 0.231 274 S C 1.962 176.531 174.600 -0.051 0.000 0.987 274 S CA 0.796 58.975 58.200 -0.036 0.000 0.936 274 S CB -0.355 62.832 63.200 -0.021 0.000 0.766 274 S HN 0.818 nan 8.310 nan 0.000 0.528 275 G N 1.063 109.817 108.800 -0.076 0.000 2.195 275 G HA2 -0.245 3.716 3.960 0.003 0.000 0.224 275 G HA3 -0.245 3.716 3.960 0.003 0.000 0.224 275 G C 0.282 175.127 174.900 -0.092 0.000 0.990 275 G CA 0.111 45.158 45.100 -0.088 0.000 0.639 275 G HN 1.166 nan 8.290 nan 0.000 0.514 276 T N -1.047 113.463 114.554 -0.073 0.000 2.900 276 T HA 0.591 4.943 4.350 0.003 0.000 0.307 276 T C -0.069 174.580 174.700 -0.084 0.000 1.065 276 T CA 0.335 62.397 62.100 -0.064 0.000 1.105 276 T CB 1.802 70.654 68.868 -0.027 0.000 0.979 276 T HN 0.488 nan 8.240 nan 0.000 0.544 277 Q N 1.160 120.903 119.800 -0.094 0.000 2.372 277 Q HA 0.407 4.749 4.340 0.003 0.000 0.273 277 Q C -0.987 174.941 176.000 -0.119 0.000 1.078 277 Q CA -0.933 54.797 55.803 -0.123 0.000 0.806 277 Q CB 2.597 31.213 28.738 -0.203 0.000 1.332 277 Q HN 0.821 nan 8.270 nan 0.000 0.435 278 Q N 0.916 120.692 119.800 -0.040 0.000 2.372 278 Q HA 0.403 4.744 4.340 0.003 0.000 0.273 278 Q C -1.176 174.829 176.000 0.008 0.000 1.078 278 Q CA -0.879 54.906 55.803 -0.031 0.000 0.806 278 Q CB 1.636 30.427 28.738 0.088 0.000 1.332 278 Q HN 0.513 nan 8.270 nan 0.000 0.435 279 W N 1.669 123.021 121.300 0.087 0.000 2.209 279 W HA 0.159 4.821 4.660 0.003 0.000 0.344 279 W C 0.410 176.977 176.519 0.080 0.000 1.285 279 W CA 0.163 57.556 57.345 0.079 0.000 1.267 279 W CB 0.498 29.995 29.460 0.062 0.000 1.167 279 W HN 0.493 nan 8.180 nan 0.000 0.574 280 K N 2.303 122.925 120.400 0.370 0.000 2.323 280 K HA 0.684 5.005 4.320 0.003 0.000 0.259 280 K C -0.324 176.390 176.600 0.191 0.000 0.947 280 K CA -0.469 55.953 56.287 0.225 0.000 0.819 280 K CB 1.284 33.901 32.500 0.195 0.000 1.109 280 K HN 0.486 nan 8.250 nan 0.000 0.429 281 G N 3.133 112.015 108.800 0.136 0.000 2.569 281 G HA2 0.738 4.699 3.960 0.003 0.000 0.300 281 G HA3 0.738 4.699 3.960 0.003 0.000 0.300 281 G C -1.506 173.455 174.900 0.102 0.000 1.269 281 G CA -0.770 44.396 45.100 0.111 0.000 0.959 281 G HN 0.505 nan 8.290 nan 0.000 0.478 282 L N 0.560 121.851 121.223 0.113 0.000 2.371 282 L HA 0.470 4.812 4.340 0.003 0.000 0.262 282 L C -2.334 174.606 176.870 0.117 0.000 1.006 282 L CA -2.123 52.779 54.840 0.104 0.000 0.818 282 L CB 3.129 45.250 42.059 0.103 0.000 1.354 282 L HN 0.305 nan 8.230 nan 0.000 0.415 283 P HA 0.217 nan 4.420 nan 0.000 0.272 283 P C -1.431 175.964 177.300 0.160 0.000 1.240 283 P CA -0.473 62.722 63.100 0.159 0.000 0.791 283 P CB 0.571 32.375 31.700 0.173 0.000 0.978 284 R N 0.894 121.500 120.500 0.176 0.000 2.575 284 R HA 0.457 4.799 4.340 0.003 0.000 0.293 284 R C -1.933 174.371 176.300 0.007 0.000 0.983 284 R CA -0.808 55.309 56.100 0.028 0.000 0.887 284 R CB 0.526 30.799 30.300 -0.046 0.000 1.184 284 R HN 0.496 nan 8.270 nan 0.000 0.445 285 Y N 4.526 124.640 120.300 -0.309 0.000 2.342 285 Y HA 0.593 5.144 4.550 0.003 0.000 0.334 285 Y C -1.578 173.951 175.900 -0.617 0.000 1.067 285 Y CA -0.717 57.112 58.100 -0.452 0.000 1.128 285 Y CB 0.938 39.087 38.460 -0.518 0.000 1.200 285 Y HN 0.571 nan 8.280 nan 0.000 0.464 286 F N 4.698 124.022 119.950 -1.043 0.000 2.507 286 F HA 0.437 