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 1zq9_1_B DATA FIRST_RESID 36 DATA SEQUENCE QHILKNPLII NSIIDKAALR PTDVVLEVGP GTGNMTVKLL EKAKKVVACE DATA SEQUENCE LDPRLVAELH KRVQGTPVAS KLQVLVGDVL KTDLPFFDTC VANLPYQISS DATA SEQUENCE PFVFKLLLHR PFFRCAILMF QREFALRLVA KPGDKLYCRL SINTQLLARV DATA SEQUENCE DHLMKVGKNN FRPPPKVESS VVRIEPKNPP PPINFQEWDG LVRITFVRKN DATA SEQUENCE KTLSAAFKSS AVQQLLEKNY RIHCSVHNII IPEDFSIADK IQQILTSTGF DATA SEQUENCE SDKRARSMDI DDFIRLLHGF NAEGIHFS 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 175.797 176.000 -0.338 0.000 1.003 36 Q CA 0.000 55.596 55.803 -0.345 0.000 1.022 36 Q CB 0.000 28.624 28.738 -0.190 0.000 1.108 37 H N 2.194 121.235 119.070 -0.049 0.000 2.934 37 H HA 0.343 4.900 4.556 0.001 0.000 0.273 37 H C 0.231 175.639 175.328 0.134 0.000 1.121 37 H CA -0.592 55.450 56.048 -0.010 0.000 1.451 37 H CB 0.506 30.133 29.762 -0.225 0.000 1.469 37 H HN 0.532 nan 8.280 nan 0.000 0.476 38 I N 4.783 125.497 120.570 0.241 0.000 2.325 38 I HA -0.035 4.136 4.170 0.001 0.000 0.291 38 I C 0.659 176.917 176.117 0.235 0.000 1.019 38 I CA -0.852 60.557 61.300 0.182 0.000 1.302 38 I CB 0.781 38.821 38.000 0.067 0.000 1.401 38 I HN 0.339 nan 8.210 nan 0.000 0.485 39 L N 9.031 130.361 121.223 0.178 0.000 2.477 39 L HA 0.060 4.400 4.340 0.001 0.000 0.272 39 L C 0.741 177.538 176.870 -0.122 0.000 1.157 39 L CA 0.526 55.296 54.840 -0.118 0.000 0.889 39 L CB 0.058 42.023 42.059 -0.156 0.000 1.158 39 L HN 0.668 nan 8.230 nan 0.000 0.473 40 K N 1.680 121.975 120.400 -0.174 0.000 2.501 40 K HA 0.273 4.594 4.320 0.001 0.000 0.204 40 K C -0.025 176.505 176.600 -0.116 0.000 1.067 40 K CA -0.083 56.142 56.287 -0.104 0.000 1.060 40 K CB -0.216 32.252 32.500 -0.053 0.000 0.873 40 K HN 0.398 nan 8.250 nan 0.000 0.540 41 N N 2.811 121.412 118.700 -0.166 0.000 2.437 41 N HA 0.181 4.921 4.740 0.001 0.000 0.243 41 N C -1.686 173.760 175.510 -0.106 0.000 1.041 41 N CA -2.142 50.829 53.050 -0.132 0.000 0.940 41 N CB 1.262 39.653 38.487 -0.159 0.000 1.133 41 N HN -0.049 nan 8.380 nan 0.000 0.506 42 P HA -0.124 nan 4.420 nan 0.000 0.219 42 P C 1.395 178.662 177.300 -0.056 0.000 1.146 42 P CA 0.975 64.039 63.100 -0.060 0.000 0.808 42 P CB 0.565 32.238 31.700 -0.045 0.000 0.779 43 L N -1.301 119.888 121.223 -0.056 0.000 2.109 43 L HA -0.058 4.283 4.340 0.001 0.000 0.207 43 L C 2.732 179.571 176.870 -0.050 0.000 1.086 43 L CA 1.032 55.845 54.840 -0.045 0.000 0.760 43 L CB -0.710 41.325 42.059 -0.039 0.000 0.910 43 L HN -0.161 nan 8.230 nan 0.000 0.437 44 I N -0.336 120.191 120.570 -0.071 0.000 2.286 44 I HA -0.259 3.912 4.170 0.001 0.000 0.245 44 I C 2.369 178.440 176.117 -0.075 0.000 1.104 44 I CA 1.253 62.506 61.300 -0.079 0.000 1.397 44 I CB -0.152 37.775 38.000 -0.121 0.000 1.072 44 I HN 0.124 nan 8.210 nan 0.000 0.417 45 I N 1.027 121.547 120.570 -0.083 0.000 2.163 45 I HA -0.340 3.831 4.170 0.001 0.000 0.243 45 I C 2.215 178.302 176.117 -0.050 0.000 1.085 45 I CA 1.449 62.707 61.300 -0.070 0.000 1.347 45 I CB -0.552 37.407 38.000 -0.070 0.000 1.044 45 I HN 0.309 nan 8.210 nan 0.000 0.408 46 N N 0.122 118.796 118.700 -0.043 0.000 2.149 46 N HA -0.185 4.555 4.740 0.001 0.000 0.188 46 N C 1.993 177.488 175.510 -0.025 0.000 1.019 46 N CA 1.563 54.594 53.050 -0.031 0.000 0.857 46 N CB -0.450 38.022 38.487 -0.026 0.000 0.997 46 N HN 0.221 nan 8.380 nan 0.000 0.426 47 S N 0.346 116.030 115.700 -0.028 0.000 2.368 47 S HA 0.089 4.559 4.470 0.001 0.000 0.224 47 S C 1.990 176.578 174.600 -0.019 0.000 1.029 47 S CA 0.394 58.582 58.200 -0.019 0.000 0.988 47 S CB -0.148 63.041 63.200 -0.019 0.000 0.838 47 S HN 0.200 nan 8.310 nan 0.000 0.462 48 I N 1.204 121.756 120.570 -0.030 0.000 2.179 48 I HA -0.190 3.981 4.170 0.001 0.000 0.242 48 I C 2.100 178.202 176.117 -0.025 0.000 1.088 48 I CA 1.307 62.587 61.300 -0.032 0.000 1.357 48 I CB -0.340 37.632 38.000 -0.047 0.000 1.051 48 I HN 0.327 nan 8.210 nan 0.000 0.409 49 I N 0.609 121.163 120.570 -0.027 0.000 2.226 49 I HA -0.326 3.845 4.170 0.001 0.000 0.245 49 I C 2.233 178.345 176.117 -0.009 0.000 1.100 49 I CA 1.726 63.014 61.300 -0.020 0.000 1.374 49 I CB -0.467 37.519 38.000 -0.023 0.000 1.057 49 I HN 0.302 nan 8.210 nan 0.000 0.413 50 D N 1.110 121.506 120.400 -0.007 0.000 2.123 50 D HA -0.205 4.436 4.640 0.001 0.000 0.196 50 D C 2.096 178.400 176.300 0.007 0.000 0.992 50 D CA 1.380 55.380 54.000 0.001 0.000 0.833 50 D CB 0.133 40.932 40.800 -0.000 0.000 0.954 50 D HN 0.002 nan 8.370 nan 0.000 0.455 51 K N 0.148 120.552 120.400 0.006 0.000 2.283 51 K HA 0.072 4.393 4.320 0.001 0.000 0.202 51 K C 1.943 178.556 176.600 0.021 0.000 1.048 51 K CA 0.816 57.111 56.287 0.014 0.000 0.948 51 K CB -0.359 32.148 32.500 0.012 0.000 0.742 51 K HN 0.226 nan 8.250 nan 0.000 0.458 52 A N 1.310 124.139 122.820 0.015 0.000 2.172 52 A HA 0.137 4.458 4.320 0.001 0.000 0.216 52 A C 1.027 178.632 177.584 0.034 0.000 1.154 52 A CA 0.942 52.993 52.037 0.023 0.000 0.701 52 A CB -0.453 18.552 19.000 0.008 0.000 0.789 52 A HN 0.286 nan 8.150 nan 0.000 0.465 53 A N -0.788 122.049 122.820 0.028 0.000 2.261 53 A HA -0.148 4.173 4.320 0.001 0.000 0.282 53 A C 0.272 177.877 177.584 0.035 0.000 1.403 53 A CA 0.794 52.849 52.037 0.030 0.000 0.753 53 A CB -2.249 16.772 19.000 0.034 0.000 1.125 53 A HN 0.584 nan 8.150 nan 0.000 0.358 54 L N 0.294 121.534 121.223 0.029 0.000 2.485 54 L HA 0.224 4.564 4.340 0.001 0.000 0.275 54 L C 1.232 178.123 176.870 0.036 0.000 1.207 54 L CA 0.426 55.285 54.840 0.033 0.000 0.855 54 L CB 0.260 42.332 42.059 0.022 0.000 1.114 54 L HN 0.621 nan 8.230 nan 0.000 0.485 55 R N 3.169 123.697 120.500 0.045 0.000 2.604 55 R HA 0.290 4.631 4.340 0.001 0.000 0.287 55 R C -1.596 174.731 176.300 0.044 0.000 0.970 55 R CA -1.675 54.452 56.100 0.045 0.000 0.946 55 R CB 1.088 31.421 30.300 0.055 0.000 1.127 55 R HN 0.354 nan 8.270 nan 0.000 0.473 56 P HA -0.143 nan 4.420 nan 0.000 0.221 56 P C 0.784 178.110 177.300 0.044 0.000 1.145 56 P CA 1.317 64.438 63.100 0.035 0.000 0.795 56 P CB 0.102 31.819 31.700 0.028 0.000 0.775 57 T N -5.229 109.357 114.554 0.054 0.000 3.100 57 T HA 0.062 4.413 4.350 0.001 0.000 0.253 57 T C 0.562 175.319 174.700 0.096 0.000 1.118 57 T CA -0.214 61.926 62.100 0.067 0.000 1.058 57 T CB -0.591 68.315 68.868 0.065 0.000 0.953 57 T HN -0.061 nan 8.240 nan 0.000 0.515 58 D N 1.793 122.249 120.400 0.094 0.000 2.399 58 D HA 0.289 4.930 4.640 0.001 0.000 0.241 58 D C -0.315 176.053 176.300 0.113 0.000 1.133 58 D CA -0.190 53.879 54.000 0.115 0.000 0.890 58 D CB 1.317 42.170 40.800 0.087 0.000 1.201 58 D HN 0.050 nan 8.370 nan 0.000 0.432 59 V N 2.634 122.634 119.914 0.143 0.000 2.370 59 V HA 0.235 4.356 4.120 0.001 0.000 0.279 59 V C 0.197 176.335 176.094 0.074 0.000 1.029 59 V CA -0.703 61.667 62.300 0.116 0.000 0.870 59 V CB 1.671 33.602 31.823 0.179 0.000 0.984 59 V HN 0.210 nan 8.190 nan 0.000 0.451 60 V N 6.347 126.278 119.914 0.027 0.000 2.370 60 V HA 0.384 4.505 4.120 0.001 0.000 0.283 60 V C -0.178 175.850 176.094 -0.110 0.000 1.023 60 V CA -0.604 61.679 62.300 -0.027 0.000 0.857 60 V CB 1.633 33.435 31.823 -0.035 0.000 0.985 60 V HN 0.683 nan 8.190 nan 0.000 0.443 61 L N 4.853 125.920 121.223 -0.259 0.000 2.278 61 L HA 0.424 4.765 4.340 0.001 0.000 0.287 61 L C 0.255 176.919 176.870 -0.342 0.000 1.072 61 L CA 0.488 55.068 54.840 -0.433 0.000 0.819 61 L CB 0.781 42.203 42.059 -1.061 0.000 1.176 61 L HN 0.796 nan 8.230 nan 0.000 0.435 62 E N 4.562 124.615 120.200 -0.245 0.000 2.092 62 E HA 0.372 4.723 4.350 0.001 0.000 0.271 62 E C -1.508 174.953 176.600 -0.232 0.000 0.919 62 E CA -0.683 55.589 56.400 -0.214 0.000 0.760 62 E CB 1.179 30.785 29.700 -0.156 0.000 1.106 62 E HN 0.467 nan 8.360 nan 0.000 0.408 63 V N 4.040 123.791 119.914 -0.272 0.000 2.394 63 V HA 0.477 4.598 4.120 0.001 0.000 0.282 63 V C 0.764 176.677 176.094 -0.302 0.000 1.031 63 V CA 0.223 62.328 62.300 -0.324 0.000 0.881 63 V CB 1.146 32.668 31.823 -0.502 0.000 0.982 63 V HN 0.982 nan 8.190 nan 0.000 0.451 64 G N 7.041 115.692 108.800 -0.249 0.000 2.368 64 G HA2 -0.124 3.837 3.960 0.001 0.000 0.290 64 G HA3 -0.124 3.837 3.960 0.001 0.000 0.290 64 G C -1.055 173.755 174.900 -0.151 0.000 1.098 64 G CA -0.017 44.963 45.100 -0.200 0.000 1.073 64 G HN 0.671 nan 8.290 nan 0.000 0.511 65 P HA 0.055 nan 4.420 nan 0.000 0.230 65 P C 1.885 179.132 177.300 -0.089 0.000 1.158 65 P CA 1.721 64.752 63.100 -0.114 0.000 0.769 65 P CB 0.019 31.647 31.700 -0.121 0.000 0.807 66 G N 1.236 109.985 108.800 -0.086 0.000 2.622 66 G HA2 -0.368 3.593 3.960 0.001 0.000 0.307 66 G HA3 -0.368 3.593 3.960 0.001 0.000 0.307 66 G C 1.018 175.882 174.900 -0.060 0.000 1.226 66 G CA 1.579 46.641 45.100 -0.064 0.000 0.997 66 G HN 0.404 nan 8.290 nan 0.000 0.551 67 T N -1.104 113.423 114.554 -0.046 0.000 3.129 67 T HA 0.454 4.804 4.350 0.001 0.000 0.251 67 T C 2.235 176.906 174.700 -0.049 0.000 1.117 67 T CA 1.441 63.516 62.100 -0.043 0.000 1.034 67 T CB 0.124 68.974 68.868 -0.030 0.000 0.968 67 T HN 2.745 nan 8.240 nan 0.000 0.526 68 G N 1.822 110.587 108.800 -0.058 0.000 2.141 68 G HA2 -0.308 3.653 3.960 0.001 0.000 0.242 68 G HA3 -0.308 3.653 3.960 0.001 0.000 0.242 68 G C 0.837 175.705 174.900 -0.053 0.000 0.982 68 G CA 0.157 45.220 45.100 -0.063 0.000 0.662 68 G HN 0.471 nan 8.290 nan 0.000 0.527 69 N N -0.245 118.426 118.700 -0.047 0.000 2.149 69 N HA -0.066 4.674 4.740 0.001 0.000 0.188 69 N C 2.084 177.565 175.510 -0.048 0.000 1.019 69 N CA 1.779 54.802 53.050 -0.045 0.000 0.857 69 N CB -0.261 38.199 38.487 -0.045 0.000 0.997 69 N HN 0.674 nan 8.380 nan 0.000 0.426 70 M N 0.115 119.682 119.600 -0.054 0.000 2.394 70 M HA -0.017 4.464 4.480 0.001 0.000 