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 3kl2_1_F DATA FIRST_RESID 36 DATA SEQUENCE LELDPARTAI VLIEYQNEFT SDGGVLHGAV ADVMQHTGML ANTVAVVDAA DATA SEQUENCE RQAGVPIMHA PITFAEGYGE LTRHPYGILK GVVDGKAFVK GTWGAAIVDE DATA SEQUENCE LAPVNGDIVI EGKRGLDTFA STNLDFILRS KGVDTIVLGG FLTNCCVEST DATA SEQUENCE MRTGYERGFR VITLTDCVAA TSQEEHNNAI SYDFPMFSVP MTSADVIAAL DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.876 176.870 0.010 0.000 1.165 36 L CA 0.000 54.846 54.840 0.011 0.000 0.813 36 L CB 0.000 42.068 42.059 0.014 0.000 0.961 37 E N 4.524 124.730 120.200 0.010 0.000 2.277 37 E HA 0.650 5.001 4.350 0.002 0.000 0.266 37 E C -1.531 175.076 176.600 0.011 0.000 0.901 37 E CA -0.915 55.490 56.400 0.009 0.000 0.782 37 E CB 3.008 32.713 29.700 0.007 0.000 1.228 37 E HN 0.483 nan 8.360 nan 0.000 0.424 38 L N 1.665 122.894 121.223 0.010 0.000 2.362 38 L HA 0.357 4.698 4.340 0.002 0.000 0.275 38 L C -0.799 176.076 176.870 0.009 0.000 0.998 38 L CA -0.940 53.907 54.840 0.011 0.000 0.820 38 L CB 1.828 43.892 42.059 0.008 0.000 1.270 38 L HN 0.497 nan 8.230 nan 0.000 0.415 39 D N 4.088 124.494 120.400 0.011 0.000 2.329 39 D HA 0.302 4.943 4.640 0.002 0.000 0.232 39 D C -1.855 174.450 176.300 0.008 0.000 1.088 39 D CA -1.914 52.091 54.000 0.009 0.000 0.835 39 D CB 2.038 42.844 40.800 0.010 0.000 1.078 39 D HN 0.108 nan 8.370 nan 0.000 0.495 40 P HA -0.147 nan 4.420 nan 0.000 0.215 40 P C 0.924 178.227 177.300 0.004 0.000 1.157 40 P CA 1.510 64.611 63.100 0.002 0.000 0.874 40 P CB 0.124 31.824 31.700 0.000 0.000 0.790 41 A N -0.886 121.937 122.820 0.005 0.000 2.178 41 A HA -0.114 4.207 4.320 0.002 0.000 0.218 41 A C 1.845 179.437 177.584 0.013 0.000 1.157 41 A CA 1.227 53.269 52.037 0.007 0.000 0.689 41 A CB -0.801 18.202 19.000 0.006 0.000 0.787 41 A HN 0.143 nan 8.150 nan 0.000 0.465 42 R N -1.044 119.466 120.500 0.017 0.000 2.600 42 R HA 0.185 4.526 4.340 0.002 0.000 0.392 42 R C -0.816 175.507 176.300 0.039 0.000 1.032 42 R CA 0.122 56.241 56.100 0.030 0.000 1.139 42 R CB 0.856 31.174 30.300 0.029 0.000 1.400 42 R HN 0.299 nan 8.270 nan 0.000 0.566 43 T N 0.120 114.688 114.554 0.023 0.000 2.907 43 T HA 0.779 5.131 4.350 0.002 0.000 0.292 43 T C -1.115 173.581 174.700 -0.007 0.000 1.043 43 T CA -0.708 61.400 62.100 0.014 0.000 1.003 43 T CB 2.242 71.114 68.868 0.007 0.000 1.084 43 T HN 0.135 nan 8.240 nan 0.000 0.483 44 A N 1.955 124.760 122.820 -0.026 0.000 2.547 44 A HA 0.696 5.017 4.320 0.002 0.000 0.297 44 A C -1.338 176.204 177.584 -0.069 0.000 1.056 44 A CA -0.762 51.244 52.037 -0.052 0.000 0.688 44 A CB 0.958 19.919 19.000 -0.066 0.000 1.282 44 A HN 0.647 nan 8.150 nan 0.000 0.400 45 I N 2.347 122.867 120.570 -0.083 0.000 2.352 45 I HA 0.314 4.486 4.170 0.002 0.000 0.290 45 I C -0.130 175.910 176.117 -0.129 0.000 1.036 45 I CA -0.517 60.724 61.300 -0.099 0.000 1.336 45 I CB 0.520 38.451 38.000 -0.116 0.000 1.407 45 I HN 0.248 nan 8.210 nan 0.000 0.497 46 V N 7.909 127.757 119.914 -0.110 0.000 2.347 46 V HA 0.396 4.517 4.120 0.002 0.000 0.280 46 V C 0.184 176.248 176.094 -0.050 0.000 1.021 46 V CA -0.577 61.656 62.300 -0.112 0.000 0.847 46 V CB 1.714 33.457 31.823 -0.132 0.000 0.990 46 V HN 0.434 nan 8.190 nan 0.000 0.444 47 L N 6.489 127.687 121.223 -0.041 0.000 2.280 47 L HA 0.588 4.929 4.340 0.002 0.000 0.287 47 L C -0.513 176.543 176.870 0.310 0.000 1.023 47 L CA -0.322 54.609 54.840 0.150 0.000 0.819 47 L CB 1.560 43.551 42.059 -0.112 0.000 1.212 47 L HN 0.493 nan 8.230 nan 0.000 0.420 48 I N 3.634 124.403 120.570 0.331 0.000 2.312 48 I HA 0.165 4.336 4.170 0.002 0.000 0.290 48 I C 0.269 176.539 176.117 0.255 0.000 1.008 48 I CA -0.263 61.160 61.300 0.205 0.000 1.226 48 I CB 0.918 38.971 38.000 0.087 0.000 1.371 48 I HN 0.721 nan 8.210 nan 0.000 0.468 49 E N 3.494 123.870 120.200 0.293 0.000 2.513 49 E HA -0.259 4.092 4.350 0.002 0.000 0.257 49 E C -0.819 176.039 176.600 0.430 0.000 1.098 49 E CA 0.409 57.005 56.400 0.326 0.000 0.752 49 E CB -1.278 28.641 29.700 0.366 0.000 1.324 49 E HN 0.551 nan 8.360 nan 0.000 0.403 50 Y N 0.934 121.469 120.300 0.391 0.000 2.937 50 Y HA 0.084 4.635 4.550 0.002 0.000 0.364 50 Y C 1.028 177.024 175.900 0.159 0.000 1.164 50 Y CA 0.353 58.675 58.100 0.370 0.000 2.025 50 Y CB 0.079 38.727 38.460 0.313 0.000 2.155 50 Y HN 0.134 nan 8.280 nan 0.000 0.409 51 Q N 0.074 119.985 119.800 0.186 0.000 2.306 51 Q HA 0.225 4.567 4.340 0.002 0.000 0.265 51 Q C 0.780 176.672 176.000 -0.180 0.000 1.022 51 Q CA -0.865 54.937 55.803 -0.001 0.000 0.853 51 Q CB 1.196 29.972 28.738 0.064 0.000 1.327 51 Q HN 0.411 nan 8.270 nan 0.000 0.449 52 N N 1.263 119.716 118.700 -0.413 0.000 2.132 52 N HA -0.240 4.501 4.740 0.002 0.000 0.191 52 N C 1.145 176.313 175.510 -0.570 0.000 1.015 52 N CA 1.290 53.932 53.050 -0.681 0.000 0.864 52 N CB 0.157 37.661 38.487 -1.638 0.000 1.006 52 N HN 0.594 nan 8.380 nan 0.000 0.430 53 E N -0.339 119.521 120.200 -0.567 0.000 2.187 53 E HA -0.133 4.218 4.350 0.002 0.000 0.199 53 E C 1.207 177.500 176.600 -0.511 0.000 1.004 53 E CA 1.161 57.183 56.400 -0.630 0.000 0.813 53 E CB -0.066 28.954 29.700 -1.134 0.000 0.736 53 E HN 0.300 nan 8.360 nan 0.000 0.468 54 F N -1.155 118.585 119.950 -0.350 0.000 2.315 54 F HA 0.072 4.601 4.527 0.002 0.000 0.284 54 F C 2.580 178.236 175.800 -0.239 0.000 1.049 54 F CA 1.395 59.120 58.000 -0.459 0.000 1.323 54 F CB -1.024 37.269 39.000 -1.179 0.000 1.113 54 F HN 0.089 nan 8.300 nan 0.000 0.544 55 T N -2.720 111.809 114.554 -0.042 0.000 2.904 55 T HA 0.048 4.400 4.350 0.002 0.000 0.267 55 T C 0.891 175.530 174.700 -0.102 0.000 1.059 55 T CA 0.741 62.889 62.100 0.081 0.000 1.137 55 T CB -0.428 68.507 68.868 0.111 0.000 0.879 55 T HN -0.002 nan 8.240 nan 0.000 0.467 56 S N 1.155 116.680 115.700 -0.291 0.000 2.532 56 S HA 0.571 5.043 4.470 0.002 0.000 0.301 56 S C -0.309 174.033 174.600 -0.430 0.000 1.083 56 S CA -0.397 57.611 58.200 -0.321 0.000 1.025 56 S CB 1.320 64.489 63.200 -0.053 0.000 1.056 56 S HN 0.687 nan 8.310 nan 0.000 0.494 57 D N -0.009 120.201 120.400 -0.318 0.000 2.450 57 D HA 0.445 5.086 4.640 0.002 0.000 0.247 57 D C 1.341 177.702 176.300 0.103 0.000 1.162 57 D CA 0.303 54.243 54.000 -0.100 0.000 0.879 57 D CB -0.406 40.382 40.800 -0.019 0.000 1.163 57 D HN 1.088 nan 8.370 nan 0.000 0.472 58 G N 0.915 109.790 108.800 0.125 0.000 2.307 58 G HA2 0.107 4.068 3.960 0.002 0.000 0.210 58 G HA3 0.107 4.068 3.960 0.002 0.000 0.210 58 G C 1.035 