4.966 4.527 0.002 0.000 0.325 286 F C -0.699 174.421 175.800 -1.133 0.000 1.116 286 F CA -0.971 56.513 58.000 -0.860 0.000 0.930 286 F CB 1.995 40.728 39.000 -0.445 0.000 1.146 286 F HN 0.342 nan 8.300 nan 0.000 0.447 287 K N 3.906 123.956 120.400 -0.584 0.000 2.621 287 K HA 0.634 4.956 4.320 0.003 0.000 0.233 287 K C -1.851 174.659 176.600 -0.150 0.000 0.972 287 K CA -0.192 55.882 56.287 -0.355 0.000 0.988 287 K CB 0.372 32.750 32.500 -0.203 0.000 1.187 287 K HN 0.503 nan 8.250 nan 0.000 0.471 288 I N 2.726 123.230 120.570 -0.110 0.000 2.359 288 I HA 0.331 4.502 4.170 0.003 0.000 0.294 288 I C -0.029 176.067 176.117 -0.036 0.000 0.987 288 I CA -0.226 61.044 61.300 -0.051 0.000 1.225 288 I CB 2.121 40.090 38.000 -0.051 0.000 1.366 288 I HN 0.498 nan 8.210 nan 0.000 0.466 289 T N 7.039 121.603 114.554 0.017 0.000 2.829 289 T HA 0.763 5.115 4.350 0.003 0.000 0.282 289 T C -0.290 174.468 174.700 0.096 0.000 0.990 289 T CA -0.424 61.718 62.100 0.071 0.000 1.028 289 T CB 0.686 69.628 68.868 0.123 0.000 0.951 289 T HN 0.223 nan 8.240 nan 0.000 0.460 290 L N 3.102 124.384 121.223 0.099 0.000 2.354 290 L HA 0.742 5.084 4.340 0.003 0.000 0.264 290 L C 0.119 177.074 176.870 0.142 0.000 1.008 290 L CA -1.128 53.776 54.840 0.108 0.000 0.819 290 L CB 1.985 44.048 42.059 0.006 0.000 1.339 290 L HN 0.611 nan 8.230 nan 0.000 0.420 291 R N 0.142 120.691 120.500 0.080 0.000 2.854 291 R HA 0.640 4.981 4.340 0.003 0.000 0.271 291 R C -1.310 174.959 176.300 -0.051 0.000 0.994 291 R CA -1.092 54.890 56.100 -0.196 0.000 0.945 291 R CB 1.629 31.580 30.300 -0.581 0.000 1.194 291 R HN 0.358 nan 8.270 nan 0.000 0.476 292 K N 1.628 121.862 120.400 -0.278 0.000 2.297 292 K HA 0.199 4.520 4.320 0.003 0.000 0.286 292 K C -0.400 176.041 176.600 -0.265 0.000 1.053 292 K CA -0.424 55.605 56.287 -0.431 0.000 0.940 292 K CB 1.156 33.342 32.500 -0.523 0.000 1.019 292 K HN 0.385 nan 8.250 nan 0.000 0.475 293 R N 1.206 121.574 120.500 -0.221 0.000 2.599 293 R HA 0.220 4.562 4.340 0.003 0.000 0.295 293 R C -0.972 175.248 176.300 -0.133 0.000 0.963 293 R CA -0.309 55.707 56.100 -0.140 0.000 0.883 293 R CB 1.541 31.790 30.300 -0.086 0.000 1.171 293 R HN 0.494 nan 8.270 nan 0.000 0.450 294 S N 2.592 118.231 115.700 -0.102 0.000 2.523 294 S HA 0.413 4.885 4.470 0.003 0.000 0.275 294 S C -0.604 173.957 174.600 -0.064 0.000 1.281 294 S CA -0.530 57.618 58.200 -0.085 0.000 1.050 294 S CB 0.895 64.053 63.200 -0.070 0.000 0.937 294 S HN 0.452 nan 8.310 nan 0.000 0.492 295 V N 1.492 121.370 119.914 -0.060 0.000 3.040 295 V HA 0.653 4.775 4.120 0.003 0.000 0.312 295 V C -0.499 175.572 176.094 -0.038 0.000 1.115 295 V CA -1.261 61.012 62.300 -0.044 0.000 0.998 295 V CB 1.752 33.551 31.823 -0.040 0.000 1.042 295 V HN 0.728 nan 8.190 nan 0.000 0.433 296 K N 2.054 122.437 120.400 -0.029 0.000 2.270 296 K HA 0.463 4.784 4.320 0.003 0.000 0.276 296 K C -0.549 176.037 176.600 -0.024 0.000 1.023 296 K CA -0.114 56.158 56.287 -0.025 0.000 0.955 296 K CB 0.823 33.311 32.500 -0.020 0.000 0.975 296 K HN 0.976 nan 8.250 nan 0.000 0.471 297 N N 0.000 118.686 118.700 -0.023 0.000 1.763 297 N HA 0.000 4.742 4.740 0.003 0.000 0.220 297 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 297 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667