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 1omx_1_A DATA FIRST_RESID 63 DATA SEQUENCE ALDSFTLIMQ TYNRTDLLLR LLNHYQAVPS LHKVIVVWNN VXXKGPEELW DATA SEQUENCE NSLGPHPIPV IFKPQTANKM RNRLQVFPEV ETNAVLMVDD DTLISAQDLV DATA SEQUENCE FAFSIWQQFP DQIIGFVPRK HVSTSSGIYS YGGFELQTPG PGNGDQYSMV DATA SEQUENCE LIGASFFNSK YLELFQKQPA AVHALIDETQ NcDDIAMNFL VTRHTGKPSG DATA SEQUENCE IFVKPINMVN LXXXXXXXXX XXXXAEHFLQ RSYcINKLVN IYDGMPLKYS DATA SEQUENCE NIMISQFGFP YANHK 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.545 177.584 -0.065 0.000 1.274 63 A CA 0.000 51.893 52.037 -0.240 0.000 0.836 63 A CB 0.000 18.800 19.000 -0.333 0.000 0.831 64 L N 0.872 122.108 121.223 0.021 0.000 2.462 64 L HA 0.533 4.873 4.340 -0.001 0.000 0.272 64 L C 0.699 177.638 176.870 0.115 0.000 1.166 64 L CA 0.880 55.757 54.840 0.062 0.000 0.880 64 L CB -0.983 41.108 42.059 0.054 0.000 1.142 64 L HN 0.468 nan 8.230 nan 0.000 0.473 65 D N 1.155 121.665 120.400 0.183 0.000 2.870 65 D HA -0.137 4.502 4.640 -0.001 0.000 0.228 65 D C 0.336 176.876 176.300 0.401 0.000 1.147 65 D CA 1.438 55.616 54.000 0.297 0.000 0.757 65 D CB -1.166 39.754 40.800 0.200 0.000 1.091 65 D HN 0.792 nan 8.370 nan 0.000 0.429 66 S N -0.835 115.026 115.700 0.268 0.000 2.667 66 S HA 0.854 5.323 4.470 -0.001 0.000 0.292 66 S C -0.355 174.213 174.600 -0.053 0.000 1.126 66 S CA -0.998 57.206 58.200 0.007 0.000 0.881 66 S CB 2.213 65.387 63.200 -0.043 0.000 1.132 66 S HN 0.272 nan 8.310 nan 0.000 0.492 67 F N -0.991 118.770 119.950 -0.314 0.000 2.603 67 F HA 0.831 5.358 4.527 -0.000 0.000 0.317 67 F C -0.586 175.095 175.800 -0.198 0.000 1.066 67 F CA -0.792 57.027 58.000 -0.302 0.000 0.941 67 F CB 0.822 39.557 39.000 -0.442 0.000 1.291 67 F HN 0.335 nan 8.300 nan 0.000 0.472 68 T N 3.572 118.140 114.554 0.024 0.000 2.771 68 T HA 0.504 4.854 4.350 -0.001 0.000 0.281 68 T C -0.984 173.705 174.700 -0.019 0.000 0.982 68 T CA -0.391 61.681 62.100 -0.048 0.000 0.978 68 T CB 1.333 70.159 68.868 -0.070 0.000 0.930 68 T HN 0.746 nan 8.240 nan 0.000 0.447 69 L N 5.131 126.312 121.223 -0.070 0.000 2.281 69 L HA 0.578 4.917 4.340 -0.001 0.000 0.285 69 L C -0.948 175.790 176.870 -0.219 0.000 1.074 69 L CA -0.157 54.590 54.840 -0.153 0.000 0.817 69 L CB 0.007 41.956 42.059 -0.183 0.000 1.168 69 L HN 0.607 nan 8.230 nan 0.000 0.434 70 I N 6.790 127.228 120.570 -0.219 0.000 2.362 70 I HA 0.447 4.616 4.170 -0.001 0.000 0.289 70 I C -0.254 175.757 176.117 -0.176 0.000 0.994 70 I CA -0.245 60.942 61.300 -0.189 0.000 1.158 70 I CB 1.555 39.512 38.000 -0.072 0.000 1.315 70 I HN 0.707 nan 8.210 nan 0.000 0.451 71 M N 6.095 125.579 119.600 -0.192 0.000 2.518 71 M HA 0.460 4.939 4.480 -0.001 0.000 0.300 71 M C -1.811 174.428 176.300 -0.102 0.000 1.175 71 M CA -0.419 54.794 55.300 -0.145 0.000 0.890 71 M CB 2.559 35.048 32.600 -0.185 0.000 1.710 71 M HN 0.491 nan 8.290 nan 0.000 0.453 72 Q N 1.858 121.633 119.800 -0.043 0.000 2.337 72 Q HA 0.492 4.832 4.340 -0.001 0.000 0.266 72 Q C -1.225 174.728 176.000 -0.079 0.000 1.023 72 Q CA -0.659 55.104 55.803 -0.068 0.000 0.829 72 Q CB 2.599 31.345 28.738 0.013 0.000 1.306 72 Q HN 0.724 nan 8.270 nan 0.000 0.449 73 T N 1.468 115.905 114.554 -0.195 0.000 2.861 73 T HA 0.569 4.918 4.350 -0.001 0.000 0.287 73 T C -1.721 172.801 174.700 -0.297 0.000 1.003 73 T CA -0.354 61.684 62.100 -0.103 0.000 0.977 73 T CB 0.541 69.406 68.868 -0.005 0.000 0.996 73 T HN 0.407 nan 8.240 nan 0.000 0.448 74 Y N 2.292 122.646 120.300 0.091 0.000 2.555 74 Y HA 0.430 4.979 4.550 -0.000 0.000 0.326 74 Y C 0.984 176.934 175.900 0.083 0.000 0.984 74 Y CA -0.317 57.837 58.100 0.090 0.000 1.298 74 Y CB 0.396 38.896 38.460 0.066 0.000 1.094 74 Y HN 1.045 nan 8.280 nan 0.000 0.500 75 N N 1.226 120.034 118.700 0.180 0.000 2.560 75 N HA 0.101 4.840 4.740 -0.001 0.000 0.296 75 N C 0.095 175.671 175.510 0.109 0.000 1.257 75 N CA 1.189 54.320 53.050 0.136 0.000 0.717 75 N CB -1.249 37.320 38.487 0.136 0.000 0.951 75 N HN 1.248 nan 8.380 nan 0.000 0.542 76 R N -0.092 120.456 120.500 0.080 0.000 2.502 76 R HA 0.491 4.831 4.340 -0.001 0.000 0.178 76 R C 1.572 177.897 176.300 0.042 0.000 1.235 76 R CA 0.940 57.078 56.100 0.064 0.000 1.159 76 R CB -1.353 28.994 30.300 0.079 0.000 1.385 76 R HN 1.015 nan 8.270 nan 0.000 0.767 77 T N -0.146 114.422 114.554 0.023 0.000 2.653 77 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 77 T C 2.206 176.921 174.700 0.024 0.000 1.035 77 T CA 2.820 64.921 62.100 0.002 0.000 1.154 77 T CB -0.247 68.606 68.868 -0.024 0.000 0.862 77 T HN 0.856 nan 8.240 nan 0.000 0.441 78 D N 1.042 121.459 120.400 0.028 0.000 2.092 78 D HA -0.074 4.566 4.640 -0.001 0.000 0.193 78 D C 2.049 178.375 176.300 0.044 0.000 0.994 78 D CA 1.571 55.592 54.000 0.036 0.000 0.828 78 D CB -0.774 40.044 40.800 0.030 0.000 0.963 78 D HN 0.270 nan 8.370 nan 0.000 0.450 79 L N -0.394 120.854 121.223 0.042 0.000 2.017 79 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 79 L C 2.521 179.421 176.870 0.050 0.000 1.073 79 L CA 1.840 56.706 54.840 0.044 0.000 0.745 79 L CB -0.563 41.524 42.059 0.047 0.000 0.894 79 L HN 0.402 nan 8.230 nan 0.000 0.432 80 L N -0.666 120.586 121.223 0.047 0.000 1.990 80 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 80 L C 2.293 179.188 176.870 0.042 0.000 1.072 80 L CA 2.041 56.903 54.840 0.036 0.000 0.755 80 L CB -0.708 41.360 42.059 0.014 0.000 0.889 80 L HN 0.297 nan 8.230 nan 0.000 0.432 81 L N -0.788 120.482 121.223 0.078 0.000 2.201 81 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 81 L C 2.782 179.759 176.870 0.178 0.000 1.105 81 L CA 0.846 55.788 54.840 0.171 0.000 0.775 81 L CB -0.763 41.428 42.059 0.220 0.000 0.913 81 L HN 0.371 nan 8.230 nan 0.000 0.440 82 R N 1.267 121.833 120.500 0.109 0.000 2.062 82 R HA -0.127 4.213 4.340 -0.001 0.000 0.231 82 R C 2.197 178.541 176.300 0.073 0.000 1.136 82 R CA 1.642 57.793 56.100 0.084 0.000 0.948 82 R CB -0.652 29.675 30.300 0.045 0.000 0.845 82 R HN 0.335 nan 8.270 nan 0.000 0.430 83 L N 0.822 122.078 121.223 0.054 0.000 2.079 83 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 83 L C 2.551 179.487 176.870 0.109 0.000 1.081 83 L CA 0.734 55.596 54.840 0.036 0.000 0.752 83 L CB -0.487 41.652 42.059 0.133 0.000 0.896 83 L HN 0.158 nan 8.230 nan 0.000 0.433 84 L N 0.341 121.629 121.223 0.108 0.000 2.083 84 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 84 L C 2.239 179.233 176.870 0.207 0.000 1.083 84 L CA 1.725 56.587 54.840 0.036 0.000 0.752 84 L CB -0.996 40.863 42.059 -0.334 0.000 0.899 84 L HN 0.317 nan 8.230 nan 0.000 0.433 85 N N -1.621 117.250 118.700 0.286 0.000 2.223 85 N HA -0.265 4.475 4.740 -0.001 0.000 0.185 85 N C 2.008 177.619 175.510 0.169 0.000 1.016 85 N CA 1.518 54.739 53.050 0.285 0.000 0.863 85 N CB -0.025 38.589 38.487 0.211 0.000 0.983 85 N HN 0.539 nan 8.380 nan 0.000 0.429 86 H N -1.101 117.960 119.070 -0.013 0.000 2.268 86 H HA -0.028 4.528 4.556 -0.001 0.000 0.304 86 H C 1.470 176.740 175.328 -0.097 0.000 1.064 86 H CA 1.966 57.933 56.048 -0.135 0.000 1.316 86 H CB -0.613 28.935 29.762 -0.357 0.000 1.386 86 H HN 0.333 nan 8.280 nan 0.000 0.496 87 Y N 1.229 121.528 120.300 -0.003 0.000 2.315 87 Y HA -0.275 4.275 4.550 -0.001 0.000 0.288 87 Y C 2.839 178.703 175.900 -0.060 0.000 1.154 87 Y CA 1.067 59.130 58.100 -0.062 0.000 1.229 87 Y CB -0.194 38.279 38.460 0.022 0.000 0.980 87 Y HN 0.545 nan 8.280 nan 0.000 0.540 88 Q N 0.288 120.166 119.800 0.130 0.000 2.234 88 Q HA -0.162 4.178 4.340 -0.001 0.000 0.206 88 Q C 1.813 177.846 176.000 0.054 0.000 0.980 88 Q CA 1.427 57.298 55.803 0.112 0.000 0.869 88 Q CB -0.384 28.497 28.738 0.239 0.000 0.912 88 Q HN 0.363 nan 8.270 nan 0.000 0.436 89 A N 0.895 123.722 122.820 0.011 0.000 2.337 89 A HA 0.326 4.646 4.320 -0.001 0.000 0.227 89 A C 0.292 177.859 177.584 -0.028 0.000 1.259 89 A CA -0.407 51.622 52.037 -0.015 0.000 0.870 89 A CB 0.384 19.370 19.000 -0.024 0.000 0.927 89 A HN 0.165 nan 8.150 nan 0.000 0.497 90 V N 2.089 121.999 119.914 -0.006 0.000 2.488 90 V HA 0.174 4.294 4.120 -0.001 0.000 0.277 90 V C -2.159 173.971 176.094 0.059 0.000 1.046 90 V CA -1.421 60.917 62.300 0.064 0.000 0.986 90 V CB 0.855 32.802 31.823 0.206 0.000 0.989 90 V HN 0.271 nan 8.190 nan 0.000 0.475 91 P HA 0.127 nan 4.420 nan 0.000 0.268 91 P C 0.632 177.952 177.300 0.033 0.000 1.208 91 P CA 0.397 63.530 63.100 0.055 0.000 0.777 91 P CB 0.474 32.230 31.700 0.093 0.000 0.875 92 S N -2.006 113.660 115.700 -0.057 0.000 2.929 92 S HA -0.206 4.263 4.470 -0.001 0.000 0.271 92 S C 0.231 174.402 174.600 -0.714 0.000 1.295 92 S CA 0.592 58.679 58.200 -0.189 0.000 1.277 92 S CB -1.902 61.295 63.200 -0.004 0.000 1.557 92 S HN 