176.098 174.900 0.272 0.000 1.005 58 G CA 0.347 45.545 45.100 0.163 0.000 0.634 58 G HN 1.703 nan 8.290 nan 0.000 0.496 59 G N 0.372 109.316 108.800 0.241 0.000 2.340 59 G HA2 0.497 4.458 3.960 0.002 0.000 0.245 59 G HA3 0.497 4.458 3.960 0.002 0.000 0.245 59 G C 1.274 176.176 174.900 0.003 0.000 1.294 59 G CA 0.454 45.586 45.100 0.053 0.000 0.896 59 G HN 0.838 nan 8.290 nan 0.000 0.522 60 V N 2.863 122.722 119.914 -0.092 0.000 2.453 60 V HA -0.170 3.951 4.120 0.002 0.000 0.252 60 V C 2.238 178.285 176.094 -0.079 0.000 1.068 60 V CA 1.560 63.804 62.300 -0.093 0.000 1.070 60 V CB -0.338 31.392 31.823 -0.154 0.000 0.664 60 V HN 0.651 nan 8.190 nan 0.000 0.461 61 L N -1.426 119.722 121.223 -0.124 0.000 2.857 61 L HA 0.205 4.547 4.340 0.002 0.000 0.249 61 L C 1.911 178.850 176.870 0.113 0.000 1.172 61 L CA 0.009 54.842 54.840 -0.013 0.000 0.980 61 L CB -0.287 41.734 42.059 -0.063 0.000 1.299 61 L HN 0.344 nan 8.230 nan 0.000 0.535 62 H N 0.846 119.916 119.070 -0.001 0.000 2.395 62 H HA -0.047 4.510 4.556 0.002 0.000 0.299 62 H C 2.057 177.409 175.328 0.040 0.000 1.070 62 H CA 1.651 57.718 56.048 0.032 0.000 1.356 62 H CB 0.200 29.976 29.762 0.023 0.000 1.401 62 H HN 0.212 nan 8.280 nan 0.000 0.524 63 G N -0.185 108.601 108.800 -0.023 0.000 2.432 63 G HA2 -0.246 3.716 3.960 0.002 0.000 0.219 63 G HA3 -0.246 3.716 3.960 0.002 0.000 0.219 63 G C 1.822 176.676 174.900 -0.077 0.000 1.135 63 G CA 0.735 45.791 45.100 -0.075 0.000 0.767 63 G HN 0.591 nan 8.290 nan 0.000 0.550 64 A N 0.199 123.005 122.820 -0.024 0.000 2.014 64 A HA 0.200 4.521 4.320 0.002 0.000 0.218 64 A C 2.373 179.943 177.584 -0.023 0.000 1.163 64 A CA 2.052 54.090 52.037 0.001 0.000 0.652 64 A CB -0.248 18.788 19.000 0.060 0.000 0.808 64 A HN 0.946 nan 8.150 nan 0.000 0.449 65 V N -4.720 115.162 119.914 -0.054 0.000 3.528 65 V HA 0.549 4.670 4.120 0.002 0.000 0.294 65 V C 1.942 177.953 176.094 -0.138 0.000 1.404 65 V CA 0.688 62.956 62.300 -0.053 0.000 1.065 65 V CB -0.454 31.381 31.823 0.019 0.000 0.904 65 V HN 0.368 nan 8.190 nan 0.000 0.435 66 A N 1.020 123.657 122.820 -0.306 0.000 1.933 66 A HA -0.151 4.170 4.320 0.002 0.000 0.218 66 A C 1.872 179.308 177.584 -0.246 0.000 1.175 66 A CA 2.107 53.915 52.037 -0.381 0.000 0.628 66 A CB -0.654 18.021 19.000 -0.542 0.000 0.814 66 A HN 0.531 nan 8.150 nan 0.000 0.444 67 D N -0.086 120.167 120.400 -0.244 0.000 2.103 67 D HA -0.136 4.506 4.640 0.002 0.000 0.190 67 D C 2.077 178.097 176.300 -0.466 0.000 0.997 67 D CA 1.805 55.591 54.000 -0.357 0.000 0.833 67 D CB -0.538 40.139 40.800 -0.206 0.000 0.961 67 D HN 0.227 nan 8.370 nan 0.000 0.447 68 V N 0.933 120.702 119.914 -0.241 0.000 2.453 68 V HA -0.199 3.923 4.120 0.002 0.000 0.247 68 V C 2.545 178.520 176.094 -0.199 0.000 1.048 68 V CA 1.092 63.261 62.300 -0.218 0.000 1.049 68 V CB -0.403 31.250 31.823 -0.282 0.000 0.672 68 V HN 0.193 nan 8.190 nan 0.000 0.457 69 M N -0.654 118.869 119.600 -0.128 0.000 2.108 69 M HA -0.256 4.225 4.480 0.002 0.000 0.261 69 M C 2.416 178.690 176.300 -0.043 0.000 1.066 69 M CA 1.946 57.224 55.300 -0.037 0.000 1.107 69 M CB -0.494 32.160 32.600 0.091 0.000 1.356 69 M HN 0.362 nan 8.290 nan 0.000 0.406 70 Q N 0.028 119.761 119.800 -0.110 0.000 2.016 70 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 70 Q C 1.771 177.753 176.000 -0.029 0.000 0.978 70 Q CA 1.862 57.614 55.803 -0.085 0.000 0.833 70 Q CB -0.297 28.346 28.738 -0.157 0.000 0.895 70 Q HN 0.657 nan 8.270 nan 0.000 0.427 71 H N -0.556 118.492 119.070 -0.037 0.000 2.319 71 H HA -0.127 4.430 4.556 0.002 0.000 0.297 71 H C 2.303 177.608 175.328 -0.039 0.000 1.097 71 H CA 2.030 58.053 56.048 -0.041 0.000 1.285 71 H CB -0.036 29.688 29.762 -0.064 0.000 1.368 71 H HN 0.486 nan 8.280 nan 0.000 0.495 72 T N -2.790 111.796 114.554 0.053 0.000 2.904 72 T HA 0.051 4.403 4.350 0.002 0.000 0.267 72 T C 1.883 176.601 174.700 0.029 0.000 1.059 72 T CA 0.682 62.793 62.100 0.017 0.000 1.137 72 T CB -0.335 68.502 68.868 -0.051 0.000 0.879 72 T HN 0.622 nan 8.240 nan 0.000 0.467 73 G N 1.940 110.758 108.800 0.030 0.000 2.221 73 G HA2 -0.307 3.654 3.960 0.002 0.000 0.265 73 G HA3 -0.307 3.654 3.960 0.002 0.000 0.265 73 G C 0.630 175.559 174.900 0.049 0.000 1.041 73 G CA 0.720 45.845 45.100 0.043 0.000 0.807 73 G HN 0.791 nan 8.290 nan 0.000 0.502 74 M N -1.667 117.957 119.600 0.039 0.000 2.132 74 M HA 0.287 4.768 4.480 0.002 0.000 0.263 74 M C 2.096 178.464 176.300 0.113 0.000 1.065 74 M CA 2.159 57.485 55.300 0.044 0.000 1.122 74 M CB -0.636 31.939 32.600 -0.040 0.000 1.365 74 M HN 0.305 nan 8.290 nan 0.000 0.411 75 L N 1.248 122.560 121.223 0.148 0.000 1.971 75 L HA -0.066 4.276 4.340 0.002 0.000 0.215 75 L C 2.725 179.670 176.870 0.124 0.000 1.072 75 L CA 2.473 57.434 54.840 0.201 0.000 0.758 75 L CB -1.452 40.727 42.059 0.200 0.000 0.889 75 L HN 0.476 nan 8.230 nan 0.000 0.433 76 A N -0.786 122.088 122.820 0.090 0.000 1.908 76 A HA -0.232 4.089 4.320 0.002 0.000 0.218 76 A C 2.090 179.701 177.584 0.045 0.000 1.181 76 A CA 1.929 54.002 52.037 0.060 0.000 0.627 76 A CB -0.775 18.256 19.000 0.052 0.000 0.818 76 A HN 0.624 nan 8.150 nan 0.000 0.445 77 N N -0.248 118.482 118.700 0.049 0.000 2.084 77 N HA -0.103 4.638 4.740 0.002 0.000 0.190 77 N C 1.790 177.317 175.510 0.027 0.000 1.030 77 N CA 1.941 55.013 53.050 0.037 0.000 0.849 77 N CB -0.950 37.562 38.487 0.042 0.000 1.012 77 N HN 0.490 nan 8.380 nan 0.000 0.423 78 T N 1.470 116.047 114.554 0.040 0.000 2.652 78 T HA -0.086 4.265 4.350 0.002 0.000 0.267 78 T C 2.190 176.857 174.700 -0.054 0.000 1.039 78 T CA 1.107 63.200 62.100 -0.011 0.000 1.153 78 T CB -0.519 68.345 68.868 -0.006 0.000 0.863 78 T HN -0.046 nan 8.240 nan 0.000 0.428 79 V N 1.824 121.722 119.914 -0.026 0.000 2.250 79 V HA -0.296 3.825 4.120 0.002 0.000 0.250 79 V C 2.870 178.954 176.094 -0.018 0.000 1.060 79 V CA 2.049 64.336 62.300 -0.021 0.000 1.030 79 V CB -1.281 30.548 31.823 0.010 0.000 0.643 79 V HN 0.589 nan 8.190 nan 0.000 0.445 80 A N -0.628 122.190 122.820 -0.004 0.000 1.902 80 A HA -0.169 4.152 4.320 0.002 0.000 0.217 80 A C 2.373 179.950 177.584 -0.011 0.000 1.181 80 A CA 2.183 54.218 52.037 -0.002 0.000 0.623 80 A CB -0.693 18.311 19.000 0.007 0.000 0.818 80 A HN 0.363 nan 8.150 nan 0.000 0.443 81 V N -0.535 119.369 119.914 -0.017 0.000 2.295 81 V HA -0.230 3.892 4.120 0.002 0.000 0.246 81 V C 2.558 178.628 176.094 -0.040 0.000 1.049 81 V CA 1.980 64.265 62.300 -0.025 0.000 1.024 81 V CB -0.842 30.966 31.823 -0.025 0.000 0.648 81 V HN 0.362 nan 8.190 nan 0.000 0.447 82 V N 0.406 120.284 119.914 -0.060 0.000 2.343 82 V HA -0.263 3.858 4.120 0.002 0.000 0.247 82 V C 2.255 178.323 176.094 -0.043 0.000 1.051 82 V CA 2.259 64.516 62.300 -0.072 0.000 1.036 82 V CB -0.721 31.041 31.823 -0.102 0.000 0.654 82 V HN 0.574 nan 8.190 nan 0.000 0.451 83 D N 0.317 120.699 120.400 -0.029 0.000 2.178 83 D HA -0.096 4.545 4.640 0.002 0.000 0.201 83 D C 2.146 178.437 176.300 -0.015 0.000 0.980 83 D CA 1.494 55.483 54.000 -0.017 0.000 0.842 83 D CB -0.281 40.514 40.800 -0.009 0.000 0.948 83 D HN 0.468 nan 8.370 nan 0.000 0.472 84 A N 0.832 123.642 122.820 -0.016 0.000 1.929 84 A HA 0.094 4.416 4.320 0.002 0.000 0.216 84 A C 2.287 179.862 177.584 -0.016 0.000 1.176 84 A CA 1.702 53.731 52.037 -0.012 0.000 0.628 84 A CB -0.607 18.387 19.000 -0.010 0.000 0.816 84 A HN 0.211 nan 8.150 nan 0.000 0.444 85 A N 0.072 122.878 122.820 -0.024 0.000 1.883 85 A HA -0.182 4.139 4.320 0.002 0.000 0.217 85 A C 2.244 179.814 177.584 -0.023 0.000 1.186 85 A CA 1.486 53.506 52.037 -0.028 0.000 0.624 85 A CB -0.528 18.445 19.000 -0.045 0.000 0.822 85 A HN 0.448 nan 8.150 nan 0.000 0.444 86 R N -0.458 120.028 120.500 -0.023 0.000 2.096 86 R HA -0.204 4.138 4.340 0.002 0.000 0.240 86 R C 2.358 178.652 176.300 -0.011 0.000 1.139 86 R CA 1.912 58.002 56.100 -0.016 0.000 0.952 86 R CB -0.700 29.592 30.300 -0.013 0.000 0.854 86 R HN 0.736 nan 8.270 nan 0.000 0.436 87 Q N -0.278 119.516 119.800 -0.009 0.000 2.135 87 Q HA -0.090 4.252 4.340 0.002 0.000 0.204 87 Q C 1.970 177.966 176.000 -0.005 0.000 0.981 87 Q CA 1.647 57.447 55.803 -0.006 0.000 0.856 87 Q CB -0.093 28.642 28.738 -0.004 0.000 0.902 87 Q HN 0.372 nan 8.270 nan 0.000 0.425 88 A N -0.123 122.693 122.820 -0.007 0.000 2.167 88 A HA 0.192 4.513 4.320 0.002 0.000 0.214 88 A C 1.426 179.006 177.584 -0.006 0.000 1.151 88 A CA 0.861 52.895 52.037 -0.006 0.000 0.735 88 A CB -0.343 18.653 19.000 -0.006 0.000 0.802 88 A HN 0.475 nan 8.150 nan 0.000 0.467 89 G N -1.057 107.739 108.800 -0.008 0.000 2.225 89 G HA2 -0.154 3.807 3.960 0.002 0.000 0.264 89 G HA3 -0.154 3.807 3.960 0.002 0.000 0.264 89 G C -0.027 174.867 174.900 -0.010 0.000 1.060 89 G CA 0.155 45.251 45.100 -0.007 0.000 0.833 89 G HN 0.788 nan 8.290 nan 0.000 0.498 90 V N 1.674 121.578 119.914 -0.015 0.000 2.432 90 V HA 0.423 4.544 4.120 0.002 0.000 0.275 90 V C -1.385 174.691 176.094 -0.030 0.000 1.043 90 V CA -1.597 60.691 62.300 -0.020 0.000 0.925 90 V CB 1.533 33.343 31.823 -0.023 0.000 0.985 90 V HN 0.198 nan 8.190 nan 0.000 0.466 91 P HA 0.205 nan 4.420 nan 0.000 0.271 91 P C -0.714 176.546 177.300 -0.066 0.000 1.220 91 P CA -0.109 62.968 63.100 -0.038 0.000 0.768 91 P CB 0.391 32.074 31.700 -0.028 0.000 0.848 92 I N 4.378 124.899 120.570 -0.082 0.000 2.315 92 I HA 0.295 4.467 4.170 0.002 0.000 0.291 92 I C 0.695 176.719 176.117 -0.156 0.000 1.006 92 I CA -0.415 60.794 61.300 -0.152 0.000 1.265 92 I CB 0.054 37.947 38.000 -0.178 0.000 1.387 92 I HN 0.247 nan 8.210 nan 0.000 0.475 93 M N 5.842 125.331 119.600 -0.184 0.000 2.101 93 M HA 0.347 4.829 4.480 0.002 0.000 0.340 93 M C -0.310 175.871 176.300 -0.198 0.000 1.057 93 M CA -0.443 54.772 55.300 -0.141 0.000 0.984 93 M CB 1.075 33.607 32.600 -0.113 0.000 1.560 93 M HN 0.359 nan 8.290 nan 0.000 0.435 94 H N 1.989 121.040 119.070 -0.032 0.000 2.548 94 H HA 0.487 5.044 4.556 0.002 0.000 0.331 94 H C -0.494 174.826 175.328 -0.014 0.000 1.093 94 H CA -0.195 55.849 56.048 -0.006 0.000 1.367 94 H CB 1.441 31.203 29.762 0.000 0.000 1.455 94 H HN 0.778 nan 8.280 nan 0.000 0.519 95 A N 6.227 129.127 122.820 0.133 0.000 2.802 95 A HA 0.309 4.630 4.320 0.002 0.000 0.344 95 A C -2.547 175.070 177.584 0.055 0.000 1.215 95 A CA -1.456 50.606 52.037 0.042 0.000 0.821 95 A CB 0.335 19.320 19.000 -0.025 0.000 1.099 95 A HN 0.363 nan 8.150 nan 0.000 0.479 96 P HA 0.388 nan 4.420 nan 0.000 0.281 96 P C -0.424 176.802 177.300 -0.123 0.000 1.249 96 P CA -0.308 62.786 63.100 -0.010 0.000 0.810 96 P CB 1.600 33.291 31.700 -0.013 0.000 1.008 97 I N 1.955 122.389 120.570 -0.227 0.000 2.404 97 I HA 0.450 4.621 4.170 0.002 0.000 0.293 97 I C -0.417 175.459 176.117 -0.402 0.000 0.992 97 I CA -0.205 60.848 61.300 -0.412 0.000 1.149 97 I CB 1.689 39.357 38.000 -0.553 0.000 1.315 97 I HN 0.491 nan 8.210 nan 0.000 0.446 98 T N 2.955 117.187 114.554 -0.536 0.000 2.883 98 T HA 0.653 5.004 4.350 0.002 0.000 0.301 98 T C -1.050 173.246 174.700 -0.674 0.000 1.158 98 T CA -0.624 61.276 62.100 -0.332 0.000 1.007 98 T CB 1.695 70.468 68.868 -0.158 0.000 1.186 98 T HN 0.319 nan 8.240 nan 0.000 0.499 99 F N 0.353 120.322 119.950 0.032 0.000 2.581 99 F HA 0.709 5.236 4.527 0.001 0.000 0.311 99 F C 0.529 176.251 175.800 -0.130 0.000 1.113 99 F CA -1.216 56.776 58.000 -0.012 0.000 0.935 99 F CB 1.888 40.948 39.000 0.100 0.000 1.232 99 F HN 1.017 nan 8.300 nan 0.000 0.445 100 A N 2.223 125.070 122.820 0.045 0.000 2.540 100 A HA 0.119 4.441 4.320 0.002 0.000 0.239 100 A C 0.513 178.007 177.584 -0.151 0.000 1.061 100 A CA -0.178 51.836 52.037 -0.037 0.000 0.758 100 A CB 0.090 19.083 19.000 -0.012 0.000 0.991 100 A HN 0.759 nan 8.150 nan 0.000 0.502 101 E N 1.440 121.542 120.200 -0.163 0.000 2.481 101 E HA 0.167 4.518 4.350 0.002 0.000 0.263 101 E C 1.257 177.731 176.600 -0.209 0.000 0.992 101 E CA 1.491 57.753 56.400 -0.231 0.000 0.938 101 E CB 0.154 29.780 29.700 -0.123 0.000 0.933 101 E HN 1.629 nan 8.360 nan 0.000 0.453 102 G N 4.210 112.858 108.800 -0.254 0.000 2.217 102 G HA2 -0.354 3.607 3.960 0.002 0.000 0.246 102 G HA3 -0.354 3.607 3.960 0.002 0.000 0.246 102 G C 0.310 175.217 174.900 0.012 0.000 0.990 102 G CA 0.227 45.280 45.100 -0.079 0.000 0.627 102 G HN 0.655 nan 8.290 nan 0.000 0.522 103 Y N -1.497 118.807 120.300 0.007 0.000 4.079 103 Y HA -0.253 4.298 4.550 0.002 0.000 0.223 103 Y C 2.090 177.993 175.900 0.005 0.000 1.155 103 Y CA 1.263 59.356 58.100 -0.011 0.000 1.805 103 Y CB -1.813 36.583 38.460 -0.107 0.000 1.571 103 Y HN 0.873 nan 8.280 nan 0.000 0.654 104 G N -0.180 108.673 108.800 0.087 0.000 2.559 104 G HA2 -0.140 3.821 3.960 0.002 0.000 0.216 104 G HA3 -0.140 3.821 3.960 0.002 0.000 0.216 104 G C 1.219 176.166 174.900 0.079 0.000 1.126 104 G CA 0.741 45.881 45.100 0.066 0.000 0.778 104 G HN 0.627 nan 8.290 nan 0.000 0.543 105 E N -0.589 119.679 120.200 0.114 0.000 2.427 105 E