0.266 70 M C 1.393 177.659 176.300 -0.055 0.000 1.098 70 M CA 0.847 56.114 55.300 -0.056 0.000 1.149 70 M CB 0.019 32.581 32.600 -0.063 0.000 1.369 70 M HN -0.005 nan 8.290 nan 0.000 0.450 71 T N 0.811 115.328 114.554 -0.062 0.000 2.665 71 T HA -0.166 4.185 4.350 0.001 0.000 0.268 71 T C 1.681 176.352 174.700 -0.048 0.000 1.035 71 T CA 2.004 64.066 62.100 -0.063 0.000 1.151 71 T CB -1.003 67.820 68.868 -0.075 0.000 0.862 71 T HN 0.500 nan 8.240 nan 0.000 0.438 72 V N 0.243 120.131 119.914 -0.043 0.000 2.626 72 V HA -0.064 4.057 4.120 0.001 0.000 0.252 72 V C 2.088 178.166 176.094 -0.026 0.000 1.067 72 V CA 1.317 63.597 62.300 -0.032 0.000 1.081 72 V CB -0.729 31.077 31.823 -0.029 0.000 0.686 72 V HN 0.387 nan 8.190 nan 0.000 0.468 73 K N 0.286 120.668 120.400 -0.030 0.000 2.116 73 K HA 0.198 4.519 4.320 0.001 0.000 0.203 73 K C 2.182 178.769 176.600 -0.022 0.000 1.052 73 K CA 1.245 57.517 56.287 -0.025 0.000 0.952 73 K CB -0.269 32.214 32.500 -0.028 0.000 0.729 73 K HN 0.416 nan 8.250 nan 0.000 0.446 74 L N 1.105 122.311 121.223 -0.029 0.000 2.046 74 L HA -0.193 4.148 4.340 0.001 0.000 0.208 74 L C 2.284 179.144 176.870 -0.017 0.000 1.077 74 L CA 1.118 55.943 54.840 -0.026 0.000 0.747 74 L CB -0.478 41.557 42.059 -0.039 0.000 0.896 74 L HN 0.160 nan 8.230 nan 0.000 0.432 75 L N -0.485 120.726 121.223 -0.019 0.000 2.127 75 L HA -0.224 4.116 4.340 0.001 0.000 0.211 75 L C 2.356 179.224 176.870 -0.003 0.000 1.089 75 L CA 1.250 56.084 54.840 -0.011 0.000 0.757 75 L CB -0.439 41.612 42.059 -0.013 0.000 0.899 75 L HN 0.312 nan 8.230 nan 0.000 0.434 76 E N -0.358 119.839 120.200 -0.005 0.000 2.358 76 E HA -0.141 4.210 4.350 0.001 0.000 0.195 76 E C 1.736 178.338 176.600 0.003 0.000 1.010 76 E CA 0.621 57.021 56.400 -0.001 0.000 0.856 76 E CB 0.236 29.933 29.700 -0.004 0.000 0.795 76 E HN 0.440 nan 8.360 nan 0.000 0.504 77 K N -0.510 119.892 120.400 0.003 0.000 2.399 77 K HA 0.228 4.548 4.320 0.001 0.000 0.196 77 K C 0.316 176.924 176.600 0.015 0.000 1.103 77 K CA -0.024 56.267 56.287 0.007 0.000 0.986 77 K CB 1.256 33.759 32.500 0.004 0.000 0.952 77 K HN -0.075 nan 8.250 nan 0.000 0.541 78 A N 0.697 123.526 122.820 0.015 0.000 2.313 78 A HA 0.346 4.667 4.320 0.001 0.000 0.323 78 A C 0.454 178.055 177.584 0.030 0.000 1.133 78 A CA -0.382 51.670 52.037 0.026 0.000 0.847 78 A CB 1.305 20.319 19.000 0.023 0.000 1.308 78 A HN -0.056 nan 8.150 nan 0.000 0.475 79 K N -0.128 120.298 120.400 0.043 0.000 2.167 79 K HA 0.055 4.376 4.320 0.001 0.000 0.203 79 K C 0.411 177.037 176.600 0.044 0.000 1.052 79 K CA 1.752 58.066 56.287 0.046 0.000 0.956 79 K CB -0.064 32.472 32.500 0.061 0.000 0.735 79 K HN 0.582 nan 8.250 nan 0.000 0.451 80 K N -0.569 119.859 120.400 0.046 0.000 2.557 80 K HA 0.322 4.643 4.320 0.001 0.000 0.261 80 K C -1.839 174.775 176.600 0.024 0.000 0.932 80 K CA -0.771 55.540 56.287 0.041 0.000 0.829 80 K CB 1.998 34.536 32.500 0.062 0.000 1.358 80 K HN -0.174 nan 8.250 nan 0.000 0.430 81 V N 3.685 123.602 119.914 0.004 0.000 2.444 81 V HA 0.361 4.482 4.120 0.001 0.000 0.294 81 V C -0.662 175.412 176.094 -0.033 0.000 1.022 81 V CA -0.881 61.405 62.300 -0.024 0.000 0.850 81 V CB 1.648 33.447 31.823 -0.039 0.000 0.992 81 V HN 0.520 nan 8.190 nan 0.000 0.426 82 V N 4.755 124.639 119.914 -0.051 0.000 2.318 82 V HA 0.649 4.770 4.120 0.001 0.000 0.271 82 V C 0.574 176.603 176.094 -0.109 0.000 1.030 82 V CA -0.391 61.873 62.300 -0.059 0.000 0.844 82 V CB 1.281 33.078 31.823 -0.043 0.000 1.015 82 V HN 0.944 nan 8.190 nan 0.000 0.460 83 A N 4.712 127.470 122.820 -0.104 0.000 2.274 83 A HA 0.606 4.927 4.320 0.001 0.000 0.309 83 A C -0.189 177.318 177.584 -0.127 0.000 1.226 83 A CA -0.317 51.641 52.037 -0.131 0.000 0.853 83 A CB 0.482 19.403 19.000 -0.133 0.000 1.146 83 A HN 0.818 nan 8.150 nan 0.000 0.518 84 C N 2.365 121.576 119.300 -0.149 0.000 2.281 84 C HA 0.738 5.199 4.460 0.001 0.000 0.323 84 C C 0.140 175.045 174.990 -0.142 0.000 1.270 84 C CA -0.350 58.588 59.018 -0.134 0.000 1.559 84 C CB -0.023 27.630 27.740 -0.145 0.000 2.239 84 C HN 0.939 nan 8.230 nan 0.000 0.488 85 E N 1.700 121.832 120.200 -0.113 0.000 2.275 85 E HA 0.469 4.820 4.350 0.001 0.000 0.270 85 E C -0.146 176.402 176.600 -0.087 0.000 0.882 85 E CA -0.662 55.672 56.400 -0.110 0.000 0.758 85 E CB 1.186 30.821 29.700 -0.108 0.000 1.195 85 E HN 0.414 nan 8.360 nan 0.000 0.419 86 L N 2.993 124.161 121.223 -0.091 0.000 2.209 86 L HA 0.305 4.646 4.340 0.001 0.000 0.207 86 L C 0.228 177.063 176.870 -0.059 0.000 1.094 86 L CA 1.222 56.018 54.840 -0.074 0.000 0.790 86 L CB 0.178 42.187 42.059 -0.084 0.000 0.932 86 L HN 0.572 nan 8.230 nan 0.000 0.447 87 D N -0.446 119.916 120.400 -0.064 0.000 2.347 87 D HA 0.171 4.812 4.640 0.001 0.000 0.235 87 D C -1.799 174.477 176.300 -0.040 0.000 1.149 87 D CA -2.297 51.671 54.000 -0.053 0.000 0.850 87 D CB 1.711 42.475 40.800 -0.060 0.000 1.061 87 D HN 0.049 nan 8.370 nan 0.000 0.487 88 P HA -0.122 nan 4.420 nan 0.000 0.218 88 P C 1.353 178.648 177.300 -0.008 0.000 1.148 88 P CA 0.788 63.881 63.100 -0.012 0.000 0.822 88 P CB 0.271 31.967 31.700 -0.008 0.000 0.784 89 R N -0.011 120.479 120.500 -0.017 0.000 2.081 89 R HA -0.088 4.253 4.340 0.001 0.000 0.235 89 R C 2.111 178.399 176.300 -0.020 0.000 1.131 89 R CA 1.286 57.377 56.100 -0.015 0.000 0.960 89 R CB -0.815 29.472 30.300 -0.021 0.000 0.856 89 R HN 0.181 nan 8.270 nan 0.000 0.436 90 L N 0.132 121.334 121.223 -0.034 0.000 2.093 90 L HA -0.123 4.218 4.340 0.001 0.000 0.208 90 L C 2.440 179.277 176.870 -0.055 0.000 1.085 90 L CA 0.657 55.468 54.840 -0.047 0.000 0.755 90 L CB -0.283 41.739 42.059 -0.062 0.000 0.904 90 L HN 0.079 nan 8.230 nan 0.000 0.435 91 V N 0.328 120.213 119.914 -0.048 0.000 2.287 91 V HA -0.330 3.790 4.120 0.001 0.000 0.248 91 V C 2.772 178.868 176.094 0.003 0.000 1.053 91 V CA 1.975 64.241 62.300 -0.057 0.000 1.027 91 V CB -0.822 30.994 31.823 -0.012 0.000 0.646 91 V HN 0.498 nan 8.190 nan 0.000 0.447 92 A N -0.358 122.496 122.820 0.056 0.000 1.902 92 A HA -0.194 4.126 4.320 0.001 0.000 0.217 92 A C 2.166 179.787 177.584 0.062 0.000 1.181 92 A CA 1.633 53.728 52.037 0.097 0.000 0.623 92 A CB -0.374 18.656 19.000 0.051 0.000 0.818 92 A HN 0.624 nan 8.150 nan 0.000 0.443 93 E N -0.467 119.740 120.200 0.012 0.000 2.106 93 E HA -0.166 4.185 4.350 0.001 0.000 0.192 93 E C 1.934 178.523 176.600 -0.019 0.000 0.984 93 E CA 1.108 57.507 56.400 -0.002 0.000 0.806 93 E CB -0.393 29.296 29.700 -0.017 0.000 0.750 93 E HN 0.514 nan 8.360 nan 0.000 0.458 94 L N 1.527 122.713 121.223 -0.062 0.000 2.027 94 L HA -0.150 4.191 4.340 0.001 0.000 0.206 94 L C 2.267 179.068 176.870 -0.115 0.000 1.074 94 L CA 1.822 56.593 54.840 -0.115 0.000 0.745 94 L CB -0.690 41.256 42.059 -0.189 0.000 0.898 94 L HN 0.099 nan 8.230 nan 0.000 0.433 95 H N -0.343 118.713 119.070 -0.022 0.000 2.319 95 H HA -0.199 4.358 4.556 0.001 0.000 0.297 95 H C 2.197 177.516 175.328 -0.016 0.000 1.097 95 H CA 1.878 57.916 56.048 -0.018 0.000 1.285 95 H CB -0.062 29.690 29.762 -0.016 0.000 1.368 95 H HN 0.206 nan 8.280 nan 0.000 0.495 96 K N 1.363 121.825 120.400 0.104 0.000 2.097 96 K HA -0.121 4.199 4.320 0.001 0.000 0.206 96 K C 2.367 178.982 176.600 0.026 0.000 1.049 96 K CA 1.207 57.525 56.287 0.051 0.000 0.933 96 K CB -0.162 32.357 32.500 0.032 0.000 0.717 96 K HN 0.114 nan 8.250 nan 0.000 0.442 97 R N -0.005 120.500 120.500 0.009 0.000 2.081 97 R HA -0.089 4.252 4.340 0.001 0.000 0.235 97 R C 1.916 178.215 176.300 -0.001 0.000 1.131 97 R CA 1.770 57.867 56.100 -0.005 0.000 0.960 97 R CB -0.211 30.077 30.300 -0.021 0.000 0.856 97 R HN 0.237 nan 8.270 nan 0.000 0.436 98 V N -0.707 119.209 119.914 0.003 0.000 3.461 98 V HA 0.023 4.144 4.120 0.001 0.000 0.267 98 V C 0.923 177.029 176.094 0.021 0.000 1.186 98 V CA 0.322 62.627 62.300 0.008 0.000 1.154 98 V CB -0.624 31.201 31.823 0.004 0.000 0.802 98 V HN 0.278 nan 8.190 nan 0.000 0.474 99 Q N 1.217 121.035 119.800 0.030 0.000 2.263 99 Q HA 0.334 4.675 4.340 0.001 0.000 0.289 99 Q C 1.303 177.312 176.000 0.016 0.000 1.061 99 Q CA 1.108 56.928 55.803 0.029 0.000 0.927 99 Q CB 0.307 29.062 28.738 0.029 0.000 1.154 99 Q HN 0.938 nan 8.270 nan 0.000 0.378 100 G N 2.720 111.528 108.800 0.013 0.000 2.179 100 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 100 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 100 G C 0.176 175.080 174.900 0.007 0.000 0.977 100 G CA 0.536 45.641 45.100 0.008 0.000 0.641 100 G HN 0.881 nan 8.290 nan 0.000 0.533 101 T N -1.635 112.923 114.554 0.008 0.000 2.899 101 T HA 0.630 4.981 4.350 0.001 0.000 0.284 101 T C -0.839 173.865 174.700 0.007 0.000 1.004 101 T CA -0.908 61.196 62.100 0.005 0.000 1.043 101 T CB 2.081 70.950 68.868 0.003 0.000 1.013 101 T HN -0.066 nan 8.240 nan 0.000 0.518 102 P HA 0.034 nan 4.420 nan 0.000 0.230 102 P C 1.225 178.530 177.300 0.008 0.000 1.158 102 P CA 0.349 63.452 63.100 0.006 0.000 0.769 102 P CB -0.203 31.500 31.700 0.005 0.000 0.807 103 V N -4.994 114.924 119.914 0.007 0.000 3.621 103 V HA 0.428 4.549 4.120 0.001 0.000 0.285 103 V C 1.954 178.054 176.094 0.011 0.000 1.346 103 V CA 0.544 62.848 62.300 0.008 0.000 1.104 103 V CB -0.979 30.846 31.823 0.003 0.000 0.913 103 V HN -0.036 nan 8.190 nan 0.000 0.432 104 A N 2.286 125.115 122.820 0.015 0.000 1.948 104 A HA -0.192 4.129 4.320 0.001 0.000 0.220 104 A C 2.504 180.106 177.584 0.031 0.000 1.177 104 A CA 2.524 54.576 52.037 0.024 0.000 0.636 104 A CB -0.924 18.094 19.000 0.030 0.000 0.815 104 A HN 1.030 nan 8.150 nan 0.000 0.449 105 S N -0.398 115.318 115.700 0.025 0.000 2.474 105 S HA -0.069 4.402 4.470 0.001 0.000 0.235 105 S C 1.464 176.081 174.600 0.028 