0.527 nan 8.310 nan 0.000 0.666 93 L N 2.929 123.719 121.223 -0.722 0.000 2.360 93 L HA 0.380 4.720 4.340 -0.001 0.000 0.276 93 L C 1.255 177.824 176.870 -0.502 0.000 1.121 93 L CA 0.414 54.661 54.840 -0.988 0.000 0.845 93 L CB 0.551 42.307 42.059 -0.505 0.000 1.143 93 L HN 0.301 nan 8.230 nan 0.000 0.452 94 H N 5.179 123.917 119.070 -0.554 0.000 2.516 94 H HA 0.226 4.782 4.556 -0.001 0.000 0.284 94 H C -0.084 175.116 175.328 -0.213 0.000 0.999 94 H CA 0.623 56.493 56.048 -0.296 0.000 1.303 94 H CB 0.658 30.279 29.762 -0.236 0.000 1.452 94 H HN 0.690 nan 8.280 nan 0.000 0.530 95 K N 0.145 120.464 120.400 -0.134 0.000 2.639 95 K HA 0.296 4.616 4.320 -0.001 0.000 0.279 95 K C -2.116 174.388 176.600 -0.159 0.000 0.976 95 K CA -0.532 55.677 56.287 -0.130 0.000 0.861 95 K CB 1.854 34.358 32.500 0.007 0.000 1.436 95 K HN -0.074 nan 8.250 nan 0.000 0.400 96 V N 3.488 123.278 119.914 -0.207 0.000 2.715 96 V HA 0.593 4.712 4.120 -0.001 0.000 0.310 96 V C -0.417 175.465 176.094 -0.353 0.000 1.054 96 V CA -0.799 61.333 62.300 -0.280 0.000 0.928 96 V CB 1.718 33.337 31.823 -0.339 0.000 1.007 96 V HN 0.612 nan 8.190 nan 0.000 0.437 97 I N 3.542 123.880 120.570 -0.386 0.000 2.439 97 I HA 0.431 4.600 4.170 -0.001 0.000 0.285 97 I C -0.959 174.868 176.117 -0.483 0.000 1.021 97 I CA -0.701 60.314 61.300 -0.474 0.000 1.091 97 I CB 2.078 39.751 38.000 -0.546 0.000 1.242 97 I HN 0.259 nan 8.210 nan 0.000 0.439 98 V N 7.222 126.821 119.914 -0.526 0.000 2.328 98 V HA 0.314 4.434 4.120 -0.001 0.000 0.278 98 V C 0.102 176.116 176.094 -0.133 0.000 1.021 98 V CA -0.691 61.383 62.300 -0.376 0.000 0.838 98 V CB 1.714 33.215 31.823 -0.537 0.000 0.999 98 V HN 0.379 nan 8.190 nan 0.000 0.447 99 V N 6.022 125.876 119.914 -0.100 0.000 2.383 99 V HA 0.486 4.605 4.120 -0.001 0.000 0.275 99 V C -0.284 175.839 176.094 0.049 0.000 1.036 99 V CA -0.408 61.880 62.300 -0.021 0.000 0.889 99 V CB 1.054 32.868 31.823 -0.016 0.000 0.985 99 V HN 0.941 nan 8.190 nan 0.000 0.459 100 W N 5.333 126.567 121.300 -0.110 0.000 2.936 100 W HA 0.494 5.153 4.660 -0.001 0.000 0.338 100 W C -0.547 175.905 176.519 -0.111 0.000 1.121 100 W CA -1.351 55.910 57.345 -0.140 0.000 1.209 100 W CB 1.098 30.527 29.460 -0.052 0.000 1.420 100 W HN 0.654 nan 8.180 nan 0.000 0.516 101 N N 2.949 121.591 118.700 -0.096 0.000 2.431 101 N HA -0.030 4.710 4.740 -0.001 0.000 0.265 101 N C -0.261 175.144 175.510 -0.174 0.000 1.184 101 N CA -0.102 52.852 53.050 -0.161 0.000 0.943 101 N CB 0.599 39.077 38.487 -0.014 0.000 1.080 101 N HN 0.379 nan 8.380 nan 0.000 0.477 102 N N 1.366 119.792 118.700 -0.458 0.000 2.467 102 N HA 0.461 5.200 4.740 -0.001 0.000 0.262 102 N C -0.422 175.047 175.510 -0.068 0.000 1.234 102 N CA -0.108 52.694 53.050 -0.414 0.000 0.952 102 N CB 1.258 39.442 38.487 -0.505 0.000 1.158 102 N HN 0.600 nan 8.380 nan 0.000 0.463 107 G N 2.731 111.265 108.800 -0.443 0.000 2.720 107 G HA2 0.149 4.109 3.960 -0.001 0.000 0.237 107 G HA3 0.149 4.109 3.960 -0.001 0.000 0.237 107 G C -1.816 172.594 174.900 -0.816 0.000 1.239 107 G CA -0.751 43.626 45.100 -1.205 0.000 0.847 107 G HN 0.480 nan 8.290 nan 0.000 0.593 108 P HA 0.095 nan 4.420 nan 0.000 0.239 108 P C 1.341 178.206 177.300 -0.725 0.000 1.188 108 P CA 0.400 63.128 63.100 -0.619 0.000 0.794 108 P CB 0.409 31.834 31.700 -0.458 0.000 0.937 109 E N 1.138 120.588 120.200 -1.251 0.000 2.086 109 E HA -0.317 4.033 4.350 -0.001 0.000 0.205 109 E C 1.984 178.353 176.600 -0.384 0.000 1.027 109 E CA 1.635 57.309 56.400 -1.211 0.000 0.830 109 E CB -0.218 28.907 29.700 -0.958 0.000 0.751 109 E HN 0.228 nan 8.360 nan 0.000 0.456 110 E N -0.233 119.799 120.200 -0.280 0.000 2.085 110 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 110 E C 2.177 178.729 176.600 -0.079 0.000 0.994 110 E CA 1.280 57.602 56.400 -0.130 0.000 0.801 110 E CB -0.185 29.447 29.700 -0.115 0.000 0.743 110 E HN 0.285 nan 8.360 nan 0.000 0.453 111 L N 0.941 122.110 121.223 -0.090 0.000 2.017 111 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 111 L C 2.088 178.992 176.870 0.057 0.000 1.073 111 L CA 2.042 56.866 54.840 -0.027 0.000 0.745 111 L CB -1.019 41.021 42.059 -0.031 0.000 0.894 111 L HN 0.463 nan 8.230 nan 0.000 0.432 112 W N 0.540 121.779 121.300 -0.102 0.000 2.318 112 W HA -0.300 4.360 4.660 -0.000 0.000 0.313 112 W C 2.138 178.750 176.519 0.154 0.000 1.221 112 W CA 1.894 59.257 57.345 0.030 0.000 1.266 112 W CB -0.321 29.163 29.460 0.041 0.000 1.150 112 W HN 0.334 nan 8.180 nan 0.000 0.496 113 N N 0.580 119.339 118.700 0.098 0.000 2.166 113 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 113 N C 1.958 177.413 175.510 -0.092 0.000 1.019 113 N CA 2.216 55.269 53.050 0.005 0.000 0.856 113 N CB -0.899 37.623 38.487 0.058 0.000 0.993 113 N HN 0.234 nan 8.380 nan 0.000 0.426 114 S N 0.357 116.013 115.700 -0.073 0.000 2.442 114 S HA -0.025 4.445 4.470 -0.001 0.000 0.236 114 S C 1.512 176.032 174.600 -0.134 0.000 1.007 114 S CA 0.573 58.720 58.200 -0.088 0.000 0.965 114 S CB -0.330 62.834 63.200 -0.061 0.000 0.773 114 S HN 0.265 nan 8.310 nan 0.000 0.504 115 L N 1.707 122.823 121.223 -0.178 0.000 2.848 115 L HA 0.409 4.749 4.340 -0.001 0.000 0.240 115 L C 1.362 177.951 176.870 -0.469 0.000 1.232 115 L CA -0.445 54.253 54.840 -0.236 0.000 1.031 115 L CB -0.405 41.556 42.059 -0.163 0.000 1.338 115 L HN 0.369 nan 8.230 nan 0.000 0.509 116 G N 0.785 109.269 108.800 -0.527 0.000 2.611 116 G HA2 0.343 4.303 3.960 -0.001 0.000 0.273 116 G HA3 0.343 4.303 3.960 -0.001 0.000 0.273 116 G C -2.060 172.519 174.900 -0.537 0.000 1.305 116 G CA -0.499 44.099 45.100 -0.836 0.000 1.010 116 G HN 0.031 nan 8.290 nan 0.000 0.509 117 P HA 0.332 nan 4.420 nan 0.000 0.277 117 P C -1.088 175.818 177.300 -0.656 0.000 1.271 117 P CA -0.235 62.594 63.100 -0.453 0.000 0.795 117 P CB 1.116 32.685 31.700 -0.219 0.000 1.101 118 H N -1.017 117.987 119.070 -0.110 0.000 2.768 118 H HA 0.243 4.799 4.556 -0.001 0.000 0.371 118 H C -1.634 173.692 175.328 -0.004 0.000 1.151 118 H CA -1.371 54.647 56.048 -0.050 0.000 1.165 118 H CB 1.155 30.939 29.762 0.037 0.000 1.722 118 H HN 0.244 nan 8.280 nan 0.000 0.543 119 P HA -0.092 nan 4.420 nan 0.000 0.215 119 P C 0.529 177.841 177.300 0.020 0.000 1.153 119 P CA 1.243 64.374 63.100 0.052 0.000 0.853 119 P CB 0.507 32.232 31.700 0.043 0.000 0.788 120 I N -5.529 115.070 120.570 0.049 0.000 3.042 120 I HA 0.560 4.730 4.170 -0.001 0.000 0.310 120 I C -3.198 172.930 176.117 0.019 0.000 1.117 120 I CA -3.453 57.828 61.300 -0.033 0.000 1.003 120 I CB 0.951 38.878 38.000 -0.122 0.000 1.228 120 I HN -0.330 nan 8.210 nan 0.000 0.443 121 P HA 0.363 nan 4.420 nan 0.000 0.271 121 P C -0.760 176.505 177.300 -0.058 0.000 1.216 121 P CA -0.158 62.937 63.100 -0.008 0.000 0.771 121 P CB 0.921 32.592 31.700 -0.048 0.000 0.864 122 V N 5.323 125.213 119.914 -0.040 0.000 2.444 122 V HA 0.353 4.473 4.120 -0.001 0.000 0.294 122 V C 0.158 176.061 176.094 -0.317 0.000 1.022 122 V CA -0.462 61.658 62.300 -0.300 0.000 0.850 122 V CB 1.387 32.888 31.823 -0.537 0.000 0.992 122 V HN 0.431 nan 8.190 nan 0.000 0.426 123 I N 5.466 125.796 120.570 -0.400 0.000 2.312 123 I HA 0.422 4.592 4.170 -0.001 0.000 0.290 123 I C -0.802 175.083 176.117 -0.386 0.000 1.008 123 I CA -0.197 60.951 61.300 -0.254 0.000 1.226 123 I CB 1.072 38.968 38.000 -0.172 0.000 1.371 123 I HN 0.415 nan 8.210 nan 0.000 0.468 124 F N 5.918 125.838 119.950 -0.050 0.000 2.410 124 F HA 0.416 4.942 4.527 -0.001 0.000 0.349 124 F C 0.346 176.233 175.800 0.145 0.000 1.117 124 F CA -0.549 57.474 58.000 0.039 0.000 1.104 124 F CB 0.942 39.953 39.000 0.019 0.000 1.122 124 F HN 0.229 nan 8.300 nan 0.000 0.483 125 K N 4.771 125.347 120.400 0.293 0.000 2.535 125 K HA 0.376 4.696 4.320 -0.001 0.000 0.253 125 K C -2.884 173.686 176.600 -0.051 0.000 0.953 125 K CA -1.999 54.370 56.287 0.136 0.000 0.863 125 K CB 1.826 34.330 32.500 0.006 0.000 1.111 125 K HN 0.201 nan 8.250 nan 0.000 0.431 126 P HA 0.052 nan 4.420 nan 0.000 0.271 126 P C -0.978 176.020 177.300 -0.504 0.000 1.216 126 P CA -0.036 62.555 63.100 -0.849 0.000 0.771 126 P CB 0.704 32.100 31.700 -0.506 0.000 0.864 127 Q N 0.235 119.696 119.800 -0.565 0.000 2.435 127 Q HA 0.367 4.706 4.340 -0.001 0.000 0.282 127 Q C -0.397 175.459 176.000 -0.239 0.000 1.020 127 Q CA -0.838 54.798 55.803 -0.278 0.000 0.820 127 Q CB 2.065 30.710 28.738 -0.156 0.000 1.436 127 Q HN 0.446 nan 8.270 nan 0.000 0.395 128 T N -2.105 112.369 114.554 -0.132 0.000 2.828 128 T HA 0.394 4.744 4.350 -0.001 0.000 0.290 128 T C 1.184 175.865 174.700 -0.031 0.000 1.019 128 T CA 0.122 62.174 62.100 -0.081 0.000 1.031 128 T CB 1.058 69.897 68.868 -0.048 0.000 1.001 128 T HN 0.695 