HA 0.137 4.488 4.350 0.002 0.000 0.196 105 E C 0.589 177.270 176.600 0.134 0.000 1.028 105 E CA 0.031 56.505 56.400 0.125 0.000 0.864 105 E CB 0.114 29.912 29.700 0.163 0.000 0.813 105 E HN 0.392 nan 8.360 nan 0.000 0.514 106 L N -0.569 120.733 121.223 0.132 0.000 2.286 106 L HA 0.319 4.660 4.340 0.002 0.000 0.265 106 L C 0.572 177.480 176.870 0.063 0.000 1.012 106 L CA -1.062 53.835 54.840 0.095 0.000 0.818 106 L CB 1.308 43.404 42.059 0.061 0.000 1.337 106 L HN -0.201 nan 8.230 nan 0.000 0.438 107 T N -0.414 114.174 114.554 0.057 0.000 2.937 107 T HA 0.023 4.374 4.350 0.002 0.000 0.316 107 T C 1.290 175.999 174.700 0.016 0.000 1.079 107 T CA 0.194 62.332 62.100 0.064 0.000 1.131 107 T CB 0.479 69.411 68.868 0.105 0.000 1.000 107 T HN 0.578 nan 8.240 nan 0.000 0.549 108 R N 1.640 122.132 120.500 -0.013 0.000 2.120 108 R HA -0.032 4.309 4.340 0.002 0.000 0.234 108 R C 0.689 176.766 176.300 -0.371 0.000 1.123 108 R CA 1.189 57.153 56.100 -0.227 0.000 0.975 108 R CB -0.138 29.952 30.300 -0.350 0.000 0.866 108 R HN 0.704 nan 8.270 nan 0.000 0.446 109 H N 0.976 120.062 119.070 0.028 0.000 2.317 109 H HA 0.270 4.827 4.556 0.002 0.000 0.231 109 H C -2.156 173.212 175.328 0.066 0.000 1.442 109 H CA -2.043 54.025 56.048 0.034 0.000 1.336 109 H CB 0.383 30.166 29.762 0.035 0.000 1.533 109 H HN 0.127 nan 8.280 nan 0.000 0.522 110 P HA -0.040 nan 4.420 nan 0.000 0.268 110 P C -0.324 177.073 177.300 0.162 0.000 1.208 110 P CA 0.206 63.353 63.100 0.080 0.000 0.777 110 P CB 0.967 32.631 31.700 -0.060 0.000 0.875 111 Y N -1.344 118.962 120.300 0.010 0.000 2.662 111 Y HA 0.705 5.256 4.550 0.002 0.000 0.335 111 Y C 0.642 176.544 175.900 0.003 0.000 1.066 111 Y CA -0.444 57.660 58.100 0.007 0.000 1.116 111 Y CB 0.437 38.906 38.460 0.014 0.000 1.308 111 Y HN 0.912 nan 8.280 nan 0.000 0.502 112 G N 1.038 109.832 108.800 -0.010 0.000 2.598 112 G HA2 -0.338 3.623 3.960 0.002 0.000 0.244 112 G HA3 -0.338 3.623 3.960 0.002 0.000 0.244 112 G C 0.240 175.087 174.900 -0.089 0.000 1.302 112 G CA 0.311 45.352 45.100 -0.098 0.000 0.903 112 G HN 1.304 nan 8.290 nan 0.000 0.575 113 I N 0.655 121.177 120.570 -0.080 0.000 2.423 113 I HA -0.011 4.160 4.170 0.002 0.000 0.254 113 I C 2.575 178.659 176.117 -0.056 0.000 1.151 113 I CA 1.730 63.009 61.300 -0.036 0.000 1.421 113 I CB -0.303 37.697 38.000 -0.000 0.000 1.079 113 I HN 0.459 nan 8.210 nan 0.000 0.431 114 L N -0.194 120.964 121.223 -0.109 0.000 2.291 114 L HA -0.161 4.180 4.340 0.002 0.000 0.214 114 L C 2.418 179.175 176.870 -0.189 0.000 1.120 114 L CA 0.788 55.542 54.840 -0.143 0.000 0.799 114 L CB -0.670 41.300 42.059 -0.148 0.000 0.925 114 L HN 0.234 nan 8.230 nan 0.000 0.446 115 K N 0.593 120.910 120.400 -0.139 0.000 2.113 115 K HA -0.186 4.136 4.320 0.002 0.000 0.208 115 K C 1.949 178.468 176.600 -0.134 0.000 1.047 115 K CA 1.543 57.758 56.287 -0.119 0.000 0.928 115 K CB -0.194 32.281 32.500 -0.042 0.000 0.716 115 K HN 0.379 nan 8.250 nan 0.000 0.446 116 G N -0.110 108.633 108.800 -0.094 0.000 2.464 116 G HA2 -0.110 3.852 3.960 0.002 0.000 0.217 116 G HA3 -0.110 3.852 3.960 0.002 0.000 0.217 116 G C 1.407 176.251 174.900 -0.094 0.000 1.138 116 G CA 0.420 45.480 45.100 -0.068 0.000 0.793 116 G HN 0.160 nan 8.290 nan 0.000 0.539 117 V N 0.750 120.586 119.914 -0.130 0.000 2.270 117 V HA -0.160 3.961 4.120 0.002 0.000 0.245 117 V C 2.961 178.782 176.094 -0.456 0.000 1.043 117 V CA 1.476 63.672 62.300 -0.173 0.000 1.014 117 V CB -0.598 31.126 31.823 -0.165 0.000 0.645 117 V HN 0.223 nan 8.190 nan 0.000 0.447 118 V N 0.541 120.033 119.914 -0.703 0.000 2.233 118 V HA -0.296 3.825 4.120 0.002 0.000 0.247 118 V C 2.325 178.128 176.094 -0.486 0.000 1.050 118 V CA 2.428 64.123 62.300 -1.008 0.000 1.010 118 V CB -0.834 30.542 31.823 -0.746 0.000 0.637 118 V HN 0.538 nan 8.190 nan 0.000 0.444 119 D N 0.655 120.891 120.400 -0.273 0.000 2.144 119 D HA -0.106 4.536 4.640 0.002 0.000 0.199 119 D C 2.094 178.335 176.300 -0.100 0.000 0.984 119 D CA 1.637 55.551 54.000 -0.142 0.000 0.834 119 D CB -0.542 40.203 40.800 -0.092 0.000 0.955 119 D HN 0.512 nan 8.370 nan 0.000 0.465 120 G N -0.229 108.506 108.800 -0.109 0.000 2.712 120 G HA2 -0.130 3.831 3.960 0.002 0.000 0.212 120 G HA3 -0.130 3.831 3.960 0.002 0.000 0.212 120 G C 0.350 175.228 174.900 -0.037 0.000 1.142 120 G CA -0.090 44.971 45.100 -0.065 0.000 0.789 120 G HN 0.195 nan 8.290 nan 0.000 0.535 121 K N -0.812 119.579 120.400 -0.013 0.000 3.239 121 K HA -0.143 4.179 4.320 0.002 0.000 0.270 121 K C 0.275 176.953 176.600 0.129 0.000 1.049 121 K CA 0.055 56.441 56.287 0.164 0.000 0.769 121 K CB -1.684 30.893 32.500 0.129 0.000 1.305 121 K HN 0.515 nan 8.250 nan 0.000 0.469 122 A N 0.119 123.003 122.820 0.107 0.000 2.306 122 A HA 0.768 5.089 4.320 0.002 0.000 0.330 122 A C 0.510 178.212 177.584 0.196 0.000 1.146 122 A CA -0.299 51.686 52.037 -0.086 0.000 0.827 122 A CB 0.100 18.902 19.000 -0.330 0.000 1.178 122 A HN 0.462 nan 8.150 nan 0.000 0.490 123 F N -0.584 119.409 119.950 0.071 0.000 3.074 123 F HA -0.180 4.348 4.527 0.002 0.000 0.289 123 F C 0.445 176.334 175.800 0.149 0.000 0.863 123 F CA 0.280 58.334 58.000 0.091 0.000 1.121 123 F CB -2.163 36.947 39.000 0.184 0.000 1.169 123 F HN 0.256 nan 8.300 nan 0.000 0.570 124 V N 1.178 121.201 119.914 0.182 0.000 2.529 124 V HA -0.030 4.091 4.120 0.002 0.000 0.292 124 V C 1.048 177.168 176.094 0.043 0.000 1.028 124 V CA -0.473 61.867 62.300 0.067 0.000 1.074 124 V CB 1.152 32.956 31.823 -0.033 0.000 0.958 124 V HN 0.223 nan 8.190 nan 0.000 0.481 125 K N 3.670 124.083 120.400 0.021 0.000 2.511 125 K HA 0.219 4.540 4.320 0.002 0.000 0.280 125 K C 1.284 177.881 176.600 -0.006 0.000 1.008 125 K CA 1.077 57.363 56.287 -0.002 0.000 1.050 125 K CB -0.015 32.470 32.500 -0.025 0.000 0.889 125 K HN 1.074 nan 8.250 nan 0.000 0.484 126 G N 2.226 111.024 108.800 -0.004 0.000 2.217 126 G HA2 -0.310 3.651 3.960 0.002 0.000 0.246 126 G HA3 -0.310 3.651 3.960 0.002 0.000 0.246 126 G C 0.257 175.171 174.900 0.023 0.000 0.990 126 G CA 0.521 45.623 45.100 0.003 0.000 0.627 126 G HN 0.843 nan 8.290 nan 0.000 0.522 127 T N -3.002 111.571 114.554 0.031 0.000 2.816 127 T HA 0.380 4.731 4.350 0.002 0.000 0.282 127 T C 1.048 175.812 174.700 0.107 0.000 0.993 127 T CA 0.546 62.690 62.100 0.072 0.000 0.994 127 T CB 1.455 70.363 68.868 0.067 0.000 1.025 127 T HN 0.817 nan 8.240 nan 0.000 0.529 128 W N 1.568 122.843 121.300 -0.041 0.000 2.363 