0.000 0.997 105 S CA 1.204 59.420 58.200 0.027 0.000 0.949 105 S CB -0.290 62.923 63.200 0.021 0.000 0.766 105 S HN 0.623 nan 8.310 nan 0.000 0.517 106 K N 0.340 120.754 120.400 0.023 0.000 2.487 106 K HA 0.251 4.572 4.320 0.001 0.000 0.192 106 K C -0.152 176.458 176.600 0.018 0.000 1.027 106 K CA -0.115 56.186 56.287 0.022 0.000 1.054 106 K CB -0.115 32.395 32.500 0.018 0.000 0.824 106 K HN 0.344 nan 8.250 nan 0.000 0.510 107 L N 1.560 122.793 121.223 0.018 0.000 2.275 107 L HA 0.188 4.529 4.340 0.001 0.000 0.288 107 L C -0.749 176.136 176.870 0.025 0.000 1.046 107 L CA -0.088 54.754 54.840 0.005 0.000 0.805 107 L CB 1.327 43.378 42.059 -0.014 0.000 1.193 107 L HN -0.044 nan 8.230 nan 0.000 0.426 108 Q N 3.926 123.732 119.800 0.010 0.000 2.333 108 Q HA 0.605 4.945 4.340 0.001 0.000 0.267 108 Q C -1.793 174.202 176.000 -0.009 0.000 1.012 108 Q CA -0.820 54.999 55.803 0.027 0.000 0.824 108 Q CB 1.935 30.692 28.738 0.031 0.000 1.290 108 Q HN 0.590 nan 8.270 nan 0.000 0.449 109 V N 5.813 125.732 119.914 0.009 0.000 2.334 109 V HA 0.340 4.460 4.120 0.001 0.000 0.281 109 V C -0.234 175.862 176.094 0.003 0.000 1.016 109 V CA -0.629 61.644 62.300 -0.044 0.000 0.832 109 V CB 1.090 32.821 31.823 -0.154 0.000 0.999 109 V HN 0.742 nan 8.190 nan 0.000 0.439 110 L N 5.740 126.948 121.223 -0.025 0.000 2.260 110 L HA 0.503 4.844 4.340 0.001 0.000 0.289 110 L C -0.266 176.589 176.870 -0.025 0.000 1.057 110 L CA -0.518 54.314 54.840 -0.013 0.000 0.811 110 L CB 1.450 43.497 42.059 -0.020 0.000 1.184 110 L HN 0.376 nan 8.230 nan 0.000 0.429 111 V N 2.746 122.655 119.914 -0.008 0.000 2.481 111 V HA 0.897 5.018 4.120 0.001 0.000 0.286 111 V C 0.678 176.761 176.094 -0.019 0.000 1.042 111 V CA -0.014 62.276 62.300 -0.016 0.000 0.928 111 V CB 0.857 32.681 31.823 0.003 0.000 0.986 111 V HN 1.048 nan 8.190 nan 0.000 0.462 112 G N 3.604 112.385 108.800 -0.032 0.000 2.343 112 G HA2 -0.036 3.925 3.960 0.001 0.000 0.562 112 G HA3 -0.036 3.925 3.960 0.001 0.000 0.562 112 G C -1.043 173.832 174.900 -0.042 0.000 1.269 112 G CA -0.453 44.629 45.100 -0.031 0.000 1.011 112 G HN 0.792 nan 8.290 nan 0.000 0.498 113 D N -0.134 120.246 120.400 -0.033 0.000 2.358 113 D HA 0.290 4.930 4.640 0.001 0.000 0.258 113 D C 1.590 177.876 176.300 -0.023 0.000 1.223 113 D CA 0.610 54.588 54.000 -0.036 0.000 0.886 113 D CB 1.447 42.232 40.800 -0.024 0.000 1.120 113 D HN 0.761 nan 8.370 nan 0.000 0.482 114 V N 5.430 125.320 119.914 -0.041 0.000 2.568 114 V HA -0.205 3.916 4.120 0.001 0.000 0.253 114 V C 2.106 178.240 176.094 0.067 0.000 1.072 114 V CA 1.506 63.800 62.300 -0.009 0.000 1.084 114 V CB -0.322 31.459 31.823 -0.069 0.000 0.676 114 V HN 0.645 nan 8.190 nan 0.000 0.469 115 L N -0.576 120.687 121.223 0.066 0.000 2.201 115 L HA -0.110 4.231 4.340 0.001 0.000 0.212 115 L C 2.192 179.101 176.870 0.065 0.000 1.105 115 L CA 1.506 56.401 54.840 0.092 0.000 0.775 115 L CB -0.481 41.624 42.059 0.076 0.000 0.913 115 L HN 0.294 nan 8.230 nan 0.000 0.440 116 K N -0.928 119.497 120.400 0.042 0.000 2.372 116 K HA 0.143 4.464 4.320 0.001 0.000 0.200 116 K C 0.101 176.723 176.600 0.036 0.000 1.022 116 K CA -0.034 56.274 56.287 0.034 0.000 1.125 116 K CB 0.479 32.991 32.500 0.020 0.000 0.855 116 K HN 0.080 nan 8.250 nan 0.000 0.524 117 T N 2.048 116.628 114.554 0.044 0.000 2.799 117 T HA 0.128 4.478 4.350 0.001 0.000 0.286 117 T C -0.474 174.267 174.700 0.069 0.000 0.973 117 T CA -0.593 61.533 62.100 0.044 0.000 1.035 117 T CB 1.084 69.969 68.868 0.029 0.000 0.932 117 T HN 0.003 nan 8.240 nan 0.000 0.469 118 D N 3.619 124.061 120.400 0.070 0.000 2.338 118 D HA 0.178 4.819 4.640 0.001 0.000 0.255 118 D C 0.200 176.576 176.300 0.126 0.000 1.237 118 D CA -0.011 54.046 54.000 0.095 0.000 0.883 118 D CB 0.616 41.460 40.800 0.073 0.000 1.087 118 D HN 0.387 nan 8.370 nan 0.000 0.485 119 L N 4.830 126.170 121.223 0.195 0.000 2.349 119 L HA 0.282 4.623 4.340 0.001 0.000 0.275 119 L C -1.459 175.622 176.870 0.352 0.000 1.115 119 L CA -1.455 53.527 54.840 0.238 0.000 0.820 119 L CB 0.481 42.671 42.059 0.219 0.000 1.135 119 L HN 0.171 nan 8.230 nan 0.000 0.445 120 P HA 0.057 nan 4.420 nan 0.000 0.279 120 P C -0.628 176.930 177.300 0.431 0.000 1.282 120 P CA -0.571 62.710 63.100 0.300 0.000 0.788 120 P CB 0.512 32.343 31.700 0.217 0.000 1.139 121 F N 1.577 121.664 119.950 0.228 0.000 2.572 121 F HA 0.292 4.819 4.527 0.000 0.000 0.370 121 F C -0.436 175.518 175.800 0.255 0.000 1.103 121 F CA 0.124 58.234 58.000 0.185 0.000 1.286 121 F CB -0.297 38.753 39.000 0.083 0.000 1.105 121 F HN 0.205 nan 8.300 nan 0.000 0.583 122 F N 3.445 122.807 119.950 -0.980 0.000 2.601 122 F HA 0.432 4.960 4.527 0.002 0.000 0.309 122 F C 0.013 175.249 175.800 -0.939 0.000 1.089 122 F CA -1.082 56.441 58.000 -0.795 0.000 0.940 122 F CB 0.868 39.637 39.000 -0.385 0.000 1.273 122 F HN 0.374 nan 8.300 nan 0.000 0.450 123 D N 0.481 120.685 120.400 -0.328 0.000 2.162 123 D HA 0.020 4.660 4.640 0.001 0.000 0.205 123 D C 0.595 176.969 176.300 0.124 0.000 0.964 123 D CA 1.868 55.824 54.000 -0.074 0.000 0.847 123 D CB 0.423 41.291 40.800 0.114 0.000 0.988 123 D HN 0.695 nan 8.370 nan 0.000 0.480 124 T N -2.025 112.632 114.554 0.173 0.000 2.896 124 T HA 0.500 4.850 4.350 0.001 0.000 0.297 124 T C -0.782 173.955 174.700 0.062 0.000 1.108 124 T CA -0.980 61.215 62.100 0.158 0.000 1.004 124 T CB 2.415 71.339 68.868 0.093 0.000 1.159 124 T HN 0.100 nan 8.240 nan 0.000 0.499 125 C N 1.988 121.233 119.300 -0.092 0.000 2.626 125 C HA 0.868 5.329 4.460 0.001 0.000 0.310 125 C C -0.996 173.890 174.990 -0.173 0.000 1.191 125 C CA -0.174 58.676 59.018 -0.281 0.000 1.517 125 C CB 0.590 28.013 27.740 -0.528 0.000 2.102 125 C HN 0.936 nan 8.230 nan 0.000 0.479 126 V N 4.491 124.298 119.914 -0.179 0.000 2.656 126 V HA 0.906 5.027 4.120 0.001 0.000 0.307 126 V C 0.127 176.115 176.094 -0.176 0.000 1.051 126 V CA -0.004 62.211 62.300 -0.142 0.000 0.893 126 V CB 1.627 33.381 31.823 -0.114 0.000 0.999 126 V HN 1.283 nan 8.190 nan 0.000 0.426 127 A N 3.681 126.391 122.820 -0.183 0.000 2.488 127 A HA 0.809 5.129 4.320 0.001 0.000 0.298 127 A C -1.045 176.379 177.584 -0.267 0.000 1.044 127 A CA -0.602 51.280 52.037 -0.259 0.000 0.693 127 A CB 1.648 20.467 19.000 -0.301 0.000 1.272 127 A HN 0.713 nan 8.150 nan 0.000 0.402 128 N N 2.215 120.767 118.700 -0.247 0.000 2.664 128 N HA 0.552 5.293 4.740 0.001 0.000 0.257 128 N C -1.433 173.948 175.510 -0.214 0.000 1.108 128 N CA -0.100 52.836 53.050 -0.189 0.000 0.822 128 N CB 0.275 38.728 38.487 -0.057 0.000 1.199 128 N HN 0.598 nan 8.380 nan 0.000 0.529 129 L N 2.059 123.123 121.223 -0.264 0.000 2.313 129 L HA 0.720 5.060 4.340 0.001 0.000 0.268 129 L C -1.771 175.005 176.870 -0.156 0.000 1.010 129 L CA -2.191 52.498 54.840 -0.251 0.000 0.814 129 L CB 1.610 43.447 42.059 -0.370 0.000 1.304 129 L HN 0.343 nan 8.230 nan 0.000 0.441 130 P HA -0.021 nan 4.420 nan 0.000 0.269 130 P C -0.133 177.103 177.300 -0.106 0.000 1.215 130 P CA -0.073 62.964 63.100 -0.104 0.000 0.780 130 P CB 0.259 31.851 31.700 -0.181 0.000 0.898 131 Y N 0.810 121.062 120.300 -0.080 0.000 2.207 131 Y HA -0.248 4.302 4.550 0.001 0.000 0.287 131 Y C 1.676 177.510 175.900 -0.110 0.000 1.156 131 Y CA 1.198 59.236 58.100 -0.103 0.000 1.182 131 Y CB -1.420 36.995 38.460 -0.075 0.000 0.979 131 Y HN 0.235 nan 8.280 nan 0.000 0.521 132 Q N 1.394 120.732 119.800 -0.769 0.000 2.368 132 Q HA -0.034 4.306 4.340 0.001 0.000 0.210 132 Q C 1.559 177.427 176.000 -0.220 0.000 0.982 132 Q CA 1.931 57.411 55.803 -0.538 0.000 0.884 132 Q CB -0.331 28.049 28.738 -0.597 0.000 0.933 132 Q HN 0.945 nan 8.270 nan 0.000 0.460 133 I N -5.021 115.447 120.570 -0.169 0.000 4.009 133 I HA 0.345 4.516 4.170 0.001 0.000 0.331 133 I C 0.926 177.055 176.117 0.021 0.000 1.462 133 I CA -0.201 61.065 61.300 -0.056 0.000 1.117 133 I CB 0.628 38.598 38.000 -0.051 0.000 1.091 133 I HN -0.161 nan 8.210 nan 0.000 0.410 134 S N 1.216 116.866 115.700 -0.083 0.000 2.359 134 S HA -0.209 4.262 4.470 0.001 0.000 0.224 134 S C 2.058 176.681 174.600 0.037 0.000 1.035 134 S CA 2.185 60.314 58.200 -0.118 0.000 1.018 134 S CB -0.235 62.413 63.200 -0.921 0.000 0.876 134 S HN 0.691 nan 8.310 nan 0.000 0.448 135 S N 1.574 117.325 115.700 0.084 0.000 2.343 135 S HA -0.029 4.442 4.470 0.001 0.000 0.219 135 S C -0.868 173.963 174.600 0.385 0.000 1.033 135 S CA 1.224 59.661 58.200 0.396 0.000 1.014 135 S CB -1.198 62.229 63.200 0.379 0.000 0.915 135 S HN 0.282 nan 8.310 nan 0.000 0.435 136 P HA -0.085 nan 4.420 nan 0.000 0.216 136 P C 1.248 178.694 177.300 0.243 0.000 1.150 136 P CA 0.920 64.155 63.100 0.225 0.000 0.843 136 P CB -0.186 31.602 31.700 0.147 0.000 0.787 137 F N 0.293 120.308 119.950 0.108 0.000 2.146 137 F HA -0.157 4.372 4.527 0.002 0.000 0.298 137 F C 2.043 177.899 175.800 0.093 0.000 1.096 137 F CA 1.162 59.208 58.000 0.076 0.000 1.275 137 F CB -0.946 38.079 39.000 0.042 0.000 1.008 137 F HN -0.316 nan 8.300 nan 0.000 0.480 138 V N 0.025 119.956 119.914 0.027 0.000 2.332 138 V HA -0.333 3.788 4.120 0.001 0.000 0.248 138 V C 2.283 178.128 176.094 -0.414 0.000 1.055 138 V CA 2.269 64.452 62.300 -0.196 0.000 1.038 138 V CB -0.896 30.855 31.823 -0.121 0.000 0.651 138 V HN 0.300 nan 8.190 nan 0.000 0.450 139 F N 0.033 119.951 119.950 -0.052 0.000 2.293 139 F HA -0.034 4.493 4.527 0.000 0.000 0.297 139 F C 2.351 178.082 175.800 -0.114 0.000 1.089 139 F CA 1.574 59.511 58.000 -0.105 0.000 1.377 139 F CB -0.414 38.509 39.000 -0.128 0.000 1.051 139 F HN 0.001 nan 8.300 nan 0.000 0.511 140 K N 0.966 121.376 120.400 0.017 0.000 2.034 140 K HA -0.224 4.097 4.320 0.001 0.000 0.214 140 K C 2.033 178.590 176.600 -0.072 0.000 1.051 140 K CA 1.662 57.929 56.287 -0.034 0.000 0.931 140 K CB -0.484 31.998 32.500 -0.029 0.000 0.715 140 K HN 0.269 nan 8.250 nan 0.000 0.446 141 L N 0.780 121.852 121.223 -0.252 0.000 2.042 141 L HA -0.206 4.135 4.340 0.001 0.000 0.210 141 L C 2.379 179.366 176.870 0.196 0.000 1.076 141 L CA 1.050 55.851 54.840 -0.066 0.000 0.749 141 L CB -0.300 41.611 42.059 -0.247 0.000 0.893 141 L HN 0.290 nan 8.230 nan 0.000 0.432 142 L N -0.761 120.467 121.223 0.007 0.000 2.217 142 L HA -0.159 4.182 4.340 0.001 0.000 0.211 142 L C 2.156 179.025 176.870 -0.001 0.000 1.107 142 L CA 0.728 55.562 54.840 -0.010 0.000 0.783 142 L CB -0.170 41.790 42.059 -0.165 0.000 0.919 142 L HN 0.318 nan 8.230 nan 0.000 0.442 143 L N -1.398 119.823 121.223 -0.004 0.000 2.558 143 L HA 0.002 4.343 4.340 0.001 0.000 0.225 143 L C 0.880 177.724 176.870 -0.044 0.000 1.128 143 L CA -0.187 54.630 54.840 -0.037 0.000 0.868 143 L CB -0.463 41.577 42.059 -0.031 0.000 1.006 143 L HN 0.252 nan 8.230 nan 0.000 0.454 144 H N 1.731 120.766 119.070 -0.058 0.000 2.848 144 H HA 0.225 4.781 4.556 0.001 0.000 0.341 144 H C -0.235 174.971 175.328 -0.203 0.000 1.060 144 H CA 0.224 56.245 56.048 -0.045 0.000 1.444 144 H CB 0.508 30.336 29.762 0.109 0.000 1.446 144 H HN -0.078 nan 8.280 nan 0.000 0.583 145 R N 4.524 124.538 120.500 -0.809 0.000 2.795 145 R HA 0.327 4.667 4.340 0.001 0.000 0.275 145 R C -2.551 173.366 176.300 -0.637 0.000 0.981 145 R CA -2.164 53.529 56.100 -0.678 0.000 0.917 145 R CB 0.927 30.944 30.300 -0.472 0.000 1.202 145 R HN 0.651 nan 8.270 nan 0.000 0.469 146 P HA 0.119 nan 4.420 nan 0.000 0.271 146 P C -0.321 176.902 177.300 -0.128 0.000 1.233 146 P CA -0.167 62.850 63.100 -0.139 0.000 0.789 146 P CB 0.270 32.041 31.700 0.120 0.000 0.951 147 F N 0.625 120.554 119.950 -0.036 0.000 2.602 147 F HA 0.086 4.615 4.527 0.004 0.000 0.367 147 F C 1.193 176.929 175.800 -0.107 0.000 1.126 147 F CA 0.177 58.101 58.000 -0.128 0.000 1.321 147 F CB -0.116 38.785 39.000 -0.165 0.000 1.094 147 F HN 0.212 nan 8.300 nan 0.000 0.594 148 F N 1.570 121.517 119.950 -0.006 0.000 2.375 148 F HA 0.516 5.046 4.527 0.004 0.000 0.317 148 F C 1.097 176.902 175.800 0.007 0.000 1.124 148 F CA -1.224 56.666 58.000 -0.184 0.000 1.050 148 F CB 0.541 39.278 39.000 -0.438 0.000 1.314 148 F HN 0.434 nan 8.300 nan 0.000 0.511 149 R N 0.184 120.826 120.500 0.236 0.000 2.064 149 R HA 0.215 4.556 4.340 0.001 0.000 0.221 149 R C -0.486 175.935 176.300 0.201 0.000 1.136 149 R CA 1.373 57.552 56.100 0.133 0.000 0.980 149 R CB -0.086 30.291 30.300 0.128 0.000 0.876 149 R HN 0.916 nan 8.270 nan 0.000 0.437 150 C N -1.373 118.182 119.300 0.425 0.000 3.285 150 C HA 0.842 5.303 4.460 0.001 0.000 0.325 150 C C -1.118 174.103 174.990 0.384 0.000 1.304 150 C CA -1.033 58.233 59.018 0.414 0.000 1.319 150 C CB 1.409 29.266 27.740 0.195 0.000 1.640 150 C HN 0.409 nan 8.230 nan 0.000 0.477 151 A N 2.645 125.655 122.820 0.317 0.000 2.343 151 A HA 0.835 5.156 4.320 0.001 0.000 0.316 151 A C -0.873 176.753 177.584 0.070 0.000 1.104 151 A CA -0.486 51.590 52.037 0.066 0.000 0.768 151 A CB 0.642 19.628 19.000 -0.025 0.000 1.213 151 A HN 0.918 nan 8.150 nan 0.000 0.456 152 I N 3.648 124.219 120.570 0.003 0.000 2.354 152 I HA 0.400 4.571 4.170 0.001 0.000 0.286 152 I C -0.573 175.497 176.117 -0.077 0.000 1.007 152 I CA -0.122 61.169 61.300 -0.014 0.000 1.167 152 I CB 0.416 38.404 38.000 -0.019 0.000 1.320 152 I HN 0.511 nan 8.210 nan 0.000 0.458 153 L N 5.796 126.949 121.223 -0.117 0.000 2.354 153 L HA 0.620 4.961 4.340 0.001 0.000 0.269 153 L C -0.348 176.242 176.870 -0.465 0.000 1.005 153 L CA -0.863 53.777 54.840 -0.333 0.000 0.819 153 L CB 2.390 44.166 42.059 -0.472 0.000 1.311 153 L HN 0.425 nan 8.230 nan 0.000 0.423 154 M N 2.318 121.607 119.600 -0.517 0.000 2.180 154 M HA 0.611 5.092 4.480 0.001 0.000 0.350 154 M C -1.559 174.429 176.300 -0.520 0.000 1.125 154 M CA 0.241 55.340 55.300 -0.335 0.000 1.031 154 M CB 0.598 33.138 32.600 -0.099 0.000 1.623 154 M HN 0.281 nan 8.290 nan 0.000 0.451 155 F N 1.375 121.357 119.950 0.053 0.000 2.620 155 F HA 0.492 5.020 4.527 0.001 0.000 0.320 155 F C 0.099 175.933 175.800 0.057 0.000 1.069 155 F CA -0.784 57.246 58.000 0.050 0.000 0.953 155 F CB 1.498 40.630 39.000 0.220 0.000 1.322 155 F HN 0.486 nan 8.300 nan 0.000 0.479 156 Q N 0.811 120.769 119.800 0.263 0.000 2.369 156 Q HA 0.006 4.347 4.340 0.001 0.000 0.295 156 Q C 1.188 177.327 176.000 0.233 0.000 1.075 156 Q CA 0.020 55.916 55.803 0.156 0.000 0.941 156 Q CB 0.801 29.582 28.738 0.072 0.000 1.260 156 Q HN 0.506 nan 8.270 nan 0.000 0.417 157 R N 2.356 122.953 120.500 0.161 0.000 2.112 157 R HA -0.264 4.077 4.340 0.001 0.000 0.242 157 R C 1.690 178.099 176.300 0.180 0.000 1.137 157 R CA 2.479 58.690 56.100 0.184 0.000 0.944 157 R CB -0.195 30.182 30.300 0.128 0.000 0.857 157 R HN 0.816 nan 8.270 nan 0.000 0.435 158 E N -1.296 118.985 120.200 0.135 0.000 2.077 158 E HA -0.204 4.147 4.350 0.001 0.000 0.193 158 E C 1.817 178.489 176.600 0.120 0.000 0.989 158 E CA 1.253 57.716 56.400 0.106 0.000 0.800 158 E CB -0.271 29.472 29.700 0.072 0.000 0.746 158 E HN 0.406 nan 8.360 nan 0.000 0.452 159 F N 1.138 121.104 119.950 0.028 0.000 2.095 159 F HA -0.221 4.307 4.527 0.002 0.000 0.298 159 F C 2.140 177.912 175.800 -0.047 0.000 1.104 159 F CA 1.769 59.752 58.000 -0.028 0.000 1.232 159 F CB -0.437 38.536 39.000 -0.045 0.000 0.987 159 F HN 0.078 nan 8.300 nan 0.000 0.475 160 A N 0.483 123.449 122.820 0.243 0.000 1.908 160 A HA -0.177 4.143 4.320 0.001 0.000 0.218 160 A C 2.272 179.941 177.584 0.142 0.000 1.181 160 A CA 1.934 54.102 52.037 0.219 0.000 0.627 160 A CB -1.221 17.986 19.000 0.345 0.000 0.818 160 A HN 0.510 nan 8.150 nan 0.000 0.445 161 L N -1.393 119.911 121.223 0.135 0.000 2.141 161 L HA -0.161 4.180 4.340 0.001 0.000 0.209 161 L C 2.843 179.722 176.870 0.015 0.000 1.094 161 L CA 1.281 56.175 54.840 0.090 0.000 0.763 161 L CB -0.424 41.676 42.059 0.068 0.000 0.908 161 L HN 0.358 nan 8.230 nan 0.000 0.437 162 R N 0.022 120.477 120.500 -0.073 0.000 2.075 162 R HA -0.106 4.234 4.340 0.001 0.000 0.232 162 R C 2.283 178.470 176.300 -0.188 0.000 1.126 162 R CA 1.082 57.092 56.100 -0.150 0.000 0.963 162 R CB -0.381 29.770 30.300 -0.248 0.000 0.858 162 R HN 0.276 nan 8.270 nan 0.000 0.435 163 L N 0.589 121.649 121.223 -0.271 0.000 2.079 163 L HA -0.143 4.198 4.340 0.001 0.000 0.210 163 L C 2.160 179.008 176.870 -0.037 0.000 1.081 163 L CA 1.120 55.837 54.840 -0.204 0.000 0.752 163 L CB -0.440 41.491 42.059 -0.213 0.000 0.896 163 L HN 0.192 nan 8.230 nan 0.000 0.433 164 V N -3.736 116.196 119.914 0.029 0.000 3.621 164 V HA 0.407 4.528 4.120 0.001 0.000 0.285 164 V C 1.155 177.315 176.094 0.110 0.000 1.346 164 V CA -0.176 62.176 62.300 0.088 0.000 1.104 164 V CB -0.728 31.172 31.823 0.129 0.000 0.913 164 V HN 0.162 nan 8.190 nan 0.000 0.432 165 A N 1.173 124.067 122.820 0.122 0.000 2.531 165 A HA 0.467 4.788 4.320 0.001 0.000 0.236 165 A C 0.237 177.998 177.584 0.296 0.000 1.062 165 A CA 0.263 52.415 52.037 0.192 0.000 0.760 165 A CB 0.106 19.241 19.000 0.224 0.000 0.995 165 A HN 0.557 nan 8.150 nan 0.000 0.501 166 K N 1.688 122.168 120.400 0.134 0.000 2.166 166 K HA 0.568 4.889 4.320 0.001 0.000 0.245 166 K C -2.788 173.514 176.600 -0.496 0.000 0.967 166 K CA -1.963 54.287 56.287 -0.062 0.000 0.863 166 K CB 0.963 33.438 32.500 -0.043 0.000 1.107 166 K HN 0.331 nan 8.250 nan 0.000 0.436 167 P HA 0.058 nan 4.420 nan 0.000 0.266 167 P C -0.455 176.636 177.300 -0.348 0.000 1.195 167 P CA -0.197 62.317 63.100 -0.977 0.000 0.768 167 P CB 0.551 31.932 31.700 -0.531 0.000 0.838 168 G N 2.651 111.339 108.800 -0.186 0.000 2.696 168 G HA2 0.141 4.102 3.960 0.001 0.000 0.329 168 G HA3 0.141 4.102 3.960 0.001 0.000 0.329 168 G C -0.405 174.492 174.900 -0.004 0.000 0.973 168 G CA -0.285 44.766 45.100 -0.081 0.000 1.257 168 G HN 0.306 nan 8.290 nan 0.000 0.456 169 D N 0.934 121.342 120.400 0.013 0.000 2.368 169 D HA 0.019 4.660 4.640 0.001 0.000 0.240 169 D C 1.502 177.870 176.300 0.113 0.000 1.169 169 D CA -0.184 53.853 54.000 0.062 0.000 0.906 169 D CB 1.494 42.341 40.800 0.078 0.000 1.187 169 D HN 0.396 nan 8.370 nan 0.000 0.435 170 K N 0.764 121.214 120.400 0.083 0.000 2.103 170 K HA -0.123 4.198 4.320 0.001 0.000 0.207 170 K C 1.379 178.043 176.600 0.107 0.000 1.048 170 K CA 1.107 57.444 56.287 0.084 0.000 0.930 170 K CB -0.035 32.497 32.500 0.055 0.000 0.716 170 K HN 0.372 nan 8.250 nan 0.000 0.444 171 L N 0.824 122.110 121.223 0.106 0.000 2.611 171 L HA 0.084 4.425 4.340 0.001 0.000 0.229 171 L C 0.142 177.083 176.870 0.117 0.000 1.137 171 L CA -0.616 54.275 54.840 0.086 0.000 0.901 171 L CB -0.064 42.024 42.059 0.048 0.000 1.098 171 L HN 0.142 nan 8.230 nan 0.000 0.456 172 Y N 2.069 122.402 120.300 0.054 0.000 2.650 172 Y HA 0.129 4.679 4.550 0.001 0.000 0.331 172 Y C 0.467 176.433 175.900 0.110 0.000 1.165 172 Y CA -0.911 57.238 58.100 0.082 0.000 1.473 172 Y CB 0.118 38.664 38.460 0.144 0.000 1.224 172 Y HN 0.284 nan 8.280 nan 0.000 0.533 173 C N 4.231 123.217 119.300 -0.523 0.000 3.336 173 C HA 0.488 4.949 4.460 0.001 0.000 0.339 173 C C 1.444 175.684 174.990 -1.249 0.000 1.468 173 C CA -0.984 57.655 59.018 -0.632 0.000 1.287 173 C CB 1.326 28.885 27.740 -0.301 0.000 1.682 173 C HN 0.939 nan 8.230 nan 0.000 0.451 174 R N -0.112 119.618 120.500 -1.285 0.000 2.119 174 R HA -0.180 4.160 4.340 0.001 0.000 0.246 174 R C 1.840 177.811 176.300 -0.550 0.000 1.146 174 R CA 2.423 57.907 56.100 -1.027 0.000 0.962 174 R CB -0.504 29.442 30.300 -0.591 0.000 0.863 174 R HN 0.792 nan 8.270 nan 0.000 0.442 175 L N 0.823 121.817 121.223 -0.382 0.000 2.042 175 L HA -0.168 4.173 4.340 0.001 0.000 0.210 175 L C 2.043 178.807 176.870 -0.176 0.000 1.076 175 L CA 2.169 56.891 54.840 -0.196 0.000 0.749 175 L CB -0.466 41.449 42.059 -0.241 0.000 0.893 175 L HN 0.213 nan 8.230 nan 0.000 0.432 176 S N -0.260 115.250 115.700 -0.317 0.000 2.351 176 S HA -0.235 4.236 4.470 0.001 0.000 0.220 176 S C 2.038 176.562 174.600 -0.127 0.000 1.035 176 S CA 1.991 60.056 58.200 -0.224 0.000 1.031 176 S CB -0.678 62.331 63.200 -0.317 0.000 0.928 176 S HN 0.567 nan 8.310 nan 0.000 0.433 177 I N 1.719 122.122 120.570 -0.278 0.000 2.353 177 I HA -0.167 4.004 4.170 0.001 0.000 0.248 177 I C 1.764 177.993 176.117 0.187 0.000 1.119 177 I CA 1.029 62.318 61.300 -0.019 0.000 1.417 177 I CB -0.134 37.798 38.000 -0.112 0.000 1.078 177 I HN 0.158 nan 8.210 nan 0.000 0.421 178 N N 0.410 119.214 118.700 0.173 0.000 2.120 178 N HA -0.146 4.594 4.740 0.001 0.000 0.188 178 N C 1.716 177.521 175.510 0.491 0.000 1.024 178 N CA 1.991 55.314 53.050 0.456 0.000 0.852 178 N CB -0.616 38.120 38.487 0.414 0.000 1.003 178 N HN 0.334 nan 8.380 nan 0.000 0.424 179 T N 1.109 115.877 114.554 0.356 0.000 2.777 179 T HA -0.093 4.258 4.350 0.001 0.000 0.266 179 T C 1.838 176.568 174.700 0.049 0.000 1.040 179 T CA 1.079 63.230 62.100 0.085 0.000 1.141 179 T CB -0.201 68.638 68.868 -0.048 0.000 0.868 179 T HN 0.338 nan 8.240 nan 0.000 0.444 180 Q N 0.285 120.135 119.800 0.084 0.000 2.230 180 Q HA 0.074 4.415 4.340 0.001 0.000 0.202 180 Q C 2.261 178.294 176.000 0.055 0.000 0.963 180 Q CA 0.522 56.372 55.803 0.077 0.000 0.866 180 Q CB -0.348 28.466 28.738 0.126 0.000 0.931 180 Q HN 0.324 nan 8.270 nan 0.000 0.452 181 L N 0.265 121.517 121.223 0.047 0.000 2.043 181 L HA -0.197 4.144 4.340 0.001 0.000 0.212 181 L C 1.542 178.358 176.870 -0.090 0.000 1.075 181 L CA 1.869 56.644 54.840 -0.108 0.000 0.752 181 L CB -0.050 41.789 42.059 -0.366 0.000 0.891 181 L HN 0.204 nan 8.230 nan 0.000 0.432 182 L N -1.430 119.773 121.223 -0.034 0.000 2.638 182 L HA 0.445 4.786 4.340 0.001 0.000 0.232 182 L C 0.527 177.365 176.870 -0.053 0.000 1.099 182 L CA 0.100 54.917 54.840 -0.038 0.000 0.883 182 L CB -0.096 41.955 42.059 -0.013 0.000 1.136 182 L HN 0.266 nan 8.230 nan 0.000 0.492 183 A N 0.017 122.810 122.820 -0.045 0.000 2.587 183 A HA 0.690 5.011 4.320 0.001 0.000 0.293 183 A C -0.908 176.664 177.584 -0.020 0.000 1.087 183 A CA -0.662 51.346 52.037 -0.049 0.000 0.692 183 A CB 1.260 20.233 19.000 -0.045 0.000 1.291 183 A HN 0.049 nan 8.150 nan 0.000 0.407 184 R N 0.290 120.779 120.500 -0.019 0.000 2.308 184 R HA 0.561 4.902 4.340 0.001 0.000 0.305 184 R C -1.177 175.143 176.300 0.034 0.000 1.053 184 R CA -0.328 55.778 56.100 0.009 0.000 0.957 184 R CB 1.328 31.628 30.300 0.001 0.000 1.022 184 R HN 0.410 nan 8.270 nan 0.000 0.461 185 V N 3.287 123.232 119.914 0.051 0.000 2.588 185 V HA 0.341 4.462 4.120 0.001 0.000 0.304 185 V C -0.637 175.509 176.094 0.087 0.000 1.042 185 V CA -0.873 61.471 62.300 0.073 0.000 0.877 185 V CB 2.217 34.080 31.823 0.066 0.000 0.996 185 V HN 0.785 nan 8.190 nan 0.000 0.425 186 D N 1.817 122.277 120.400 0.101 0.000 2.780 186 D HA 0.250 4.891 4.640 0.001 0.000 0.242 186 D C -0.925 175.462 176.300 0.145 0.000 1.135 186 D CA -0.492 53.578 54.000 0.117 0.000 0.859 186 D CB 2.206 43.062 40.800 0.094 0.000 1.530 186 D HN 0.566 nan 8.370 nan 0.000 0.493 187 H N 2.344 121.463 119.070 0.082 0.000 2.767 187 H HA 0.156 4.712 4.556 0.001 0.000 0.316 187 H C 0.195 175.568 175.328 0.074 0.000 1.059 187 H CA 0.147 56.249 56.048 0.090 0.000 1.461 187 H CB 1.192 31.003 29.762 0.082 0.000 1.475 187 H HN 0.444 nan 8.280 nan 0.000 0.531 188 L N 4.924 126.146 121.223 -0.001 0.000 2.445 188 L HA 0.201 4.542 4.340 0.001 0.000 0.207 188 L C 0.701 177.631 176.870 0.100 0.000 1.053 188 L CA 0.411 55.289 54.840 0.062 0.000 0.841 188 L CB 0.284 42.347 42.059 0.008 0.000 1.074 188 L HN 0.595 nan 8.230 nan 0.000 0.479 189 M N -1.484 118.137 119.600 0.034 0.000 2.490 189 M HA 0.389 4.869 4.480 0.001 0.000 0.286 189 M C -1.849 174.534 176.300 0.139 0.000 1.185 189 M CA -0.815 54.551 55.300 0.108 0.000 0.912 189 M CB 2.429 35.058 32.600 0.048 0.000 1.744 189 M HN -0.253 nan 8.290 nan 0.000 0.494 190 K N 1.587 122.110 120.400 0.204 0.000 2.174 190 K HA 0.686 5.007 4.320 0.001 0.000 0.275 190 K C -1.150 175.514 176.600 0.107 0.000 1.015 190 K CA -0.698 55.701 56.287 0.187 0.000 0.933 190 K CB 2.021 34.617 32.500 0.161 0.000 1.025 190 K HN 0.502 nan 8.250 nan 0.000 0.463 191 V N 2.389 122.374 119.914 0.118 0.000 2.419 191 V HA 0.272 4.393 4.120 0.001 0.000 0.287 191 V C 0.280 176.460 176.094 0.145 0.000 1.017 191 V CA -1.040 61.320 62.300 0.101 0.000 0.844 191 V CB 1.516 33.407 31.823 0.114 0.000 1.011 191 V HN 0.954 nan 8.190 nan 0.000 0.429 192 G N 3.276 112.128 108.800 0.086 0.000 2.491 192 G HA2 0.221 4.182 3.960 0.001 0.000 0.242 192 G HA3 0.221 4.182 3.960 0.001 0.000 0.242 192 G C 0.897 175.890 174.900 0.154 0.000 1.266 192 G CA -0.083 45.072 45.100 0.092 0.000 0.844 192 G HN 0.949 nan 8.290 nan 0.000 0.571 193 K N 0.677 121.170 120.400 0.155 0.000 2.281 193 K HA -0.178 4.142 4.320 0.001 0.000 0.203 193 K C 1.677 178.414 176.600 0.227 0.000 1.046 193 K CA 1.547 57.966 56.287 0.219 0.000 0.938 193 K CB -0.156 32.386 32.500 0.069 0.000 0.737 193 K HN 0.591 nan 8.250 nan 0.000 0.458 194 N N 1.218 119.982 118.700 0.106 0.000 2.453 194 N HA -0.158 4.583 4.740 0.001 0.000 0.183 194 N C 0.650 176.164 175.510 0.008 0.000 1.041 194 N CA 0.848 53.932 53.050 0.056 0.000 0.900 194 N CB -0.408 38.093 38.487 0.023 0.000 0.961 194 N HN 0.272 nan 8.380 nan 0.000 0.443 195 N N -0.100 118.556 118.700 -0.073 0.000 2.515 195 N HA 0.031 4.772 4.740 0.001 0.000 0.185 195 N C -0.544 174.697 175.510 -0.449 0.000 1.109 195 N CA 0.417 53.290 53.050 -0.296 0.000 0.903 195 N CB -0.014 38.205 38.487 -0.446 0.000 0.969 195 N HN 0.231 nan 8.380 nan 0.000 0.450 196 F N 0.243 120.194 119.950 0.002 0.000 2.492 196 F HA 0.468 4.996 4.527 0.001 0.000 0.327 196 F C 0.672 176.495 175.800 0.039 0.000 1.079 196 F CA -0.925 57.089 58.000 0.024 0.000 0.967 196 F CB 1.635 40.658 39.000 0.038 0.000 1.169 196 F HN -0.467 nan 8.300 nan 0.000 0.472 197 R N 2.639 123.281 120.500 0.237 0.000 2.451 197 R HA 0.384 4.725 4.340 0.001 0.000 0.307 197 R C -2.805 173.580 176.300 0.142 0.000 0.965 197 R CA -1.811 54.381 56.100 0.153 0.000 0.865 197 R CB 2.038 32.383 30.300 0.076 0.000 1.174 197 R HN 0.289 nan 8.270 nan 0.000 0.455 198 P HA 0.209 nan 4.420 nan 0.000 0.276 198 P C -2.650 174.834 177.300 0.307 0.000 1.252 198 P CA -1.764 61.440 63.100 0.174 0.000 0.802 198 P CB 0.201 31.975 31.700 0.124 0.000 1.035 199 P HA 0.202 nan 4.420 nan 0.000 0.271 199 P C -2.328 174.913 177.300 -0.098 0.000 1.218 199 P CA -1.399 61.774 63.100 0.122 0.000 0.780 199 P CB -0.823 30.928 31.700 0.084 0.000 0.901 200 P HA 0.228 nan 4.420 nan 0.000 0.277 200 P C 0.445 177.574 177.300 -0.285 0.000 1.271 200 P CA -0.278 62.364 63.100 -0.763 0.000 0.795 200 P CB 1.088 32.230 31.700 -0.930 0.000 1.101 201 K N -0.698 119.567 120.400 -0.225 0.000 2.426 201 K HA 0.134 4.455 4.320 0.001 0.000 0.193 201 K C 0.615 177.142 176.600 -0.121 0.000 1.028 201 K CA 0.363 56.575 56.287 -0.125 0.000 1.047 201 K CB -0.034 32.407 32.500 -0.098 0.000 0.821 201 K HN 0.352 nan 8.250 nan 0.000 0.513 202 V N -1.773 118.044 119.914 -0.162 0.000 3.074 202 V HA 0.411 4.531 4.120 0.001 0.000 0.314 202 V C -0.394 175.654 176.094 -0.077 0.000 1.117 202 V CA -1.260 60.968 62.300 -0.119 0.000 1.014 202 V CB 2.121 33.849 31.823 -0.158 0.000 1.057 202 V HN -0.148 nan 8.190 nan 0.000 0.438 203 E N 1.221 121.410 120.200 -0.018 0.000 2.374 203 E HA 0.569 4.920 4.350 0.001 0.000 0.260 203 E C -0.345 176.291 176.600 0.059 0.000 1.101 203 E CA -0.062 56.361 56.400 0.038 0.000 0.907 203 E CB 1.553 31.287 29.700 0.056 0.000 1.014 203 E HN 0.843 nan 8.360 nan 0.000 0.427 204 S N 0.108 115.880 115.700 0.121 0.000 2.671 204 S HA 0.660 5.131 4.470 0.001 0.000 0.299 204 S C -0.649 174.052 174.600 0.168 0.000 1.116 204 S CA -0.710 57.576 58.200 0.143 0.000 0.912 204 S CB 1.822 65.127 63.200 0.175 0.000 1.130 204 S HN 0.357 nan 8.310 nan 0.000 0.501 205 S N 0.559 116.352 115.700 0.155 0.000 2.564 205 S HA 0.588 5.059 4.470 0.001 0.000 0.274 205 S C -1.186 173.402 174.600 -0.020 0.000 1.124 205 S CA -0.629 57.607 58.200 0.060 0.000 0.869 205 S CB 1.657 64.891 63.200 0.056 0.000 1.105 205 S HN 0.446 nan 8.310 nan 0.000 0.472 206 V N 2.582 122.419 119.914 -0.128 0.000 2.394 206 V HA 0.556 4.676 4.120 0.001 0.000 0.282 206 V C -0.434 175.566 176.094 -0.156 0.000 1.031 206 V CA -0.439 61.796 62.300 -0.108 0.000 0.881 206 V CB 1.388 33.169 31.823 -0.069 0.000 0.982 206 V HN 0.660 nan 8.190 nan 0.000 0.451 207 V N 5.410 125.307 119.914 -0.029 0.000 2.680 207 V HA 0.541 4.661 4.120 0.001 0.000 0.309 207 V C 0.068 176.212 176.094 0.083 0.000 1.052 207 V CA -0.878 61.459 62.300 0.062 0.000 0.908 207 V CB 2.068 34.057 31.823 0.277 0.000 1.001 207 V HN 0.877 nan 8.190 nan 0.000 0.431 208 R N 4.157 124.709 120.500 0.088 0.000 2.312 208 R HA 0.673 5.014 4.340 0.001 0.000 0.311 208 R C -1.381 174.996 176.300 0.129 0.000 1.004 208 R CA -0.451 55.708 56.100 0.098 0.000 0.902 208 R CB 0.928 31.274 30.300 0.078 0.000 1.073 208 R HN 0.705 nan 8.270 nan 0.000 0.457 209 I N 3.721 124.387 120.570 0.160 0.000 2.436 209 I HA 0.269 4.440 4.170 0.001 0.000 0.289 209 I C -0.467 175.765 176.117 0.192 0.000 1.010 209 I CA -0.574 60.827 61.300 0.169 0.000 1.098 209 I CB 2.088 40.207 38.000 0.199 0.000 1.266 209 I HN 0.530 nan 8.210 nan 0.000 0.434 210 E N 7.728 127.978 120.200 0.083 0.000 2.182 210 