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 3gok_1_C DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS XXXXXXXPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.934 175.800 0.223 0.000 0.967 46 F CA 0.000 58.082 58.000 0.136 0.000 1.383 46 F CB 0.000 39.046 39.000 0.077 0.000 1.145 47 H N 3.781 122.799 119.070 -0.087 0.000 2.690 47 H HA 0.594 5.150 4.556 -0.001 0.000 0.289 47 H C -0.205 175.075 175.328 -0.080 0.000 1.089 47 H CA -0.751 55.279 56.048 -0.031 0.000 1.299 47 H CB 0.684 30.430 29.762 -0.026 0.000 1.405 47 H HN 0.290 nan 8.280 nan 0.000 0.463 48 V N 0.625 120.621 119.914 0.138 0.000 2.630 48 V HA 0.606 4.725 4.120 -0.001 0.000 0.305 48 V C -0.056 176.098 176.094 0.100 0.000 1.046 48 V CA -0.996 61.367 62.300 0.105 0.000 0.934 48 V CB 2.299 34.212 31.823 0.150 0.000 1.003 48 V HN 0.362 nan 8.190 nan 0.000 0.451 49 K N 2.258 122.710 120.400 0.088 0.000 2.267 49 K HA 0.530 4.850 4.320 -0.001 0.000 0.246 49 K C 0.116 176.791 176.600 0.126 0.000 0.954 49 K CA -0.280 56.054 56.287 0.079 0.000 0.824 49 K CB 2.131 34.651 32.500 0.035 0.000 1.167 49 K HN 1.074 nan 8.250 nan 0.000 0.431 50 S N -0.018 115.775 115.700 0.154 0.000 2.573 50 S HA 0.289 4.759 4.470 -0.001 0.000 0.277 50 S C 0.695 175.504 174.600 0.349 0.000 1.346 50 S CA -0.439 57.882 58.200 0.202 0.000 1.034 50 S CB 0.775 64.082 63.200 0.178 0.000 0.879 50 S HN 0.632 nan 8.310 nan 0.000 0.528 51 G N 0.228 109.178 108.800 0.249 0.000 2.525 51 G HA2 0.485 4.444 3.960 -0.001 0.000 0.287 51 G HA3 0.485 4.444 3.960 -0.001 0.000 0.287 51 G C -0.796 174.075 174.900 -0.050 0.000 1.350 51 G CA -0.945 44.305 45.100 0.251 0.000 1.039 51 G HN 0.790 nan 8.290 nan 0.000 0.513 52 L N -0.158 120.788 121.223 -0.461 0.000 2.261 52 L HA 0.450 4.790 4.340 -0.001 0.000 0.289 52 L C 0.043 176.606 176.870 -0.512 0.000 1.059 52 L CA -0.582 53.680 54.840 -0.964 0.000 0.816 52 L CB 1.226 42.549 42.059 -1.226 0.000 1.191 52 L HN 0.431 nan 8.230 nan 0.000 0.431 53 Q N 5.242 124.779 119.800 -0.439 0.000 2.360 53 Q HA 0.388 4.728 4.340 -0.001 0.000 0.254 53 Q C -0.941 174.867 176.000 -0.321 0.000 0.975 53 Q CA -0.189 55.440 55.803 -0.290 0.000 0.912 53 Q CB 0.582 29.197 28.738 -0.206 0.000 1.212 53 Q HN 0.622 nan 8.270 nan 0.000 0.452 54 I N 4.500 124.907 120.570 -0.272 0.000 2.379 54 I HA 0.137 4.307 4.170 -0.001 0.000 0.290 54 I C 0.429 176.396 176.117 -0.251 0.000 1.063 54 I CA -0.236 60.906 61.300 -0.264 0.000 1.351 54 I CB 0.524 38.409 38.000 -0.192 0.000 1.410 54 I HN 0.519 nan 8.210 nan 0.000 0.505 55 K N 6.303 126.481 120.400 -0.370 0.000 2.350 55 K HA 0.144 4.464 4.320 -0.001 0.000 0.279 55 K C 0.722 177.214 176.600 -0.179 0.000 1.027 55 K CA -0.419 55.650 56.287 -0.363 0.000 0.969 55 K CB 1.459 33.509 32.500 -0.750 0.000 0.954 55 K HN 0.401 nan 8.250 nan 0.000 0.474 56 K N 1.351 121.713 120.400 -0.064 0.000 2.367 56 K HA 0.009 4.329 4.320 -0.001 0.000 0.195 56 K C 0.561 177.205 176.600 0.074 0.000 1.060 56 K CA 0.143 56.436 56.287 0.010 0.000 1.022 56 K CB 0.092 32.587 32.500 -0.009 0.000 0.894 56 K HN 0.721 nan 8.250 nan 0.000 0.540 57 N N 1.515 120.275 118.700 0.099 0.000 2.371 57 N HA 0.033 4.773 4.740 -0.001 0.000 0.243 57 N C -0.229 175.387 175.510 0.178 0.000 1.287 57 N CA -0.005 53.118 53.050 0.121 0.000 0.911 57 N CB 0.737 39.289 38.487 0.107 0.000 1.142 57 N HN -0.132 nan 8.380 nan 0.000 0.451 58 A N 1.251 124.130 122.820 0.099 0.000 2.511 58 A HA 0.091 4.410 4.320 -0.001 0.000 0.242 58 A C 1.471 179.046 177.584 -0.015 0.000 1.069 58 A CA -0.547 51.520 52.037 0.050 0.000 0.763 58 A CB -0.268 18.748 19.000 0.028 0.000 1.001 58 A HN 0.863 nan 8.150 nan 0.000 0.498 59 I N 2.566 123.034 120.570 -0.171 0.000 2.493 59 I HA -0.195 3.975 4.170 -0.001 0.000 0.254 59 I C 1.835 177.845 176.117 -0.178 0.000 1.160 59 I CA 1.650 62.663 61.300 -0.478 0.000 1.445 59 I CB -0.064 37.516 38.000 -0.700 0.000 1.086 59 I HN 0.819 nan 8.210 nan 0.000 0.433 60 I N -2.450 118.069 120.570 -0.085 0.000 3.176 60 I HA -0.116 4.053 4.170 -0.001 0.000 0.275 60 I C 1.388 177.501 176.117 -0.007 0.000 1.298 60 I CA 0.766 62.053 61.300 -0.022 0.000 1.445 60 I CB -0.695 37.298 38.000 -0.011 0.000 1.075 60 I HN 0.044 nan 8.210 nan 0.000 0.482 61 D N 2.090 122.484 120.400 -0.010 0.000 2.144 61 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 61 D C 1.553 177.833 176.300 -0.034 0.000 0.984 61 D CA 1.348 55.345 54.000 -0.005 0.000 0.834 61 D CB -0.078 40.733 40.800 0.018 0.000 0.955 61 D HN 0.506 nan 8.370 nan 0.000 0.465 62 D N -1.766 118.597 120.400 -0.060 0.000 2.422 62 D HA 0.040 4.680 4.640 -0.001 0.000 0.218 62 D C -0.006 176.045 176.300 -0.415 0.000 1.047 62 D CA 0.265 54.130 54.000 -0.226 0.000 0.885 62 D CB 0.627 41.297 40.800 -0.218 0.000 1.035 62 D HN 0.233 nan 8.370 nan 0.000 0.502 63 Y N 0.275 120.537 120.300 -0.064 0.000 2.545 63 Y HA 0.361 4.911 4.550 -0.001 0.000 0.348 63 Y C 0.137 176.041 175.900 0.008 0.000 1.002 63 Y CA -1.189 56.898 58.100 -0.022 0.000 1.039 63 Y CB 1.918 40.328 38.460 -0.084 0.000 1.271 63 Y HN -0.450 nan 8.280 nan 0.000 0.467 64 K N 1.553 122.101 120.400 0.247 0.000 2.234 64 K HA 0.606 4.925 4.320 -0.001 0.000 0.277 64 K C -1.669 175.055 176.600 0.208 0.000 1.038 64 K CA -0.427 55.979 56.287 0.197 0.000 0.888 64 K CB 0.767 33.396 32.500 0.216 0.000 1.091 64 K HN 0.517 nan 8.250 nan 0.000 0.467 65 V N 5.245 125.227 119.914 0.114 0.000 2.318 65 V HA 0.136 4.256 4.120 -0.001 0.000 0.271 65 V C 0.582 176.723 176.094 0.079 0.000 1.030 65 V CA -0.669 61.666 62.300 0.058 0.000 0.844 65 V CB 0.595 32.406 31.823 -0.021 0.000 1.015 65 V HN 1.006 nan 8.190 nan 0.000 0.460 66 T N 1.645 116.267 114.554 0.113 0.000 2.788 66 T HA 0.245 4.595 4.350 -0.001 0.000 0.280 66 T C 0.858 175.589 174.700 0.051 0.000 0.984 66 T CA 0.109 62.277 62.100 0.114 0.000 0.972 66 T CB 1.395 70.379 68.868 0.194 0.000 1.039 66 T HN 0.729 nan 8.240 nan 0.000 0.530 67 S N -0.832 114.899 115.700 0.052 0.000 2.651 67 S HA 0.201 4.670 4.470 -0.001 0.000 0.246 67 S C 0.285 174.905 174.600 0.033 0.000 1.039 67 S CA -0.711 57.508 58.200 0.031 0.000 1.013 67 S CB -0.387 62.831 63.200 0.030 0.000 0.861 67 S HN 0.830 nan 8.310 nan 0.000 0.485 68 Q N 1.959 121.784 119.800 0.042 0.000 2.296 68 Q HA 0.295 4.634 4.340 -0.001 0.000 0.263 68 Q C -0.834 175.178 176.000 0.021 0.000 1.026 68 Q CA -0.228 55.598 55.803 0.039 0.000 0.912 68 Q CB 0.754 29.525 28.738 0.054 0.000 1.198 68 Q HN 0.343 nan 8.270 nan 0.000 0.407 69 V N 6.818 126.746 119.914 0.023 0.000 2.508 69 V HA -0.026 4.094 4.120 -0.001 0.000 0.281 69 V C 1.031 177.138 176.094 0.021 0.000 1.041 69 V CA 0.390 62.702 62.300 0.019 0.000 1.016 69 V CB 0.966 32.804 31.823 0.025 0.000 0.984 69 V HN 0.873 nan 8.190 nan 0.000 0.478 70 L N 4.295 125.527 121.223 0.015 0.000 2.616 70 L HA 0.517 4.857 4.340 -0.001 0.000 0.229 70 L C 0.875 177.764 176.870 0.031 0.000 1.110 70 L CA 0.510 55.361 54.840 0.019 0.000 0.884 70 L CB 0.359 42.421 42.059 0.006 0.000 1.115 70 L HN 0.854 nan 8.230 nan 0.000 0.481 71 G N -0.069 108.751 108.800 0.034 0.000 2.361 71 G HA2 0.368 4.328 3.960 -0.001 0.000 0.299 71 G HA3 0.368 4.328 3.960 -0.001 0.000 0.299 71 G C -2.101 172.824 174.900 0.042 0.000 1.544 71 G CA -0.728 44.397 45.100 0.042 0.000 0.860 71 G HN -0.171 nan 8.290 nan 0.000 0.610 72 L N 1.587 122.837 121.223 0.045 0.000 2.280 72 L HA 0.670 5.010 4.340 -0.001 0.000 0.287 72 L C 1.122 178.027 176.870 0.059 0.000 1.023 72 L CA 0.049 54.917 54.840 0.047 0.000 0.819 72 L CB 1.569 43.654 42.059 0.042 0.000 1.212 72 L HN 0.867 nan 8.230 nan 0.000 0.420 73 G N 1.979 110.820 108.800 0.068 0.000 2.547 73 G HA2 0.352 4.312 3.960 -0.001 0.000 0.291 73 G HA3 0.352 4.312 3.960 -0.001 0.000 0.291 73 G C 0.972 175.931 174.900 0.099 0.000 1.211 73 G CA -0.290 44.863 45.100 0.089 0.000 0.950 73 G HN 0.763 nan 8.290 nan 0.000 0.504 74 I N -1.637 119.013 120.570 0.135 0.000 2.361 74 I HA -0.010 4.159 4.170 -0.001 0.000 0.251 74 I C 0.874 177.056 176.117 0.108 0.000 1.133 74 I CA 1.262 62.666 61.300 0.173 0.000 1.413 74 I CB -0.221 37.990 38.000 0.352 0.000 1.073 74 I HN 0.547 nan 8.210 nan 0.000 0.424 75 N N 0.360 119.108 118.700 0.080 0.000 2.733 75 N HA 0.545 5.285 4.740 -0.001 0.000 0.271 75 N C -0.156 175.384 175.510 0.049 0.000 1.720 75 N CA -0.198 52.881 53.050 0.048 0.000 0.803 75 N CB 0.907 39.405 38.487 0.018 0.000 1.208 75 N HN 0.519 nan 8.380 nan 0.000 0.498 76 G N 1.691 110.522 108.800 0.051 0.000 2.627 76 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.680 76 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.680 76 G C -1.088 173.839 174.900 0.045 0.000 1.341 76 G CA -1.177 43.950 45.100 0.044 0.000 0.835 76 G HN 0.518 nan 8.290 nan 0.000 0.643 77 K N -0.298 120.123 120.400 0.034 0.000 2.102 77 K HA 0.780 5.100 4.320 -0.001 0.000 0.244 77 K C -0.279 176.333 176.600 0.020 0.000 1.021 77 K CA -0.905 55.401 56.287 0.031 0.000 0.913 77 K CB 1.742 34.258 32.500 0.027 0.000 1.062 77 K HN 0.462 nan 8.250 nan 0.000 0.485 78 V N 2.340 122.267 119.914 0.021 0.000 2.448 78 V HA 0.344 4.464 4.120 -0.001 0.000 0.295 78 V C -0.343 175.748 176.094 -0.005 0.000 1.025 78 V CA -0.860 61.447 62.300 0.011 0.000 0.859 78 V CB 0.973 32.814 31.823 0.030 0.000 0.988 78 V HN 0.591 nan 8.190 nan 0.000 0.431 79 L N 3.152 124.357 121.223 -0.030 0.000 2.322 79 L HA 0.632 4.971 4.340 -0.001 0.000 0.269 79 L C -0.218 176.611 176.870 -0.069 0.000 1.012 79 L CA -0.861 53.955 54.840 -0.040 0.000 0.815 79 L CB 1.826 43.856 42.059 -0.049 0.000 1.295 79 L HN 0.583 nan 8.230 nan 0.000 0.438 80 Q N 2.583 122.335 119.800 -0.080 0.000 2.286 80 Q HA 0.614 4.953 4.340 -0.001 0.000 0.257 80 Q C -0.992 174.867 176.000 -0.235 0.000 0.941 80 Q CA -0.074 55.625 55.803 -0.174 0.000 0.912 80 Q CB 1.071 29.715 28.738 -0.156 0.000 1.192 80 Q HN 0.491 nan 8.270 nan 0.000 0.410 81 I N -0.544 