128 W HA 0.089 4.750 4.660 0.002 0.000 0.296 128 W C 2.186 178.670 176.519 -0.059 0.000 1.212 128 W CA 1.494 58.812 57.345 -0.045 0.000 1.260 128 W CB -0.858 28.574 29.460 -0.047 0.000 1.131 128 W HN 0.902 nan 8.180 nan 0.000 0.530 129 G N 0.523 109.297 108.800 -0.043 0.000 2.440 129 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 129 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 129 G C 1.571 176.276 174.900 -0.325 0.000 1.154 129 G CA 1.455 46.355 45.100 -0.332 0.000 0.767 129 G HN 0.475 nan 8.290 nan 0.000 0.552 130 A N 0.322 123.058 122.820 -0.141 0.000 2.067 130 A HA 0.644 4.966 4.320 0.002 0.000 0.217 130 A C 1.706 179.239 177.584 -0.085 0.000 1.156 130 A CA 1.099 53.117 52.037 -0.032 0.000 0.683 130 A CB -0.344 18.671 19.000 0.025 0.000 0.808 130 A HN 0.825 nan 8.150 nan 0.000 0.455 131 A N 0.002 122.720 122.820 -0.171 0.000 2.407 131 A HA 0.505 4.826 4.320 0.002 0.000 0.248 131 A C 0.247 177.713 177.584 -0.197 0.000 1.082 131 A CA -0.385 51.552 52.037 -0.166 0.000 0.785 131 A CB -0.139 18.770 19.000 -0.153 0.000 1.020 131 A HN 0.394 nan 8.150 nan 0.000 0.489 132 I N 1.831 122.315 120.570 -0.143 0.000 2.648 132 I HA 0.014 4.186 4.170 0.002 0.000 0.284 132 I C 0.773 176.817 176.117 -0.122 0.000 1.153 132 I CA 0.084 61.309 61.300 -0.125 0.000 1.426 132 I CB 0.860 38.723 38.000 -0.228 0.000 1.381 132 I HN 0.468 nan 8.210 nan 0.000 0.571 133 V N 6.830 126.709 119.914 -0.059 0.000 2.788 133 V HA -0.111 4.011 4.120 0.002 0.000 0.307 133 V C 1.122 177.210 176.094 -0.011 0.000 1.069 133 V CA 0.338 62.615 62.300 -0.038 0.000 1.173 133 V CB 0.870 32.726 31.823 0.054 0.000 0.925 133 V HN 0.788 nan 8.190 nan 0.000 0.492 134 D N 3.907 124.313 120.400 0.010 0.000 2.106 134 D HA -0.160 4.481 4.640 0.002 0.000 0.191 134 D C 2.175 178.488 176.300 0.022 0.000 0.997 134 D CA 2.029 56.042 54.000 0.022 0.000 0.834 134 D CB -0.270 40.561 40.800 0.052 0.000 0.956 134 D HN 0.926 nan 8.370 nan 0.000 0.448 135 E N 0.179 120.401 120.200 0.037 0.000 2.333 135 E HA -0.068 4.284 4.350 0.002 0.000 0.198 135 E C 1.970 178.585 176.600 0.026 0.000 1.007 135 E CA 0.688 57.109 56.400 0.035 0.000 0.845 135 E CB -0.622 29.106 29.700 0.047 0.000 0.766 135 E HN 0.330 nan 8.360 nan 0.000 0.507 136 L N -0.426 120.811 121.223 0.024 0.000 3.014 136 L HA 0.473 4.814 4.340 0.002 0.000 0.263 136 L C 1.120 177.994 176.870 0.005 0.000 1.207 136 L CA -0.342 54.517 54.840 0.031 0.000 1.017 136 L CB 0.505 42.585 42.059 0.035 0.000 1.360 136 L HN 0.353 nan 8.230 nan 0.000 0.560 137 A N 1.437 124.239 122.820 -0.031 0.000 2.587 137 A HA 0.183 4.504 4.320 0.002 0.000 0.235 137 A C -2.153 175.405 177.584 -0.043 0.000 1.044 137 A CA -0.525 51.466 52.037 -0.076 0.000 0.754 137 A CB -0.658 18.322 19.000 -0.034 0.000 0.968 137 A HN 0.026 nan 8.150 nan 0.000 0.509 138 P HA 0.323 nan 4.420 nan 0.000 0.271 138 P C -0.257 177.055 177.300 0.020 0.000 1.220 138 P CA 0.048 63.160 63.100 0.019 0.000 0.768 138 P CB 0.755 32.450 31.700 -0.007 0.000 0.848 139 V N -1.223 118.715 119.914 0.040 0.000 3.155 139 V HA 0.732 4.853 4.120 0.002 0.000 0.313 139 V C 0.338 176.444 176.094 0.021 0.000 1.162 139 V CA -1.026 61.287 62.300 0.022 0.000 1.048 139 V CB 0.572 32.405 31.823 0.017 0.000 1.092 139 V HN 0.546 nan 8.190 nan 0.000 0.447 140 N N 0.062 118.770 118.700 0.013 0.000 1.939 140 N HA 0.367 5.108 4.740 0.002 0.000 0.301 140 N C 1.454 176.971 175.510 0.011 0.000 1.353 140 N CA 1.460 54.517 53.050 0.011 0.000 0.851 140 N CB -0.916 37.576 38.487 0.008 0.000 1.153 140 N HN 2.658 nan 8.380 nan 0.000 0.496 141 G N 0.709 109.516 108.800 0.013 0.000 2.254 141 G HA2 -0.196 3.765 3.960 0.002 0.000 0.225 141 G HA3 -0.196 3.765 3.960 0.002 0.000 0.225 141 G C -0.025 174.883 174.900 0.013 0.000 1.003 141 G CA 0.183 45.290 45.100 0.011 0.000 0.622 141 G HN 0.881 nan 8.290 nan 0.000 0.507 142 D N 0.966 121.380 120.400 0.023 0.000 2.488 142 D HA 0.405 5.046 4.640 0.002 0.000 0.238 142 D C 0.853 177.176 176.300 0.039 0.000 1.138 142 D CA 0.428 54.449 54.000 0.035 0.000 0.873 142 D CB 0.757 41.608 40.800 0.086 0.000 1.183 142 D HN 0.427 nan 8.370 nan 0.000 0.458 143 I N 1.444 122.031 120.570 0.028 0.000 2.385 143 I HA 0.156 4.327 4.170 0.002 0.000 0.294 143 I C -0.150 175.999 176.117 0.054 0.000 0.988 143 I CA -0.788 60.528 61.300 0.026 0.000 1.265 143 I CB 1.521 39.525 38.000 0.006 0.000 1.388 143 I HN -0.036 nan 8.210 nan 0.000 0.480 144 V N 6.998 126.940 119.914 0.046 0.000 2.328 144 V HA 0.303 4.424 4.120 0.002 0.000 0.278 144 V C 0.363 176.464 176.094 0.011 0.000 1.021 144 V CA -0.700 61.631 62.300 0.053 0.000 0.838 144 V CB 0.984 32.824 31.823 0.029 0.000 0.999 144 V HN 0.405 nan 8.190 nan 0.000 0.447 145 I N 4.382 124.953 120.570 0.002 0.000 2.692 145 I HA 0.224 4.395 4.170 0.002 0.000 0.284 145 I C 0.662 176.753 176.117 -0.044 0.000 1.159 145 I CA 0.401 61.681 61.300 -0.033 0.000 1.423 145 I CB 0.523 38.485 38.000 -0.064 0.000 1.380 145 I HN 0.698 nan 8.210 nan 0.000 0.580 146 E N 2.506 122.673 120.200 -0.055 0.000 2.256 146 E HA 0.597 4.948 4.350 0.002 0.000 0.267 146 E C 0.491 177.044 176.600 -0.078 0.000 0.892 146 E CA -0.330 56.031 56.400 -0.066 0.000 0.775 146 E CB 1.989 31.654 29.700 -0.060 0.000 1.207 146 E HN 0.806 nan 8.360 nan 0.000 0.420 147 G N 2.106 110.849 108.800 -0.094 0.000 2.253 147 G HA2 -0.269 3.692 3.960 0.002 0.000 0.209 147 G HA3 -0.269 3.692 3.960 0.002 0.000 0.209 147 G C 0.279 175.101 174.900 -0.132 0.000 0.997 147 G CA -0.128 44.913 45.100 -0.097 0.000 0.640 147 G HN 0.399 nan 8.290 nan 0.000 0.496 148 K N 0.975 121.283 120.400 -0.153 0.000 2.466 148 K HA 0.254 4.575 4.320 0.002 0.000 0.278 148 K C 1.274 177.708 176.600 -0.278 0.000 1.048 148 K CA 0.339 56.521 56.287 -0.175 0.000 1.088 148 K CB 0.225 32.623 32.500 -0.171 0.000 0.884 148 K HN 0.203 nan 8.250 nan 0.000 0.478 149 R N 2.373 122.761 120.500 -0.187 0.000 2.507 149 R HA 0.141 4.482 4.340 0.002 0.000 0.230 149 R C 0.725 177.068 176.300 0.072 0.000 0.897 149 R CA 0.318 56.318 56.100 -0.167 0.000 1.006 149 R CB 0.981 31.276 30.300 -0.007 0.000 1.341 149 R HN 0.746 nan 8.270 nan 0.000 0.604 150 G N 0.098 108.915 108.800 0.029 0.000 2.857 150 G HA2 0.382 4.343 3.960 0.002 0.000 0.217 150 G HA3 0.382 4.343 3.960 0.002 0.000 0.217 150 G C 0.463 175.376 174.900 0.021 0.000 1.357 150 G CA -0.432 44.700 45.100 0.053 0.000 1.033 150 G HN -0.103 nan 8.290 nan 0.000 0.571 151 L N -0.456 120.780 121.223 0.022 