nan 8.240 nan 0.000 0.531 129 A N 1.731 124.557 122.820 0.011 0.000 2.024 129 A HA -0.028 4.292 4.320 -0.001 0.000 0.220 129 A C 2.564 180.188 177.584 0.067 0.000 1.164 129 A CA 2.112 54.196 52.037 0.077 0.000 0.643 129 A CB -2.081 16.972 19.000 0.088 0.000 0.806 129 A HN 1.130 nan 8.150 nan 0.000 0.451 130 N N 0.495 119.214 118.700 0.031 0.000 2.004 130 N HA -0.254 4.485 4.740 -0.001 0.000 0.196 130 N C 1.982 177.510 175.510 0.029 0.000 1.064 130 N CA 2.215 55.280 53.050 0.025 0.000 0.855 130 N CB -0.647 37.845 38.487 0.008 0.000 1.056 130 N HN 0.685 nan 8.380 nan 0.000 0.423 131 K N -0.162 120.246 120.400 0.014 0.000 2.074 131 K HA -0.112 4.208 4.320 -0.001 0.000 0.209 131 K C 2.253 178.876 176.600 0.039 0.000 1.048 131 K CA 1.793 58.089 56.287 0.015 0.000 0.926 131 K CB -0.325 32.173 32.500 -0.003 0.000 0.713 131 K HN 0.518 nan 8.250 nan 0.000 0.444 132 M N 0.113 119.743 119.600 0.051 0.000 2.346 132 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 132 M C 2.507 178.886 176.300 0.131 0.000 1.064 132 M CA 1.781 57.136 55.300 0.093 0.000 1.083 132 M CB -0.420 32.241 32.600 0.102 0.000 1.399 132 M HN 0.297 nan 8.290 nan 0.000 0.435 133 R N 0.651 121.213 120.500 0.103 0.000 2.200 133 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 133 R C 0.822 177.161 176.300 0.064 0.000 1.127 133 R CA 1.720 57.870 56.100 0.084 0.000 0.989 133 R CB -1.647 28.686 30.300 0.056 0.000 0.869 133 R HN 0.506 nan 8.270 nan 0.000 0.459 134 N N 0.139 118.874 118.700 0.059 0.000 2.485 134 N HA 0.143 4.883 4.740 -0.001 0.000 0.243 134 N C 0.199 175.730 175.510 0.035 0.000 0.987 134 N CA -0.442 52.630 53.050 0.038 0.000 0.940 134 N CB 0.988 39.503 38.487 0.047 0.000 1.122 134 N HN 0.340 nan 8.380 nan 0.000 0.509 135 R N 2.679 123.189 120.500 0.015 0.000 2.300 135 R HA 0.209 4.548 4.340 -0.001 0.000 0.199 135 R C 0.257 176.568 176.300 0.019 0.000 0.920 135 R CA 0.392 56.519 56.100 0.045 0.000 1.046 135 R CB 0.212 30.541 30.300 0.048 0.000 0.984 135 R HN 0.536 nan 8.270 nan 0.000 0.493 136 L N 1.784 122.963 121.223 -0.073 0.000 2.968 136 L HA 0.183 4.523 4.340 -0.001 0.000 0.235 136 L C 0.045 176.905 176.870 -0.016 0.000 1.323 136 L CA -0.042 54.733 54.840 -0.108 0.000 1.159 136 L CB -0.268 41.490 42.059 -0.502 0.000 1.523 136 L HN 0.057 nan 8.230 nan 0.000 0.468 137 Q N 0.100 119.840 119.800 -0.100 0.000 2.317 137 Q HA 0.402 4.742 4.340 -0.001 0.000 0.229 137 Q C -0.510 175.257 176.000 -0.388 0.000 0.984 137 Q CA -0.448 55.173 55.803 -0.303 0.000 0.911 137 Q CB 2.589 30.963 28.738 -0.607 0.000 1.217 137 Q HN 0.078 nan 8.270 nan 0.000 0.501 138 V N 2.498 122.169 119.914 -0.405 0.000 2.334 138 V HA 0.315 4.434 4.120 -0.001 0.000 0.281 138 V C -0.973 174.908 176.094 -0.354 0.000 1.016 138 V CA -0.392 61.759 62.300 -0.248 0.000 0.832 138 V CB 0.218 31.992 31.823 -0.082 0.000 0.999 138 V HN 0.526 nan 8.190 nan 0.000 0.439 139 F N 6.880 126.844 119.950 0.023 0.000 2.404 139 F HA 0.419 4.946 4.527 -0.001 0.000 0.354 139 F C -0.851 174.953 175.800 0.007 0.000 1.122 139 F CA -1.988 56.017 58.000 0.008 0.000 1.080 139 F CB 1.783 40.779 39.000 -0.007 0.000 1.131 139 F HN 0.373 nan 8.300 nan 0.000 0.471 140 P HA -0.161 nan 4.420 nan 0.000 0.222 140 P C 0.674 178.033 177.300 0.097 0.000 1.147 140 P CA 1.292 64.454 63.100 0.104 0.000 0.790 140 P CB 0.318 32.066 31.700 0.080 0.000 0.780 141 E N -0.168 120.102 120.200 0.118 0.000 2.204 141 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 141 E C 0.633 177.265 176.600 0.053 0.000 0.989 141 E CA 0.251 56.692 56.400 0.068 0.000 0.824 141 E CB -0.691 29.026 29.700 0.027 0.000 0.756 141 E HN 0.075 nan 8.360 nan 0.000 0.477 142 V N 2.560 122.517 119.914 0.072 0.000 2.450 142 V HA -0.061 4.059 4.120 -0.001 0.000 0.281 142 V C 0.756 176.849 176.094 -0.003 0.000 1.019 142 V CA 0.761 63.080 62.300 0.031 0.000 1.062 142 V CB 0.495 32.354 31.823 0.060 0.000 0.979 142 V HN 0.241 nan 8.190 nan 0.000 0.477 143 E N 2.166 122.325 120.200 -0.068 0.000 2.526 143 E HA 0.095 4.445 4.350 -0.001 0.000 0.208 143 E C 0.624 177.130 176.600 -0.157 0.000 0.997 143 E CA -0.035 56.302 56.400 -0.106 0.000 0.961 143 E CB 0.599 30.219 29.700 -0.133 0.000 1.030 143 E HN 0.809 nan 8.360 nan 0.000 0.483 144 T N -1.510 112.949 114.554 -0.159 0.000 2.944 144 T HA 0.249 4.599 4.350 -0.001 0.000 0.284 144 T C 0.846 175.535 174.700 -0.018 0.000 1.010 144 T CA -0.828 61.203 62.100 -0.114 0.000 1.025 144 T CB 1.475 70.260 68.868 -0.137 0.000 1.079 144 T HN -0.244 nan 8.240 nan 0.000 0.516 145 N N 0.622 119.360 118.700 0.063 0.000 2.270 145 N HA 0.113 4.853 4.740 -0.001 0.000 0.181 145 N C 0.682 176.250 175.510 0.096 0.000 1.016 145 N CA 0.700 53.846 53.050 0.159 0.000 0.870 145 N CB -0.390 38.303 38.487 0.343 0.000 0.979 145 N HN 0.882 nan 8.380 nan 0.000 0.431 146 A N 0.385 123.111 122.820 -0.157 0.000 2.320 146 A HA 0.665 4.985 4.320 -0.001 0.000 0.334 146 A C -0.473 176.913 177.584 -0.330 0.000 1.147 146 A CA -0.434 51.252 52.037 -0.587 0.000 0.820 146 A CB 1.558 19.680 19.000 -1.463 0.000 1.218 146 A HN -0.085 nan 8.150 nan 0.000 0.482 147 V N 1.804 121.434 119.914 -0.473 0.000 2.656 147 V HA 0.489 4.609 4.120 -0.001 0.000 0.307 147 V C -1.054 174.676 176.094 -0.606 0.000 1.051 147 V CA -0.527 61.487 62.300 -0.476 0.000 0.893 147 V CB 1.660 33.099 31.823 -0.639 0.000 0.999 147 V HN 0.866 nan 8.190 nan 0.000 0.426 148 L N 5.302 126.222 121.223 -0.505 0.000 2.313 148 L HA 0.747 5.087 4.340 -0.001 0.000 0.283 148 L C -0.602 175.965 176.870 -0.505 0.000 1.013 148 L CA -0.094 54.268 54.840 -0.796 0.000 0.816 148 L CB 1.359 42.793 42.059 -1.041 0.000 1.236 148 L HN 0.781 nan 8.230 nan 0.000 0.419 149 M N 5.398 124.756 119.600 -0.404 0.000 2.321 149 M HA 0.750 5.229 4.480 -0.001 0.000 0.315 149 M C -1.750 174.447 176.300 -0.171 0.000 1.052 149 M CA -0.528 54.651 55.300 -0.200 0.000 0.936 149 M CB 1.730 34.329 32.600 -0.001 0.000 1.639 149 M HN 0.471 nan 8.290 nan 0.000 0.433 150 V N 3.388 123.203 119.914 -0.164 0.000 2.808 150 V HA 0.370 4.490 4.120 -0.001 0.000 0.308 150 V C -0.918 175.150 176.094 -0.043 0.000 1.099 150 V CA -1.137 61.094 62.300 -0.116 0.000 0.920 150 V CB 2.327 34.008 31.823 -0.236 0.000 1.014 150 V HN 0.772 nan 8.190 nan 0.000 0.425 151 D N 2.872 123.285 120.400 0.022 0.000 2.362 151 D HA 0.083 4.722 4.640 -0.001 0.000 0.242 151 D C 0.535 176.881 176.300 0.077 0.000 1.132 151 D CA -0.060 53.978 54.000 0.064 0.000 0.907 151 D CB 1.209 42.052 40.800 0.072 0.000 1.195 151 D HN 0.833 nan 8.370 nan 0.000 0.429 152 D N 0.385 120.846 120.400 0.101 0.000 2.346 152 D HA -0.109 4.530 4.640 -0.001 0.000 0.248 152 D C 0.049 176.412 176.300 0.105 0.000 1.173 152 D CA -0.001 54.060 54.000 0.102 0.000 0.878 152 D CB -0.064 40.791 40.800 0.093 0.000 0.919 152 D HN 0.373 nan 8.370 nan 0.000 0.513 153 D N -0.762 119.696 120.400 0.096 0.000 2.673 153 D HA 0.062 4.701 4.640 -0.001 0.000 0.278 153 D C -0.702 175.636 176.300 0.064 0.000 1.393 153 D CA -0.365 53.679 54.000 0.074 0.000 0.805 153 D CB -0.050 40.789 40.800 0.066 0.000 1.110 153 D HN -0.152 nan 8.370 nan 0.000 0.476 154 T N 1.291 115.896 114.554 0.086 0.000 2.991 154 T HA 0.282 4.632 4.350 -0.001 0.000 0.303 154 T C -1.181 173.590 174.700 0.118 0.000 1.015 154 T CA -0.701 61.448 62.100 0.082 0.000 1.007 154 T CB 2.186 71.106 68.868 0.088 0.000 1.034 154 T HN 0.068 nan 8.240 nan 0.000 0.446 155 L N 5.223 126.454 121.223 0.014 0.000 2.276 155 L HA 0.611 4.951 4.340 -0.001 0.000 0.286 155 L C -1.008 175.815 176.870 -0.077 0.000 1.024 155 L CA -0.700 54.070 54.840 -0.116 0.000 0.826 155 L CB 0.210 42.108 42.059 -0.268 0.000 1.211 155 L HN 0.709 nan 8.230 nan 0.000 0.422 156 I N 4.537 125.152 120.570 0.074 0.000 2.330 156 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 156 I C 0.856 177.076 176.117 0.171 0.000 1.001 156 I CA -0.491 60.855 61.300 0.077 0.000 1.193 156 I CB 1.726 39.815 38.000 0.148 0.000 1.345 156 I HN 0.714 nan 8.210 nan 0.000 0.461 157 S N 4.714 120.459 115.700 0.075 0.000 2.554 157 S HA 0.021 4.490 4.470 -0.001 0.000 0.290 157 S C 1.335 176.093 174.600 0.263 0.000 1.309 157 S CA 0.037 58.342 58.200 0.175 0.000 1.047 157 S CB 1.203 64.475 63.200 0.120 0.000 0.828 157 S HN 0.761 nan 8.310 nan 0.000 0.509 158 A N 2.234 125.207 122.820 0.256 0.000 1.972 158 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 158 A C 2.248 179.942 177.584 0.183 0.000 1.169 158 A CA 1.651 53.798 52.037 0.184 0.000 0.635 158 A CB -0.930 18.118 19.000 0.079 0.000 0.810 158 A HN 0.874 nan 8.150 nan 0.000 0.446 159 Q N 0.323 120.212 119.800 0.147 0.000 2.084 159 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 159 Q C 1.560 177.677 176.000 0.194 