E HA 0.332 4.683 4.350 0.001 0.000 0.258 210 E C -2.530 174.001 176.600 -0.114 0.000 0.879 210 E CA -1.968 54.433 56.400 0.001 0.000 0.754 210 E CB 1.893 31.590 29.700 -0.006 0.000 1.162 210 E HN 0.224 nan 8.360 nan 0.000 0.419 211 P HA -0.029 nan 4.420 nan 0.000 0.268 211 P C -0.663 176.448 177.300 -0.314 0.000 1.204 211 P CA 0.055 62.991 63.100 -0.273 0.000 0.768 211 P CB 0.519 32.011 31.700 -0.347 0.000 0.842 212 K N 2.753 123.008 120.400 -0.241 0.000 2.379 212 K HA 0.178 4.499 4.320 0.001 0.000 0.284 212 K C 0.279 176.583 176.600 -0.494 0.000 1.044 212 K CA 0.153 56.279 56.287 -0.269 0.000 0.974 212 K CB 0.037 32.445 32.500 -0.154 0.000 0.962 212 K HN 0.336 nan 8.250 nan 0.000 0.474 213 N N 4.081 122.449 118.700 -0.553 0.000 2.549 213 N HA 0.253 4.993 4.740 0.001 0.000 0.281 213 N C -2.560 172.736 175.510 -0.357 0.000 1.084 213 N CA -1.594 50.997 53.050 -0.765 0.000 0.862 213 N CB 0.923 38.763 38.487 -1.079 0.000 1.333 213 N HN 0.370 nan 8.380 nan 0.000 0.523 214 P HA 0.497 nan 4.420 nan 0.000 0.276 214 P C -2.770 174.448 177.300 -0.136 0.000 1.244 214 P CA -0.940 62.065 63.100 -0.158 0.000 0.801 214 P CB 0.514 32.184 31.700 -0.050 0.000 1.006 215 P HA 0.340 nan 4.420 nan 0.000 0.279 215 P C -2.622 174.669 177.300 -0.015 0.000 1.276 215 P CA -1.790 61.299 63.100 -0.018 0.000 0.801 215 P CB -0.920 30.829 31.700 0.082 0.000 1.127 216 P HA 0.172 nan 4.420 nan 0.000 0.268 216 P C -2.039 175.261 177.300 0.000 0.000 1.205 216 P CA -1.066 62.017 63.100 -0.029 0.000 0.771 216 P CB -1.059 30.592 31.700 -0.080 0.000 0.858 217 P HA 0.178 nan 4.420 nan 0.000 0.220 217 P C -0.701 176.640 177.300 0.069 0.000 1.806 217 P CA 0.445 63.575 63.100 0.049 0.000 0.976 217 P CB -0.172 31.559 31.700 0.051 0.000 1.952 218 I N 0.863 121.469 120.570 0.060 0.000 2.433 218 I HA 0.235 4.405 4.170 0.001 0.000 0.292 218 I C 0.647 176.839 176.117 0.125 0.000 1.001 218 I CA -0.909 60.448 61.300 0.095 0.000 1.119 218 I CB 1.734 39.756 38.000 0.036 0.000 1.289 218 I HN 0.133 nan 8.210 nan 0.000 0.438 219 N N 4.648 123.449 118.700 0.168 0.000 2.452 219 N HA -0.037 4.704 4.740 0.001 0.000 0.266 219 N C 0.646 176.295 175.510 0.232 0.000 1.209 219 N CA 0.110 53.273 53.050 0.188 0.000 0.929 219 N CB 0.818 39.413 38.487 0.180 0.000 1.063 219 N HN 0.543 nan 8.380 nan 0.000 0.472 220 F N 3.786 123.798 119.950 0.103 0.000 2.216 220 F HA -0.153 4.374 4.527 0.000 0.000 0.300 220 F C 2.090 177.998 175.800 0.179 0.000 1.085 220 F CA 1.278 59.352 58.000 0.124 0.000 1.326 220 F CB 0.313 39.352 39.000 0.065 0.000 1.027 220 F HN 0.561 nan 8.300 nan 0.000 0.497 221 Q N 0.213 120.141 119.800 0.213 0.000 2.119 221 Q HA -0.186 4.155 4.340 0.001 0.000 0.201 221 Q C 2.091 178.133 176.000 0.070 0.000 0.972 221 Q CA 1.502 57.377 55.803 0.119 0.000 0.847 221 Q CB -0.659 28.168 28.738 0.149 0.000 0.903 221 Q HN 0.448 nan 8.270 nan 0.000 0.433 222 E N 0.644 120.928 120.200 0.139 0.000 2.017 222 E HA -0.162 4.188 4.350 0.001 0.000 0.193 222 E C 1.559 178.224 176.600 0.109 0.000 0.997 222 E CA 1.265 57.779 56.400 0.191 0.000 0.804 222 E CB -0.476 29.377 29.700 0.254 0.000 0.757 222 E HN 0.491 nan 8.360 nan 0.000 0.448 223 W N 1.475 122.696 121.300 -0.132 0.000 2.317 223 W HA -0.244 4.416 4.660 -0.001 0.000 0.318 223 W C 1.636 177.906 176.519 -0.415 0.000 1.227 223 W CA 2.205 59.399 57.345 -0.251 0.000 1.269 223 W CB -0.822 28.474 29.460 -0.273 0.000 1.155 223 W HN 0.196 nan 8.180 nan 0.000 0.484 224 D N -0.285 119.867 120.400 -0.413 0.000 2.144 224 D HA -0.098 4.543 4.640 0.001 0.000 0.199 224 D C 2.529 178.604 176.300 -0.375 0.000 0.984 224 D CA 2.338 56.017 54.000 -0.535 0.000 0.834 224 D CB -0.816 39.623 40.800 -0.601 0.000 0.955 224 D HN 0.180 nan 8.370 nan 0.000 0.465 225 G N 0.448 109.110 108.800 -0.230 0.000 2.469 225 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 225 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 225 G C 1.538 176.223 174.900 -0.359 0.000 1.150 225 G CA 1.126 46.149 45.100 -0.128 0.000 0.763 225 G HN 0.382 nan 8.290 nan 0.000 0.561 226 L N 0.537 121.312 121.223 -0.747 0.000 2.072 226 L HA 0.091 4.432 4.340 0.001 0.000 0.205 226 L C 2.911 179.463 176.870 -0.531 0.000 1.079 226 L CA 1.324 55.559 54.840 -1.007 0.000 0.752 226 L CB -0.501 40.886 42.059 -1.121 0.000 0.906 226 L HN 0.071 nan 8.230 nan 0.000 0.436 227 V N 0.172 119.700 119.914 -0.644 0.000 2.255 227 V HA -0.305 3.816 4.120 0.001 0.000 0.247 227 V C 2.766 178.727 176.094 -0.221 0.000 1.051 227 V CA 2.191 64.149 62.300 -0.570 0.000 1.018 227 V CB -0.712 30.554 31.823 -0.928 0.000 0.641 227 V HN 0.451 nan 8.190 nan 0.000 0.445 228 R N -0.523 119.826 120.500 -0.252 0.000 2.094 228 R HA -0.190 4.150 4.340 0.001 0.000 0.239 228 R C 2.268 178.504 176.300 -0.107 0.000 1.137 228 R CA 2.140 58.155 56.100 -0.142 0.000 0.943 228 R CB -0.556 29.663 30.300 -0.134 0.000 0.850 228 R HN 0.447 nan 8.270 nan 0.000 0.433 229 I N 0.183 120.651 120.570 -0.170 0.000 2.163 229 I HA -0.315 3.856 4.170 0.001 0.000 0.243 229 I C 2.635 178.605 176.117 -0.245 0.000 1.085 229 I CA 1.982 63.154 61.300 -0.214 0.000 1.347 229 I CB -0.482 37.350 38.000 -0.280 0.000 1.044 229 I HN 0.403 nan 8.210 nan 0.000 0.408 230 T N -2.026 112.393 114.554 -0.226 0.000 2.904 230 T HA -0.089 4.262 4.350 0.001 0.000 0.267 230 T C 1.542 176.114 174.700 -0.214 0.000 1.059 230 T CA 0.863 62.832 62.100 -0.218 0.000 1.137 230 T CB -0.609 68.214 68.868 -0.074 0.000 0.879 230 T HN 0.187 nan 8.240 nan 0.000 0.467 231 F N 1.080 120.967 119.950 -0.105 0.000 2.780 231 F HA 0.276 4.803 4.527 -0.000 0.000 0.299 231 F C 2.296 178.047 175.800 -0.082 0.000 1.146 231 F CA -0.310 57.637 58.000 -0.088 0.000 1.428 231 F CB -0.191 38.723 39.000 -0.144 0.000 1.115 231 F HN -0.011 nan 8.300 nan 0.000 0.583 232 V N -0.244 119.685 119.914 0.026 0.000 2.252 232 V HA -0.230 3.891 4.120 0.001 0.000 0.249 232 V C 1.255 177.349 176.094 -0.000 0.000 1.056 232 V CA 1.583 63.883 62.300 0.000 0.000 1.022 232 V CB -0.308 31.491 31.823 -0.040 0.000 0.641 232 V HN 0.121 nan 8.190 nan 0.000 0.445 233 R N 0.640 121.120 120.500 -0.033 0.000 2.477 233 R HA 0.202 4.543 4.340 0.001 0.000 0.285 233 R C 1.121 177.389 176.300 -0.052 0.000 1.415 233 R CA -0.176 55.907 56.100 -0.027 0.000 1.446 233 R CB 0.810 31.089 30.300 -0.034 0.000 1.110 233 R HN 0.640 nan 8.270 nan 0.000 0.590 234 K N 0.028 120.409 120.400 -0.031 0.000 2.362 234 K HA -0.014 4.307 4.320 0.001 0.000 0.200 234 K C 0.574 177.141 176.600 -0.056 0.000 1.046 234 K CA 0.970 57.197 56.287 -0.100 0.000 0.952 234 K CB 0.305 32.809 32.500 0.007 0.000 0.753 234 K HN 0.118 nan 8.250 nan 0.000 0.466 235 N N 0.595 119.287 118.700 -0.014 0.000 2.353 235 N HA 0.027 4.768 4.740 0.001 0.000 0.185 235 N C -0.337 175.164 175.510 -0.014 0.000 1.098 235 N CA 0.389 53.437 53.050 -0.003 0.000 0.872 235 N CB 0.330 38.825 38.487 0.013 0.000 0.970 235 N HN 0.139 nan 8.380 nan 0.000 0.467 236 K N 1.089 121.473 120.400 -0.027 0.000 2.106 236 K HA 0.240 4.561 4.320 0.001 0.000 0.246 236 K C 0.810 177.393 176.600 -0.027 0.000 0.987 236 K CA -0.349 55.925 56.287 -0.023 0.000 0.904 236 K CB 0.718 33.204 32.500 -0.022 0.000 1.071 236 K HN 0.043 nan 8.250 nan 0.000 0.453 237 T N -1.897 112.652 114.554 -0.008 0.000 2.766 237 T HA 0.180 4.530 4.350 0.001 0.000 0.295 237 T C 1.763 176.480 174.700 0.029 0.000 1.024 237 T CA -0.492 61.614 62.100 0.011 0.000 1.018 237 T CB 0.308 69.190 68.868 0.025 0.000 1.002 237 T HN 0.407 nan 8.240 nan 0.000 0.532 238 L N 1.178 122.450 121.223 0.082 0.000 2.083 238 L HA -0.091 4.250 4.340 0.001 0.000 0.209 238 L C 3.198 180.258 176.870 0.317 0.000 1.083 238 L CA 1.673 56.634 54.840 0.201 0.000 0.752 238 L CB -0.930 41.312 42.059 0.304 0.000 0.899 238 L HN 0.967 nan 8.230 nan 0.000 0.433 239 S N 0.168 115.994 115.700 0.209 0.000 2.402 239 S HA -0.118 4.353 4.470 0.001 0.000 0.229 239 S C 2.124 176.810 174.600 0.143 0.000 1.021 239 S CA 0.791 59.107 58.200 0.194 0.000 0.974 239 S CB -0.262 63.000 63.200 0.105 0.000 0.800 239 S HN 0.345 nan 8.310 nan 0.000 0.484 240 A N 1.871 124.739 122.820 0.080 0.000 1.929 240 A HA 0.433 4.754 4.320 0.001 0.000 0.216 240 A C 2.518 180.107 177.584 0.007 0.000 1.176 240 A CA 1.404 53.463 52.037 0.037 0.000 0.628 240 A CB -1.370 17.637 19.000 0.012 0.000 0.816 240 A HN 0.854 nan 8.150 nan 0.000 0.444 241 A N -1.229 121.569 122.820 -0.035 0.000 1.933 241 A HA 0.016 4.337 4.320 0.001 0.000 0.218 241 A C 1.684 179.123 177.584 -0.242 0.000 1.175 241 A CA 1.335 53.258 52.037 -0.191 0.000 0.628 241 A CB -0.637 18.154 19.000 -0.348 0.000 0.814 241 A HN 0.464 nan 8.150 nan 0.000 0.444 242 F N -0.443 119.527 119.950 0.033 0.000 2.797 242 F HA 0.181 4.709 4.527 0.001 0.000 0.302 242 F C 1.907 177.725 175.800 0.029 0.000 1.130 242 F CA 0.623 58.652 58.000 0.048 0.000 1.387 242 F CB 0.236 39.299 39.000 0.105 0.000 1.107 242 F HN 0.107 nan 8.300 nan 0.000 0.577 243 K N -0.437 120.043 120.400 0.135 0.000 2.379 243 K HA 0.127 4.448 4.320 0.001 0.000 0.194 243 K C 0.701 177.329 176.600 0.046 0.000 1.031 243 K CA 0.047 56.384 56.287 0.084 0.000 1.037 243 K CB 0.188 32.723 32.500 0.058 0.000 0.824 243 K HN -0.010 nan 8.250 nan 0.000 0.516 244 S N 1.088 116.803 115.700 0.024 0.000 2.549 244 S HA -0.008 4.463 4.470 0.001 0.000 0.286 244 S C 1.110 175.721 174.600 0.018 0.000 1.314 244 S CA -0.369 57.835 58.200 0.006 0.000 1.062 244 S CB 1.372 64.559 63.200 -0.020 0.000 0.865 244 S HN 0.147 nan 8.310 nan 0.000 0.498 245 S N 3.036 118.744 115.700 0.014 0.000 2.368 245 S HA -0.244 4.227 4.470 0.001 0.000 0.226 245 S C 2.245 176.858 174.600 0.021 0.000 1.044 245 S CA 1.489 59.700 58.200 0.019 0.000 1.062 245 S CB -0.516 