0.000 2.362 151 L HA 0.225 4.566 4.340 0.002 0.000 0.204 151 L C 0.775 177.656 176.870 0.019 0.000 1.060 151 L CA 0.408 55.260 54.840 0.020 0.000 0.827 151 L CB -1.079 40.995 42.059 0.025 0.000 1.027 151 L HN 0.376 nan 8.230 nan 0.000 0.474 152 D N 0.550 120.970 120.400 0.032 0.000 2.383 152 D HA 0.004 4.645 4.640 0.002 0.000 0.252 152 D C 1.022 177.349 176.300 0.044 0.000 1.166 152 D CA 0.365 54.402 54.000 0.062 0.000 0.879 152 D CB 1.541 42.393 40.800 0.086 0.000 1.164 152 D HN 0.016 nan 8.370 nan 0.000 0.462 153 T N 3.450 118.008 114.554 0.005 0.000 2.915 153 T HA -0.098 4.253 4.350 0.002 0.000 0.269 153 T C 1.541 176.149 174.700 -0.153 0.000 1.071 153 T CA 0.744 62.775 62.100 -0.117 0.000 1.132 153 T CB -0.228 68.501 68.868 -0.232 0.000 0.878 153 T HN 0.416 nan 8.240 nan 0.000 0.479 154 F N 1.308 121.256 119.950 -0.004 0.000 2.456 154 F HA 0.241 4.770 4.527 0.002 0.000 0.298 154 F C 2.430 178.245 175.800 0.025 0.000 1.104 154 F CA 0.319 58.330 58.000 0.020 0.000 1.435 154 F CB -0.313 38.711 39.000 0.039 0.000 1.078 154 F HN 0.132 nan 8.300 nan 0.000 0.546 155 A N -0.842 122.082 122.820 0.173 0.000 2.123 155 A HA 0.007 4.328 4.320 0.002 0.000 0.214 155 A C 1.714 179.338 177.584 0.067 0.000 1.152 155 A CA 1.300 53.406 52.037 0.114 0.000 0.728 155 A CB -0.542 18.509 19.000 0.085 0.000 0.814 155 A HN 0.267 nan 8.150 nan 0.000 0.464 156 S N -1.511 114.210 115.700 0.035 0.000 3.009 156 S HA 0.275 4.746 4.470 0.002 0.000 0.254 156 S C 0.319 174.908 174.600 -0.018 0.000 1.004 156 S CA 0.358 58.563 58.200 0.008 0.000 1.119 156 S CB -0.635 62.562 63.200 -0.006 0.000 1.075 156 S HN 0.688 nan 8.310 nan 0.000 0.618 157 T N -0.060 114.484 114.554 -0.016 0.000 2.831 157 T HA 0.510 4.861 4.350 0.002 0.000 0.287 157 T C 0.043 174.733 174.700 -0.017 0.000 1.070 157 T CA -0.491 61.583 62.100 -0.044 0.000 1.010 157 T CB 1.168 69.982 68.868 -0.090 0.000 1.264 157 T HN 0.043 nan 8.240 nan 0.000 0.532 158 N N 0.341 119.023 118.700 -0.029 0.000 2.362 158 N HA 0.071 4.812 4.740 0.002 0.000 0.204 158 N C 1.269 176.808 175.510 0.049 0.000 1.166 158 N CA -0.262 52.795 53.050 0.010 0.000 0.831 158 N CB -0.419 38.043 38.487 -0.042 0.000 1.008 158 N HN 0.483 nan 8.380 nan 0.000 0.472 159 L N 0.639 121.835 121.223 -0.044 0.000 2.017 159 L HA -0.113 4.229 4.340 0.002 0.000 0.208 159 L C 1.753 178.625 176.870 0.003 0.000 1.073 159 L CA 1.895 56.655 54.840 -0.134 0.000 0.745 159 L CB -0.895 40.892 42.059 -0.454 0.000 0.894 159 L HN 0.139 nan 8.230 nan 0.000 0.432 160 D N -1.344 119.151 120.400 0.159 0.000 2.078 160 D HA -0.300 4.341 4.640 0.002 0.000 0.193 160 D C 2.110 178.585 176.300 0.291 0.000 0.990 160 D CA 1.702 55.940 54.000 0.396 0.000 0.827 160 D CB -0.364 40.732 40.800 0.494 0.000 0.975 160 D HN 0.368 nan 8.370 nan 0.000 0.451 161 F N 0.671 120.695 119.950 0.124 0.000 2.085 161 F HA -0.240 4.289 4.527 0.004 0.000 0.299 161 F C 2.063 177.906 175.800 0.072 0.000 1.096 161 F CA 1.658 59.709 58.000 0.085 0.000 1.227 161 F CB -0.190 38.841 39.000 0.051 0.000 0.983 161 F HN 0.053 nan 8.300 nan 0.000 0.482 162 I N -0.378 120.386 120.570 0.323 0.000 2.286 162 I HA -0.289 3.882 4.170 0.002 0.000 0.245 162 I C 2.327 178.493 176.117 0.082 0.000 1.104 162 I CA 0.983 62.409 61.300 0.210 0.000 1.397 162 I CB -0.489 37.604 38.000 0.155 0.000 1.072 162 I HN 0.185 nan 8.210 nan 0.000 0.417 163 L N 0.153 121.429 121.223 0.088 0.000 2.012 163 L HA -0.224 4.118 4.340 0.002 0.000 0.210 163 L C 2.821 179.777 176.870 0.143 0.000 1.073 163 L CA 1.294 56.199 54.840 0.108 0.000 0.748 163 L CB -0.596 41.531 42.059 0.113 0.000 0.891 163 L HN 0.205 nan 8.230 nan 0.000 0.431 164 R N -0.717 119.860 120.500 0.127 0.000 2.075 164 R HA -0.096 4.246 4.340 0.002 0.000 0.232 164 R C 2.516 178.763 176.300 -0.088 0.000 1.126 164 R CA 1.419 57.534 56.100 0.026 0.000 0.963 164 R CB -1.041 29.242 30.300 -0.029 0.000 0.858 164 R HN 0.266 nan 8.270 nan 0.000 0.435 165 S N 0.835 116.418 115.700 -0.194 0.000 2.382 165 S HA -0.080 4.391 4.470 0.002 0.000 0.228 165 S C 1.570 176.126 174.600 -0.074 0.000 1.027 165 S CA 1.165 59.237 58.200 -0.214 0.000 0.991 165 S CB 0.089 63.102 63.200 -0.311 0.000 0.823 165 S HN 0.257 nan 8.310 nan 0.000 0.469 166 K N -0.049 120.337 120.400 -0.023 0.000 2.486 166 K HA 0.127 4.448 4.320 0.002 0.000 0.194 166 K C 1.102 177.708 176.600 0.010 0.000 1.033 166 K CA 0.531 56.820 56.287 0.004 0.000 1.004 166 K CB -0.146 32.366 32.500 0.020 0.000 0.798 166 K HN 0.505 nan 8.250 nan 0.000 0.495 167 G N 1.548 110.356 108.800 0.013 0.000 2.182 167 G HA2 -0.214 3.748 3.960 0.002 0.000 0.248 167 G HA3 -0.214 3.748 3.960 0.002 0.000 0.248 167 G C -0.062 174.870 174.900 0.055 0.000 1.042 167 G CA -0.126 44.986 45.100 0.021 0.000 0.775 167 G HN 0.106 nan 8.290 nan 0.000 0.501 168 V N 1.132 121.107 119.914 0.101 0.000 2.432 168 V HA 0.462 4.583 4.120 0.002 0.000 0.275 168 V C 1.011 177.262 176.094 0.261 0.000 1.043 168 V CA 0.507 62.888 62.300 0.134 0.000 0.925 168 V CB 1.603 33.486 31.823 0.101 0.000 0.985 168 V HN 0.539 nan 8.190 nan 0.000 0.466 169 D N 1.624 122.148 120.400 0.207 0.000 2.474 169 D HA 0.078 4.719 4.640 0.002 0.000 0.213 169 D C 0.376 176.850 176.300 0.290 0.000 1.120 169 D CA 0.026 54.168 54.000 0.237 0.000 0.836 169 D CB 0.651 41.495 40.800 0.073 0.000 1.019 169 D HN 0.455 nan 8.370 nan 0.000 0.507 170 T N 1.497 116.174 114.554 0.206 0.000 2.937 170 T HA 0.520 4.871 4.350 0.002 0.000 0.297 170 T C -0.316 174.421 174.700 0.062 0.000 0.991 170 T CA -0.790 61.391 62.100 0.134 0.000 0.990 170 T CB 1.521 70.435 68.868 0.077 0.000 0.991 170 T HN 0.226 nan 8.240 nan 0.000 0.440 171 I N 0.237 120.822 120.570 0.024 0.000 2.474 171 I HA 0.827 4.999 4.170 0.002 0.000 0.294 171 I C -1.013 175.089 176.117 -0.026 0.000 1.005 171 I CA -1.239 60.028 61.300 -0.054 0.000 1.113 171 I CB 1.738 39.638 38.000 -0.167 0.000 1.289 171 I HN 0.211 nan 8.210 nan 0.000 0.436 172 V N 7.086 126.979 119.914 -0.035 0.000 2.333 172 V HA 0.398 4.520 4.120 0.002 0.000 0.274 172 V C 0.286 176.362 176.094 -0.031 0.000 1.028 172 V CA -0.412 61.874 62.300 -0.023 0.000 0.851 172 V CB 1.149 32.960 31.823 -0.019 0.000 1.000 172 V HN 0.573 nan 8.190 nan 0.000 0.456 173 L N 4.595 125.803 121.223 -0.024 0.000 2.325 173 L HA 0.925 5.266 4.340 0.002 0.000 0.279 173 L C 0.668 177.554 176.870 0.027 0.000 1.054 173 L CA -0.125 54.706 54.840 -0.016 0.000 0.804 173 L CB 1.664 43.695 42.059 -0.048 0.000 