0.000 0.978 159 Q CA 1.737 57.588 55.803 0.081 0.000 0.844 159 Q CB -0.227 28.518 28.738 0.011 0.000 0.898 159 Q HN 0.635 nan 8.270 nan 0.000 0.426 160 D N -0.152 120.397 120.400 0.248 0.000 2.117 160 D HA -0.099 4.541 4.640 -0.001 0.000 0.198 160 D C 1.872 178.494 176.300 0.538 0.000 0.982 160 D CA 0.863 55.075 54.000 0.354 0.000 0.828 160 D CB 0.048 40.881 40.800 0.056 0.000 0.967 160 D HN 0.242 nan 8.370 nan 0.000 0.464 161 L N 0.535 122.029 121.223 0.452 0.000 2.027 161 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 161 L C 2.674 179.782 176.870 0.397 0.000 1.074 161 L CA 0.616 55.775 54.840 0.531 0.000 0.745 161 L CB -0.514 41.805 42.059 0.432 0.000 0.898 161 L HN -0.094 nan 8.230 nan 0.000 0.433 162 V N -0.335 119.774 119.914 0.325 0.000 2.392 162 V HA -0.318 3.802 4.120 -0.001 0.000 0.249 162 V C 2.229 178.483 176.094 0.267 0.000 1.059 162 V CA 2.029 64.498 62.300 0.281 0.000 1.051 162 V CB -0.525 31.424 31.823 0.210 0.000 0.658 162 V HN 0.369 nan 8.190 nan 0.000 0.455 163 F N 1.201 121.239 119.950 0.146 0.000 2.187 163 F HA 0.061 4.587 4.527 -0.001 0.000 0.295 163 F C 2.231 178.100 175.800 0.114 0.000 1.091 163 F CA 1.127 59.196 58.000 0.115 0.000 1.308 163 F CB -0.610 38.463 39.000 0.121 0.000 1.030 163 F HN 0.061 nan 8.300 nan 0.000 0.487 164 A N 0.121 122.971 122.820 0.049 0.000 1.902 164 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 164 A C 2.152 179.523 177.584 -0.355 0.000 1.181 164 A CA 1.602 53.568 52.037 -0.117 0.000 0.623 164 A CB -1.648 17.494 19.000 0.237 0.000 0.818 164 A HN 0.509 nan 8.150 nan 0.000 0.443 165 F N 2.111 121.620 119.950 -0.734 0.000 2.134 165 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 165 F C 2.719 178.317 175.800 -0.336 0.000 1.097 165 F CA 1.784 59.184 58.000 -1.001 0.000 1.264 165 F CB -0.551 37.929 39.000 -0.866 0.000 1.001 165 F HN 0.321 nan 8.300 nan 0.000 0.479 166 S N 0.169 115.680 115.700 -0.315 0.000 2.419 166 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 166 S C 2.036 176.440 174.600 -0.327 0.000 1.016 166 S CA 1.223 59.229 58.200 -0.323 0.000 0.974 166 S CB -0.838 62.276 63.200 -0.143 0.000 0.786 166 S HN 0.332 nan 8.310 nan 0.000 0.492 167 I N 0.155 120.512 120.570 -0.355 0.000 2.406 167 I HA 0.045 4.215 4.170 -0.001 0.000 0.249 167 I C 2.191 178.293 176.117 -0.026 0.000 1.122 167 I CA 0.538 61.725 61.300 -0.188 0.000 1.431 167 I CB -1.457 36.383 38.000 -0.267 0.000 1.087 167 I HN 0.509 nan 8.210 nan 0.000 0.424 168 W N 2.517 123.663 121.300 -0.256 0.000 2.363 168 W HA -0.233 4.427 4.660 -0.001 0.000 0.296 168 W C 2.503 178.893 176.519 -0.216 0.000 1.212 168 W CA 1.497 58.747 57.345 -0.159 0.000 1.260 168 W CB -0.294 29.040 29.460 -0.209 0.000 1.131 168 W HN 0.174 nan 8.180 nan 0.000 0.530 169 Q N -0.278 119.287 119.800 -0.391 0.000 2.234 169 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 169 Q C 2.035 177.681 176.000 -0.589 0.000 0.980 169 Q CA 1.775 57.231 55.803 -0.577 0.000 0.869 169 Q CB -0.313 28.154 28.738 -0.451 0.000 0.912 169 Q HN 0.551 nan 8.270 nan 0.000 0.436 170 Q N -1.094 118.382 119.800 -0.540 0.000 2.408 170 Q HA 0.043 4.383 4.340 -0.001 0.000 0.205 170 Q C -0.298 175.063 176.000 -1.066 0.000 0.919 170 Q CA 0.324 55.681 55.803 -0.743 0.000 0.932 170 Q CB 0.663 28.937 28.738 -0.774 0.000 1.058 170 Q HN 0.243 nan 8.270 nan 0.000 0.517 171 F N 0.145 119.860 119.950 -0.392 0.000 2.566 171 F HA 0.265 4.792 4.527 -0.000 0.000 0.347 171 F C -1.911 173.581 175.800 -0.513 0.000 1.515 171 F CA -1.848 55.962 58.000 -0.317 0.000 1.103 171 F CB 1.243 40.137 39.000 -0.176 0.000 1.385 171 F HN -0.083 nan 8.300 nan 0.000 0.560 172 P HA -0.158 nan 4.420 nan 0.000 0.229 172 P C 0.572 177.730 177.300 -0.236 0.000 1.150 172 P CA 1.383 63.834 63.100 -1.082 0.000 0.765 172 P CB 0.194 31.244 31.700 -1.082 0.000 0.783 173 D N -2.039 118.348 120.400 -0.022 0.000 2.369 173 D HA 0.036 4.675 4.640 -0.001 0.000 0.211 173 D C 0.522 177.046 176.300 0.373 0.000 1.077 173 D CA 0.056 54.190 54.000 0.223 0.000 0.842 173 D CB -0.057 40.850 40.800 0.179 0.000 0.947 173 D HN 0.219 nan 8.370 nan 0.000 0.509 174 Q N -0.113 119.854 119.800 0.277 0.000 2.359 174 Q HA 0.542 4.882 4.340 -0.001 0.000 0.275 174 Q C -0.373 175.821 176.000 0.323 0.000 1.082 174 Q CA -0.950 54.993 55.803 0.234 0.000 0.849 174 Q CB 2.827 31.644 28.738 0.132 0.000 1.377 174 Q HN 0.077 nan 8.270 nan 0.000 0.452 175 I N 2.597 123.294 120.570 0.213 0.000 2.308 175 I HA 0.128 4.298 4.170 -0.001 0.000 0.293 175 I C -0.518 175.724 176.117 0.208 0.000 1.078 175 I CA -0.397 61.052 61.300 0.248 0.000 1.292 175 I CB 0.354 38.402 38.000 0.080 0.000 1.423 175 I HN 0.303 nan 8.210 nan 0.000 0.493 176 I N 6.431 127.175 120.570 0.290 0.000 2.291 176 I HA 0.457 4.626 4.170 -0.001 0.000 0.292 176 I C 0.738 176.868 176.117 0.021 0.000 1.064 176 I CA 0.028 61.415 61.300 0.145 0.000 1.269 176 I CB 0.151 38.277 38.000 0.209 0.000 1.418 176 I HN 0.588 nan 8.210 nan 0.000 0.485 177 G N 4.185 112.922 108.800 -0.106 0.000 2.766 177 G HA2 0.596 4.556 3.960 -0.001 0.000 0.288 177 G HA3 0.596 4.556 3.960 -0.001 0.000 0.288 177 G C -0.551 174.182 174.900 -0.278 0.000 1.408 177 G CA -0.361 44.587 45.100 -0.252 0.000 0.852 177 G HN 0.236 nan 8.290 nan 0.000 0.487 178 F N -0.743 119.332 119.950 0.208 0.000 2.721 178 F HA 0.312 4.839 4.527 -0.001 0.000 0.301 178 F C 0.790 176.765 175.800 0.292 0.000 1.096 178 F CA -0.262 57.910 58.000 0.287 0.000 1.308 178 F CB 0.941 40.057 39.000 0.194 0.000 1.086 178 F HN 0.051 nan 8.300 nan 0.000 0.587 179 V N 3.699 123.759 119.914 0.243 0.000 2.325 179 V HA 0.341 4.461 4.120 -0.001 0.000 0.280 179 V C -2.340 173.683 176.094 -0.118 0.000 1.016 179 V CA -1.779 60.554 62.300 0.054 0.000 0.818 179 V CB 1.176 33.047 31.823 0.080 0.000 1.019 179 V HN -0.145 nan 8.190 nan 0.000 0.434 180 P HA 0.633 nan 4.420 nan 0.000 0.284 180 P C -0.893 176.277 177.300 -0.218 0.000 1.258 180 P CA -0.595 62.227 63.100 -0.463 0.000 0.824 180 P CB 2.116 33.196 31.700 -1.033 0.000 1.038 181 R N 0.993 121.446 120.500 -0.078 0.000 2.752 181 R HA 0.525 4.865 4.340 -0.001 0.000 0.271 181 R C -0.218 176.099 176.300 0.028 0.000 1.026 181 R CA -0.686 55.365 56.100 -0.081 0.000 0.901 181 R CB 2.271 32.465 30.300 -0.177 0.000 1.243 181 R HN 0.671 nan 8.270 nan 0.000 0.463 182 K N -0.549 119.830 120.400 -0.034 0.000 2.499 182 K HA 0.515 4.835 4.320 -0.001 0.000 0.277 182 K C -0.908 175.778 176.600 0.144 0.000 1.025 182 K CA -0.971 55.390 56.287 0.123 0.000 0.900 182 K CB 1.834 34.439 32.500 0.175 0.000 1.494 182 K HN 0.666 nan 8.250 nan 0.000 0.442 183 H N -0.833 118.337 119.070 0.166 0.000 2.621 183 H HA 0.724 5.280 4.556 -0.000 0.000 0.360 183 H C -0.662 174.851 175.328 0.308 0.000 1.163 183 H CA -0.857 55.319 56.048 0.214 0.000 1.194 183 H CB 1.715 31.559 29.762 0.137 0.000 1.649 183 H HN 0.619 nan 8.280 nan 0.000 0.532 184 V N -0.626 119.447 119.914 0.264 0.000 3.130 184 V HA 0.724 4.843 4.120 -0.001 0.000 0.310 184 V C -0.490 175.769 176.094 0.275 0.000 1.158 184 V CA -0.851 61.557 62.300 0.180 0.000 1.029 184 V CB 1.699 33.577 31.823 0.092 0.000 1.057 184 V HN 0.886 nan 8.190 nan 0.000 0.436 185 S N 0.481 116.281 115.700 0.166 0.000 2.668 185 S HA 0.613 5.083 4.470 -0.001 0.000 0.277 185 S C 0.250 174.849 174.600 -0.002 0.000 1.170 185 S CA 0.243 58.463 58.200 0.034 0.000 0.994 185 S CB 1.639 64.790 63.200 -0.082 0.000 1.051 185 S HN 1.568 nan 8.310 nan 0.000 0.484 186 T N 0.092 114.632 114.554 -0.023 0.000 3.085 186 T HA 0.405 4.755 4.350 -0.001 0.000 0.264 186 T C 0.262 174.942 174.700 -0.034 0.000 1.019 186 T CA -0.185 61.903 62.100 -0.019 0.000 0.910 186 T CB 0.253 69.116 68.868 -0.009 0.000 1.059 186 T HN 0.468 nan 8.240 nan 0.000 0.542 187 S N 0.800 116.461 115.700 -0.066 0.000 2.706 187 S HA 0.461 4.930 4.470 -0.001 0.000 0.270 187 S C -0.530 174.000 174.600 -0.117 0.000 1.163 187 S CA -0.479 57.680 58.200 -0.069 0.000 1.042 187 S CB 1.166 64.335 63.200 -0.052 0.000 1.079 187 S HN 0.309 nan 8.310 nan 0.000 0.474 188 S N 3.142 118.791 115.700 -0.085 0.000 3.116 188 S HA 0.266 4.735 4.470 -0.001 0.000 0.367 188 S C 1.595 176.115 174.600 -0.133 0.000 1.202 188 S CA 1.497 59.643 58.200 -0.090 0.000 1.018 188 S CB -0.255 62.925 63.200 -0.033 0.000 0.726 188 S HN 1.837 nan 8.310 nan 0.000 0.506 189 G N 3.190 111.858 108.800 -0.220 0.000 2.284 189 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.247 189 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.247 189 G C 0.142 174.826 174.900 -0.361 0.000 1.012 189 G CA 0.128 45.116 45.100 -0.187 0.000 0.618 189 G HN 0.692 nan 8.290 nan 0.000 0.521 190 I N 1.524 121.846 120.570 -0.415 0.000 2.307 190 I HA 0.491 4.661 