119.817 120.570 -0.348 0.000 2.969 81 I HA 0.688 4.858 4.170 -0.001 0.000 0.307 81 I C -1.417 174.474 176.117 -0.377 0.000 1.149 81 I CA -1.246 59.910 61.300 -0.240 0.000 1.008 81 I CB 1.917 39.855 38.000 -0.102 0.000 1.232 81 I HN 0.463 nan 8.210 nan 0.000 0.435 82 F N 1.488 121.581 119.950 0.238 0.000 2.540 82 F HA 0.409 4.936 4.527 -0.001 0.000 0.317 82 F C 0.215 176.219 175.800 0.340 0.000 1.104 82 F CA -0.576 57.584 58.000 0.267 0.000 0.913 82 F CB 1.774 40.857 39.000 0.138 0.000 1.170 82 F HN 0.558 nan 8.300 nan 0.000 0.450 83 N N 2.838 121.860 118.700 0.537 0.000 2.438 83 N HA 0.015 4.754 4.740 -0.001 0.000 0.267 83 N C 1.112 176.680 175.510 0.096 0.000 1.222 83 N CA 0.045 53.213 53.050 0.196 0.000 0.930 83 N CB 0.644 39.290 38.487 0.265 0.000 1.083 83 N HN 0.616 nan 8.380 nan 0.000 0.476 84 K N 2.472 122.854 120.400 -0.030 0.000 2.044 84 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 84 K C 1.760 178.355 176.600 -0.008 0.000 1.049 84 K CA 1.301 57.586 56.287 -0.004 0.000 0.927 84 K CB 0.065 32.541 32.500 -0.039 0.000 0.713 84 K HN 0.558 nan 8.250 nan 0.000 0.443 85 R N -0.543 119.933 120.500 -0.041 0.000 2.073 85 R HA -0.062 4.278 4.340 -0.001 0.000 0.229 85 R C 2.048 178.357 176.300 0.015 0.000 1.120 85 R CA 1.377 57.466 56.100 -0.019 0.000 0.967 85 R CB -0.144 30.134 30.300 -0.037 0.000 0.862 85 R HN 0.093 nan 8.270 nan 0.000 0.436 86 T N -0.333 114.247 114.554 0.043 0.000 3.065 86 T HA 0.011 4.361 4.350 -0.001 0.000 0.252 86 T C 0.335 175.096 174.700 0.102 0.000 1.099 86 T CA 0.175 62.323 62.100 0.080 0.000 1.063 86 T CB 0.245 69.183 68.868 0.115 0.000 0.948 86 T HN 0.207 nan 8.240 nan 0.000 0.506 87 Q N 0.065 119.937 119.800 0.121 0.000 2.261 87 Q HA -0.166 4.173 4.340 -0.001 0.000 0.155 87 Q C 0.196 176.334 176.000 0.230 0.000 0.598 87 Q CA 1.331 57.214 55.803 0.133 0.000 1.376 87 Q CB -1.277 27.494 28.738 0.056 0.000 1.356 87 Q HN 0.734 nan 8.270 nan 0.000 0.947 88 E N 1.705 122.034 120.200 0.215 0.000 2.418 88 E HA 0.127 4.477 4.350 -0.001 0.000 0.261 88 E C 0.148 176.824 176.600 0.126 0.000 1.070 88 E CA 0.097 56.579 56.400 0.136 0.000 0.931 88 E CB 0.514 30.263 29.700 0.082 0.000 0.954 88 E HN 0.176 nan 8.360 nan 0.000 0.439 89 K N 2.485 122.797 120.400 -0.146 0.000 2.130 89 K HA 0.425 4.745 4.320 -0.001 0.000 0.268 89 K C -0.992 175.223 176.600 -0.643 0.000 0.983 89 K CA -0.463 55.653 56.287 -0.286 0.000 0.893 89 K CB 0.997 33.368 32.500 -0.214 0.000 1.066 89 K HN 0.220 nan 8.250 nan 0.000 0.450 90 F N -0.025 119.833 119.950 -0.154 0.000 2.664 90 F HA 0.556 5.083 4.527 -0.000 0.000 0.317 90 F C -0.710 174.988 175.800 -0.169 0.000 1.108 90 F CA -1.132 56.806 58.000 -0.103 0.000 0.957 90 F CB 2.210 41.181 39.000 -0.047 0.000 1.365 90 F HN 0.707 nan 8.300 nan 0.000 0.475 91 A N 1.536 124.413 122.820 0.096 0.000 2.330 91 A HA 0.792 5.112 4.320 -0.001 0.000 0.327 91 A C -1.901 175.662 177.584 -0.035 0.000 1.155 91 A CA -0.574 51.462 52.037 -0.000 0.000 0.803 91 A CB 1.335 20.348 19.000 0.021 0.000 1.208 91 A HN 0.696 nan 8.150 nan 0.000 0.477 92 L N 1.881 123.058 121.223 -0.077 0.000 2.325 92 L HA 0.601 4.940 4.340 -0.001 0.000 0.281 92 L C -0.231 176.602 176.870 -0.061 0.000 1.004 92 L CA -0.249 54.526 54.840 -0.109 0.000 0.823 92 L CB 1.413 43.370 42.059 -0.171 0.000 1.236 92 L HN 0.680 nan 8.230 nan 0.000 0.415 93 K N 5.873 126.250 120.400 -0.040 0.000 2.206 93 K HA 0.527 4.847 4.320 -0.001 0.000 0.264 93 K C -1.216 175.370 176.600 -0.023 0.000 0.967 93 K CA -0.568 55.714 56.287 -0.008 0.000 0.844 93 K CB 1.149 33.671 32.500 0.036 0.000 1.099 93 K HN 0.716 nan 8.250 nan 0.000 0.441 94 M N 6.174 125.760 119.600 -0.023 0.000 2.149 94 M HA 0.348 4.828 4.480 -0.001 0.000 0.342 94 M C -1.148 175.154 176.300 0.004 0.000 1.068 94 M CA -0.705 54.575 55.300 -0.033 0.000 0.991 94 M CB 1.017 33.578 32.600 -0.066 0.000 1.596 94 M HN 0.473 nan 8.290 nan 0.000 0.439 95 L N 2.438 123.668 121.223 0.012 0.000 2.354 95 L HA 0.487 4.827 4.340 -0.001 0.000 0.269 95 L C -0.191 176.700 176.870 0.034 0.000 1.005 95 L CA -0.802 54.055 54.840 0.027 0.000 0.819 95 L CB 2.204 44.279 42.059 0.028 0.000 1.311 95 L HN 0.600 nan 8.230 nan 0.000 0.423 96 Q N 1.942 121.765 119.800 0.039 0.000 2.294 96 Q HA 0.076 4.415 4.340 -0.001 0.000 0.257 96 Q C -0.820 175.196 176.000 0.026 0.000 0.955 96 Q CA -0.611 55.218 55.803 0.043 0.000 0.936 96 Q CB 1.303 30.067 28.738 0.044 0.000 1.188 96 Q HN 0.438 nan 8.270 nan 0.000 0.420 97 D N 2.828 123.244 120.400 0.026 0.000 2.531 97 D HA 0.038 4.678 4.640 -0.001 0.000 0.239 97 D C -0.591 175.714 176.300 0.008 0.000 1.144 97 D CA 0.452 54.460 54.000 0.014 0.000 0.869 97 D CB 0.075 40.883 40.800 0.013 0.000 1.160 97 D HN 0.654 nan 8.370 nan 0.000 0.484 98 C N 2.520 121.821 119.300 0.002 0.000 3.165 98 C HA 0.397 4.857 4.460 -0.001 0.000 0.345 98 C C -1.977 173.010 174.990 -0.006 0.000 1.367 98 C CA -0.913 58.103 59.018 -0.003 0.000 1.205 98 C CB 0.933 28.670 27.740 -0.005 0.000 1.447 98 C HN 0.358 nan 8.230 nan 0.000 0.451 99 P HA -0.126 nan 4.420 nan 0.000 0.216 99 P C 1.384 178.677 177.300 -0.012 0.000 1.150 99 P CA 1.882 64.975 63.100 -0.011 0.000 0.837 99 P CB 0.052 31.744 31.700 -0.014 0.000 0.786 100 K N -0.138 120.250 120.400 -0.019 0.000 2.009 100 K HA -0.109 4.211 4.320 -0.001 0.000 0.210 100 K C 2.306 178.901 176.600 -0.009 0.000 1.049 100 K CA 1.735 58.006 56.287 -0.027 0.000 0.929 100 K CB -0.589 31.884 32.500 -0.045 0.000 0.714 100 K HN 0.026 nan 8.250 nan 0.000 0.440 101 A N 1.383 124.202 122.820 -0.001 0.000 1.930 101 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 101 A C 2.003 179.597 177.584 0.017 0.000 1.175 101 A CA 1.031 53.077 52.037 0.014 0.000 0.627 101 A CB -0.293 18.715 19.000 0.013 0.000 0.815 101 A HN 0.156 nan 8.150 nan 0.000 0.443 102 R N -0.460 120.045 120.500 0.007 0.000 2.091 102 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 102 R C 2.302 178.612 176.300 0.017 0.000 1.136 102 R CA 1.719 57.822 56.100 0.004 0.000 0.959 102 R CB -0.588 29.710 30.300 -0.004 0.000 0.856 102 R HN 0.636 nan 8.270 nan 0.000 0.437 103 R N 0.826 121.339 120.500 0.022 0.000 2.066 103 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 103 R C 2.188 178.531 176.300 0.072 0.000 1.131 103 R CA 1.591 57.714 56.100 0.039 0.000 0.955 103 R CB -0.121 30.195 30.300 0.027 0.000 0.851 103 R HN 0.284 nan 8.270 nan 0.000 0.432 104 E N -0.227 120.022 120.200 0.081 0.000 2.048 104 E HA -0.227 4.123 4.350 -0.001 0.000 0.202 104 E C 1.801 178.482 176.600 0.136 0.000 1.021 104 E CA 2.183 58.669 56.400 0.143 0.000 0.825 104 E CB -0.023 29.761 29.700 0.141 0.000 0.756 104 E HN 0.181 nan 8.360 nan 0.000 0.454 105 V N 1.489 121.453 119.914 0.083 0.000 2.287 105 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 105 V C 2.541 178.686 176.094 0.084 0.000 1.053 105 V CA 2.123 64.456 62.300 0.054 0.000 1.027 105 V CB -0.648 31.176 31.823 0.001 0.000 0.646 105 V HN 0.337 nan 8.190 nan 0.000 0.447 106 E N 0.046 120.289 120.200 0.072 0.000 2.058 106 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 106 E C 2.217 178.897 176.600 0.132 0.000 0.997 106 E CA 1.546 58.005 56.400 0.097 0.000 0.801 106 E CB -0.231 29.506 29.700 0.062 0.000 0.746 106 E HN 0.544 nan 8.360 nan 0.000 0.450 107 L N -0.679 120.603 121.223 0.099 0.000 2.056 107 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 107 L C 2.635 179.450 176.870 -0.091 0.000 1.078 107 L CA 1.216 56.102 54.840 0.077 0.000 0.749 107 L CB -0.543 41.611 42.059 0.157 0.000 0.901 107 L HN 0.280 nan 8.230 nan 0.000 0.433 108 H N -0.786 118.059 119.070 -0.376 0.000 2.353 108 H HA -0.272 4.283 4.556 -0.001 0.000 0.300 108 H C 2.222 177.353 175.328 -0.329 0.000 1.090 108 H CA 1.658 57.205 56.048 -0.835 0.000 1.327 108 H CB -0.040 29.380 29.762 -0.570 0.000 1.383 108 H HN 0.425 nan 8.280 nan 0.000 0.508 109 W N 1.956 123.206 121.300 -0.082 0.000 2.338 109 W HA -0.237 4.423 4.660 -0.001 0.000 0.304 109 W C 2.116 178.629 176.519 -0.010 0.000 1.212 109 W CA 1.395 58.705 57.345 -0.059 0.000 1.264 109 W CB -0.224 29.199 29.460 -0.062 0.000 1.142 109 W HN 0.205 nan 8.180 nan 0.000 0.512 110 R N 0.484 120.970 120.500 -0.023 0.000 2.096 110 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 110 R C 2.376 178.656 176.300 -0.033 0.000 1.127 110 R CA 2.045 58.109 56.100 -0.061 0.000 0.968 110 R CB -0.629 29.704 30.300 0.055 0.000 0.861 110 R HN 0.112 nan 8.270 nan 0.000 0.440 111 A N -1.187 121.625 122.820 -0.013 0.000 2.275 111 A HA 0.062 4.382 4.320 -0.001 0.000 0.212 111 A C 1.747 179.340 177.584 0.014 0.000 1.201 111 A CA 0.542 52.674 52.037 0.160 0.000 0.843 111 A CB -0.074 19.035 19.000 0.181 0.000 0.873 111 A HN 0.289 nan 8.150 nan 0.000 0.492 112 S N -0.297 115.321 115.700 -0.135 0.000 2.447 112 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 112 S C 1.930 176.397 174.600 -0.222 0.000 1.006 112 S CA 1.403 59.516 58.200 -0.146 0.000 0.957 112 S CB -0.327 62.730 63.200 -0.239 0.000 0.773 112 S HN 0.710 nan 8.310 nan 0.000 0.507 113 Q N 0.054 119.685 119.800 -0.282 0.000 2.084 113 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 113 Q C 1.377 177.169 176.000 -0.347 0.000 0.978 113 Q CA 0.783 56.418 55.803 -0.280 0.000 0.844 113 Q CB -0.505 28.106 28.738 -0.212 0.000 0.898 113 Q HN 0.633 nan 8.270 nan 0.000 0.426 114 C N 2.471 121.437 119.300 -0.555 0.000 2.538 114 C HA -0.011 4.448 4.460 -0.001 0.000 0.408 114 C C -1.065 173.762 174.990 -0.272 0.000 1.421 114 C CA -1.355 57.307 59.018 -0.593 0.000 1.642 114 C CB 0.365 27.706 27.740 -0.665 0.000 2.553 114 C HN 0.325 nan 8.230 nan 0.000 0.604 115 P HA -0.093 nan 4.420 nan 0.000 0.219 115 P C 0.733 177.829 177.300 -0.340 0.000 1.146 115 P CA 1.616 64.550 63.100 -0.276 0.000 0.808 115 P CB -0.136 31.366 31.700 -0.329 0.000 0.779 116 H N -1.624 117.399 119.070 -0.078 0.000 2.507 116 H HA 0.340 