62.693 63.200 0.014 0.000 0.931 245 S HN 0.863 nan 8.310 nan 0.000 0.440 246 A N 0.584 123.412 122.820 0.014 0.000 1.972 246 A HA -0.030 4.290 4.320 0.001 0.000 0.219 246 A C 2.309 179.904 177.584 0.019 0.000 1.169 246 A CA 1.455 53.500 52.037 0.014 0.000 0.635 246 A CB -0.665 18.337 19.000 0.005 0.000 0.810 246 A HN 0.370 nan 8.150 nan 0.000 0.446 247 V N -0.266 119.660 119.914 0.019 0.000 2.379 247 V HA -0.268 3.853 4.120 0.001 0.000 0.245 247 V C 2.577 178.709 176.094 0.063 0.000 1.044 247 V CA 2.070 64.392 62.300 0.037 0.000 1.036 247 V CB -0.894 30.939 31.823 0.016 0.000 0.664 247 V HN 0.634 nan 8.190 nan 0.000 0.453 248 Q N -0.376 119.464 119.800 0.066 0.000 2.124 248 Q HA -0.280 4.060 4.340 0.001 0.000 0.202 248 Q C 2.343 178.378 176.000 0.058 0.000 0.977 248 Q CA 1.791 57.634 55.803 0.066 0.000 0.850 248 Q CB -0.210 28.560 28.738 0.055 0.000 0.901 248 Q HN 0.672 nan 8.270 nan 0.000 0.429 249 Q N 0.269 120.098 119.800 0.048 0.000 2.050 249 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 249 Q C 2.143 178.168 176.000 0.042 0.000 0.980 249 Q CA 1.140 56.971 55.803 0.048 0.000 0.840 249 Q CB -0.171 28.589 28.738 0.036 0.000 0.898 249 Q HN 0.268 nan 8.270 nan 0.000 0.424 250 L N 0.546 121.786 121.223 0.028 0.000 1.990 250 L HA -0.219 4.122 4.340 0.001 0.000 0.213 250 L C 1.907 178.771 176.870 -0.010 0.000 1.072 250 L CA 1.781 56.627 54.840 0.012 0.000 0.755 250 L CB -0.373 41.692 42.059 0.009 0.000 0.889 250 L HN 0.221 nan 8.230 nan 0.000 0.432 251 L N -0.875 120.330 121.223 -0.029 0.000 2.156 251 L HA -0.154 4.187 4.340 0.001 0.000 0.208 251 L C 2.535 179.435 176.870 0.050 0.000 1.095 251 L CA 1.449 56.239 54.840 -0.084 0.000 0.770 251 L CB -0.632 41.337 42.059 -0.150 0.000 0.914 251 L HN 0.460 nan 8.230 nan 0.000 0.439 252 E N 1.081 121.348 120.200 0.112 0.000 2.047 252 E HA -0.271 4.080 4.350 0.001 0.000 0.191 252 E C 2.270 178.963 176.600 0.156 0.000 0.987 252 E CA 1.227 57.758 56.400 0.218 0.000 0.799 252 E CB 0.034 29.869 29.700 0.225 0.000 0.752 252 E HN 0.248 nan 8.360 nan 0.000 0.449 253 K N 0.163 120.617 120.400 0.090 0.000 2.074 253 K HA -0.226 4.094 4.320 0.001 0.000 0.209 253 K C 1.704 178.333 176.600 0.048 0.000 1.048 253 K CA 1.824 58.144 56.287 0.054 0.000 0.926 253 K CB -0.125 32.397 32.500 0.036 0.000 0.713 253 K HN 0.127 nan 8.250 nan 0.000 0.444 254 N N -0.172 118.561 118.700 0.054 0.000 2.270 254 N HA -0.144 4.596 4.740 0.001 0.000 0.181 254 N C 1.563 177.150 175.510 0.129 0.000 1.016 254 N CA 0.880 53.968 53.050 0.064 0.000 0.870 254 N CB -0.444 38.059 38.487 0.027 0.000 0.979 254 N HN 0.296 nan 8.380 nan 0.000 0.431 255 Y N 2.174 122.484 120.300 0.017 0.000 2.200 255 Y HA -0.040 4.510 4.550 0.001 0.000 0.290 255 Y C 2.183 178.093 175.900 0.016 0.000 1.137 255 Y CA 1.451 59.568 58.100 0.028 0.000 1.163 255 Y CB -0.082 38.377 38.460 -0.001 0.000 0.988 255 Y HN -0.081 nan 8.280 nan 0.000 0.518 256 R N -0.044 120.393 120.500 -0.106 0.000 2.091 256 R HA -0.165 4.176 4.340 0.001 0.000 0.238 256 R C 2.276 178.487 176.300 -0.148 0.000 1.136 256 R CA 1.989 57.971 56.100 -0.196 0.000 0.959 256 R CB -0.524 29.724 30.300 -0.087 0.000 0.856 256 R HN 0.406 nan 8.270 nan 0.000 0.437 257 I N -0.575 119.957 120.570 -0.062 0.000 2.179 257 I HA -0.312 3.858 4.170 0.001 0.000 0.242 257 I C 2.510 178.604 176.117 -0.038 0.000 1.088 257 I CA 1.643 62.916 61.300 -0.045 0.000 1.357 257 I CB -0.399 37.594 38.000 -0.012 0.000 1.051 257 I HN 0.255 nan 8.210 nan 0.000 0.409 258 H N 0.329 119.348 119.070 -0.085 0.000 2.352 258 H HA -0.204 4.353 4.556 0.002 0.000 0.299 258 H C 2.340 177.645 175.328 -0.039 0.000 1.097 258 H CA 2.327 58.368 56.048 -0.011 0.000 1.311 258 H CB -0.193 29.610 29.762 0.068 0.000 1.377 258 H HN 0.344 nan 8.280 nan 0.000 0.504 259 C N 0.351 119.505 119.300 -0.243 0.000 2.440 259 C HA -0.117 4.344 4.460 0.001 0.000 0.278 259 C C 3.210 178.067 174.990 -0.222 0.000 1.295 259 C CA 1.201 60.035 59.018 -0.306 0.000 1.738 259 C CB -1.103 26.361 27.740 -0.461 0.000 1.987 259 C HN 0.867 nan 8.230 nan 0.000 0.492 260 S N 0.955 116.539 115.700 -0.192 0.000 2.383 260 S HA -0.142 4.329 4.470 0.001 0.000 0.229 260 S C 1.720 176.209 174.600 -0.185 0.000 1.030 260 S CA 1.987 60.094 58.200 -0.155 0.000 1.002 260 S CB -0.733 62.394 63.200 -0.121 0.000 0.829 260 S HN 0.400 nan 8.310 nan 0.000 0.467 261 V N 1.969 121.736 119.914 -0.244 0.000 2.295 261 V HA -0.128 3.993 4.120 0.001 0.000 0.246 261 V C 2.322 178.111 176.094 -0.507 0.000 1.049 261 V CA 1.924 63.995 62.300 -0.382 0.000 1.024 261 V CB -0.828 30.718 31.823 -0.461 0.000 0.648 261 V HN 0.672 nan 8.190 nan 0.000 0.447 262 H N -0.909 117.998 119.070 -0.271 0.000 2.551 262 H HA 0.188 4.746 4.556 0.002 0.000 0.271 262 H C 0.980 176.210 175.328 -0.162 0.000 0.984 262 H CA 0.253 56.162 56.048 -0.231 0.000 1.164 262 H CB 0.009 29.572 29.762 -0.331 0.000 1.437 262 H HN 0.402 nan 8.280 nan 0.000 0.550 263 N N 0.957 119.602 118.700 -0.092 0.000 2.740 263 N HA -0.180 4.561 4.740 0.001 0.000 0.248 263 N C -0.813 174.664 175.510 -0.055 0.000 1.062 263 N CA 0.212 53.219 53.050 -0.072 0.000 0.704 263 N CB -1.792 36.663 38.487 -0.053 0.000 0.968 263 N HN 0.373 nan 8.380 nan 0.000 0.547 264 I N 1.096 121.620 120.570 -0.077 0.000 2.315 264 I HA 0.269 4.440 4.170 0.001 0.000 0.291 264 I C 1.007 177.072 176.117 -0.086 0.000 1.006 264 I CA -0.736 60.525 61.300 -0.065 0.000 1.265 264 I CB 0.732 38.691 38.000 -0.068 0.000 1.387 264 I HN 0.058 nan 8.210 nan 0.000 0.475 265 I N 7.219 127.760 120.570 -0.049 0.000 2.496 265 I HA 0.156 4.327 4.170 0.001 0.000 0.285 265 I C 0.033 176.122 176.117 -0.046 0.000 1.080 265 I CA 0.172 61.444 61.300 -0.047 0.000 1.404 265 I CB 0.593 38.581 38.000 -0.020 0.000 1.403 265 I HN 0.381 nan 8.210 nan 0.000 0.539 266 I N 8.278 128.805 120.570 -0.072 0.000 2.312 266 I HA 0.299 4.470 4.170 0.001 0.000 0.290 266 I C -1.885 174.242 176.117 0.017 0.000 1.008 266 I CA -1.815 59.441 61.300 -0.073 0.000 1.226 266 I CB 0.850 38.716 38.000 -0.223 0.000 1.371 266 I HN 0.368 nan 8.210 nan 0.000 0.468 267 P HA 0.015 nan 4.420 nan 0.000 0.269 267 P C 0.658 178.032 177.300 0.123 0.000 1.217 267 P CA -0.213 62.948 63.100 0.102 0.000 0.783 267 P CB 0.748 32.526 31.700 0.130 0.000 0.898 268 E N 0.588 120.842 120.200 0.090 0.000 2.153 268 E HA -0.210 4.141 4.350 0.001 0.000 0.194 268 E C 0.217 176.882 176.600 0.109 0.000 0.988 268 E CA 1.280 57.731 56.400 0.086 0.000 0.811 268 E CB -0.063 29.670 29.700 0.056 0.000 0.746 268 E HN 0.552 nan 8.360 nan 0.000 0.466 269 D N -0.695 119.771 120.400 0.110 0.000 2.370 269 D HA -0.024 4.617 4.640 0.001 0.000 0.230 269 D C 0.011 176.378 176.300 0.113 0.000 1.143 269 D CA -0.398 53.654 54.000 0.088 0.000 0.834 269 D CB -0.541 40.292 40.800 0.054 0.000 0.944 269 D HN 0.034 nan 8.370 nan 0.000 0.504 270 F N 1.829 121.801 119.950 0.037 0.000 2.578 270 F HA 0.222 4.749 4.527 0.000 0.000 0.376 270 F C 0.255 176.074 175.800 0.030 0.000 1.085 270 F CA -0.189 57.838 58.000 0.045 0.000 1.260 270 F CB 0.909 39.960 39.000 0.085 0.000 1.095 270 F HN -0.052 nan 8.300 nan 0.000 0.573 271 S N 7.050 122.206 115.700 -0.907 0.000 2.640 271 S HA 0.328 4.799 4.470 0.001 0.000 0.320 271 S C 0.634 174.584 174.600 -1.083 0.000 1.097 271 S CA -0.857 56.917 58.200 -0.709 0.000 1.092 271 S CB 0.692 63.680 63.200 -0.353 0.000 0.988 271 S HN 0.754 nan 8.310 nan 0.000 0.470 272 I N 6.027 126.168 120.570 -0.715 0.000 2.394 272 I HA 0.073 4.244 4.170 0.001 0.000 0.251 272 I C 2.247 178.233 176.117 -0.218 0.000 1.136 272 I CA 1.867 62.955 61.300 -0.353 0.000 1.425 272 I CB -0.634 37.389 38.000 0.039 0.000 1.079 272 I HN 0.820 nan 8.210 nan 0.000 0.425 273 A N -0.163 122.550 122.820 -0.179 0.000 1.902 273 A HA -0.211 4.110 4.320 0.001 0.000 0.217 273 A C 2.011 179.519 177.584 -0.126 0.000 1.181 273 A CA 2.104 54.081 52.037 -0.099 0.000 0.623 273 A CB -0.822 18.134 19.000 -0.073 0.000 0.818 273 A HN 0.444 nan 8.150 nan 0.000 0.443 274 D N -0.713 119.570 120.400 -0.196 0.000 2.149 274 D HA -0.098 4.543 4.640 0.001 0.000 0.201 274 D C 1.913 178.106 176.300 -0.179 0.000 0.972 274 D CA 1.373 55.268 54.000 -0.174 0.000 0.835 274 D CB -0.201 40.484 40.800 -0.192 0.000 0.966 274 D HN 0.570 nan 8.370 nan 0.000 0.476 275 K N 0.556 120.808 120.400 -0.247 0.000 2.026 275 K HA -0.084 4.237 4.320 0.001 0.000 0.208 275 K C 2.211 178.725 176.600 -0.144 0.000 1.048 275 K CA 0.750 56.921 56.287 -0.193 0.000 0.929 275 K CB -0.147 32.230 32.500 -0.205 0.000 0.713 275 K HN 0.048 nan 8.250 nan 0.000 0.439 276 I N 1.093 121.604 120.570 -0.099 0.000 2.118 276 I HA -0.325 3.846 4.170 0.001 0.000 0.241 276 I C 2.694 178.742 176.117 -0.115 0.000 1.070 276 I CA 1.347 62.621 61.300 -0.043 0.000 1.327 276 I CB -0.353 37.663 38.000 0.026 0.000 1.034 276 I HN 0.309 nan 8.210 nan 0.000 0.405 277 Q N 1.169 120.917 119.800 -0.087 0.000 2.096 277 Q HA -0.278 4.063 4.340 0.001 0.000 0.204 277 Q C 2.126 178.060 176.000 -0.110 0.000 0.982 277 Q CA 2.294 58.048 55.803 -0.082 0.000 0.850 277 Q CB -0.384 28.319 28.738 -0.058 0.000 0.901 277 Q HN 0.708 nan 8.270 nan 0.000 0.422 278 Q N -0.837 118.890 119.800 -0.122 0.000 2.135 278 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 278 Q C 1.953 177.856 176.000 -0.163 0.000 0.981 278 Q CA 1.868 57.598 55.803 -0.122 0.000 0.856 278 Q CB -0.495 28.177 28.738 -0.110 0.000 0.902 278 Q HN 0.485 nan 8.270 nan 0.000 0.425 279 I N 0.663 121.088 120.570 -0.241 0.000 2.252 279 I HA -0.234 3.937 4.170 0.001 0.000 0.245 279 I C 2.294 178.201 176.117 -0.350 0.000 1.102 279 I CA 0.949 62.027 61.300 -0.370 0.000 1.385 279 I CB -0.183 37.431 38.000 -0.644 0.000 1.064 279 I HN 0.232 nan 