4.170 -0.001 0.000 0.289 190 I C 0.027 175.913 176.117 -0.385 0.000 1.021 190 I CA -0.984 60.151 61.300 -0.275 0.000 1.224 190 I CB 0.559 38.497 38.000 -0.102 0.000 1.376 190 I HN 0.047 nan 8.210 nan 0.000 0.470 191 Y N 3.660 124.038 120.300 0.130 0.000 2.488 191 Y HA 0.559 5.108 4.550 -0.000 0.000 0.325 191 Y C 0.555 176.566 175.900 0.184 0.000 1.204 191 Y CA -0.621 57.588 58.100 0.181 0.000 1.229 191 Y CB 1.644 40.239 38.460 0.225 0.000 1.274 191 Y HN 0.396 nan 8.280 nan 0.000 0.493 192 S N -0.006 115.927 115.700 0.387 0.000 2.549 192 S HA 0.341 4.810 4.470 -0.001 0.000 0.280 192 S C -1.939 172.897 174.600 0.394 0.000 1.109 192 S CA -0.816 57.579 58.200 0.325 0.000 0.905 192 S CB 1.338 64.673 63.200 0.225 0.000 1.081 192 S HN 0.518 nan 8.310 nan 0.000 0.477 193 Y N 1.285 121.741 120.300 0.261 0.000 2.334 193 Y HA 0.721 5.270 4.550 -0.000 0.000 0.328 193 Y C 0.356 176.455 175.900 0.332 0.000 1.130 193 Y CA 0.471 58.732 58.100 0.268 0.000 1.163 193 Y CB 0.875 39.462 38.460 0.212 0.000 1.207 193 Y HN 0.886 nan 8.280 nan 0.000 0.471 194 G N 1.828 110.492 108.800 -0.228 0.000 2.489 194 G HA2 0.480 4.439 3.960 -0.001 0.000 0.305 194 G HA3 0.480 4.439 3.960 -0.001 0.000 0.305 194 G C -1.151 173.684 174.900 -0.107 0.000 1.311 194 G CA -0.306 44.786 45.100 -0.014 0.000 0.813 194 G HN 1.066 nan 8.290 nan 0.000 0.480 195 G N -1.471 107.369 108.800 0.066 0.000 3.252 195 G HA2 0.552 4.511 3.960 -0.001 0.000 0.181 195 G HA3 0.552 4.511 3.960 -0.001 0.000 0.181 195 G C 0.781 175.778 174.900 0.162 0.000 1.187 195 G CA 0.300 45.469 45.100 0.115 0.000 0.886 195 G HN 1.209 nan 8.290 nan 0.000 0.615 196 F N 0.537 120.473 119.950 -0.024 0.000 2.699 196 F HA 0.166 4.692 4.527 -0.000 0.000 0.298 196 F C 1.792 177.579 175.800 -0.021 0.000 1.154 196 F CA 0.993 58.980 58.000 -0.021 0.000 1.457 196 F CB 0.051 39.041 39.000 -0.017 0.000 1.106 196 F HN 0.266 nan 8.300 nan 0.000 0.585 197 E N 1.810 121.731 120.200 -0.465 0.000 2.418 197 E HA 0.061 4.411 4.350 -0.001 0.000 0.197 197 E C 0.365 176.805 176.600 -0.266 0.000 1.026 197 E CA 0.485 56.569 56.400 -0.526 0.000 0.862 197 E CB -0.349 29.143 29.700 -0.347 0.000 0.799 197 E HN 0.487 nan 8.360 nan 0.000 0.518 198 L N 1.126 122.258 121.223 -0.150 0.000 2.334 198 L HA 0.308 4.648 4.340 -0.001 0.000 0.275 198 L C 0.271 177.096 176.870 -0.076 0.000 1.036 198 L CA -1.379 53.409 54.840 -0.087 0.000 0.807 198 L CB 1.080 43.119 42.059 -0.033 0.000 1.231 198 L HN -0.069 nan 8.230 nan 0.000 0.438 199 Q N 1.304 121.062 119.800 -0.069 0.000 2.315 199 Q HA -0.011 4.329 4.340 -0.001 0.000 0.289 199 Q C -0.015 175.938 176.000 -0.079 0.000 1.044 199 Q CA 0.526 56.289 55.803 -0.067 0.000 0.920 199 Q CB 0.763 29.466 28.738 -0.059 0.000 1.214 199 Q HN 0.569 nan 8.270 nan 0.000 0.392 200 T N 5.075 119.577 114.554 -0.088 0.000 2.902 200 T HA 0.153 4.503 4.350 -0.001 0.000 0.301 200 T C -1.800 172.782 174.700 -0.196 0.000 1.012 200 T CA -1.202 60.814 62.100 -0.141 0.000 1.151 200 T CB 0.431 69.227 68.868 -0.119 0.000 0.946 200 T HN 0.585 nan 8.240 nan 0.000 0.542 201 P HA 0.192 nan 4.420 nan 0.000 0.220 201 P C 0.984 178.072 177.300 -0.353 0.000 1.154 201 P CA 0.062 62.953 63.100 -0.347 0.000 0.830 201 P CB -0.292 31.078 31.700 -0.549 0.000 0.803 202 G N 1.185 109.691 108.800 -0.490 0.000 2.846 202 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.257 202 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.257 202 G C -1.393 173.409 174.900 -0.164 0.000 1.253 202 G CA -0.416 44.488 45.100 -0.327 0.000 0.918 202 G HN 0.091 nan 8.290 nan 0.000 0.597 203 P HA 0.017 nan 4.420 nan 0.000 0.203 203 P C 1.650 178.918 177.300 -0.055 0.000 0.968 203 P CA 1.541 64.603 63.100 -0.063 0.000 0.904 203 P CB -0.316 31.357 31.700 -0.045 0.000 0.646 204 G N -1.200 107.573 108.800 -0.044 0.000 3.348 204 G HA2 0.087 4.046 3.960 -0.001 0.000 0.180 204 G HA3 0.087 4.046 3.960 -0.001 0.000 0.180 204 G C 0.153 175.033 174.900 -0.034 0.000 1.915 204 G CA -0.021 45.060 45.100 -0.033 0.000 0.937 204 G HN 0.530 nan 8.290 nan 0.000 0.564 205 N N -0.735 117.953 118.700 -0.021 0.000 2.328 205 N HA 0.407 5.146 4.740 -0.001 0.000 0.277 205 N C 0.792 176.296 175.510 -0.010 0.000 1.286 205 N CA -0.102 52.940 53.050 -0.013 0.000 0.949 205 N CB 0.185 38.671 38.487 -0.001 0.000 1.136 205 N HN 1.041 nan 8.380 nan 0.000 0.550 206 G N -0.421 108.383 108.800 0.007 0.000 2.692 206 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.248 206 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.248 206 G C -1.013 173.894 174.900 0.011 0.000 1.340 206 G CA 0.490 45.603 45.100 0.023 0.000 0.896 206 G HN 0.970 nan 8.290 nan 0.000 0.570 207 D N -1.402 119.016 120.400 0.031 0.000 2.654 207 D HA 0.691 5.330 4.640 -0.001 0.000 0.255 207 D C -0.189 176.108 176.300 -0.004 0.000 1.101 207 D CA -0.366 53.643 54.000 0.016 0.000 1.116 207 D CB 1.281 42.127 40.800 0.077 0.000 1.348 207 D HN 0.454 nan 8.370 nan 0.000 0.609 208 Q N -0.367 119.418 119.800 -0.025 0.000 2.456 208 Q HA 0.392 4.732 4.340 -0.001 0.000 0.284 208 Q C -1.300 174.768 176.000 0.114 0.000 1.061 208 Q CA -0.812 54.962 55.803 -0.047 0.000 0.799 208 Q CB 2.387 30.977 28.738 -0.247 0.000 1.445 208 Q HN 0.629 nan 8.270 nan 0.000 0.411 209 Y N -2.413 117.962 120.300 0.126 0.000 2.492 209 Y HA 0.601 5.151 4.550 -0.000 0.000 0.346 209 Y C 0.170 176.167 175.900 0.162 0.000 0.997 209 Y CA -0.896 57.265 58.100 0.102 0.000 1.025 209 Y CB 1.408 39.861 38.460 -0.011 0.000 1.263 209 Y HN 0.529 nan 8.280 nan 0.000 0.454 210 S N 1.671 117.532 115.700 0.269 0.000 2.603 210 S HA 0.495 4.964 4.470 -0.001 0.000 0.232 210 S C -0.151 174.522 174.600 0.121 0.000 1.016 210 S CA -0.172 58.076 58.200 0.080 0.000 0.976 210 S CB 0.044 63.228 63.200 -0.026 0.000 0.921 210 S HN 0.694 nan 8.310 nan 0.000 0.516 211 M N 1.104 120.840 119.600 0.226 0.000 2.575 211 M HA 0.574 5.053 4.480 -0.001 0.000 0.284 211 M C -1.856 174.515 176.300 0.119 0.000 1.253 211 M CA -0.636 54.752 55.300 0.147 0.000 0.861 211 M CB 2.854 35.536 32.600 0.136 0.000 1.733 211 M HN -0.120 nan 8.290 nan 0.000 0.462 212 V N 2.970 122.918 119.914 0.057 0.000 2.482 212 V HA 0.435 4.554 4.120 -0.001 0.000 0.295 212 V C -0.306 175.795 176.094 0.013 0.000 1.026 212 V CA -0.789 61.513 62.300 0.004 0.000 0.856 212 V CB 1.855 33.685 31.823 0.012 0.000 1.001 212 V HN 0.696 nan 8.190 nan 0.000 0.424 213 L N 5.181 126.417 121.223 0.022 0.000 2.483 213 L HA 0.255 4.595 4.340 -0.001 0.000 0.276 213 L C 1.824 178.709 176.870 0.026 0.000 1.213 213 L CA 0.065 54.920 54.840 0.026 0.000 0.843 213 L CB 0.523 42.607 42.059 0.042 0.000 1.107 213 L HN 0.764 nan 8.230 nan 0.000 0.487 214 I N -0.719 119.852 120.570 0.002 0.000 2.761 214 I HA 0.092 4.261 4.170 -0.001 0.000 0.261 214 I C 1.140 177.324 176.117 0.111 0.000 1.198 214 I CA 0.374 61.708 61.300 0.057 0.000 1.482 214 I CB -0.534 37.454 38.000 -0.020 0.000 1.100 214 I HN 0.575 nan 8.210 nan 0.000 0.445 215 G N 1.156 109.996 108.800 0.067 0.000 2.406 215 G HA2 0.382 4.342 3.960 -0.001 0.000 0.251 215 G HA3 0.382 4.342 3.960 -0.001 0.000 0.251 215 G C 0.708 175.658 174.900 0.083 0.000 1.271 215 G CA 0.236 45.373 45.100 0.060 0.000 0.859 215 G HN 0.937 nan 8.290 nan 0.000 0.540 216 A N 0.789 123.651 122.820 0.070 0.000 2.914 216 A HA 0.115 4.434 4.320 -0.001 0.000 0.280 216 A C 0.855 178.524 177.584 0.141 0.000 1.447 216 A CA 1.219 53.365 52.037 0.181 0.000 0.759 216 A CB -1.900 17.277 19.000 0.295 0.000 1.034 216 A HN 2.512 nan 8.150 nan 0.000 0.529 217 S N -1.495 114.195 115.700 -0.016 0.000 2.579 217 S HA 0.898 5.367 4.470 -0.001 0.000 0.272 217 S C -0.732 173.781 174.600 -0.146 0.000 1.141 217 S CA -0.796 57.392 58.200 -0.021 0.000 0.843 217 S CB 1.543 64.821 63.200 0.130 0.000 1.122 217 S HN 1.036 nan 8.310 nan 0.000 0.468 218 F N 2.215 122.144 119.950 -0.036 0.000 2.458 218 F HA 0.815 5.342 4.527 -0.001 0.000 0.336 218 F C -0.264 175.555 175.800 0.032 0.000 1.114 218 F CA -0.586 57.293 58.000 -0.202 0.000 0.987 218 F CB 1.806 40.668 39.000 -0.231 0.000 1.130 218 F HN 0.764 nan 8.300 nan 0.000 0.458 219 F N 0.577 120.542 119.950 0.026 0.000 2.713 219 F HA 0.418 4.945 4.527 -0.000 0.000 0.311 219 F C -1.124 174.839 175.800 0.272 0.000 1.141 219 F CA -1.456 56.712 58.000 0.280 0.000 0.939 219 F CB 0.820 39.980 39.000 0.266 0.000 1.325 219 F HN 0.269 nan 8.300 nan 0.000 0.453 220 N N 1.201 120.421 118.700 0.867 0.000 2.483 220 N HA 0.039 4.779 4.740 -0.001 0.000 0.264 220 N C 1.109 176.851 175.510 0.386 0.000 1.197 220 N CA 0.907 54.279 53.050 0.536 0.000 0.927 220 N CB 1.597 40.250 38.487 0.278 0.000 1.065 220 N HN 0.859 nan 8.380 nan 0.000 0.461 221 S N 3.739 119.538 115.700 0.165 0.000 2.419 