4.896 4.556 -0.001 0.000 0.294 116 H C 0.426 175.734 175.328 -0.032 0.000 1.064 116 H CA -0.152 55.864 56.048 -0.054 0.000 1.138 116 H CB 0.242 29.971 29.762 -0.054 0.000 1.515 116 H HN 0.205 nan 8.280 nan 0.000 0.547 117 I N 0.899 121.505 120.570 0.060 0.000 2.465 117 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 117 I C 0.177 176.359 176.117 0.109 0.000 1.014 117 I CA -0.893 60.472 61.300 0.109 0.000 1.093 117 I CB 3.195 41.288 38.000 0.154 0.000 1.267 117 I HN -0.180 nan 8.210 nan 0.000 0.431 118 V N 7.483 127.495 119.914 0.164 0.000 2.625 118 V HA -0.048 4.071 4.120 -0.001 0.000 0.305 118 V C 0.588 176.829 176.094 0.244 0.000 1.055 118 V CA 0.508 62.925 62.300 0.194 0.000 1.209 118 V CB 0.298 32.261 31.823 0.233 0.000 0.877 118 V HN 0.725 nan 8.190 nan 0.000 0.489 119 R N 5.929 126.512 120.500 0.139 0.000 2.340 119 R HA 0.407 4.747 4.340 -0.001 0.000 0.300 119 R C -0.262 176.095 176.300 0.094 0.000 1.069 119 R CA -0.556 55.600 56.100 0.093 0.000 0.984 119 R CB 0.578 30.909 30.300 0.051 0.000 1.003 119 R HN 0.794 nan 8.270 nan 0.000 0.459 120 I N 5.020 125.620 120.570 0.051 0.000 2.416 120 I HA -0.029 4.140 4.170 -0.001 0.000 0.288 120 I C 1.142 177.343 176.117 0.141 0.000 1.051 120 I CA -0.218 61.108 61.300 0.043 0.000 1.375 120 I CB 1.679 39.704 38.000 0.042 0.000 1.407 120 I HN 0.564 nan 8.210 nan 0.000 0.516 121 V N 4.870 124.834 119.914 0.084 0.000 2.500 121 V HA 0.062 4.182 4.120 -0.001 0.000 0.243 121 V C 0.198 176.314 176.094 0.036 0.000 1.039 121 V CA 1.402 63.741 62.300 0.065 0.000 1.053 121 V CB -0.273 31.533 31.823 -0.029 0.000 0.695 121 V HN 0.754 nan 8.190 nan 0.000 0.463 122 D N -2.122 118.269 120.400 -0.014 0.000 2.685 122 D HA 0.420 5.060 4.640 -0.001 0.000 0.236 122 D C -1.526 174.704 176.300 -0.118 0.000 1.233 122 D CA -0.093 53.850 54.000 -0.095 0.000 0.760 122 D CB 2.939 43.714 40.800 -0.041 0.000 1.410 122 D HN -0.133 nan 8.370 nan 0.000 0.439 123 V N 2.160 121.925 119.914 -0.250 0.000 2.483 123 V HA 0.432 4.552 4.120 -0.001 0.000 0.297 123 V C -0.983 174.944 176.094 -0.278 0.000 1.027 123 V CA -0.661 61.529 62.300 -0.182 0.000 0.855 123 V CB 1.202 32.906 31.823 -0.198 0.000 0.995 123 V HN 0.418 nan 8.190 nan 0.000 0.424 124 Y N 1.923 122.165 120.300 -0.098 0.000 2.420 124 Y HA 0.543 5.092 4.550 -0.001 0.000 0.334 124 Y C 0.450 176.314 175.900 -0.061 0.000 1.094 124 Y CA -0.645 57.413 58.100 -0.071 0.000 1.126 124 Y CB 1.715 40.140 38.460 -0.058 0.000 1.217 124 Y HN 0.620 nan 8.280 nan 0.000 0.462 125 E N 3.191 123.440 120.200 0.081 0.000 2.186 125 E HA 0.355 4.704 4.350 -0.001 0.000 0.255 125 E C -1.487 175.157 176.600 0.073 0.000 0.881 125 E CA -0.312 56.117 56.400 0.048 0.000 0.752 125 E CB 0.450 30.150 29.700 -0.001 0.000 1.176 125 E HN 0.837 nan 8.360 nan 0.000 0.421 126 N N 3.261 122.006 118.700 0.075 0.000 2.469 126 N HA 0.440 5.180 4.740 -0.001 0.000 0.286 126 N C -1.070 174.487 175.510 0.079 0.000 1.275 126 N CA -0.814 52.281 53.050 0.075 0.000 0.790 126 N CB 1.690 40.216 38.487 0.066 0.000 1.446 126 N HN 0.266 nan 8.380 nan 0.000 0.501 127 L N 2.161 123.435 121.223 0.084 0.000 2.264 127 L HA 0.332 4.672 4.340 -0.001 0.000 0.289 127 L C -1.289 175.682 176.870 0.169 0.000 1.044 127 L CA -0.394 54.503 54.840 0.095 0.000 0.807 127 L CB 0.289 42.384 42.059 0.060 0.000 1.192 127 L HN 0.527 nan 8.230 nan 0.000 0.425 128 Y N 3.911 124.213 120.300 0.004 0.000 2.327 128 Y HA 0.510 5.060 4.550 -0.001 0.000 0.325 128 Y C 0.333 176.234 175.900 0.002 0.000 0.999 128 Y CA -1.071 57.030 58.100 0.002 0.000 1.195 128 Y CB 1.470 39.930 38.460 0.000 0.000 1.132 128 Y HN 0.686 nan 8.280 nan 0.000 0.455 129 A N 4.157 126.764 122.820 -0.355 0.000 2.519 129 A HA 0.031 4.351 4.320 -0.001 0.000 0.297 129 A C 1.566 179.055 177.584 -0.158 0.000 1.472 129 A CA 1.472 53.311 52.037 -0.330 0.000 0.739 129 A CB -2.030 16.648 19.000 -0.536 0.000 1.096 129 A HN 2.476 nan 8.150 nan 0.000 0.414 130 G N -1.287 107.469 108.800 -0.074 0.000 2.269 130 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.277 130 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.277 130 G C 0.237 175.123 174.900 -0.022 0.000 1.008 130 G CA 1.554 46.633 45.100 -0.036 0.000 0.774 130 G HN 1.309 nan 8.290 nan 0.000 0.511 131 R N -0.727 119.765 120.500 -0.013 0.000 2.750 131 R HA 0.523 4.862 4.340 -0.001 0.000 0.281 131 R C 0.338 176.666 176.300 0.046 0.000 0.972 131 R CA -0.922 55.184 56.100 0.011 0.000 0.912 131 R CB 1.331 31.632 30.300 0.003 0.000 1.187 131 R HN 0.156 nan 8.270 nan 0.000 0.464 132 K N 0.924 121.346 120.400 0.037 0.000 2.319 132 K HA 0.230 4.550 4.320 -0.001 0.000 0.265 132 K C -0.838 175.797 176.600 0.058 0.000 1.000 132 K CA 0.157 56.471 56.287 0.044 0.000 0.943 132 K CB 0.678 33.193 32.500 0.025 0.000 0.950 132 K HN 0.425 nan 8.250 nan 0.000 0.485 133 C N 3.163 122.498 119.300 0.058 0.000 2.642 133 C HA 0.293 4.752 4.460 -0.001 0.000 0.344 133 C C -1.225 173.787 174.990 0.036 0.000 1.110 133 C CA -1.046 58.006 59.018 0.057 0.000 1.298 133 C CB 0.878 28.663 27.740 0.076 0.000 1.827 133 C HN 0.547 nan 8.230 nan 0.000 0.467 134 L N 4.762 125.999 121.223 0.023 0.000 2.260 134 L HA 0.540 4.879 4.340 -0.001 0.000 0.289 134 L C -0.201 176.675 176.870 0.010 0.000 1.057 134 L CA 0.286 55.134 54.840 0.013 0.000 0.811 134 L CB 0.691 42.751 42.059 0.002 0.000 1.184 134 L HN 0.554 nan 8.230 nan 0.000 0.429 135 L N 5.685 126.923 121.223 0.025 0.000 2.298 135 L HA 0.549 4.889 4.340 -0.001 0.000 0.284 135 L C -0.139 176.742 176.870 0.019 0.000 1.013 135 L CA -0.347 54.494 54.840 0.002 0.000 0.824 135 L CB 1.630 43.672 42.059 -0.029 0.000 1.221 135 L HN 0.394 nan 8.230 nan 0.000 0.418 136 I N 3.768 124.324 120.570 -0.023 0.000 2.321 136 I HA 0.319 4.489 4.170 -0.001 0.000 0.291 136 I C -0.238 175.839 176.117 -0.066 0.000 0.998 136 I CA -0.797 60.479 61.300 -0.040 0.000 1.227 136 I CB 2.002 39.970 38.000 -0.054 0.000 1.368 136 I HN 0.232 nan 8.210 nan 0.000 0.466 137 V N 7.588 127.457 119.914 -0.076 0.000 2.383 137 V HA 0.440 4.560 4.120 -0.001 0.000 0.275 137 V C 0.278 176.342 176.094 -0.050 0.000 1.036 137 V CA -0.386 61.830 62.300 -0.139 0.000 0.889 137 V CB 1.144 32.794 31.823 -0.288 0.000 0.985 137 V HN 0.700 nan 8.190 nan 0.000 0.459 138 M N 2.825 122.438 119.600 0.021 0.000 2.690 138 M HA 0.691 5.170 4.480 -0.001 0.000 0.302 138 M C -0.161 176.278 176.300 0.231 0.000 1.234 138 M CA -0.894 54.467 55.300 0.102 0.000 0.853 138 M CB 1.942 34.590 32.600 0.079 0.000 1.748 138 M HN 0.700 nan 8.290 nan 0.000 0.469 139 E N 0.299 120.642 120.200 0.238 0.000 2.467 139 E HA 0.087 4.437 4.350 -0.001 0.000 0.264 139 E C -1.014 175.644 176.600 0.097 0.000 1.020 139 E CA -0.528 56.005 56.400 0.222 0.000 0.945 139 E CB 0.769 30.554 29.700 0.142 0.000 0.942 139 E HN 0.661 nan 8.360 nan 0.000 0.449 140 C N 4.739 124.021 119.300 -0.029 0.000 2.373 140 C HA 0.231 4.691 4.460 -0.001 0.000 0.354 140 C C 0.347 175.324 174.990 -0.022 0.000 1.249 140 C CA -0.556 58.428 59.018 -0.056 0.000 1.784 140 C CB -1.536 26.107 27.740 -0.161 0.000 2.408 140 C HN 0.654 nan 8.230 nan 0.000 0.542 141 L N 6.447 127.678 121.223 0.013 0.000 2.512 141 L HA 0.252 4.591 4.340 -0.001 0.000 0.247 141 L C 0.713 177.607 176.870 0.039 0.000 1.204 141 L CA -0.055 54.806 54.840 0.035 0.000 1.153 141 L CB -0.090 41.997 42.059 0.047 0.000 1.415 141 L HN 0.741 nan 8.230 nan 0.000 0.406 142 D N -0.967 119.448 120.400 0.026 0.000 2.340 142 D HA -0.046 4.594 4.640 -0.001 0.000 0.220 142 D C 1.806 178.134 176.300 0.046 0.000 1.039 142 D CA 0.175 54.191 54.000 0.027 0.000 0.866 142 D CB 0.293 41.097 40.800 0.007 0.000 0.913 142 D HN 0.348 nan 8.370 nan 0.000 0.523 143 G N -0.230 108.617 108.800 0.077 0.000 2.625 143 G HA2 0.303 4.263 3.960 -0.001 0.000 0.214 143 G HA3 0.303 4.263 3.960 -0.001 0.000 0.214 143 G C 1.015 175.993 174.900 0.130 0.000 1.132 143 G CA 0.027 45.188 45.100 0.102 0.000 0.782 143 G HN 0.710 nan 8.290 nan 0.000 0.538 144 G N -0.360 108.508 108.800 0.115 0.000 2.782 144 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.228 144 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.228 144 G C -0.238 174.741 174.900 0.132 0.000 1.372 144 G CA -0.286 44.878 45.100 0.106 0.000 0.862 144 G HN 0.489 nan 8.290 nan 0.000 0.547 145 E N -0.644 119.621 120.200 0.109 0.000 2.392 145 E HA 0.322 4.671 4.350 -0.001 0.000 0.256 145 E C 1.607 178.261 176.600 0.091 0.000 1.145 145 E CA -0.156 56.294 56.400 0.083 0.000 0.929 145 E CB 1.003 30.771 29.700 0.112 0.000 0.998 145 E HN 0.604 nan 8.360 nan 0.000 0.442 146 L N 1.259 122.450 121.223 -0.054 0.000 2.017 146 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 146 L C 1.573 178.361 176.870 -0.137 0.000 1.073 146 L CA 1.796 56.543 54.840 -0.155 0.000 0.745 146 L CB -0.238 41.514 42.059 -0.512 0.000 0.894 146 L HN 0.585 nan 8.230 nan 0.000 0.432 147 F N -1.171 118.835 119.950 0.094 0.000 2.780 147 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 147 F C 2.263 178.073 175.800 0.018 0.000 1.146 147 F CA 0.489 58.517 58.000 0.048 0.000 1.428 147 F CB -0.167 38.913 39.000 0.133 0.000 1.115 147 F HN 0.052 nan 8.300 nan 0.000 0.583 148 S N -0.179 115.633 115.700 0.188 0.000 2.395 148 S HA -0.060 4.410 4.470 -0.001 0.000 0.225 148 S C 2.026 176.655 174.600 0.048 0.000 1.027 148 S CA 0.563 58.830 58.200 0.112 0.000 0.965 148 S CB -0.109 63.159 63.200 0.113 0.000 0.812 148 S HN 0.315 nan 8.310 nan 0.000 0.482 149 R N 0.668 121.194 120.500 0.044 0.000 2.092 149 R HA 0.028 4.368 4.340 -0.001 0.000 0.231 149 R C 1.902 178.154 176.300 -0.081 0.000 1.119 149 R CA 0.976 57.057 56.100 -0.032 0.000 0.970 149 R CB -0.313 29.937 30.300 -0.084 0.000 0.864 149 R HN 0.329 nan 8.270 nan 0.000 0.440 150 I N 0.731 121.242 120.570 -0.098 0.000 2.252 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 150 I C 2.224 178.238 176.117 -0.171 0.000 1.102 150 I CA 1.332 62.481 61.300 -0.251 0.000 1.385 150 I CB -1.070 36.722 38.000 -0.348 0.000 1.064 150 I HN 0.258 nan 8.210 nan 0.000 0.414 151 Q N 0.526 120.274 119.800 -0.087 0.000 2.541 151 Q HA -0.154 4.185 4.340 -0.001 0.000 0.215 151 Q C -0.499 175.465 176.000 -0.060 0.000 0.977 151 Q CA 0.699 56.455 55.803 -0.078 0.000 0.934 151 Q CB 0.090 28.796 28.738 -0.054 0.000 0.988 151 Q HN 0.384 nan 8.270 nan 0.000 0.521 152 D N 0.114 120.479 120.400 -0.057 0.000 2.634 152 D HA 0.268 4.907 4.640 -0.001 0.000 0.318 152 D C -0.584 175.691 176.300 -0.041 0.000 1.226 152 D CA -0.102 53.873 54.000 -0.042 0.000 0.899 152 D CB 0.644 41.424 40.800 -0.033 0.000 1.025 152 D HN 0.079 nan 8.370 nan 0.000 0.501 153 R N -0.237 120.240 120.500 -0.038 0.000 2.994 153 R HA 0.874 5.213 4.340 -0.001 0.000 0.106 153 R C 0.040 176.327 176.300 -0.021 0.000 0.654 153 R CA -0.797 55.287 56.100 -0.026 0.000 0.423 153 R CB 0.562 30.852 30.300 -0.016 0.000 0.572 153 R HN 0.201 nan 8.270 nan 0.000 0.333 158 F N 1.979 121.906 119.950 -0.039 0.000 2.404 158 F HA 0.599 5.126 4.527 -0.001 0.000 0.345 158 F C 0.957 176.741 175.800 -0.028 0.000 1.110 158 F CA 0.531 58.515 58.000 -0.027 0.000 1.130 158 F CB 1.439 40.429 39.000 -0.017 0.000 1.129 158 F HN 0.822 nan 8.300 nan 0.000 0.500 159 T N 0.853 115.110 114.554 -0.496 0.000 2.932 159 T HA 0.240 4.590 4.350 -0.001 0.000 0.289 159 T C 0.712 175.111 174.700 -0.501 0.000 1.039 159 T CA -0.740 61.136 62.100 -0.374 0.000 1.024 159 T CB 1.760 70.500 68.868 -0.214 0.000 1.090 159 T HN 0.807 nan 8.240 nan 0.000 0.496 160 E N 0.289 120.335 120.200 -0.258 0.000 2.160 160 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 160 E C 2.164 178.663 176.600 -0.168 0.000 0.991 160 E CA 0.858 57.180 56.400 -0.130 0.000 0.810 160 E CB 0.004 29.715 29.700 0.019 0.000 0.742 160 E HN 0.676 nan 8.360 nan 0.000 0.466 161 R N 0.521 120.892 120.500 -0.215 0.000 2.092 161 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 161 R C 1.815 177.942 176.300 -0.289 0.000 1.119 161 R CA 1.686 57.631 56.100 -0.258 0.000 0.970 161 R CB 0.039 30.224 30.300 -0.193 0.000 0.864 161 R HN 0.193 nan 8.270 nan 0.000 0.440 162 E N -0.139 119.871 120.200 -0.316 0.000 2.152 162 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 162 E C 1.905 178.387 176.600 -0.197 0.000 0.983 162 E CA 0.929 57.179 56.400 -0.250 0.000 0.818 162 E CB -0.016 29.535 29.700 -0.248 0.000 0.758 162 E HN 0.447 nan 8.360 nan 0.000 0.467 163 A N 0.998 123.627 122.820 -0.318 0.000 1.902 163 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 163 A C 2.266 179.822 177.584 -0.047 0.000 1.181 163 A CA 1.735 53.758 52.037 -0.023 0.000 0.623 163 A CB -0.703 18.331 19.000 0.058 0.000 0.818 163 A HN 0.238 nan 8.150 nan 0.000 0.443 164 S N -0.504 114.958 115.700 -0.396 0.000 2.383 164 S HA -0.227 4.243 4.470 -0.001 0.000 0.229 164 S C 1.862 176.216 174.600 -0.411 0.000 1.030 164 S CA 1.889 59.569 58.200 -0.866 0.000 1.002 164 S CB -0.343 62.047 63.200 -1.350 0.000 0.829 164 S HN 0.659 nan 8.310 nan 0.000 0.467 165 E N 0.132 120.179 120.200 -0.254 0.000 2.107 165 E HA 0.007 4.356 4.350 -0.001 0.000 0.191 165 E C 2.005 178.573 176.600 -0.054 0.000 0.982 165 E CA 1.193 57.511 56.400 -0.137 0.000 0.809 165 E CB -0.141 29.503 29.700 -0.093 0.000 0.756 165 E HN 0.579 nan 8.360 nan 0.000 0.459 166 I N 0.501 121.072 120.570 0.002 0.000 2.179 166 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 166 I C 2.267 178.394 176.117 0.017 0.000 1.088 166 I CA 0.750 62.075 61.300 0.043 0.000 1.357 166 I CB -0.162 37.913 38.000 0.125 0.000 1.051 166 I HN 0.189 nan 8.210 nan 0.000 0.409 167 M N 0.512 120.155 119.600 0.071 0.000 2.159 167 M HA -0.220 4.260 4.480 -0.001 0.000 0.263 167 M C 2.267 178.652 176.300 0.143 0.000 1.063 167 M CA 1.639 57.038 55.300 0.164 0.000 1.110 167 M CB -1.146 31.664 32.600 0.350 0.000 1.374 167 M HN 0.190 nan 8.290 nan 0.000 0.411 168 K N 0.181 120.596 120.400 0.025 0.000 2.148 168 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 168 K C 2.020 178.575 176.600 -0.075 0.000 1.050 168 K CA 1.765 58.050 56.287 -0.002 0.000 0.942 168 K CB 0.053 32.503 32.500 -0.082 0.000 0.724 168 K HN 0.371 nan 8.250 nan 0.000 0.446 169 S N 0.066 115.667 115.700 -0.166 0.000 2.446 169 S HA -0.016 4.454 4.470 -0.001 0.000 0.225 169 S C 1.942 176.275 174.600 -0.445 0.000 1.016 169 S CA 0.426 58.348 58.200 -0.463 0.000 0.943 169 S CB -0.339 62.597 63.200 -0.441 0.000 0.786 169 S HN 0.321 nan 8.310 nan 0.000 0.508 170 I N 2.303 122.747 120.570 -0.210 0.000 2.252 170 I HA -0.014 4.155 4.170 -0.001 0.000 0.245 170 I C 2.929 178.958 176.117 -0.147 0.000 1.102 170 I CA 1.086 62.282 61.300 -0.174 0.000 1.385 170 I CB -1.076 36.848 38.000 -0.126 0.000 1.064 170 I HN 0.472 nan 8.210 nan 0.000 0.414 171 G N 0.532 109.301 108.800 -0.052 0.000 2.476 171 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 171 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 171 G C 1.519 176.406 174.900 -0.021 0.000 1.164 171 G CA 0.760 45.869 45.100 0.016 0.000 0.768 171 G HN 0.407 nan 8.290 nan 0.000 0.560 172 E N 0.425 120.594 120.200 -0.053 0.000 2.085 172 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 172 E C 2.953 179.566 176.600 0.021 0.000 0.994 172 E CA 0.815 57.201 56.400 -0.024 0.000 0.801 172 E CB -0.203 29.444 29.700 -0.088 0.000 0.743 172 E HN 0.430 nan 8.360 nan 0.000 0.453 173 A N 1.432 124.232 122.820 -0.033 0.000 1.858 173 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 173 A C 2.124 179.720 177.584 0.019 0.000 1.190 173 A CA 1.213 53.271 52.037 0.036 0.000 0.617 173 A CB -0.472 18.522 19.000 -0.009 0.000 0.827 173 A HN 0.125 nan 8.150 nan 0.000 0.443 174 I N 0.172 120.675 120.570 -0.111 0.000 2.208 174 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 174 I C 2.660 178.608 176.117 -0.282 0.000 1.097 174 I CA 2.052 63.196 61.300 -0.260 0.000 1.363 174 I CB -1.585 36.177 38.000 -0.397 0.000 1.051 174 I HN 0.642 nan 8.210 nan 0.000 0.413 175 Q N 0.314 120.042 119.800 -0.120 0.000 2.096 175 Q HA -0.281 4.058 4.340 -0.001 0.000 0.204 175 Q C 2.475 178.523 176.000 0.080 0.000 0.982 175 Q CA 1.901 57.695 55.803 -0.015 0.000 0.850 175 Q CB -0.439 28.334 28.738 0.058 0.000 0.901 175 Q HN 0.498 nan 8.270 nan 0.000 0.422 176 Y N 0.635 120.943 120.300 0.013 0.000 2.145 176 Y HA -0.209 4.340 4.550 -0.000 0.000 0.286 176 Y C 1.801 177.750 175.900 0.082 0.000 1.145 176 Y CA 1.771 59.900 58.100 0.049 0.000 1.148 176 Y CB -0.238 38.254 38.460 0.054 0.000 0.981 176 Y HN 0.125 nan 8.280 nan 0.000 0.507 177 L N -0.806 120.508 121.223 0.152 0.000 2.012 177 L HA -0.333 4.007 4.340 -0.001 0.000 0.210 177 L C 2.507 179.473 176.870 0.160 0.000 1.073 177 L CA 2.016 56.952 54.840 0.159 0.000 0.748 177 L CB -0.867 41.347 42.059 0.258 0.000 0.891 177 L HN 0.392 nan 8.230 nan 0.000 0.431 178 H N -1.044 118.030 119.070 0.008 0.000 2.387 178 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 178 H C 2.537 177.841 175.328 -0.040 0.000 1.090 178 H CA 1.241 57.289 56.048 -0.000 0.000 1.332 178 H CB 0.124 29.898 29.762 0.020 0.000 1.386 178 H HN 0.433 nan 8.280 nan 0.000 0.516 179 S N 1.376 117.107 115.700 0.052 0.000 2.447 179 S HA -0.095 4.375 4.470 -0.001 0.000 0.233 179 S C 1.765 176.297 174.600 -0.113 0.000 1.006 179 S CA 0.942 59.120 58.200 -0.037 0.000 0.957 179 S CB -0.631 62.532 63.200 -0.061 0.000 0.773 179 S HN 0.572 nan 8.310 nan 0.000 0.507 180 I N -1.935 118.529 120.570 -0.177 0.000 3.884 180 I HA 0.464 4.633 4.170 -0.001 0.000 0.330 180 I C -0.325 175.755 176.117 -0.062 0.000 1.451 180 I CA -0.596 60.608 61.300 -0.160 0.000 1.165 180 I CB -1.170 36.668 38.000 -0.269 0.000 1.097 180 I HN 0.027 nan 8.210 nan 0.000 0.404 181 N N 1.677 120.360 118.700 -0.029 0.000 2.756 181 N HA -0.130 4.610 4.740 -0.001 0.000 0.248 181 N C -0.908 174.609 175.510 0.012 0.000 1.062 181 N CA 0.664 53.705 53.050 -0.016 0.000 0.696 181 N CB -1.051 37.423 38.487 -0.022 0.000 0.946 181 N HN 0.558 nan 8.380 nan 0.000 0.548 182 I N -0.009 120.594 120.570 0.055 0.000 2.466 182 I HA 0.620 4.789 4.170 -0.001 0.000 0.289 182 I C 0.082 176.287 176.117 0.147 0.000 1.026 182 I CA -0.876 60.489 61.300 0.109 0.000 1.078 182 I CB 1.850 39.956 38.000 0.178 0.000 1.249 182 I HN 0.141 nan 8.210 nan 0.000 0.429 183 A N 3.848 126.726 122.820 0.097 0.000 2.305 183 A HA 0.379 4.699 4.320 -0.001 0.000 0.322 183 A C 0.278 177.949 177.584 0.145 0.000 1.187 183 A CA -0.268 51.841 52.037 0.120 0.000 0.825 183 A CB 0.499 19.518 19.000 0.032 0.000 1.164 183 A HN 0.920 nan 8.150 nan 0.000 0.498 184 H N 1.350 120.459 119.070 0.065 0.000 2.384 184 H HA 0.065 4.621 4.556 -0.000 0.000 0.300 184 H C 0.909 176.217 175.328 -0.033 0.000 1.057 184 H CA 1.698 57.705 56.048 -0.068 0.000 1.370 184 H CB 0.063 29.723 29.762 -0.169 0.000 1.417 184 H HN 0.771 nan 8.280 nan 0.000 0.527 185 R N -0.747 119.842 120.500 0.148 0.000 3.954 185 R HA -0.185 4.155 4.340 -0.001 0.000 0.422 185 R C -0.726 175.565 176.300 -0.014 0.000 1.091 185 R CA 1.127 57.271 56.100 0.074 0.000 1.168 185 R CB -2.076 28.283 30.300 0.098 0.000 1.752 185 R HN 0.501 nan 8.270 nan 0.000 0.547 186 D N -0.007 120.480 120.400 0.145 0.000 3.216 186 D HA 0.142 4.782 4.640 -0.001 0.000 0.348 186 D C -0.897 175.488 176.300 0.142 0.000 1.407 186 D CA -0.106 53.896 54.000 0.004 0.000 0.744 186 D CB 0.754 41.443 40.800 -0.185 0.000 1.264 186 D HN -0.033 nan 8.370 nan 0.000 0.543 187 V N 2.829 122.773 119.914 0.051 0.000 2.370 187 V HA 0.292 4.412 4.120 -0.001 0.000 0.257 187 V C 0.422 176.479 176.094 -0.062 0.000 1.064 187 V CA 0.177 62.394 62.300 -0.140 0.000 0.975 187 V CB 0.162 31.872 31.823 -0.189 0.000 1.067 187 V HN 0.200 nan 8.190 nan 0.000 0.485 188 K N 4.404 124.772 120.400 -0.054 0.000 2.480 188 K HA 0.661 4.980 4.320 -0.001 0.000 0.258 188 K C -2.574 