1.200 173 L HN 0.752 nan 8.230 nan 0.000 0.436 174 G N 0.257 109.100 108.800 0.071 0.000 2.692 174 G HA2 0.734 4.696 3.960 0.002 0.000 0.291 174 G HA3 0.734 4.696 3.960 0.002 0.000 0.291 174 G C -0.730 174.262 174.900 0.153 0.000 1.423 174 G CA -0.002 45.171 45.100 0.122 0.000 0.843 174 G HN 0.974 nan 8.290 nan 0.000 0.486 175 G N -1.349 107.393 108.800 -0.097 0.000 2.250 175 G HA2 0.405 4.366 3.960 0.002 0.000 0.252 175 G HA3 0.405 4.366 3.960 0.002 0.000 0.252 175 G C -1.457 172.982 174.900 -0.768 0.000 1.325 175 G CA -0.684 44.071 45.100 -0.575 0.000 1.091 175 G HN 0.940 nan 8.290 nan 0.000 0.476 176 F N 0.266 120.009 119.950 -0.345 0.000 2.522 176 F HA 0.794 5.322 4.527 0.002 0.000 0.324 176 F C 0.682 176.359 175.800 -0.205 0.000 1.077 176 F CA -0.796 56.962 58.000 -0.404 0.000 0.944 176 F CB 1.918 40.423 39.000 -0.824 0.000 1.175 176 F HN 0.388 nan 8.300 nan 0.000 0.468 177 L N 1.168 122.400 121.223 0.016 0.000 2.375 177 L HA 0.390 4.731 4.340 0.002 0.000 0.268 177 L C 1.204 178.086 176.870 0.021 0.000 1.058 177 L CA -0.416 54.407 54.840 -0.028 0.000 0.803 177 L CB 1.239 43.301 42.059 0.005 0.000 1.212 177 L HN 0.706 nan 8.230 nan 0.000 0.451 178 T N -0.067 114.512 114.554 0.042 0.000 2.684 178 T HA -0.141 4.210 4.350 0.002 0.000 0.267 178 T C 1.267 176.052 174.700 0.141 0.000 1.036 178 T CA 1.933 64.096 62.100 0.106 0.000 1.148 178 T CB -0.249 68.669 68.868 0.084 0.000 0.863 178 T HN 0.756 nan 8.240 nan 0.000 0.436 179 N N -0.162 118.591 118.700 0.088 0.000 2.235 179 N HA 0.122 4.864 4.740 0.002 0.000 0.209 179 N C 0.927 176.480 175.510 0.072 0.000 1.122 179 N CA -0.145 52.958 53.050 0.088 0.000 0.845 179 N CB -0.375 38.145 38.487 0.056 0.000 1.004 179 N HN 0.404 nan 8.380 nan 0.000 0.499 180 C N -0.507 118.835 119.300 0.069 0.000 3.077 180 C HA 0.292 4.753 4.460 0.002 0.000 0.090 180 C C 2.415 177.434 174.990 0.049 0.000 2.474 180 C CA 0.314 59.366 59.018 0.057 0.000 1.174 180 C CB 0.051 27.831 27.740 0.067 0.000 2.044 180 C HN 0.511 nan 8.230 nan 0.000 0.523 181 C N 1.683 121.015 119.300 0.055 0.000 2.391 181 C HA -0.099 4.363 4.460 0.002 0.000 0.276 181 C C 2.476 177.485 174.990 0.032 0.000 1.217 181 C CA 1.659 60.703 59.018 0.044 0.000 1.766 181 C CB -1.656 26.121 27.740 0.062 0.000 2.046 181 C HN 0.664 nan 8.230 nan 0.000 0.475 182 V N 0.588 120.527 119.914 0.040 0.000 2.323 182 V HA -0.197 3.925 4.120 0.002 0.000 0.244 182 V C 2.475 178.562 176.094 -0.012 0.000 1.041 182 V CA 2.241 64.557 62.300 0.027 0.000 1.025 182 V CB -0.803 31.061 31.823 0.068 0.000 0.656 182 V HN 0.600 nan 8.190 nan 0.000 0.451 183 E N 0.421 120.648 120.200 0.045 0.000 2.070 183 E HA -0.237 4.114 4.350 0.002 0.000 0.197 183 E C 2.317 178.860 176.600 -0.094 0.000 1.004 183 E CA 1.898 58.292 56.400 -0.009 0.000 0.805 183 E CB -0.188 29.563 29.700 0.085 0.000 0.744 183 E HN 0.534 nan 8.360 nan 0.000 0.451 184 S N -0.423 115.252 115.700 -0.042 0.000 2.368 184 S HA -0.136 4.335 4.470 0.002 0.000 0.225 184 S C 1.992 176.591 174.600 -0.002 0.000 1.030 184 S CA 1.523 59.698 58.200 -0.043 0.000 0.999 184 S CB -0.373 62.827 63.200 -0.000 0.000 0.844 184 S HN 0.405 nan 8.310 nan 0.000 0.459 185 T N 2.308 116.886 114.554 0.040 0.000 2.746 185 T HA -0.070 4.281 4.350 0.002 0.000 0.267 185 T C 1.770 176.552 174.700 0.136 0.000 1.039 185 T CA 1.325 63.515 62.100 0.151 0.000 1.142 185 T CB -0.293 68.619 68.868 0.072 0.000 0.866 185 T HN 0.368 nan 8.240 nan 0.000 0.444 186 M N 0.839 120.424 119.600 -0.024 0.000 2.086 186 M HA -0.121 4.360 4.480 0.002 0.000 0.261 186 M C 2.399 178.658 176.300 -0.069 0.000 1.067 186 M CA 1.653 56.905 55.300 -0.081 0.000 1.116 186 M CB -0.098 32.338 32.600 -0.273 0.000 1.348 186 M HN 0.059 nan 8.290 nan 0.000 0.407 187 R N -0.808 119.551 120.500 -0.235 0.000 2.081 187 R HA -0.108 4.233 4.340 0.002 0.000 0.235 187 R C 2.011 178.260 176.300 -0.085 0.000 1.131 187 R CA 2.066 57.934 56.100 -0.388 0.000 0.960 187 R CB -0.548 29.396 30.300 -0.593 0.000 0.856 187 R HN 0.451 nan 8.270 nan 0.000 0.436 188 T N -0.568 113.942 114.554 -0.073 0.000 2.894 188 T HA -0.014 4.338 4.350 0.002 0.000 0.258 188 T C 1.886 176.400 174.700 -0.310 0.000 1.043 188 T CA 1.079 63.091 62.100 -0.146 0.000 1.141 188 T CB -0.349 68.452 68.868 -0.111 0.000 0.873 188 T HN 0.485 nan 8.240 nan 0.000 0.449 189 G N 0.478 109.133 108.800 -0.242 0.000 2.513 189 G HA2 -0.314 3.647 3.960 0.002 0.000 0.219 189 G HA3 -0.314 3.647 3.960 0.002 0.000 0.219 189 G C 1.366 176.356 174.900 0.150 0.000 1.160 189 G CA 1.082 46.148 45.100 -0.058 0.000 0.767 189 G HN 0.517 nan 8.290 nan 0.000 0.571 190 Y N 1.456 121.780 120.300 0.041 0.000 2.145 190 Y HA -0.083 4.468 4.550 0.002 0.000 0.286 190 Y C 2.902 178.822 175.900 0.033 0.000 1.145 190 Y CA 2.027 60.182 58.100 0.091 0.000 1.148 190 Y CB 0.010 38.602 38.460 0.220 0.000 0.981 190 Y HN 0.192 nan 8.280 nan 0.000 0.507 191 E N 0.296 120.554 120.200 0.096 0.000 2.110 191 E HA -0.199 4.152 4.350 0.002 0.000 0.193 191 E C 1.926 178.442 176.600 -0.139 0.000 0.988 191 E CA 1.256 57.644 56.400 -0.019 0.000 0.804 191 E CB -0.277 29.431 29.700 0.014 0.000 0.745 191 E HN 0.540 nan 8.360 nan 0.000 0.458 192 R N -0.452 119.942 120.500 -0.178 0.000 2.320 192 R HA 0.088 4.429 4.340 0.002 0.000 0.211 192 R C 1.078 177.142 176.300 -0.394 0.000 0.931 192 R CA 0.495 56.440 56.100 -0.258 0.000 1.071 192 R CB 0.228 30.372 30.300 -0.260 0.000 1.025 192 R HN 0.223 nan 8.270 nan 0.000 0.495 193 G N 0.582 109.191 108.800 -0.318 0.000 2.143 193 G HA2 -0.292 3.669 3.960 0.002 0.000 0.249 193 G HA3 -0.292 3.669 3.960 0.002 0.000 0.249 193 G C 0.024 174.729 174.900 -0.324 0.000 0.981 193 G CA -0.320 44.577 45.100 -0.340 0.000 0.665 193 G HN 0.204 nan 8.290 nan 0.000 0.528 194 F N 0.515 120.409 119.950 -0.093 0.000 2.506 194 F HA 0.407 4.935 4.527 0.002 0.000 0.351 194 F C 1.343 177.136 175.800 -0.012 0.000 1.136 194 F CA -0.199 57.785 58.000 -0.027 0.000 1.298 194 F CB 0.587 39.605 39.000 0.031 0.000 1.145 194 F HN 0.118 nan 8.300 nan 0.000 0.593 195 R N 2.531 123.150 120.500 0.197 0.000 2.288 195 R HA 0.411 4.752 4.340 0.002 0.000 0.330 195 R C -1.599 174.800 176.300 0.164 0.000 1.069 195 R CA -0.238 55.950 56.100 0.147 0.000 0.941 195 R CB 0.107 30.463 30.300 0.094 0.000 0.998 195 R HN 0.516 nan 8.270 nan 0.000 0.452 196 V N 7.262 127.275 119.914 0.166 0.000 2.394 196 V HA 0.343 4.465 4.120 0.002 0.000 0.282 196 V C 0.331 176.460 176.094 0.058 0.000 