221 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 221 S C 1.427 176.118 174.600 0.151 0.000 1.016 221 S CA 0.883 59.164 58.200 0.135 0.000 0.974 221 S CB -0.014 63.215 63.200 0.049 0.000 0.786 221 S HN 0.600 nan 8.310 nan 0.000 0.492 222 K N 0.144 120.577 120.400 0.056 0.000 2.152 222 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 222 K C 1.565 178.172 176.600 0.012 0.000 1.048 222 K CA 1.485 57.757 56.287 -0.026 0.000 0.933 222 K CB -0.405 32.004 32.500 -0.152 0.000 0.721 222 K HN 0.406 nan 8.250 nan 0.000 0.447 223 Y N 0.918 121.312 120.300 0.156 0.000 2.403 223 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 223 Y C 1.770 177.770 175.900 0.166 0.000 1.143 223 Y CA 0.716 58.889 58.100 0.121 0.000 1.257 223 Y CB -0.288 38.234 38.460 0.103 0.000 0.984 223 Y HN 0.018 nan 8.280 nan 0.000 0.550 224 L N -0.796 120.634 121.223 0.346 0.000 2.131 224 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 224 L C 2.072 179.087 176.870 0.241 0.000 1.087 224 L CA 1.151 56.162 54.840 0.285 0.000 0.767 224 L CB -0.365 41.837 42.059 0.237 0.000 0.917 224 L HN 0.204 nan 8.230 nan 0.000 0.441 225 E N 0.123 120.426 120.200 0.172 0.000 2.072 225 E HA -0.220 4.129 4.350 -0.001 0.000 0.190 225 E C 2.078 178.761 176.600 0.137 0.000 0.982 225 E CA 0.791 57.262 56.400 0.119 0.000 0.803 225 E CB -0.082 29.661 29.700 0.072 0.000 0.755 225 E HN 0.210 nan 8.360 nan 0.000 0.453 226 L N 0.755 122.077 121.223 0.165 0.000 2.131 226 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 226 L C 2.022 179.023 176.870 0.219 0.000 1.092 226 L CA 1.346 56.291 54.840 0.174 0.000 0.759 226 L CB -0.458 41.717 42.059 0.193 0.000 0.903 226 L HN 0.047 nan 8.230 nan 0.000 0.435 227 F N 0.235 120.268 119.950 0.138 0.000 2.102 227 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 227 F C 2.353 178.286 175.800 0.221 0.000 1.105 227 F CA 1.664 59.750 58.000 0.144 0.000 1.239 227 F CB -0.469 38.600 39.000 0.115 0.000 0.991 227 F HN 0.197 nan 8.300 nan 0.000 0.474 228 Q N 0.789 120.621 119.800 0.053 0.000 2.308 228 Q HA -0.205 4.135 4.340 -0.001 0.000 0.209 228 Q C 1.696 177.702 176.000 0.010 0.000 0.985 228 Q CA 1.554 57.322 55.803 -0.059 0.000 0.881 228 Q CB -0.699 28.030 28.738 -0.015 0.000 0.917 228 Q HN 0.519 nan 8.270 nan 0.000 0.443 229 K N 0.314 120.733 120.400 0.031 0.000 2.417 229 K HA 0.062 4.382 4.320 -0.001 0.000 0.196 229 K C 0.297 176.900 176.600 0.006 0.000 1.023 229 K CA -0.114 56.199 56.287 0.043 0.000 1.122 229 K CB 0.433 32.965 32.500 0.053 0.000 0.850 229 K HN 0.136 nan 8.250 nan 0.000 0.521 230 Q N 0.945 120.673 119.800 -0.120 0.000 2.354 230 Q HA 0.183 4.523 4.340 -0.001 0.000 0.244 230 Q C -2.369 173.398 176.000 -0.389 0.000 0.969 230 Q CA -2.256 53.395 55.803 -0.253 0.000 0.885 230 Q CB -0.083 28.417 28.738 -0.397 0.000 1.241 230 Q HN -0.045 nan 8.270 nan 0.000 0.461 231 P HA -0.091 nan 4.420 nan 0.000 0.266 231 P C 0.027 177.124 177.300 -0.339 0.000 1.186 231 P CA 0.497 63.446 63.100 -0.251 0.000 0.767 231 P CB 0.499 32.048 31.700 -0.251 0.000 0.820 232 A N 3.776 126.511 122.820 -0.141 0.000 1.948 232 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 232 A C 2.150 179.665 177.584 -0.115 0.000 1.177 232 A CA 2.283 54.294 52.037 -0.042 0.000 0.636 232 A CB -1.642 17.355 19.000 -0.005 0.000 0.815 232 A HN 0.578 nan 8.150 nan 0.000 0.449 233 A N -0.689 122.031 122.820 -0.167 0.000 1.978 233 A HA -0.027 4.293 4.320 -0.001 0.000 0.220 233 A C 2.224 179.684 177.584 -0.206 0.000 1.170 233 A CA 1.909 53.844 52.037 -0.169 0.000 0.636 233 A CB -0.815 18.067 19.000 -0.196 0.000 0.810 233 A HN 0.422 nan 8.150 nan 0.000 0.448 234 V N -0.477 119.246 119.914 -0.319 0.000 2.323 234 V HA -0.207 3.913 4.120 -0.001 0.000 0.244 234 V C 2.426 178.427 176.094 -0.156 0.000 1.041 234 V CA 1.952 64.076 62.300 -0.293 0.000 1.025 234 V CB -1.057 30.538 31.823 -0.381 0.000 0.656 234 V HN 0.652 nan 8.190 nan 0.000 0.451 235 H N 0.656 119.659 119.070 -0.112 0.000 2.352 235 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 235 H C 2.393 177.712 175.328 -0.014 0.000 1.097 235 H CA 1.813 57.821 56.048 -0.067 0.000 1.311 235 H CB -0.703 28.982 29.762 -0.128 0.000 1.377 235 H HN 0.457 nan 8.280 nan 0.000 0.504 236 A N 1.085 123.949 122.820 0.075 0.000 1.902 236 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 236 A C 2.578 180.181 177.584 0.031 0.000 1.181 236 A CA 1.381 53.441 52.037 0.039 0.000 0.623 236 A CB -0.819 18.184 19.000 0.005 0.000 0.818 236 A HN 0.292 nan 8.150 nan 0.000 0.443 237 L N 0.038 121.262 121.223 0.002 0.000 2.012 237 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 237 L C 2.107 179.002 176.870 0.042 0.000 1.073 237 L CA 1.807 56.650 54.840 0.004 0.000 0.748 237 L CB -0.427 41.591 42.059 -0.067 0.000 0.891 237 L HN 0.347 nan 8.230 nan 0.000 0.431 238 I N -0.117 120.493 120.570 0.066 0.000 2.286 238 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 238 I C 2.085 178.250 176.117 0.080 0.000 1.115 238 I CA 1.320 62.676 61.300 0.093 0.000 1.392 238 I CB -1.602 36.519 38.000 0.202 0.000 1.065 238 I HN 0.359 nan 8.210 nan 0.000 0.418 239 D N 0.929 121.379 120.400 0.083 0.000 2.224 239 D HA -0.104 4.536 4.640 -0.001 0.000 0.205 239 D C 2.249 178.571 176.300 0.036 0.000 0.965 239 D CA 1.403 55.438 54.000 0.058 0.000 0.852 239 D CB 0.132 40.964 40.800 0.053 0.000 0.947 239 D HN 0.550 nan 8.370 nan 0.000 0.494 240 E N 1.019 121.242 120.200 0.038 0.000 2.051 240 E HA -0.049 4.301 4.350 -0.001 0.000 0.189 240 E C 1.408 178.017 176.600 0.015 0.000 0.979 240 E CA 1.063 57.479 56.400 0.026 0.000 0.803 240 E CB -1.015 28.709 29.700 0.041 0.000 0.761 240 E HN 0.376 nan 8.360 nan 0.000 0.451 241 T N -2.867 111.710 114.554 0.038 0.000 2.869 241 T HA 0.484 4.834 4.350 -0.001 0.000 0.295 241 T C 1.343 176.043 174.700 -0.000 0.000 0.987 241 T CA 0.462 62.573 62.100 0.018 0.000 1.109 241 T CB 1.323 70.241 68.868 0.083 0.000 0.932 241 T HN 0.626 nan 8.240 nan 0.000 0.518 242 Q N 4.282 124.060 119.800 -0.036 0.000 1.554 242 Q HA -0.249 4.091 4.340 -0.001 0.000 0.499 242 Q C 1.743 177.758 176.000 0.026 0.000 1.014 242 Q CA 2.891 58.688 55.803 -0.011 0.000 0.872 242 Q CB -1.737 26.980 28.738 -0.036 0.000 0.949 242 Q HN 1.025 nan 8.270 nan 0.000 0.377 243 N N -1.611 117.121 118.700 0.054 0.000 2.024 243 N HA 0.111 4.851 4.740 -0.001 0.000 0.207 243 N C 1.336 176.832 175.510 -0.025 0.000 1.076 243 N CA 0.965 54.022 53.050 0.012 0.000 1.022 243 N CB -0.751 37.734 38.487 -0.004 0.000 1.266 243 N HN 1.132 nan 8.380 nan 0.000 0.508 244 c N -1.304 117.256 118.600 -0.066 0.000 5.004 244 c HA -0.155 4.414 4.570 -0.001 0.000 0.279 244 c C 1.395 175.425 174.090 -0.099 0.000 1.815 244 c CA 1.019 57.294 56.329 -0.090 0.000 1.785 244 c CB -2.619 39.861 42.510 -0.051 0.000 2.284 244 c HN 0.891 nan 8.230 nan 0.000 0.590 245 D N 0.886 121.222 120.400 -0.106 0.000 2.178 245 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 245 D C 1.313 177.498 176.300 -0.193 0.000 0.980 245 D CA 1.594 55.484 54.000 -0.183 0.000 0.842 245 D CB -0.394 40.271 40.800 -0.225 0.000 0.948 245 D HN 0.520 nan 8.370 nan 0.000 0.472 246 D N 0.389 120.705 120.400 -0.140 0.000 2.106 246 D HA -0.140 4.500 4.640 -0.001 0.000 0.191 246 D C 2.154 178.409 176.300 -0.076 0.000 0.997 246 D CA 0.905 54.838 54.000 -0.112 0.000 0.834 246 D CB -0.056 40.701 40.800 -0.072 0.000 0.956 246 D HN 0.167 nan 8.370 nan 0.000 0.448 247 I N 1.310 121.843 120.570 -0.063 0.000 2.127 247 I HA -0.231 3.938 4.170 -0.001 0.000 0.241 247 I C 2.624 178.748 176.117 0.012 0.000 1.075 247 I CA 0.873 62.172 61.300 -0.001 0.000 1.334 247 I CB -1.650 36.300 38.000 -0.084 0.000 1.040 247 I HN -0.111 nan 8.210 nan 0.000 0.405 248 A N 0.776 123.556 122.820 -0.068 0.000 1.883 248 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 248 A C 2.376 179.976 177.584 0.027 0.000 1.186 248 A CA 1.829 53.868 52.037 0.003 0.000 0.624 248 A CB -0.573 18.456 19.000 0.049 0.000 0.822 248 A HN 0.282 nan 8.150 nan 0.000 0.444 249 M N 0.117 119.642 119.600 -0.126 0.000 2.080 249 M HA -0.140 4.339 4.480 -0.001 0.000 0.260 249 M C 1.880 178.076 176.300 -0.173 0.000 1.068 249 M CA 1.418 56.591 55.300 -0.212 0.000 1.109 249 M CB -1.606 30.773 32.600 -0.369 0.000 1.342 249 M HN 0.492 nan 8.290 nan 0.000 0.405 250 N N -0.524 118.120 118.700 -0.094 0.000 2.166 250 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 250 N C 1.740 177.214 175.510 -0.061 0.000 1.019 250 N CA 1.232 54.235 53.050 -0.078 0.000 0.856 250 N CB -0.224 38.258 38.487 -0.008 0.000 0.993 250 N HN 0.188 nan 8.380 nan 0.000 0.426 251 F N 1.839 121.683 119.950 -0.177 0.000 2.075 251 F HA -0.090 4.437 4.527 -0.001 0.000 0.297 251 F C 