174.037 176.600 0.019 0.000 0.990 188 K CA -2.034 54.249 56.287 -0.006 0.000 0.857 188 K CB 1.481 33.969 32.500 -0.020 0.000 1.384 188 K HN -0.017 nan 8.250 nan 0.000 0.446 189 P HA -0.251 nan 4.420 nan 0.000 0.218 189 P C 0.276 177.636 177.300 0.100 0.000 1.154 189 P CA 1.652 64.880 63.100 0.214 0.000 0.872 189 P CB 0.097 32.057 31.700 0.433 0.000 0.790 190 E N -1.434 118.805 120.200 0.065 0.000 2.338 190 E HA -0.091 4.259 4.350 -0.001 0.000 0.197 190 E C 1.097 177.710 176.600 0.021 0.000 1.007 190 E CA 0.792 57.220 56.400 0.045 0.000 0.849 190 E CB -0.837 28.879 29.700 0.027 0.000 0.774 190 E HN 0.464 nan 8.360 nan 0.000 0.506 191 N N -0.243 118.454 118.700 -0.005 0.000 2.270 191 N HA 0.148 4.888 4.740 -0.001 0.000 0.198 191 N C -0.678 174.790 175.510 -0.069 0.000 1.117 191 N CA -0.096 52.943 53.050 -0.020 0.000 0.845 191 N CB 0.491 38.968 38.487 -0.018 0.000 0.980 191 N HN 0.013 nan 8.380 nan 0.000 0.486 192 L N 2.154 123.320 121.223 -0.094 0.000 2.324 192 L HA 0.480 4.819 4.340 -0.001 0.000 0.274 192 L C -0.918 175.842 176.870 -0.184 0.000 1.012 192 L CA -0.356 54.382 54.840 -0.170 0.000 0.859 192 L CB 0.906 42.825 42.059 -0.233 0.000 1.224 192 L HN -0.074 nan 8.230 nan 0.000 0.429 193 L N 1.877 122.998 121.223 -0.170 0.000 2.323 193 L HA 0.577 4.917 4.340 -0.001 0.000 0.265 193 L C -1.022 175.730 176.870 -0.197 0.000 1.012 193 L CA -0.960 53.810 54.840 -0.116 0.000 0.820 193 L CB 1.927 43.980 42.059 -0.009 0.000 1.334 193 L HN 0.229 nan 8.230 nan 0.000 0.427 194 Y N -0.767 119.531 120.300 -0.004 0.000 2.419 194 Y HA 0.191 4.740 4.550 -0.000 0.000 0.328 194 Y C 1.548 177.448 175.900 0.001 0.000 1.162 194 Y CA -0.243 57.856 58.100 -0.002 0.000 1.174 194 Y CB 1.933 40.388 38.460 -0.009 0.000 1.228 194 Y HN 0.735 nan 8.280 nan 0.000 0.473 195 T N -2.313 112.357 114.554 0.193 0.000 2.777 195 T HA -0.003 4.346 4.350 -0.001 0.000 0.266 195 T C 0.594 175.336 174.700 0.071 0.000 1.040 195 T CA 1.257 63.414 62.100 0.095 0.000 1.141 195 T CB -0.306 68.600 68.868 0.063 0.000 0.868 195 T HN 0.544 nan 8.240 nan 0.000 0.444 196 S N -0.789 114.957 115.700 0.077 0.000 2.794 196 S HA 0.550 5.019 4.470 -0.001 0.000 0.299 196 S C 0.193 174.794 174.600 0.002 0.000 1.179 196 S CA -1.166 57.052 58.200 0.029 0.000 0.838 196 S CB 1.984 65.189 63.200 0.008 0.000 1.206 196 S HN 0.071 nan 8.310 nan 0.000 0.523 197 K N -0.128 120.260 120.400 -0.021 0.000 2.356 197 K HA 0.184 4.504 4.320 -0.001 0.000 0.195 197 K C 0.070 176.626 176.600 -0.074 0.000 1.037 197 K CA 0.089 56.344 56.287 -0.053 0.000 1.014 197 K CB 0.014 32.495 32.500 -0.032 0.000 0.815 197 K HN 0.449 nan 8.250 nan 0.000 0.507 198 R N 1.789 122.259 120.500 -0.051 0.000 2.640 198 R HA -0.038 4.301 4.340 -0.001 0.000 0.270 198 R C -1.634 174.622 176.300 -0.073 0.000 1.024 198 R CA -0.667 55.404 56.100 -0.049 0.000 1.085 198 R CB 0.054 30.337 30.300 -0.028 0.000 0.963 198 R HN 0.017 nan 8.270 nan 0.000 0.426 199 P HA -0.087 nan 4.420 nan 0.000 0.237 199 P C -0.573 176.685 177.300 -0.069 0.000 1.178 199 P CA 0.989 64.037 63.100 -0.087 0.000 0.766 199 P CB 0.055 31.719 31.700 -0.060 0.000 0.876 200 N N -1.041 117.635 118.700 -0.040 0.000 2.273 200 N HA 0.322 5.062 4.740 -0.001 0.000 0.231 200 N C 0.338 175.856 175.510 0.013 0.000 1.134 200 N CA -0.541 52.502 53.050 -0.011 0.000 0.856 200 N CB -0.031 38.452 38.487 -0.006 0.000 1.068 200 N HN -0.067 nan 8.380 nan 0.000 0.510 201 A N 0.768 123.591 122.820 0.004 0.000 2.466 201 A HA 0.324 4.644 4.320 -0.001 0.000 0.238 201 A C 0.255 177.963 177.584 0.206 0.000 1.074 201 A CA -0.228 51.858 52.037 0.082 0.000 0.774 201 A CB 0.176 19.221 19.000 0.074 0.000 1.015 201 A HN 0.303 nan 8.150 nan 0.000 0.498 202 I N 1.490 122.170 120.570 0.183 0.000 2.396 202 I HA 0.209 4.379 4.170 -0.001 0.000 0.292 202 I C 0.072 176.284 176.117 0.158 0.000 0.999 202 I CA -0.496 60.897 61.300 0.154 0.000 1.310 202 I CB 0.917 38.913 38.000 -0.008 0.000 1.404 202 I HN 0.575 nan 8.210 nan 0.000 0.496 203 L N 7.572 128.833 121.223 0.063 0.000 2.331 203 L HA 0.332 4.671 4.340 -0.001 0.000 0.278 203 L C -0.140 176.696 176.870 -0.056 0.000 1.106 203 L CA 0.394 55.063 54.840 -0.284 0.000 0.824 203 L CB 0.063 41.882 42.059 -0.400 0.000 1.142 203 L HN 0.519 nan 8.230 nan 0.000 0.443 204 K N 4.725 125.051 120.400 -0.123 0.000 2.426 204 K HA 0.498 4.818 4.320 -0.001 0.000 0.251 204 K C -1.582 174.988 176.600 -0.051 0.000 0.941 204 K CA -1.064 55.207 56.287 -0.026 0.000 0.808 204 K CB 2.522 35.024 32.500 0.003 0.000 1.265 204 K HN 0.432 nan 8.250 nan 0.000 0.432 205 L N 1.544 122.758 121.223 -0.016 0.000 2.325 205 L HA 0.451 4.790 4.340 -0.001 0.000 0.279 205 L C -0.268 176.623 176.870 0.035 0.000 1.054 205 L CA 0.367 55.169 54.840 -0.064 0.000 0.804 205 L CB 1.561 43.530 42.059 -0.150 0.000 1.200 205 L HN 0.856 nan 8.230 nan 0.000 0.436 206 T N 0.004 114.578 114.554 0.033 0.000 2.888 206 T HA 0.572 4.921 4.350 -0.001 0.000 0.288 206 T C -0.782 174.015 174.700 0.161 0.000 1.063 206 T CA -0.621 61.571 62.100 0.154 0.000 1.010 206 T CB 1.330 70.284 68.868 0.145 0.000 1.214 206 T HN 0.771 nan 8.240 nan 0.000 0.533 207 D N -0.216 120.337 120.400 0.256 0.000 4.736 207 D HA -0.151 4.489 4.640 -0.001 0.000 0.234 207 D C -1.012 175.288 176.300 -0.001 0.000 1.210 207 D CA 0.158 54.283 54.000 0.209 0.000 1.126 207 D CB -0.958 39.930 40.800 0.146 0.000 0.669 207 D HN 0.557 nan 8.370 nan 0.000 0.319 208 F N 1.185 121.148 119.950 0.021 0.000 2.750 208 F HA 0.365 4.891 4.527 -0.001 0.000 0.297 208 F C 2.118 177.909 175.800 -0.015 0.000 1.138 208 F CA 0.203 58.160 58.000 -0.071 0.000 1.346 208 F CB 0.747 39.740 39.000 -0.011 0.000 0.965 208 F HN 0.387 nan 8.300 nan 0.000 0.514 209 G N -0.929 107.953 108.800 0.137 0.000 2.534 209 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 209 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 209 G C 1.208 176.106 174.900 -0.003 0.000 1.128 209 G CA 0.619 45.780 45.100 0.102 0.000 0.784 209 G HN 0.397 nan 8.290 nan 0.000 0.542 210 F N 0.644 120.523 119.950 -0.119 0.000 2.706 210 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 210 F C 1.649 177.379 175.800 -0.116 0.000 1.096 210 F CA -0.601 57.334 58.000 -0.108 0.000 1.219 210 F CB 0.636 39.564 39.000 -0.120 0.000 1.051 210 F HN 0.125 nan 8.300 nan 0.000 0.568 211 A N 1.644 124.467 122.820 0.006 0.000 2.483 211 A HA 0.316 4.636 4.320 -0.001 0.000 0.238 211 A C 0.142 177.766 177.584 0.067 0.000 1.070 211 A CA 0.255 52.303 52.037 0.018 0.000 0.770 211 A CB 0.267 19.340 19.000 0.121 0.000 1.008 211 A HN 0.279 nan 8.150 nan 0.000 0.497 212 K N 1.300 121.741 120.400 0.068 0.000 2.502 212 K HA 0.318 4.638 4.320 -0.001 0.000 0.257 212 K C -0.841 175.788 176.600 0.049 0.000 0.938 212 K CA -0.493 55.822 56.287 0.047 0.000 0.819 212 K CB 1.694 34.212 32.500 0.029 0.000 1.333 212 K HN 0.857 nan 8.250 nan 0.000 0.434 213 E N 0.670 120.891 120.200 0.035 0.000 2.354 213 E HA 0.028 4.378 4.350 -0.001 0.000 0.269 213 E C 0.448 177.049 176.600 0.001 0.000 1.036 213 E CA 0.047 56.461 56.400 0.024 0.000 0.876 213 E CB 1.062 30.774 29.700 0.020 0.000 1.009 213 E HN 0.662 nan 8.360 nan 0.000 0.416 214 T N -1.382 113.165 114.554 -0.012 0.000 3.107 214 T HA 0.024 4.374 4.350 -0.001 0.000 0.249 214 T C 0.758 175.438 174.700 -0.033 0.000 1.096 214 T CA -0.018 62.062 62.100 -0.033 0.000 1.012 214 T CB -0.023 68.811 68.868 -0.058 0.000 0.977 214 T HN 0.469 nan 8.240 nan 0.000 0.527 228 Y N -1.472 118.455 120.300 -0.622 0.000 2.861 228 Y HA 0.397 4.946 4.550 -0.001 0.000 0.284 228 Y C 0.727 176.518 175.900 -0.181 0.000 1.006 228 Y CA -0.642 57.289 58.100 -0.282 0.000 1.245 228 Y CB -0.159 38.258 38.460 -0.071 0.000 1.415 228 Y HN 0.105 nan 8.280 nan 0.000 0.586 229 Y N -1.152 119.040 120.300 -0.180 0.000 2.527 229 Y HA 0.532 5.081 4.550 -0.001 0.000 0.247 229 Y C 0.110 175.969 175.900 -0.069 0.000 1.138 229 Y CA -1.213 56.794 58.100 -0.154 0.000 1.228 229 Y CB -0.266 38.049 38.460 -0.242 0.000 1.252 229 Y HN -0.038 nan 8.280 nan 0.000 0.531 230 V N 2.637 122.369 119.914 -0.302 0.000 2.572 230 V HA 0.614 4.734 4.120 -0.001 0.000 0.291 230 V C 0.685 176.750 176.094 -0.049 0.000 1.039 230 V CA -0.584 61.630 62.300 -0.144 0.000 1.055 230 V CB 0.338 32.043 31.823 -0.198 0.000 0.969 230 V HN 0.501 nan 8.190 nan 0.000 0.482 231 A N 7.834 130.649 122.820 -0.008 0.000 2.466 231 A HA 0.406 4.726 4.320 -0.001 0.000 0.238 231 A C -1.357 176.226 177.584 -0.002 0.000 1.074 231 A CA -0.629 51.411 52.037 0.005 0.000 0.774 231 A CB -0.283 18.727 19.000 0.016 0.000 1.015 231 A HN 0.809 nan 8.150 nan 0.000 0.498 232 P HA -0.107 nan 4.420 nan 0.000 0.218 232 P C 0.690 177.991 177.300 0.002 0.000 1.149 232 P CA 1.498 64.600 63.100 0.004 0.000 0.817 232 P CB 0.126 31.834 31.700 0.014 0.000 0.785 233 E N -0.638 119.565 120.200 0.006 0.000 2.106 233 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 233 E C 1.770 178.368 176.600 -0.003 0.000 0.984 233 E CA 0.836 57.238 56.400 0.003 0.000 0.806 233 E CB -1.136 28.570 29.700 0.009 0.000 0.750 233 E HN 0.061 nan 8.360 nan 0.000 0.458 234 V N 1.018 120.930 119.914 -0.004 0.000 3.217 234 V HA -0.065 4.055 4.120 -0.001 0.000 0.264 234 V C 1.034 177.119 176.094 -0.015 0.000 1.135 234 V CA 0.823 63.118 62.300 -0.008 0.000 1.142 234 V CB -0.453 31.366 31.823 -0.006 0.000 0.754 234 V HN 0.253 nan 8.190 nan 0.000 0.484 235 L N 1.846 123.059 121.223 -0.017 0.000 2.598 235 L HA 0.586 4.925 4.340 -0.001 0.000 0.241 235 L C 0.758 177.617 176.870 -0.017 0.000 1.244 235 L CA 0.087 54.916 54.840 -0.020 0.000 1.198 235 L CB -0.536 41.510 42.059 -0.022 0.000 1.448 235 L HN 0.373 nan 8.230 nan 0.000 0.406 236 G N 1.382 110.172 108.800 -0.017 0.000 2.777 236 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.686 236 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.686 236 G C -2.324 172.563 174.900 -0.022 0.000 1.177 236 G CA -1.028 44.060 45.100 -0.019 0.000 0.775 236 G HN 0.345 nan 8.290 nan 0.000 0.613 237 P HA 0.102 nan 4.420 nan 0.000 0.198 237 P C 0.594 177.870 177.300 -0.041 0.000 1.043 237 P CA 1.348 64.427 63.100 -0.034 0.000 0.892 237 P CB -0.015 31.661 31.700 -0.041 0.000 0.701 238 E N -1.507 118.661 120.200 -0.053 0.000 7.468 238 E HA -0.125 4.224 4.350 -0.001 0.000 0.282 238 E C -0.012 176.535 176.600 -0.090 0.000 0.816 238 E CA -0.215 56.148 56.400 -0.061 0.000 1.479 238 E CB -0.295 29.380 29.700 -0.043 0.000 0.915 238 E HN 0.265 nan 8.360 nan 0.000 0.264 239 K N 3.843 124.161 120.400 -0.137 0.000 2.918 239 K HA 0.101 4.421 4.320 -0.001 0.000 0.318 239 K C 0.570 177.068 176.600 -0.170 0.000 0.995 239 K CA 0.171 56.291 56.287 -0.278 0.000 1.187 239 K CB -0.124 32.163 32.500 -0.355 0.000 1.413 239 K HN 0.579 nan 8.250 nan 0.000 0.556 240 Y N 0.901 121.184 120.300 -0.028 0.000 2.496 240 Y HA 0.059 4.609 4.550 -0.000 0.000 0.313 240 Y C 1.156 177.036 175.900 -0.034 0.000 1.184 240 Y CA -0.647 57.436 58.100 -0.029 0.000 1.275 240 Y CB -0.117 38.325 38.460 -0.029 0.000 1.103 240 Y HN 0.410 nan 8.280 nan 0.000 0.513 241 D N 1.372 121.803 120.400 0.052 0.000 2.123 241 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 241 D C 1.644 177.951 176.300 0.011 0.000 0.992 241 D CA 1.394 55.410 54.000 0.026 0.000 0.833 241 D CB 0.094 40.887 40.800 -0.012 0.000 0.954 241 D HN 0.436 nan 8.370 nan 0.000 0.455 242 K N 0.708 121.072 120.400 -0.061 0.000 2.062 242 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 242 K C 2.250 178.865 176.600 0.025 0.000 1.051 242 K CA 1.115 57.288 56.287 -0.190 0.000 0.941 242 K CB -0.050 32.187 32.500 -0.439 0.000 0.719 242 K HN 0.067 nan 8.250 nan 0.000 0.440 243 S N 0.399 116.140 115.700 0.068 0.000 2.595 243 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 243 S C 2.095 176.767 174.600 0.120 0.000 0.974 243 S CA 0.964 59.228 58.200 0.106 0.000 0.942 243 S CB -0.728 62.522 63.200 0.084 0.000 0.766 243 S HN 0.476 nan 8.310 nan 0.000 0.536 244 C N 0.939 120.305 119.300 0.110 0.000 2.512 244 C HA 0.138 4.598 4.460 -0.001 0.000 0.276 244 C C 2.061 177.140 174.990 0.149 0.000 1.368 244 C CA 0.421 59.498 59.018 0.098 0.000 1.755 244 C CB -1.007 26.764 27.740 0.053 0.000 2.008 244 C HN 0.480 nan 8.230 nan 0.000 0.511 245 D N 1.191 121.685 120.400 0.157 0.000 2.144 245 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 245 D C 2.208 178.555 176.300 0.078 0.000 0.978 245 D CA 1.270 55.349 54.000 0.132 0.000 0.833 245 D CB -0.324 40.593 40.800 0.195 0.000 0.961 245 D HN 0.398 nan 8.370 nan 0.000 0.470 246 M N -0.335 119.328 119.600 0.105 0.000 2.213 246 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 246 M C 2.078 178.420 176.300 0.071 0.000 1.062 246 M CA 0.780 56.100 55.300 0.033 0.000 1.105 246 M CB -1.196 31.451 32.600 0.078 0.000 1.385 246 M HN 0.334 nan 8.290 nan 0.000 0.417 247 W N 1.389 122.670 121.300 -0.033 0.000 2.354 247 W HA -0.173 4.487 4.660 -0.000 0.000 0.315 247 W C 2.011 178.508 176.519 -0.037 0.000 1.206 247 W CA 1.899 59.227 57.345 -0.029 0.000 1.290 247 W CB -0.593 28.850 29.460 -0.027 0.000 1.152 247 W HN 0.227 nan 8.180 nan 0.000 0.489 248 S N 1.662 117.470 115.700 0.179 0.000 2.374 248 S HA -0.256 4.213 4.470 -0.001 0.000 0.227 248 S C 1.759 176.313 174.600 -0.076 0.000 1.037 248 S CA 1.709 59.939 58.200 0.050 0.000 1.024 248 S CB -0.888 62.345 63.200 0.054 0.000 0.861 248 S HN 0.205 nan 8.310 nan 0.000 0.456 249 L N 1.702 122.857 121.223 -0.113 0.000 2.046 249 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 249 L C 2.437 179.229 176.870 -0.130 0.000 1.077 249 L CA 1.709 56.448 54.840 -0.169 0.000 0.747 249 L CB -1.255 40.599 42.059 -0.342 0.000 0.896 249 L HN 0.366 nan 8.230 nan 0.000 0.432 250 G N -1.537 107.152 108.800 -0.185 0.000 2.421 250 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 250 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 250 G C 1.580 176.338 174.900 -0.237 0.000 1.171 250 G CA 0.983 45.956 45.100 -0.212 0.000 0.775 250 G HN 0.277 nan 8.290 nan 0.000 0.543 251 V N 1.118 120.813 119.914 -0.364 0.000 2.332 251 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 251 V C 2.780 178.864 176.094 -0.017 0.000 1.055 251 V CA 1.631 63.769 62.300 -0.269 0.000 1.038 251 V CB -0.388 31.285 31.823 -0.250 0.000 0.651 251 V HN 0.389 nan 8.190 nan 0.000 0.450 252 I N -0.853 119.739 120.570 0.037 0.000 2.252 252 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 252 I C 2.489 178.742 176.117 0.228 0.000 1.102 252 I CA 1.863 63.273 61.300 0.183 0.000 1.385 252 I CB -0.257 37.823 38.000 0.134 0.000 1.064 252 I HN 0.316 nan 8.210 nan 0.000 0.414 253 M N -0.395 119.299 119.600 0.158 0.000 2.159 253 M HA -0.287 4.193 4.480 -0.001 0.000 0.263 253 M C 2.435 178.862 176.300 0.213 0.000 1.063 253 M CA 1.939 57.355 55.300 0.194 0.000 1.110 253 M CB -0.226 32.470 32.600 0.159 0.000 1.374 253 M HN 0.229 nan 8.290 nan 0.000 0.411 254 Y N 1.041 121.382 120.300 0.068 0.000 2.114 254 Y HA -0.223 4.327 4.550 -0.001 0.000 0.284 254 Y C 1.855 177.804 175.900 0.081 0.000 1.143 254 Y CA 2.153 60.336 58.100 0.138 0.000 1.135 254 Y CB -0.367 38.047 38.460 -0.078 0.000 0.980 254 Y HN 0.200 nan 8.280 nan 0.000 0.499 255 I N -0.241 120.489 120.570 0.268 0.000 2.264 255 I HA -0.343 3.826 4.170 -0.001 0.000 0.248 255 I C 2.382 178.518 176.117 0.032 0.000 1.111 255 I CA 1.269 62.614 61.300 0.074 0.000 1.382 255 I CB -0.494 37.502 38.000 -0.007 0.000 1.060 255 I HN 0.268 nan 8.210 nan 0.000 0.418 256 L N 0.114 121.479 121.223 0.236 0.000 2.265 256 L HA -0.185 4.155 4.340 -0.001 0.000 0.215 256 L C 2.144 179.131 176.870 0.195 0.000 1.117 256 L CA 1.238 56.283 54.840 0.342 0.000 0.782 256 L CB -0.127 42.171 42.059 0.398 0.000 0.914 256 L HN 0.335 nan 8.230 nan 0.000 0.441 257 L N -1.658 119.523 121.223 -0.069 0.000 2.585 257 L HA -0.019 4.320 4.340 -0.001 0.000 0.226 257 L C 1.807 178.285 176.870 -0.653 0.000 1.113 257 L CA 0.057 54.694 54.840 -0.338 0.000 0.876 257 L CB 0.246 41.996 42.059 -0.514 0.000 1.072 257 L HN 0.483 nan 8.230 nan 0.000 0.468 258 C N -4.935 114.004 119.300 -0.601 0.000 4.272 258 C HA 0.630 5.090 4.460 -0.001 0.000 0.504 258 C C 1.525 176.277 174.990 -0.397 0.000 1.555 258 C CA 0.164 58.774 59.018 -0.680 0.000 2.276 258 C CB 0.714 27.785 27.740 -1.115 0.000 3.414 258 C HN 0.511 nan 8.230 nan 0.000 0.636 259 G N 0.695 109.294 108.800 -0.335 0.000 2.201 259 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.212 259 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.212 259 G C -0.298 174.507 174.900 -0.158 0.000 0.994 259 G CA 0.588 45.552 45.100 -0.227 0.000 0.644 259 G HN 1.452 nan 8.290 nan 0.000 0.508 260 Y N -0.702 119.591 120.300 -0.011 0.000 2.576 260 Y HA 0.868 5.418 4.550 -0.001 0.000 0.346 260 Y C -2.655 173.344 175.900 0.166 0.000 1.018 260 Y CA -3.159 54.983 58.100 0.071 0.000 1.050 260 Y CB 0.916 39.445 38.460 0.115 0.000 1.280 260 Y HN 0.050 nan 8.280 nan 0.000 0.474 261 P HA 0.161 nan 4.420 nan 0.000 0.274 261 P C -2.276 174.767 177.300 -0.428 0.000 1.237 261 P CA -1.716 61.359 63.100 -0.041 0.000 0.793 261 P CB 1.293 32.981 31.700 -0.020 0.000 0.977 262 P HA 0.028 nan 4.420 nan 0.000 0.225 262 P C -0.163 176.389 177.300 -1.247 0.000 1.156 262 P CA 1.080 63.174 63.100 -1.676 0.000 0.787 262 P CB 0.143 30.418 31.700 -2.375 0.000 0.802 263 F N -1.168 118.533 119.950 -0.415 0.000 2.449 263 F HA 0.390 4.916 4.527 -0.000 0.000 0.342 263 F C 1.017 176.743 175.800 -0.123 0.000 1.127 263 F CA -1.068 56.818 58.000 -0.191 0.000 0.975 263 F CB 1.134 40.095 39.000 -0.065 0.000 1.146 263 F HN -0.212 nan 8.300 nan 0.000 0.444 264 Y N 0.525 120.936 120.300 0.185 0.000 2.771 264 Y HA 0.340 4.889 4.550 -0.001 0.000 0.389 264 Y C 1.185 177.144 175.900 0.097 0.000 1.289 264 Y CA -0.491 57.680 58.100 0.119 0.000 1.485 264 Y CB 0.422 38.930 38.460 0.081 0.000 1.596 264 Y HN 0.504 nan 8.280 nan 0.000 0.721 274 G N 0.864 109.675 108.800 0.018 0.000 2.920 274 G HA2 0.032 3.991 3.960 -0.001 0.000 0.208 274 G HA3 0.032 3.991 3.960 -0.001 0.000 0.208 274 G C 1.251 176.177 174.900 0.043 0.000 1.159 274 G CA 0.781 45.896 45.100 0.024 0.000 0.784 274 G HN 0.353 nan 8.290 nan 0.000 0.535 275 M N 0.124 119.754 119.600 0.050 0.000 2.193 275 M HA 0.133 4.612 4.480 -0.001 0.000 0.265 275 M C 2.414 178.716 176.300 0.002 0.000 1.071 275 M CA 1.369 56.712 55.300 0.070 0.000 1.140 275 M CB -0.172 32.481 32.600 0.089 0.000 1.369 275 M HN 0.160 nan 8.290 nan 0.000 0.423 276 K N -0.182 120.204 120.400 -0.023 0.000 2.113 276 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 276 K C 1.595 178.143 176.600 -0.086 0.000 1.047 276 K CA 2.291 58.537 56.287 -0.067 0.000 0.928 276 K CB -0.148 32.322 32.500 -0.051 0.000 0.716 276 K HN 0.599 nan 8.250 nan 0.000 0.446 277 T N -1.335 113.190 114.554 -0.048 0.000 2.942 277 T HA 0.004 4.353 4.350 -0.001 0.000 0.265 277 T C 1.750 176.429 174.700 -0.034 0.000 1.062 277 T CA 0.454 62.529 62.100 -0.042 0.000 1.139 277 T CB -0.140 68.717 68.868 -0.018 0.000 0.883 277 T HN 0.230 nan 8.240 nan 0.000 0.468 278 R N 0.481 120.981 120.500 -0.000 0.000 2.189 278 R HA 0.186 4.526 4.340 -0.001 0.000 0.223 278 R C 2.195 178.462 176.300 -0.055 0.000 1.092 278 R CA 0.846 56.987 56.100 0.069 0.000 0.989 278 R CB -0.475 29.946 30.300 0.200 0.000 0.876 278 R HN 0.448 nan 8.270 nan 0.000 0.457 279 I N 0.691 121.067 120.570 -0.324 0.000 2.333 279 I HA -0.221 3.948 4.170 -0.001 0.000 0.246 279 I C 2.514 178.423 176.117 -0.347 0.000 1.106 279 I CA 1.080 61.961 61.300 -0.699 0.000 1.411 279 I CB -0.138 37.473 38.000 -0.648 0.000 1.082 279 I HN 0.125 nan 8.210 nan 0.000 0.420 280 R N 0.620 120.983 120.500 -0.228 0.000 2.148 280 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 280 R C 1.988 178.242 176.300 -0.076 0.000 