8.210 nan 0.000 0.414 280 L N -0.147 120.894 121.223 -0.304 0.000 2.056 280 L HA -0.177 4.164 4.340 0.001 0.000 0.207 280 L C 2.609 179.434 176.870 -0.075 0.000 1.078 280 L CA 1.445 56.186 54.840 -0.165 0.000 0.749 280 L CB -0.965 41.036 42.059 -0.097 0.000 0.901 280 L HN 0.244 nan 8.230 nan 0.000 0.433 281 T N -0.940 113.561 114.554 -0.089 0.000 2.737 281 T HA -0.150 4.201 4.350 0.001 0.000 0.265 281 T C 2.156 176.813 174.700 -0.072 0.000 1.038 281 T CA 1.614 63.672 62.100 -0.070 0.000 1.144 281 T CB -0.130 68.698 68.868 -0.067 0.000 0.866 281 T HN 0.250 nan 8.240 nan 0.000 0.434 282 S N 1.471 117.120 115.700 -0.085 0.000 2.383 282 S HA -0.137 4.333 4.470 0.001 0.000 0.229 282 S C 2.411 176.981 174.600 -0.049 0.000 1.030 282 S CA 1.794 59.951 58.200 -0.072 0.000 1.002 282 S CB -0.588 62.558 63.200 -0.090 0.000 0.829 282 S HN 0.837 nan 8.310 nan 0.000 0.467 283 T N -2.250 112.288 114.554 -0.027 0.000 3.065 283 T HA 0.427 4.778 4.350 0.001 0.000 0.252 283 T C 1.422 176.104 174.700 -0.031 0.000 1.099 283 T CA 0.747 62.887 62.100 0.066 0.000 1.063 283 T CB 0.231 69.242 68.868 0.237 0.000 0.948 283 T HN 0.595 nan 8.240 nan 0.000 0.506 284 G N 0.733 109.478 108.800 -0.093 0.000 2.132 284 G HA2 -0.206 3.754 3.960 0.001 0.000 0.234 284 G HA3 -0.206 3.754 3.960 0.001 0.000 0.234 284 G C 0.213 174.912 174.900 -0.335 0.000 0.989 284 G CA 0.038 45.002 45.100 -0.227 0.000 0.676 284 G HN 0.511 nan 8.290 nan 0.000 0.522 285 F N 1.127 121.015 119.950 -0.104 0.000 2.678 285 F HA 0.219 4.745 4.527 -0.002 0.000 0.305 285 F C 2.301 178.061 175.800 -0.066 0.000 1.090 285 F CA 0.920 58.861 58.000 -0.098 0.000 1.272 285 F CB 0.482 39.406 39.000 -0.125 0.000 1.060 285 F HN 0.173 nan 8.300 nan 0.000 0.576 286 S N -0.288 115.456 115.700 0.074 0.000 2.392 286 S HA -0.213 4.258 4.470 0.001 0.000 0.232 286 S C 1.092 175.725 174.600 0.054 0.000 1.041 286 S CA 1.767 60.001 58.200 0.057 0.000 1.026 286 S CB -0.189 63.017 63.200 0.011 0.000 0.845 286 S HN 0.363 nan 8.310 nan 0.000 0.465 287 D N 0.474 120.884 120.400 0.017 0.000 2.462 287 D HA 0.243 4.883 4.640 0.001 0.000 0.221 287 D C 0.090 176.389 176.300 -0.001 0.000 1.173 287 D CA 0.094 54.096 54.000 0.003 0.000 0.831 287 D CB 0.402 41.190 40.800 -0.019 0.000 1.001 287 D HN 0.361 nan 8.370 nan 0.000 0.499 288 K N 0.592 121.007 120.400 0.025 0.000 2.090 288 K HA 0.538 4.859 4.320 0.001 0.000 0.249 288 K C 0.211 176.825 176.600 0.023 0.000 0.995 288 K CA -0.450 55.851 56.287 0.023 0.000 0.914 288 K CB 1.636 34.173 32.500 0.062 0.000 1.057 288 K HN -0.217 nan 8.250 nan 0.000 0.462 289 R N 0.028 120.524 120.500 -0.006 0.000 2.686 289 R HA 0.300 4.641 4.340 0.001 0.000 0.283 289 R C 0.306 176.559 176.300 -0.079 0.000 0.978 289 R CA -0.528 55.546 56.100 -0.043 0.000 0.897 289 R CB 1.662 31.945 30.300 -0.029 0.000 1.192 289 R HN 0.745 nan 8.270 nan 0.000 0.457 290 A N 2.581 125.282 122.820 -0.199 0.000 1.940 290 A HA -0.232 4.088 4.320 0.001 0.000 0.219 290 A C 1.933 179.432 177.584 -0.141 0.000 1.176 290 A CA 1.794 53.611 52.037 -0.367 0.000 0.631 290 A CB -0.512 17.848 19.000 -1.067 0.000 0.814 290 A HN 0.850 nan 8.150 nan 0.000 0.446 291 R N 0.209 120.693 120.500 -0.027 0.000 2.200 291 R HA -0.087 4.254 4.340 0.001 0.000 0.234 291 R C 1.231 177.667 176.300 0.227 0.000 1.127 291 R CA 1.859 58.123 56.100 0.272 0.000 0.989 291 R CB -0.563 29.833 30.300 0.160 0.000 0.869 291 R HN 0.546 nan 8.270 nan 0.000 0.459 292 S N -1.007 114.761 115.700 0.113 0.000 2.749 292 S HA 0.335 4.806 4.470 0.001 0.000 0.246 292 S C 0.182 174.818 174.600 0.061 0.000 1.023 292 S CA -0.880 57.334 58.200 0.023 0.000 1.012 292 S CB 0.267 63.467 63.200 -0.000 0.000 0.942 292 S HN 0.115 nan 8.310 nan 0.000 0.531 293 M N 3.495 123.213 119.600 0.196 0.000 2.209 293 M HA 0.409 4.890 4.480 0.001 0.000 0.355 293 M C -0.433 176.121 176.300 0.424 0.000 1.171 293 M CA -0.609 54.834 55.300 0.237 0.000 1.069 293 M CB 1.171 33.816 32.600 0.074 0.000 1.622 293 M HN 0.306 nan 8.290 nan 0.000 0.459 294 D N 2.239 122.833 120.400 0.324 0.000 2.506 294 D HA 0.270 4.911 4.640 0.001 0.000 0.272 294 D C 0.794 177.398 176.300 0.507 0.000 1.214 294 D CA -0.426 53.797 54.000 0.371 0.000 1.067 294 D CB 0.655 41.581 40.800 0.211 0.000 1.117 294 D HN 0.554 nan 8.370 nan 0.000 0.578 295 I N -0.266 120.574 120.570 0.450 0.000 2.179 295 I HA -0.242 3.928 4.170 0.001 0.000 0.242 295 I C 1.519 177.914 176.117 0.463 0.000 1.088 295 I CA 1.448 63.061 61.300 0.521 0.000 1.357 295 I CB -0.255 37.950 38.000 0.342 0.000 1.051 295 I HN 0.306 nan 8.210 nan 0.000 0.409 296 D N 0.636 121.220 120.400 0.308 0.000 2.178 296 D HA -0.165 4.475 4.640 0.001 0.000 0.202 296 D C 1.745 178.207 176.300 0.270 0.000 0.974 296 D CA 1.066 55.216 54.000 0.250 0.000 0.841 296 D CB -0.366 40.535 40.800 0.169 0.000 0.953 296 D HN 0.309 nan 8.370 nan 0.000 0.478 297 D N 0.009 120.580 120.400 0.285 0.000 2.092 297 D HA -0.147 4.494 4.640 0.001 0.000 0.193 297 D C 2.004 178.340 176.300 0.060 0.000 0.994 297 D CA 0.713 54.882 54.000 0.282 0.000 0.828 297 D CB -0.493 40.460 40.800 0.255 0.000 0.963 297 D HN 0.234 nan 8.370 nan 0.000 0.450 298 F N 0.747 120.764 119.950 0.111 0.000 2.171 298 F HA -0.054 4.472 4.527 -0.000 0.000 0.300 298 F C 2.461 178.306 175.800 0.076 0.000 1.090 298 F CA 0.490 58.454 58.000 -0.059 0.000 1.293 298 F CB -0.225 38.619 39.000 -0.260 0.000 1.013 298 F HN -0.065 nan 8.300 nan 0.000 0.486 299 I N -0.327 120.525 120.570 0.469 0.000 2.163 299 I HA -0.338 3.833 4.170 0.001 0.000 0.243 299 I C 2.676 178.937 176.117 0.240 0.000 1.085 299 I CA 1.408 62.943 61.300 0.393 0.000 1.347 299 I CB -0.447 37.746 38.000 0.321 0.000 1.044 299 I HN 0.066 nan 8.210 nan 0.000 0.408 300 R N 0.917 121.524 120.500 0.179 0.000 2.073 300 R HA -0.216 4.125 4.340 0.001 0.000 0.234 300 R C 2.404 178.730 176.300 0.044 0.000 1.134 300 R CA 1.600 57.794 56.100 0.157 0.000 0.952 300 R CB -0.319 30.125 30.300 0.239 0.000 0.850 300 R HN 0.209 nan 8.270 nan 0.000 0.433 301 L N 1.078 122.148 121.223 -0.256 0.000 2.017 301 L HA -0.148 4.193 4.340 0.001 0.000 0.208 301 L C 2.172 179.012 176.870 -0.050 0.000 1.073 301 L CA 1.534 56.100 54.840 -0.457 0.000 0.745 301 L CB -0.733 40.767 42.059 -0.932 0.000 0.894 301 L HN 0.298 nan 8.230 nan 0.000 0.432 302 L N -0.730 120.539 121.223 0.076 0.000 2.012 302 L HA -0.277 4.064 4.340 0.001 0.000 0.210 302 L C 2.597 179.598 176.870 0.219 0.000 1.073 302 L CA 2.357 57.330 54.840 0.221 0.000 0.748 302 L CB -0.913 41.278 42.059 0.220 0.000 0.891 302 L HN 0.604 nan 8.230 nan 0.000 0.431 303 H N -0.970 118.166 119.070 0.109 0.000 2.353 303 H HA -0.074 4.487 4.556 0.009 0.000 0.300 303 H C 2.065 177.409 175.328 0.025 0.000 1.090 303 H CA 1.853 57.948 56.048 0.078 0.000 1.327 303 H CB -0.598 29.208 29.762 0.073 0.000 1.383 303 H HN 0.390 nan 8.280 nan 0.000 0.508 304 G N -0.826 107.929 108.800 -0.075 0.000 2.440 304 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 304 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 304 G C 1.360 176.081 174.900 -0.298 0.000 1.154 304 G CA 0.899 45.871 45.100 -0.214 0.000 0.767 304 G HN 0.386 nan 8.290 nan 0.000 0.552 305 F N 1.425 121.278 119.950 -0.162 0.000 2.084 305 F HA 0.017 4.546 4.527 0.002 0.000 0.296 305 F C 2.625 178.240 175.800 -0.308 0.000 1.111 305 F CA 1.282 59.165 58.000 -0.195 0.000 1.224 305 F CB -0.405 38.567 39.000 -0.047 0.000 0.991 305 F HN 0.034 nan 8.300 nan 0.000 0.471 306 N N 0.313 118.942 118.700 -0.118 0.000 2.149 306 N HA -0.147 4.594 4.740 0.001 0.000 0.188 306 N C 1.880 177.199 175.510 -0.319 0.000 1.019 306 N CA 1.370 54.178 53.050 -0.403 0.000 0.857 306 N CB -0.777 37.583 38.487 -0.211 0.000 0.997 306 N HN 0.247 nan 8.380 nan 0.000 0.426 307 A N 0.650 123.264 122.820 -0.344 0.000 2.121 307 A HA -0.053 4.268 4.320 0.001 0.000 0.218 307 A C 1.534 179.007 177.584 -0.184 0.000 1.154 307 A CA 1.033 52.897 52.037 -0.289 0.000 0.679 307 A CB -0.034 18.686 19.000 -0.466 0.000 0.795 307 A HN 0.087 nan 8.150 nan 0.000 0.458 308 E N -1.228 118.855 120.200 -0.194 0.000 2.463 308 E HA 0.231 4.581 4.350 0.001 0.000 0.193 308 E C 1.094 177.617 176.600 -0.129 0.000 1.041 308 E CA 0.576 56.896 56.400 -0.133 0.000 0.879 308 E CB 0.007 29.619 29.700 -0.146 0.000 0.997 308 E HN 0.736 nan 8.360 nan 0.000 0.478 309 G N 1.477 110.096 108.800 -0.301 0.000 2.157 309 G HA2 -0.261 3.700 3.960 0.001 0.000 0.239 309 G HA3 -0.261 3.700 3.960 0.001 0.000 0.239 309 G C 0.266 175.075 174.900 -0.150 0.000 0.982 309 G CA -0.056 44.656 45.100 -0.647 0.000 0.650 309 G HN 0.264 nan 8.290 nan 0.000 0.527 310 I N 2.088 122.541 120.570 -0.195 0.000 2.339 310 I HA 0.453 4.624 4.170 0.001 0.000 0.290 310 I C 0.253 176.076 176.117 -0.490 0.000 0.994 310 I CA -0.815 60.375 61.300 -0.184 0.000 1.191 310 I CB 1.005 38.913 38.000 -0.153 0.000 1.343 310 I HN 0.075 nan 8.210 nan 0.000 0.458 311 H N 5.455 124.372 119.070 -0.256 0.000 2.731 311 H HA 0.330 4.887 4.556 0.002 0.000 0.368 311 H C -0.481 174.619 175.328 -0.380 0.000 1.168 311 H CA -0.545 55.393 56.048 -0.182 0.000 1.181 311 H CB 2.290 32.051 29.762 -0.001 0.000 1.743 311 H HN 0.476 nan 8.280 nan 0.000 0.547 312 F N 0.330 120.322 119.950 0.069 0.000 2.695 312 F HA 0.073 4.601 4.527 0.001 0.000 0.303 312 F C 0.985 176.809 175.800 0.040 0.000 1.091 312 F CA -0.103 57.901 58.000 0.007 0.000 1.300 312 F CB 0.618 39.588 39.000 -0.050 0.000 1.071 312 F HN 0.327 nan 8.300 nan 0.000 0.578 313 S N 0.000 115.820 115.700 0.200 0.000 2.498 313 S HA 0.000 4.471 4.470 0.001 0.000 0.327 313 S CA 0.000 58.281 58.200 0.135 0.000 1.107 313 S CB 0.000 63.285 63.200 0.142 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517