2.487 178.123 175.800 -0.272 0.000 1.113 251 F CA 0.703 58.566 58.000 -0.229 0.000 1.218 251 F CB -0.794 38.100 39.000 -0.178 0.000 0.984 251 F HN -0.030 nan 8.300 nan 0.000 0.472 252 L N -0.518 120.713 121.223 0.012 0.000 2.012 252 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 252 L C 2.201 179.010 176.870 -0.102 0.000 1.073 252 L CA 1.393 56.214 54.840 -0.032 0.000 0.748 252 L CB -0.492 41.609 42.059 0.071 0.000 0.891 252 L HN -0.033 nan 8.230 nan 0.000 0.431 253 V N -0.652 119.105 119.914 -0.261 0.000 2.295 253 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 253 V C 2.643 178.661 176.094 -0.126 0.000 1.049 253 V CA 2.369 64.439 62.300 -0.382 0.000 1.024 253 V CB -0.932 30.534 31.823 -0.595 0.000 0.648 253 V HN 0.602 nan 8.190 nan 0.000 0.447 254 T N -0.539 113.921 114.554 -0.157 0.000 2.821 254 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 254 T C 2.069 176.700 174.700 -0.116 0.000 1.046 254 T CA 1.432 63.449 62.100 -0.138 0.000 1.139 254 T CB -0.178 68.557 68.868 -0.222 0.000 0.871 254 T HN 0.439 nan 8.240 nan 0.000 0.454 255 R N -0.213 120.198 120.500 -0.147 0.000 2.105 255 R HA -0.099 4.240 4.340 -0.001 0.000 0.239 255 R C 2.501 178.787 176.300 -0.023 0.000 1.135 255 R CA 1.524 57.546 56.100 -0.130 0.000 0.967 255 R CB -0.528 29.655 30.300 -0.194 0.000 0.861 255 R HN 0.533 nan 8.270 nan 0.000 0.442 256 H N 0.431 119.484 119.070 -0.029 0.000 2.428 256 H HA -0.033 4.523 4.556 -0.001 0.000 0.296 256 H C 1.521 176.881 175.328 0.054 0.000 1.062 256 H CA 1.849 57.929 56.048 0.052 0.000 1.350 256 H CB 0.451 30.320 29.762 0.178 0.000 1.403 256 H HN 0.301 nan 8.280 nan 0.000 0.533 257 T N -4.133 110.498 114.554 0.128 0.000 2.990 257 T HA 0.236 4.586 4.350 -0.001 0.000 0.249 257 T C 1.618 176.316 174.700 -0.003 0.000 1.039 257 T CA 0.764 62.913 62.100 0.081 0.000 1.036 257 T CB 0.195 69.161 68.868 0.163 0.000 0.994 257 T HN 0.404 nan 8.240 nan 0.000 0.489 258 G N 1.539 110.320 108.800 -0.033 0.000 2.148 258 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 258 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 258 G C -0.060 174.813 174.900 -0.045 0.000 0.981 258 G CA 0.552 45.620 45.100 -0.053 0.000 0.670 258 G HN 0.712 nan 8.290 nan 0.000 0.528 259 K N -0.227 120.154 120.400 -0.032 0.000 2.346 259 K HA 0.543 4.863 4.320 -0.001 0.000 0.238 259 K C -2.826 173.743 176.600 -0.052 0.000 1.039 259 K CA -2.457 53.812 56.287 -0.029 0.000 0.861 259 K CB 1.791 34.295 32.500 0.007 0.000 1.278 259 K HN -0.133 nan 8.250 nan 0.000 0.460 260 P HA -0.087 nan 4.420 nan 0.000 0.265 260 P C 0.428 177.707 177.300 -0.034 0.000 1.193 260 P CA 0.381 63.442 63.100 -0.065 0.000 0.765 260 P CB 0.597 32.260 31.700 -0.061 0.000 0.823 261 S N 2.034 117.701 115.700 -0.055 0.000 2.400 261 S HA -0.031 4.439 4.470 -0.001 0.000 0.232 261 S C 1.028 175.627 174.600 -0.000 0.000 1.025 261 S CA 1.058 59.221 58.200 -0.060 0.000 0.993 261 S CB -0.765 62.373 63.200 -0.104 0.000 0.808 261 S HN 0.607 nan 8.310 nan 0.000 0.478 262 G N -0.326 108.516 108.800 0.071 0.000 2.727 262 G HA2 0.689 4.649 3.960 -0.001 0.000 0.289 262 G HA3 0.689 4.649 3.960 -0.001 0.000 0.289 262 G C -1.670 173.339 174.900 0.181 0.000 1.418 262 G CA -1.070 44.095 45.100 0.109 0.000 0.818 262 G HN 0.288 nan 8.290 nan 0.000 0.486 263 I N 0.457 121.097 120.570 0.116 0.000 2.499 263 I HA 0.284 4.454 4.170 -0.001 0.000 0.288 263 I C -1.211 174.948 176.117 0.071 0.000 1.048 263 I CA -0.631 60.740 61.300 0.118 0.000 1.062 263 I CB 2.329 40.256 38.000 -0.122 0.000 1.238 263 I HN 0.409 nan 8.210 nan 0.000 0.426 264 F N 8.102 127.958 119.950 -0.157 0.000 2.472 264 F HA 0.408 4.935 4.527 -0.001 0.000 0.364 264 F C -0.475 175.282 175.800 -0.073 0.000 1.090 264 F CA -0.375 57.455 58.000 -0.284 0.000 1.188 264 F CB 0.760 39.398 39.000 -0.605 0.000 1.105 264 F HN 0.063 nan 8.300 nan 0.000 0.536 265 V N 7.451 127.102 119.914 -0.439 0.000 2.370 265 V HA 0.204 4.324 4.120 -0.001 0.000 0.283 265 V C -0.020 175.757 176.094 -0.528 0.000 1.023 265 V CA -1.200 60.883 62.300 -0.363 0.000 0.857 265 V CB 1.332 33.080 31.823 -0.126 0.000 0.985 265 V HN 0.678 nan 8.190 nan 0.000 0.443 266 K N 7.957 127.999 120.400 -0.597 0.000 2.402 266 K HA 0.203 4.523 4.320 -0.001 0.000 0.285 266 K C -2.172 174.475 176.600 0.078 0.000 1.054 266 K CA -1.144 54.913 56.287 -0.382 0.000 1.001 266 K CB 0.713 33.079 32.500 -0.222 0.000 0.946 266 K HN 0.425 nan 8.250 nan 0.000 0.473 267 P HA -0.002 nan 4.420 nan 0.000 0.275 267 P C 0.233 177.546 177.300 0.022 0.000 1.227 267 P CA -0.312 62.816 63.100 0.046 0.000 0.781 267 P CB 0.915 32.526 31.700 -0.149 0.000 0.906 268 I N 1.472 122.060 120.570 0.029 0.000 2.628 268 I HA 0.037 4.207 4.170 -0.001 0.000 0.255 268 I C 0.888 177.002 176.117 -0.005 0.000 1.119 268 I CA 1.325 62.638 61.300 0.022 0.000 1.448 268 I CB -0.984 37.067 38.000 0.085 0.000 1.133 268 I HN 0.422 nan 8.210 nan 0.000 0.438 269 N N 1.164 119.857 118.700 -0.012 0.000 2.707 269 N HA 0.255 4.994 4.740 -0.001 0.000 0.249 269 N C -1.145 174.320 175.510 -0.075 0.000 1.299 269 N CA -0.044 52.990 53.050 -0.026 0.000 0.769 269 N CB 0.794 39.292 38.487 0.017 0.000 1.236 269 N HN 0.035 nan 8.380 nan 0.000 0.524 270 M N 3.032 122.572 119.600 -0.099 0.000 2.253 270 M HA 0.608 5.088 4.480 -0.001 0.000 0.314 270 M C -1.643 174.621 176.300 -0.061 0.000 1.019 270 M CA -0.593 54.638 55.300 -0.116 0.000 0.932 270 M CB 1.487 33.974 32.600 -0.188 0.000 1.606 270 M HN -0.010 nan 8.290 nan 0.000 0.430 271 V N 3.935 123.817 119.914 -0.054 0.000 2.823 271 V HA 0.474 4.593 4.120 -0.001 0.000 0.312 271 V C -0.862 175.223 176.094 -0.014 0.000 1.072 271 V CA -0.856 61.424 62.300 -0.034 0.000 0.937 271 V CB 2.336 34.130 31.823 -0.048 0.000 1.013 271 V HN 0.867 nan 8.190 nan 0.000 0.430 272 N N 2.795 121.495 118.700 0.001 0.000 2.609 272 N HA 0.554 5.294 4.740 -0.001 0.000 0.234 272 N C -0.378 175.139 175.510 0.011 0.000 1.001 272 N CA -0.268 52.791 53.050 0.015 0.000 0.926 272 N CB 0.513 39.016 38.487 0.026 0.000 1.130 272 N HN 0.595 nan 8.380 nan 0.000 0.510 288 E N 2.239 122.301 120.200 -0.230 0.000 2.223 288 E HA 0.227 4.577 4.350 -0.001 0.000 0.282 288 E C -0.793 175.645 176.600 -0.270 0.000 1.046 288 E CA -0.368 55.846 56.400 -0.311 0.000 0.857 288 E CB 0.451 29.900 29.700 -0.418 0.000 1.055 288 E HN 0.554 nan 8.360 nan 0.000 0.409 289 H N 4.625 123.617 119.070 -0.130 0.000 2.820 289 H HA 0.042 4.597 4.556 -0.001 0.000 0.248 289 H C 0.588 175.881 175.328 -0.057 0.000 1.714 289 H CA -0.294 55.734 56.048 -0.032 0.000 1.334 289 H CB -0.315 29.414 29.762 -0.054 0.000 1.693 289 H HN 0.627 nan 8.280 nan 0.000 0.548 290 F N 0.785 120.802 119.950 0.112 0.000 2.063 290 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 290 F C 2.426 178.303 175.800 0.129 0.000 1.109 290 F CA 1.228 59.327 58.000 0.165 0.000 1.212 290 F CB -0.179 38.963 39.000 0.237 0.000 0.973 290 F HN 0.403 nan 8.300 nan 0.000 0.480 291 L N -0.391 121.017 121.223 0.308 0.000 2.017 291 L HA -0.280 4.059 4.340 -0.001 0.000 0.208 291 L C 2.481 179.440 176.870 0.148 0.000 1.073 291 L CA 1.550 56.511 54.840 0.203 0.000 0.745 291 L CB -0.478 41.663 42.059 0.137 0.000 0.894 291 L HN 0.254 nan 8.230 nan 0.000 0.432 292 Q N -0.716 119.139 119.800 0.093 0.000 2.170 292 Q HA -0.220 4.120 4.340 -0.001 0.000 0.203 292 Q C 2.227 178.276 176.000 0.082 0.000 0.976 292 Q CA 1.386 57.228 55.803 0.066 0.000 0.858 292 Q CB 0.032 28.764 28.738 -0.010 0.000 0.907 292 Q HN 0.495 nan 8.270 nan 0.000 0.433 293 R N -0.493 119.965 120.500 -0.071 0.000 2.115 293 R HA -0.013 4.327 4.340 -0.001 0.000 0.226 293 R C 2.372 178.645 176.300 -0.044 0.000 1.100 293 R CA 1.028 56.975 56.100 -0.255 0.000 0.980 293 R CB -0.014 29.719 30.300 -0.945 0.000 0.875 293 R HN 0.081 nan 8.270 nan 0.000 0.445 294 S N 0.557 116.330 115.700 0.121 0.000 2.368 294 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 294 S C 1.607 176.319 174.600 0.187 0.000 1.029 294 S CA 1.143 59.481 58.200 0.231 0.000 0.988 294 S CB -0.358 63.002 63.200 0.266 0.000 0.838 294 S HN 0.403 nan 8.310 nan 0.000 0.462 295 Y N 1.678 122.008 120.300 0.050 0.000 2.128 295 Y HA -0.268 4.281 4.550 -0.001 0.000 0.284 295 Y C 2.485 178.380 175.900 -0.008 0.000 1.154 295 Y CA 1.197 59.311 58.100 0.024 0.000 1.149 295 Y CB -0.888 37.572 38.460 0.001 0.000 0.976 295 Y HN 0.262 nan 8.280 nan 0.000 0.505 296 c N 0.481 119.037 118.600 -0.074 0.000 2.425 296 c HA -0.167 4.403 4.570 -0.001 0.000 0.277 296 c C 2.784 176.719 174.090 -0.257 0.000 1.280 296 c CA 1.174 57.369 56.329 -0.223 0.000 1.744 296 c CB -1.425 41.016 42.510 -0.114 0.000 1.989 296 c HN 0.651 nan 8.230 nan 0.000 0.491 297 I N 1.480 121.982 120.570 -0.113 0.000 2.163 297 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 297 I C 2.295 178.393 176.117 -0.032 0.000 1.085 297 I CA 1.540 62.812 61.300 -0.047 0.000 1.347 297 I CB -0.614 37.480 38.000 0.157 0.000 1.044 297 I HN 0.461 nan 8.210 nan 0.000 0.408 298 N N 0.718 119.425 118.700 0.011 0.000 2.120 298 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 298 N C 1.846 177.292 175.510 -0.107 0.000 1.024 298 N CA 1.063 54.136 53.050 0.038 0.000 0.852 298 N CB -0.206 38.308 38.487 0.046 0.000 1.003 298 N HN 0.263 nan 8.380 nan 0.000 0.424 299 K N 1.472 121.694 120.400 -0.296 0.000 2.032 299 K HA -0.009 4.310 4.320 -0.001 0.000 0.209 299 K C 2.192 178.633 176.600 -0.265 0.000 1.048 299 K CA 0.633 56.715 56.287 -0.340 0.000 0.927 299 K CB -0.671 31.511 32.500 -0.530 0.000 0.712 299 K HN 0.235 nan 8.250 nan 0.000 0.441 300 L N 0.576 121.596 121.223 -0.338 0.000 2.275 300 L HA -0.123 4.217 4.340 -0.001 0.000 0.215 300 L C 2.281 179.105 176.870 -0.077 0.000 1.119 300 L CA 0.352 54.955 54.840 -0.395 0.000 0.790 300 L CB -0.254 41.230 42.059 -0.958 0.000 0.919 300 L HN -0.109 nan 8.230 nan 0.000 0.443 301 V N -0.150 119.782 119.914 0.029 0.000 2.453 301 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 301 V C 2.142 178.306 176.094 0.117 0.000 1.048 301 V CA 1.489 63.910 62.300 0.201 0.000 1.049 301 V CB -0.488 31.465 31.823 0.215 0.000 0.672 301 V HN 0.469 nan 8.190 nan 0.000 0.457 302 N N 0.372 119.086 118.700 0.022 0.000 2.106 302 N HA -0.043 4.697 4.740 -0.001 0.000 0.188 302 N C 1.760 177.241 175.510 -0.047 0.000 1.029 302 N CA 1.520 54.564 53.050 -0.011 0.000 0.848 302 N CB -0.326 38.131 38.487 -0.051 0.000 1.007 302 N HN 0.395 nan 8.380 nan 0.000 0.423 303 I N -0.414 120.077 120.570 -0.132 0.000 2.226 303 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 303 I C 1.243 177.214 176.117 -0.244 0.000 1.100 303 I CA 1.241 62.392 61.300 -0.248 0.000 1.374 303 I CB -0.240 37.502 38.000 -0.431 0.000 1.057 303 I HN 0.123 nan 8.210 nan 0.000 0.413 304 Y N 0.030 120.327 120.300 -0.005 0.000 2.511 304 Y HA 0.007 4.557 4.550 -0.001 0.000 0.279 304 Y C 0.526 176.445 175.900 0.030 0.000 1.157 304 Y CA -0.079 58.040 58.100 0.031 0.000 1.300 304 Y CB -0.392 38.133 38.460 0.107 0.000 1.052 304 Y HN 0.162 nan 8.280 nan 0.000 0.529 305 D N 0.285 120.771 120.400 0.143 0.000 2.737 305 D HA -0.040 4.600 4.640 -0.001 0.000 0.238 305 D C -0.014 176.351 176.300 0.108 0.000 1.157 305 D CA 1.503 55.562 54.000 0.098 0.000 0.694 305 D CB -1.027 39.811 40.800 0.063 0.000 1.021 305 D HN 0.608 nan 8.370 nan 0.000 0.420 306 G N -0.112 108.768 108.800 0.133 0.000 2.368 306 G HA2 0.366 4.326 3.960 -0.001 0.000 0.303 306 G HA3 0.366 4.326 3.960 -0.001 0.000 0.303 306 G C -1.347 173.581 174.900 0.047 0.000 1.590 306 G CA -0.609 44.539 45.100 0.080 0.000 0.938 306 G HN 0.154 nan 8.290 nan 0.000 0.675 307 M N 2.787 122.347 119.600 -0.067 0.000 2.055 307 M HA 0.389 4.869 4.480 -0.001 0.000 0.347 307 M C -1.309 174.752 176.300 -0.399 0.000 1.123 307 M CA -2.711 52.408 55.300 -0.300 0.000 1.035 307 M CB 1.270 33.637 32.600 -0.389 0.000 1.484 307 M HN 0.498 nan 8.290 nan 0.000 0.428 308 P HA 0.125 nan 4.420 nan 0.000 0.245 308 P C 0.119 177.084 177.300 -0.558 0.000 1.199 308 P CA 0.164 62.950 63.100 -0.524 0.000 0.807 308 P CB 0.432 31.804 31.700 -0.547 0.000 1.002 309 L N 1.161 121.914 121.223 -0.783 0.000 2.601 309 L HA 0.006 4.345 4.340 -0.001 0.000 0.277 309 L C 0.629 177.227 176.870 -0.454 0.000 1.219 309 L CA 0.733 55.192 54.840 -0.634 0.000 0.915 309 L CB -0.279 41.292 42.059 -0.813 0.000 1.160 309 L HN -0.037 nan 8.230 nan 0.000 0.494 310 K N 3.434 123.632 120.400 -0.338 0.000 2.221 310 K HA 0.440 4.760 4.320 -0.001 0.000 0.258 310 K C -1.073 175.371 176.600 -0.261 0.000 0.944 310 K CA -0.821 55.308 56.287 -0.265 0.000 0.823 310 K CB 1.648 34.051 32.500 -0.162 0.000 1.113 310 K HN 0.144 nan 8.250 nan 0.000 0.431 311 Y N 0.578 120.827 120.300 -0.085 0.000 2.326 311 Y HA 0.259 4.809 4.550 -0.000 0.000 0.333 311 Y C 0.794 176.540 175.900 -0.256 0.000 1.240 311 Y CA 0.154 58.156 58.100 -0.163 0.000 1.365 311 Y CB 1.558 39.936 38.460 -0.135 0.000 1.289 311 Y HN 0.485 nan 8.280 nan 0.000 0.548 312 S N 1.163 116.700 115.700 -0.271 0.000 2.533 312 S HA 0.376 4.846 4.470 -0.001 0.000 0.271 312 S C -0.881 173.389 174.600 -0.550 0.000 1.143 312 S CA -0.951 56.995 58.200 -0.423 0.000 0.891 312 S CB 0.546 63.428 63.200 -0.531 0.000 1.105 312 S HN 0.744 nan 8.310 nan 0.000 0.468 313 N N 3.239 121.808 118.700 -0.219 0.000 2.351 313 N HA 0.261 5.001 4.740 -0.001 0.000 0.254 313 N C -0.694 174.884 175.510 0.114 0.000 1.241 313 N CA -0.299 52.729 53.050 -0.036 0.000 0.883 313 N CB -0.246 38.237 38.487 -0.007 0.000 1.202 313 N HN 0.539 nan 8.380 nan 0.000 0.512 314 I N 1.195 121.845 120.570 0.133 0.000 2.337 314 I HA 0.200 4.370 4.170 -0.001 0.000 0.291 314 I C -0.025 176.296 176.117 0.342 0.000 1.046 314 I CA -0.241 61.172 61.300 0.189 0.000 1.324 314 I CB 0.837 38.896 38.000 0.099 0.000 1.409 314 I HN 0.147 nan 8.210 nan 0.000 0.494 315 M N 8.339 128.085 119.600 0.244 0.000 2.181 315 M HA 0.533 5.013 4.480 -0.001 0.000 0.323 315 M C -1.355 174.984 176.300 0.065 0.000 1.004 315 M CA -0.355 55.059 55.300 0.190 0.000 0.941 315 M CB 1.228 33.971 32.600 0.238 0.000 1.579 315 M HN 0.419 nan 8.290 nan 0.000 0.427 316 I N 3.218 123.783 120.570 -0.007 0.000 2.392 316 I HA 0.446 4.616 4.170 -0.001 0.000 0.295 316 I C -0.267 175.926 176.117 0.127 0.000 0.985 316 I CA -0.309 61.040 61.300 0.081 0.000 1.221 316 I CB 2.041 40.100 38.000 0.099 0.000 1.366 316 I HN 0.694 nan 8.210 nan 0.000 0.467 317 S N 4.071 119.880 115.700 0.182 0.000 2.632 317 S HA 0.330 4.800 4.470 -0.001 0.000 0.289 317 S C -0.831 173.782 174.600 0.022 0.000 1.115 317 S CA -0.662 57.602 58.200 0.106 0.000 0.889 317 S CB 2.079 65.303 63.200 0.041 0.000 1.116 317 S HN 0.582 nan 8.310 nan 0.000 0.486 318 Q N 1.344 120.900 119.800 -0.407 0.000 2.295 318 Q HA 0.291 4.630 4.340 -0.001 0.000 0.259 318 Q C -1.129 174.828 176.000 -0.070 0.000 0.976 318 Q CA -0.391 55.035 55.803 -0.629 0.000 0.923 318 Q CB 0.323 28.392 28.738 -1.114 0.000 1.185 318 Q HN 0.579 nan 8.270 nan 0.000 0.410 319 F N 4.104 124.014 119.950 -0.067 0.000 2.590 319 F HA 0.229 4.755 4.527 -0.001 0.000 0.389 319 F C 1.241 177.039 175.800 -0.004 0.000 1.049 319 F CA 1.686 59.676 58.000 -0.016 0.000 1.199 319 F CB 0.157 39.154 39.000 -0.005 0.000 1.058 319 F HN 0.851 nan 8.300 nan 0.000 0.556 320 G N 4.769 113.260 108.800 -0.514 0.000 2.176 320 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.253 320 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.253 320 G C -0.288 174.591 174.900 -0.034 0.000 0.979 320 G CA 0.111 44.972 45.100 -0.399 0.000 0.641 320 G HN 0.808 nan 8.290 nan 0.000 0.530 321 F N 2.284 122.135 119.950 -0.166 0.000 2.610 321 F HA 0.616 5.143 4.527 -0.001 0.000 0.355 321 F C -2.382 173.355 175.800 -0.105 0.000 1.140 321 F CA -2.639 55.297 58.000 -0.108 0.000 1.037 321 F CB 1.857 40.779 39.000 -0.129 0.000 1.287 321 F HN -0.087 nan 8.300 nan 0.000 0.457 322 P HA 0.009 nan 4.420 nan 0.000 0.270 322 P C -1.095 176.126 177.300 -0.133 0.000 1.223 322 P CA 0.034 62.879 63.100 -0.424 0.000 0.785 322 P CB 0.308 31.808 31.700 -0.334 0.000 0.923 323 Y N 2.242 122.453 120.300 -0.148 0.000 2.904 323 Y HA 0.078 4.627 4.550 -0.000 0.000 0.336 323 Y C 1.266 177.123 175.900 -0.073 0.000 1.263 323 Y CA 0.965 59.015 58.100 -0.083 0.000 1.547 323 Y CB -0.444 37.984 38.460 -0.053 0.000 1.272 323 Y HN 0.709 nan 8.280 nan 0.000 0.596 324 A N 3.793 126.154 122.820 -0.764 0.000 2.826 324 A HA -0.353 3.967 4.320 -0.001 0.000 0.274 324 A C 1.401 178.806 177.584 -0.297 0.000 1.443 324 A CA 1.234 52.949 52.037 -0.537 0.000 0.833 324 A CB -2.436 16.201 19.000 -0.604 0.000 1.023 324 A HN 0.989 nan 8.150 nan 0.000 0.600 325 N N 0.736 119.332 118.700 -0.173 0.000 2.515 325 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 325 N C 1.229 176.697 175.510 -0.070 0.000 1.109 325 N CA 1.290 54.267 53.050 -0.123 0.000 0.903 325 N CB -0.756 37.670 38.487 -0.101 0.000 0.969 325 N HN 0.937 nan 8.380 nan 0.000 0.450 326 H N -0.217 118.758 119.070 -0.157 0.000 2.547 326 H HA 0.140 4.696 4.556 -0.001 0.000 0.272 326 H C 0.198 175.520 175.328 -0.010 0.000 0.989 326 H CA 0.185 56.221 56.048 -0.020 0.000 1.214 326 H CB 0.050 29.860 29.762 0.081 0.000 1.389 326 H HN 0.430 nan 8.280 nan 0.000 0.577 327 K N 0.000 120.073 120.400 -0.545 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 327 K CA 0.000 56.063 56.287 -0.374 0.000 0.838 327 K CB 0.000 32.202 32.500 -0.497 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543