1.088 280 R CA 1.028 57.030 56.100 -0.163 0.000 0.985 280 R CB -0.356 29.861 30.300 -0.137 0.000 0.880 280 R HN 0.204 nan 8.270 nan 0.000 0.451 281 M N 0.546 120.125 119.600 -0.035 0.000 2.349 281 M HA 0.140 4.620 4.480 -0.001 0.000 0.266 281 M C 0.992 177.337 176.300 0.074 0.000 1.076 281 M CA 1.421 56.730 55.300 0.014 0.000 1.126 281 M CB -0.454 32.159 32.600 0.022 0.000 1.392 281 M HN 0.622 nan 8.290 nan 0.000 0.440 282 G N 2.018 110.910 108.800 0.153 0.000 2.212 282 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.255 282 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.255 282 G C -0.207 174.878 174.900 0.309 0.000 1.062 282 G CA -0.097 45.212 45.100 0.349 0.000 0.815 282 G HN 0.507 nan 8.290 nan 0.000 0.497 283 Q N -0.389 119.612 119.800 0.335 0.000 2.390 283 Q HA 0.620 4.959 4.340 -0.001 0.000 0.249 283 Q C 0.010 176.160 176.000 0.250 0.000 0.996 283 Q CA -0.616 55.286 55.803 0.165 0.000 0.899 283 Q CB 0.608 29.419 28.738 0.122 0.000 1.216 283 Q HN 0.780 nan 8.270 nan 0.000 0.465 284 Y N -0.503 119.733 120.300 -0.107 0.000 2.670 284 Y HA 0.697 5.246 4.550 -0.001 0.000 0.334 284 Y C -0.897 174.772 175.900 -0.385 0.000 1.185 284 Y CA -1.280 56.608 58.100 -0.352 0.000 1.053 284 Y CB 1.501 39.480 38.460 -0.802 0.000 1.298 284 Y HN 0.314 nan 8.280 nan 0.000 0.459 285 E N 0.035 120.077 120.200 -0.262 0.000 2.450 285 E HA 0.510 4.860 4.350 -0.001 0.000 0.272 285 E C -1.975 174.280 176.600 -0.575 0.000 0.967 285 E CA -1.101 55.055 56.400 -0.406 0.000 0.818 285 E CB 2.435 32.044 29.700 -0.151 0.000 1.401 285 E HN 0.558 nan 8.360 nan 0.000 0.450 286 F N 1.821 121.608 119.950 -0.271 0.000 2.366 286 F HA 0.301 4.828 4.527 -0.001 0.000 0.328 286 F C -2.042 173.657 175.800 -0.169 0.000 1.180 286 F CA -1.799 55.788 58.000 -0.688 0.000 1.232 286 F CB 0.534 39.087 39.000 -0.746 0.000 1.513 286 F HN 0.023 nan 8.300 nan 0.000 0.540 287 P HA 0.065 nan 4.420 nan 0.000 0.272 287 P C -0.348 177.158 177.300 0.343 0.000 1.223 287 P CA -0.225 63.033 63.100 0.264 0.000 0.784 287 P CB 0.834 32.689 31.700 0.259 0.000 0.923 288 N N 2.270 121.092 118.700 0.204 0.000 2.483 288 N HA 0.160 4.900 4.740 -0.001 0.000 0.269 288 N C -1.312 174.258 175.510 0.099 0.000 1.209 288 N CA -1.280 51.856 53.050 0.143 0.000 0.969 288 N CB -0.060 38.485 38.487 0.096 0.000 1.173 288 N HN 0.381 nan 8.380 nan 0.000 0.475 289 P HA 0.089 nan 4.420 nan 0.000 0.240 289 P C 0.305 177.466 177.300 -0.232 0.000 1.190 289 P CA 0.721 63.801 63.100 -0.033 0.000 0.781 289 P CB 0.560 32.269 31.700 0.016 0.000 0.931 290 E N -0.212 119.787 120.200 -0.336 0.000 2.077 290 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 290 E C 1.224 177.559 176.600 -0.442 0.000 0.989 290 E CA 1.461 57.474 56.400 -0.644 0.000 0.800 290 E CB -0.774 28.655 29.700 -0.452 0.000 0.746 290 E HN 0.399 nan 8.360 nan 0.000 0.452 291 W N 0.426 121.655 121.300 -0.117 0.000 3.290 291 W HA 0.121 4.780 4.660 -0.001 0.000 0.287 291 W C 1.874 178.351 176.519 -0.070 0.000 1.288 291 W CA 0.548 57.842 57.345 -0.085 0.000 1.725 291 W CB 0.069 29.529 29.460 0.000 0.000 1.103 291 W HN 0.023 nan 8.180 nan 0.000 0.670 292 S N -0.116 115.649 115.700 0.108 0.000 2.447 292 S HA -0.158 4.312 4.470 -0.001 0.000 0.233 292 S C 1.385 176.009 174.600 0.041 0.000 1.006 292 S CA 1.175 59.420 58.200 0.075 0.000 0.957 292 S CB -0.268 62.967 63.200 0.059 0.000 0.773 292 S HN 0.323 nan 8.310 nan 0.000 0.507 293 E N 1.224 121.434 120.200 0.016 0.000 2.318 293 E HA 0.163 4.513 4.350 -0.001 0.000 0.193 293 E C 0.197 176.789 176.600 -0.012 0.000 0.998 293 E CA 0.069 56.471 56.400 0.004 0.000 0.859 293 E CB -0.208 29.493 29.700 0.001 0.000 0.812 293 E HN 0.349 nan 8.360 nan 0.000 0.492 294 V N 3.874 123.775 119.914 -0.021 0.000 2.521 294 V HA -0.017 4.102 4.120 -0.001 0.000 0.286 294 V C 0.763 176.835 176.094 -0.036 0.000 1.034 294 V CA -0.256 62.021 62.300 -0.037 0.000 1.045 294 V CB 0.760 32.565 31.823 -0.030 0.000 0.974 294 V HN 0.182 nan 8.190 nan 0.000 0.480 295 S N 3.004 118.674 115.700 -0.049 0.000 2.568 295 S HA 0.034 4.504 4.470 -0.001 0.000 0.282 295 S C 1.024 175.556 174.600 -0.114 0.000 1.338 295 S CA -0.118 58.049 58.200 -0.055 0.000 1.045 295 S CB 0.868 64.058 63.200 -0.016 0.000 0.873 295 S HN 0.819 nan 8.310 nan 0.000 0.516 296 E N 0.960 121.104 120.200 -0.094 0.000 2.204 296 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 296 E C 1.785 178.307 176.600 -0.132 0.000 0.990 296 E CA 1.651 57.978 56.400 -0.123 0.000 0.821 296 E CB -0.273 29.383 29.700 -0.073 0.000 0.750 296 E HN 0.850 nan 8.360 nan 0.000 0.477 297 E N -0.538 119.605 120.200 -0.094 0.000 2.118 297 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 297 E C 1.762 178.250 176.600 -0.187 0.000 0.992 297 E CA 1.549 57.911 56.400 -0.063 0.000 0.804 297 E CB 0.169 29.880 29.700 0.018 0.000 0.741 297 E HN 0.255 nan 8.360 nan 0.000 0.458 298 V N 0.905 120.597 119.914 -0.370 0.000 2.407 298 V HA -0.162 3.958 4.120 -0.001 0.000 0.245 298 V C 2.201 178.028 176.094 -0.445 0.000 1.041 298 V CA 1.538 63.452 62.300 -0.644 0.000 1.040 298 V CB -0.388 30.941 31.823 -0.824 0.000 0.671 298 V HN 0.155 nan 8.190 nan 0.000 0.455 299 K N -0.443 119.704 120.400 -0.422 0.000 2.103 299 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 299 K C 2.153 178.579 176.600 -0.290 0.000 1.048 299 K CA 1.841 57.756 56.287 -0.621 0.000 0.930 299 K CB -0.293 31.674 32.500 -0.887 0.000 0.716 299 K HN 0.248 nan 8.250 nan 0.000 0.444 300 M N 0.763 120.253 119.600 -0.184 0.000 2.132 300 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 300 M C 1.882 178.173 176.300 -0.016 0.000 1.065 300 M CA 1.152 56.421 55.300 -0.052 0.000 1.122 300 M CB -0.286 32.302 32.600 -0.019 0.000 1.365 300 M HN 0.114 nan 8.290 nan 0.000 0.411 301 L N -0.139 121.027 121.223 -0.095 0.000 2.017 301 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 301 L C 2.078 178.919 176.870 -0.048 0.000 1.073 301 L CA 1.862 56.630 54.840 -0.121 0.000 0.745 301 L CB -0.716 41.081 42.059 -0.437 0.000 0.894 301 L HN 0.364 nan 8.230 nan 0.000 0.432 302 I N -0.730 119.800 120.570 -0.066 0.000 2.208 302 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 302 I C 2.698 178.866 176.117 0.085 0.000 1.097 302 I CA 1.290 62.603 61.300 0.022 0.000 1.363 302 I CB -0.397 37.668 38.000 0.108 0.000 1.051 302 I HN 0.264 nan 8.210 nan 0.000 0.413 303 R N 0.507 121.115 120.500 0.180 0.000 2.127 303 R HA -0.217 4.123 4.340 -0.001 0.000 0.238 303 R C 1.873 178.268 176.300 0.159 0.000 1.134 303 R CA 1.848 58.094 56.100 0.244 0.000 0.975 303 R CB -0.316 30.118 30.300 0.224 0.000 0.865 303 R HN 0.367 nan 8.270 nan 0.000 0.447 304 N N -0.451 118.315 118.700 0.110 0.000 2.415 304 N HA 0.023 4.763 4.740 -0.001 0.000 0.176 304 N C 1.344 176.918 175.510 0.106 0.000 1.042 304 N CA 0.265 53.380 53.050 0.108 0.000 0.902 304 N CB 0.297 38.848 38.487 0.107 0.000 0.986 304 N HN 0.108 nan 8.380 nan 0.000 0.447 305 L N -0.306 120.960 121.223 0.071 0.000 2.307 305 L HA 0.124 4.463 4.340 -0.001 0.000 0.211 305 L C 0.900 177.781 176.870 0.018 0.000 1.099 305 L CA 0.484 55.349 54.840 0.042 0.000 0.816 305 L CB 0.059 42.108 42.059 -0.016 0.000 0.952 305 L HN 0.170 nan 8.230 nan 0.000 0.455 306 L N 0.233 121.422 121.223 -0.056 0.000 2.737 306 L HA 0.114 4.453 4.340 -0.001 0.000 0.236 306 L C 0.331 177.380 176.870 0.298 0.000 1.219 306 L CA -0.040 54.706 54.840 -0.156 0.000 1.021 306 L CB -0.307 41.459 42.059 -0.488 0.000 1.291 306 L HN 0.084 nan 8.230 nan 0.000 0.470 307 K N 0.465 121.037 120.400 0.287 0.000 2.368 307 K HA 0.039 4.359 4.320 -0.001 0.000 0.282 307 K C 1.461 178.233 176.600 0.286 0.000 1.035 307 K CA 0.112 56.555 56.287 0.260 0.000 0.973 307 K CB 1.283 33.877 32.500 0.158 0.000 0.957 307 K HN 0.148 nan 8.250 nan 0.000 0.474 308 T N -1.133 113.548 114.554 0.211 0.000 2.951 308 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 308 T C 0.742 175.418 174.700 -0.040 0.000 1.073 308 T CA 0.541 62.689 62.100 0.080 0.000 1.134 308 T CB 0.030 68.920 68.868 0.037 0.000 0.884 308 T HN 0.465 nan 8.240 nan 0.000 0.479 309 E N 3.589 123.780 120.200 -0.015 0.000 2.129 309 E HA 0.218 4.568 4.350 -0.001 0.000 0.283 309 E C -1.521 175.016 176.600 -0.105 0.000 1.080 309 E CA -3.040 53.312 56.400 -0.081 0.000 0.867 309 E CB 1.202 30.875 29.700 -0.045 0.000 1.056 309 E HN 0.096 nan 8.360 nan 0.000 0.404 310 P HA -0.203 nan 4.420 nan 0.000 0.217 310 P C 0.931 178.152 177.300 -0.131 0.000 1.148 310 P CA 1.644 64.603 63.100 -0.236 0.000 0.828 310 P CB 0.013 31.379 31.700 -0.556 0.000 0.783 311 T N -3.738 110.735 114.554 -0.135 0.000 3.043 311 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 311 T C 1.978 176.685 174.700 0.012 0.000 1.094 311 T CA 0.541 62.623 62.100 -0.029 0.000 1.127 311 T CB -0.784 68.080 68.868 -0.006 0.000 0.905 311 T HN 0.129 nan 8.240 nan 0.000 0.490 312 Q N 0.294 120.099 119.800 0.008 0.000 2.364 312 Q HA 0.116 4.455 4.340 -0.001 0.000 0.207 312 Q C 1.152 177.189 176.000 0.062 0.000 0.970 312 Q CA 0.308 56.133 55.803 0.037 0.000 0.888 312 Q CB 0.041 28.802 28.738 0.039 0.000 0.951 312 Q HN 0.495 nan 8.270 nan 0.000 0.469 313 R N 0.775 121.315 120.500 0.066 0.000 2.594 313 R HA 0.143 4.482 4.340 -0.001 0.000 0.272 313 R C 0.069 176.429 176.300 0.100 0.000 1.074 313 R CA -0.153 56.006 56.100 0.097 0.000 1.105 313 R CB 0.506 30.870 30.300 0.108 0.000 1.008 313 R HN 0.112 nan 8.270 nan 0.000 0.472 314 M N 2.383 122.054 119.600 0.118 0.000 2.248 314 M HA 0.025 4.504 4.480 -0.001 0.000 0.337 314 M C 0.017 176.400 176.300 0.138 0.000 1.121 314 M CA 0.319 55.701 55.300 0.137 0.000 1.155 314 M CB 0.823 33.529 32.600 0.176 0.000 1.514 314 M HN 0.758 nan 8.290 nan 0.000 0.452 315 T N 1.425 116.065 114.554 0.144 0.000 2.874 315 T HA 0.222 4.572 4.350 -0.001 0.000 0.281 315 T C 0.862 175.668 174.700 0.177 0.000 0.994 315 T CA -0.889 61.301 62.100 0.150 0.000 1.015 315 T CB 0.990 69.938 68.868 0.133 0.000 1.028 315 T HN 0.720 nan 8.240 nan 0.000 0.523 316 I N 1.211 121.885 120.570 0.172 0.000 2.361 316 I HA -0.068 4.102 4.170 -0.001 0.000 0.251 316 I C 2.332 178.570 176.117 0.201 0.000 1.133 316 I CA 1.728 63.112 61.300 0.139 0.000 1.413 316 I CB -0.773 37.237 38.000 0.017 0.000 1.073 316 I HN 0.902 nan 8.210 nan 0.000 0.424 317 T N 0.080 114.734 114.554 0.168 0.000 2.812 317 T HA -0.135 4.215 4.350 -0.001 0.000 0.264 317 T C 1.718 176.512 174.700 0.157 0.000 1.042 317 T CA 1.555 63.742 62.100 0.145 0.000 1.140 317 T CB -0.234 68.700 68.868 0.110 0.000 0.870 317 T HN 0.445 nan 8.240 nan 0.000 0.445 318 E N 0.284 120.585 120.200 0.168 0.000 2.110 318 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 318 E C 1.772 178.504 176.600 0.220 0.000 0.988 318 E CA 0.930 57.430 56.400 0.167 0.000 0.804 318 E CB -0.236 29.560 29.700 0.161 0.000 0.745 318 E HN 0.514 nan 8.360 nan 0.000 0.458 319 F N 0.821 120.834 119.950 0.105 0.000 2.128 319 F HA -0.135 4.392 4.527 -0.001 0.000 0.295 319 F C 2.037 177.908 175.800 0.118 0.000 1.100 319 F CA 1.041 59.107 58.000 0.111 0.000 1.260 319 F CB 0.080 39.121 39.000 0.068 0.000 1.009 319 F HN -0.073 nan 8.300 nan 0.000 0.476 320 M N 0.383 120.119 119.600 0.227 0.000 2.460 320 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 320 M C 1.121 177.430 176.300 0.015 0.000 1.071 320 M CA 0.934 56.285 55.300 0.084 0.000 1.096 320 M CB -1.258 31.433 32.600 0.151 0.000 1.408 320 M HN 0.232 nan 8.290 nan 0.000 0.463 321 N N -0.814 117.914 118.700 0.047 0.000 2.373 321 N HA -0.042 4.697 4.740 -0.001 0.000 0.181 321 N C 0.483 176.009 175.510 0.026 0.000 1.082 321 N CA 0.171 53.240 53.050 0.033 0.000 0.885 321 N CB -0.093 38.420 38.487 0.044 0.000 0.977 321 N HN 0.368 nan 8.380 nan 0.000 0.462 322 H N 3.391 122.417 119.070 -0.074 0.000 2.964 322 H HA 0.020 4.576 4.556 -0.001 0.000 0.328 322 H C -1.353 173.950 175.328 -0.041 0.000 1.030 322 H CA -0.844 55.169 56.048 -0.059 0.000 1.445 322 H CB 1.388 31.086 29.762 -0.108 0.000 1.449 322 H HN 0.020 nan 8.280 nan 0.000 0.581 323 P HA -0.195 nan 4.420 nan 0.000 0.217 323 P C 1.581 178.989 177.300 0.180 0.000 1.148 323 P CA 1.185 64.301 63.100 0.026 0.000 0.828 323 P CB -0.173 31.491 31.700 -0.061 0.000 0.783 324 W N 0.525 121.976 121.300 0.251 0.000 2.402 324 W HA -0.101 4.558 4.660 -0.001 0.000 0.286 324 W C 1.936 178.424 176.519 -0.052 0.000 1.221 324 W CA 1.107 58.500 57.345 0.079 0.000 1.257 324 W CB -0.270 29.208 29.460 0.031 0.000 1.120 324 W HN -0.225 nan 8.180 nan 0.000 0.551 325 I N -0.635 119.934 120.570 -0.000 0.000 2.494 325 I HA -0.203 3.967 4.170 -0.001 0.000 0.250 325 I C 2.306 178.326 176.117 -0.161 0.000 1.112 325 I CA 0.855 62.029 61.300 -0.210 0.000 1.438 325 I CB -1.374 36.425 38.000 -0.335 0.000 1.111 325 I HN -0.010 nan 8.210 nan 0.000 0.431 326 M N 0.644 120.196 119.600 -0.081 0.000 2.082 326 M HA -0.211 4.268 4.480 -0.001 0.000 0.258 326 M C 0.664 176.916 176.300 -0.080 0.000 1.071 326 M CA 1.826 57.090 55.300 -0.061 0.000 1.103 326 M CB -0.868 31.713 32.600 -0.031 0.000 1.307 326 M HN 0.230 nan 8.290 nan 0.000 0.409 327 Q N -0.266 119.480 119.800 -0.089 0.000 2.834 327 Q HA 0.217 4.557 4.340 -0.001 0.000 0.271 327 Q C 1.018 176.918 176.000 -0.166 0.000 1.196 327 Q CA -0.347 55.397 55.803 -0.100 0.000 1.063 327 Q CB 0.528 29.226 28.738 -0.067 0.000 1.265 327 Q HN 0.199 nan 8.270 nan 0.000 0.526 328 S N 0.017 115.594 115.700 -0.206 0.000 2.383 328 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 328 S C 1.876 176.338 174.600 -0.231 0.000 1.030 328 S CA 1.911 59.935 58.200 -0.292 0.000 1.002 328 S CB -0.144 62.909 63.200 -0.245 0.000 0.829 328 S HN 0.775 nan 8.310 nan 0.000 0.467 329 T N -0.466 113.997 114.554 -0.152 0.000 3.148 329 T HA 0.173 4.523 4.350 -0.001 0.000 0.253 329 T C 1.012 175.654 174.700 -0.096 0.000 1.134 329 T CA 0.384 62.415 62.100 -0.114 0.000 1.051 329 T CB -0.121 68.699 68.868 -0.081 0.000 0.959 329 T HN 0.418 nan 8.240 nan 0.000 0.525 330 K N 1.116 121.454 120.400 -0.103 0.000 2.438 330 K HA 0.301 4.621 4.320 -0.001 0.000 0.205 330 K C -0.450 176.108 176.600 -0.070 0.000 1.033 330 K CA -0.258 55.986 56.287 -0.071 0.000 1.089 330 K CB 0.709 33.178 32.500 -0.052 0.000 0.857 330 K HN 0.197 nan 8.250 nan 0.000 0.522 331 V N 4.518 124.361 119.914 -0.119 0.000 2.498 331 V HA 0.217 4.337 4.120 -0.001 0.000 0.279 331 V C -2.080 173.975 176.094 -0.065 0.000 1.048 331 V CA -1.847 60.391 62.300 -0.104 0.000 0.967 331 V CB 1.058 32.710 31.823 -0.286 0.000 0.988 331 V HN 0.311 nan 8.190 nan 0.000 0.473 332 P HA -0.024 nan 4.420 nan 0.000 0.265 332 P C -0.025 177.251 177.300 -0.040 0.000 1.187 332 P CA 0.118 63.209 63.100 -0.015 0.000 0.766 332 P CB 0.583 32.291 31.700 0.014 0.000 0.820 333 Q N 0.095 119.866 119.800 -0.049 0.000 2.373 333 Q HA -0.003 4.337 4.340 -0.001 0.000 0.206 333 Q C 0.752 176.713 176.000 -0.065 0.000 0.942 333 Q CA 0.312 56.075 55.803 -0.067 0.000 0.953 333 Q CB -0.573 28.130 28.738 -0.059 0.000 1.022 333 Q HN 0.545 nan 8.270 nan 0.000 0.502 334 T N 2.210 116.735 114.554 -0.048 0.000 2.849 334 T HA 0.062 4.412 4.350 -0.001 0.000 0.289 334 T C -2.460 172.203 174.700 -0.061 0.000 1.010 334 T CA -1.051 61.024 62.100 -0.041 0.000 1.161 334 T CB 0.596 69.451 68.868 -0.021 0.000 0.989 334 T HN -0.017 nan 8.240 nan 0.000 0.523 335 P HA 0.399 nan 4.420 nan 0.000 0.279 335 P C -0.850 176.433 177.300 -0.028 0.000 1.239 335 P CA -0.781 62.287 63.100 -0.053 0.000 0.789 335 P CB 0.601 32.272 31.700 -0.049 0.000 0.933 336 L N 2.621 123.837 121.223 -0.012 0.000 2.304 336 L HA 0.353 4.693 4.340 -0.001 0.000 0.268 336 L C 1.501 178.433 176.870 0.103 0.000 1.010 336 L CA -0.546 54.324 54.840 0.049 0.000 0.813 336 L CB -0.073 41.990 42.059 0.006 0.000 1.315 336 L HN 0.418 nan 8.230 nan 0.000 0.445 337 H N -0.967 118.057 119.070 -0.076 0.000 2.548 337 H HA 0.048 4.603 4.556 -0.001 0.000 0.265 337 H C 1.470 176.777 175.328 -0.035 0.000 0.969 337 H CA 0.812 56.832 56.048 -0.046 0.000 1.155 337 H CB -0.126 29.604 29.762 -0.052 0.000 1.394 337 H HN 0.633 nan 8.280 nan 0.000 0.570 338 T N -0.573 114.035 114.554 0.091 0.000 2.649 338 T HA -0.295 4.055 4.350 -0.001 0.000 0.268 338 T C 2.310 176.984 174.700 -0.043 0.000 1.036 338 T CA 1.876 63.985 62.100 0.015 0.000 1.157 338 T CB -0.446 68.483 68.868 0.102 0.000 0.861 338 T HN 0.374 nan 8.240 nan 0.000 0.445 339 S N 0.208 115.896 115.700 -0.019 0.000 2.359 339 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 339 S C 2.209 176.769 174.600 -0.066 0.000 1.035 339 S CA 1.381 59.539 58.200 -0.070 0.000 1.018 339 S CB -0.219 62.967 63.200 -0.023 0.000 0.876 339 S HN 0.428 nan 8.310 nan 0.000 0.448 340 R N 0.114 120.592 120.500 -0.037 0.000 2.080 340 R HA 0.037 4.377 4.340 -0.001 0.000 0.222 340 R C 2.136 178.415 176.300 -0.034 0.000 1.107 340 R CA 1.302 57.381 56.100 -0.035 0.000 0.980 340 R CB -0.449 29.835 30.300 -0.027 0.000 0.879 340 R HN 0.372 nan 8.270 nan 0.000 0.439 341 V N 1.780 121.689 119.914 -0.007 0.000 2.568 341 V HA -0.240 3.879 4.120 -0.001 0.000 0.253 341 V C 2.230 178.266 176.094 -0.097 0.000 1.072 341 V CA 1.167 63.467 62.300 0.001 0.000 1.084 341 V CB -0.452 31.418 31.823 0.078 0.000 0.676 341 V HN 0.260 nan 8.190 nan 0.000 0.469 342 L N 0.682 121.804 121.223 -0.169 0.000 2.068 342 L HA -0.088 4.251 4.340 -0.001 0.000 0.204 342 L C 2.578 179.285 176.870 -0.272 0.000 1.076 342 L CA 1.983 56.629 54.840 -0.323 0.000 0.753 342 L CB -0.755 41.109 42.059 -0.324 0.000 0.910 342 L HN 0.462 nan 8.230 nan 0.000 0.439 343 K N -1.107 119.198 120.400 -0.158 0.000 2.155 343 K HA -0.167 4.153 4.320 -0.001 0.000 0.203 343 K C 1.778 178.332 176.600 -0.076 0.000 1.052 343 K CA 1.349 57.573 56.287 -0.105 0.000 0.948 343 K CB -0.520 31.940 32.500 -0.067 0.000 0.728 343 K HN 0.275 nan 8.250 nan 0.000 0.448 344 E N 0.818 120.979 120.200 -0.065 0.000 2.515 344 E HA -0.127 4.222 4.350 -0.001 0.000 0.201 344 E C -0.030 176.550 176.600 -0.033 0.000 1.071 344 E CA 0.443 56.822 56.400 -0.035 0.000 0.880 344 E CB 0.208 29.897 29.700 -0.018 0.000 0.828 344 E HN 0.223 nan 8.360 nan 0.000 0.540 345 D N -0.591 119.768 120.400 -0.068 0.000 2.908 345 D HA 0.083 4.723 4.640 -0.001 0.000 0.361 345 D C 0.482 176.758 176.300 -0.040 0.000 1.416 345 D CA -0.097 53.876 54.000 -0.044 0.000 0.796 345 D CB 0.316 41.083 40.800 -0.055 0.000 1.185 345 D HN -0.093 nan 8.370 nan 0.000 0.451 346 K N 0.259 120.649 120.400 -0.017 0.000 2.209 346 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 346 K C 1.669 178.342 176.600 0.122 0.000 1.048 346 K CA 1.149 57.456 56.287 0.034 0.000 0.940 346 K CB 0.468 32.984 32.500 0.026 0.000 0.729 346 K HN 0.104 nan 8.250 nan 0.000 0.451 347 E N 0.836 121.098 120.200 0.102 0.000 1.996 347 E HA -0.206 4.143 4.350 -0.001 0.000 0.197 347 E C 1.062 177.756 176.600 0.156 0.000 1.002 347 E CA 1.441 57.907 56.400 0.109 0.000 0.840 347 E CB -0.619 29.127 29.700 0.077 0.000 0.786 347 E HN 0.424 nan 8.360 nan 0.000 0.469 348 R N 0.249 120.854 120.500 0.175 0.000 4.160 348 R HA 0.087 4.427 4.340 -0.001 0.000 0.216 348 R C 0.661 177.156 176.300 0.326 0.000 2.009 348 R CA 0.064 56.284 56.100 0.200 0.000 1.664 348 R CB -0.870 29.538 30.300 0.181 0.000 1.216 348 R HN 0.274 nan 8.270 nan 0.000 0.648 349 W N 0.921 122.241 121.300 0.034 0.000 2.075 349 W HA 0.218 4.877 4.660 -0.000 0.000 0.332 349 W C -0.624 175.914 176.519 0.032 0.000 0.905 349 W CA 0.094 57.457 57.345 0.030 0.000 2.126 349 W CB 0.664 30.137 29.460 0.022 0.000 1.143 349 W HN 0.411 nan 8.180 nan 0.000 0.542 350 E N 0.000 120.257 120.200 0.095 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 350 E CA 0.000 56.428 56.400 0.047 0.000 0.976 350 E CB 0.000 29.743 29.700 0.072 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440