1.031 196 V CA -0.607 61.759 62.300 0.110 0.000 0.881 196 V CB 1.506 33.403 31.823 0.124 0.000 0.982 196 V HN 0.694 nan 8.190 nan 0.000 0.451 197 I N 4.553 125.139 120.570 0.026 0.000 2.362 197 I HA 0.405 4.576 4.170 0.002 0.000 0.289 197 I C 0.306 176.416 176.117 -0.012 0.000 0.994 197 I CA -0.248 61.060 61.300 0.014 0.000 1.158 197 I CB 2.080 40.093 38.000 0.020 0.000 1.315 197 I HN 0.708 nan 8.210 nan 0.000 0.451 198 T N 4.592 119.135 114.554 -0.018 0.000 2.795 198 T HA 0.575 4.926 4.350 0.002 0.000 0.282 198 T C -0.323 174.436 174.700 0.098 0.000 0.980 198 T CA -0.754 61.336 62.100 -0.016 0.000 1.012 198 T CB 1.246 69.994 68.868 -0.200 0.000 0.936 198 T HN 0.316 nan 8.240 nan 0.000 0.457 199 L N 4.420 125.706 121.223 0.105 0.000 2.356 199 L HA 0.230 4.571 4.340 0.002 0.000 0.282 199 L C 2.073 179.020 176.870 0.129 0.000 1.132 199 L CA -0.621 54.277 54.840 0.097 0.000 0.923 199 L CB 0.298 42.400 42.059 0.071 0.000 1.278 199 L HN 1.037 nan 8.230 nan 0.000 0.436 200 T N -2.744 111.881 114.554 0.119 0.000 2.946 200 T HA -0.161 4.190 4.350 0.002 0.000 0.271 200 T C 0.968 175.705 174.700 0.061 0.000 1.104 200 T CA 1.270 63.415 62.100 0.075 0.000 1.114 200 T CB -0.212 68.667 68.868 0.018 0.000 0.867 200 T HN 0.654 nan 8.240 nan 0.000 0.513 201 D N -0.892 119.549 120.400 0.068 0.000 2.462 201 D HA 0.150 4.792 4.640 0.002 0.000 0.221 201 D C 0.527 176.861 176.300 0.057 0.000 1.173 201 D CA -0.653 53.387 54.000 0.067 0.000 0.831 201 D CB -0.956 39.874 40.800 0.049 0.000 1.001 201 D HN 0.470 nan 8.370 nan 0.000 0.499 202 C N 1.050 120.388 119.300 0.064 0.000 2.742 202 C HA 0.479 4.941 4.460 0.002 0.000 0.283 202 C C 0.465 175.448 174.990 -0.012 0.000 1.451 202 C CA -0.620 58.434 59.018 0.059 0.000 1.785 202 C CB -1.013 26.784 27.740 0.096 0.000 2.664 202 C HN 0.349 nan 8.230 nan 0.000 0.544 203 V N -1.677 118.213 119.914 -0.041 0.000 3.074 203 V HA 1.059 5.180 4.120 0.002 0.000 0.314 203 V C -0.455 175.516 176.094 -0.206 0.000 1.117 203 V CA -0.605 61.603 62.300 -0.153 0.000 1.014 203 V CB 1.686 33.534 31.823 0.041 0.000 1.057 203 V HN 0.247 nan 8.190 nan 0.000 0.438 204 A N 1.070 123.659 122.820 -0.384 0.000 2.606 204 A HA 1.082 5.404 4.320 0.002 0.000 0.293 204 A C -0.402 177.109 177.584 -0.123 0.000 1.082 204 A CA -0.214 51.642 52.037 -0.302 0.000 0.685 204 A CB 1.555 20.360 19.000 -0.324 0.000 1.284 204 A HN 2.532 nan 8.150 nan 0.000 0.408 205 A N -0.580 122.200 122.820 -0.067 0.000 2.504 205 A HA 0.792 5.113 4.320 0.002 0.000 0.285 205 A C 0.850 178.430 177.584 -0.007 0.000 1.261 205 A CA 0.419 52.458 52.037 0.003 0.000 0.741 205 A CB 0.187 19.232 19.000 0.074 0.000 1.327 205 A HN 1.911 nan 8.150 nan 0.000 0.441 206 T N -1.615 112.952 114.554 0.021 0.000 3.148 206 T HA 0.349 4.701 4.350 0.002 0.000 0.253 206 T C 0.491 175.202 174.700 0.018 0.000 1.134 206 T CA 0.945 63.059 62.100 0.024 0.000 1.051 206 T CB -0.873 68.025 68.868 0.051 0.000 0.959 206 T HN 1.928 nan 8.240 nan 0.000 0.525 207 S N -0.947 114.768 115.700 0.025 0.000 2.552 207 S HA 0.415 4.887 4.470 0.002 0.000 0.272 207 S C 0.218 174.853 174.600 0.058 0.000 1.150 207 S CA -0.812 57.409 58.200 0.035 0.000 0.849 207 S CB 1.860 65.084 63.200 0.040 0.000 1.113 207 S HN -0.030 nan 8.310 nan 0.000 0.458 208 Q N 1.276 121.117 119.800 0.067 0.000 2.167 208 Q HA -0.083 4.259 4.340 0.002 0.000 0.202 208 Q C 1.930 177.991 176.000 0.102 0.000 0.970 208 Q CA 2.336 58.195 55.803 0.093 0.000 0.855 208 Q CB -0.139 28.649 28.738 0.083 0.000 0.911 208 Q HN 0.816 nan 8.270 nan 0.000 0.438 209 E N 0.188 120.428 120.200 0.067 0.000 2.028 209 E HA -0.220 4.132 4.350 0.002 0.000 0.191 209 E C 1.678 178.308 176.600 0.049 0.000 0.988 209 E CA 1.484 57.913 56.400 0.049 0.000 0.799 209 E CB -0.591 29.128 29.700 0.032 0.000 0.755 209 E HN 0.532 nan 8.360 nan 0.000 0.447 210 E N 0.344 120.576 120.200 0.053 0.000 2.070 210 E HA -0.253 4.099 4.350 0.002 0.000 0.197 210 E C 2.193 178.817 176.600 0.041 0.000 1.004 210 E CA 1.682 58.110 56.400 0.046 0.000 0.805 210 E CB -0.445 29.286 29.700 0.053 0.000 0.744 210 E HN 0.459 nan 8.360 nan 0.000 0.451 211 H N 0.968 120.016 119.070 -0.038 0.000 2.290 211 H HA -0.109 4.448 4.556 0.002 0.000 0.298 211 H C 1.864 177.121 175.328 -0.118 0.000 1.087 211 H CA 2.146 58.145 56.048 -0.083 0.000 1.291 211 H CB 0.033 29.756 29.762 -0.064 0.000 1.369 211 H HN 0.003 nan 8.280 nan 0.000 0.492 212 N N 0.216 118.892 118.700 -0.040 0.000 2.120 212 N HA -0.133 4.609 4.740 0.002 0.000 0.188 212 N C 1.497 176.945 175.510 -0.102 0.000 1.024 212 N CA 1.284 54.273 53.050 -0.101 0.000 0.852 212 N CB -0.347 38.149 38.487 0.016 0.000 1.003 212 N HN 0.445 nan 8.380 nan 0.000 0.424 213 N N 0.837 119.531 118.700 -0.010 0.000 2.188 213 N HA -0.045 4.696 4.740 0.002 0.000 0.184 213 N C 1.576 177.112 175.510 0.043 0.000 1.018 213 N CA 1.042 54.151 53.050 0.098 0.000 0.858 213 N CB -0.509 38.019 38.487 0.068 0.000 0.989 213 N HN 0.232 nan 8.380 nan 0.000 0.426 214 A N 1.300 124.056 122.820 -0.105 0.000 1.865 214 A HA -0.096 4.225 4.320 0.002 0.000 0.217 214 A C 2.332 179.635 177.584 -0.468 0.000 1.191 214 A CA 1.138 53.069 52.037 -0.177 0.000 0.623 214 A CB -0.802 18.064 19.000 -0.224 0.000 0.826 214 A HN 0.210 nan 8.150 nan 0.000 0.444 215 I N -0.362 119.731 120.570 -0.795 0.000 2.315 215 I HA -0.199 3.973 4.170 0.002 0.000 0.248 215 I C 2.602 178.491 176.117 -0.380 0.000 1.117 215 I CA 1.486 62.268 61.300 -0.863 0.000 1.404 215 I CB -0.071 37.489 38.000 -0.733 0.000 1.071 215 I HN 0.237 nan 8.210 nan 0.000 0.419 216 S N -0.835 114.668 115.700 -0.329 0.000 2.388 216 S HA -0.045 4.426 4.470 0.002 0.000 0.223 216 S C 1.527 175.727 174.600 -0.668 0.000 1.034 216 S CA 1.086 58.990 58.200 -0.493 0.000 0.963 216 S CB -0.063 62.797 63.200 -0.567 0.000 0.827 216 S HN 0.382 nan 8.310 nan 0.000 0.481 217 Y N 0.391 120.669 120.300 -0.037 0.000 2.589 217 Y HA 0.297 4.848 4.550 0.002 0.000 0.271 217 Y C 1.732 177.665 175.900 0.055 0.000 1.107 217 Y CA -0.189 57.912 58.100 0.003 0.000 1.273 217 Y CB 0.112 38.569 38.460 -0.005 0.000 1.266 217 Y HN 0.075 nan 8.280 nan 0.000 0.504 218 D N -0.287 120.250 120.400 0.228 0.000 2.197 218 D HA -0.032 4.609 4.640 0.002 0.000 0.212 218 D C 1.951 178.495 176.300 0.407 0.000 0.963 218 D CA 1.031 55.218 54.000 0.310 0.000 0.864 218 D CB -0.502 40.479 40.800 0.302 0.000 1.009 218 D HN 0.185 nan 8.370 nan 0.000 0.479 219 F N 0.931 120.918 119.950 0.063 0.000 2.120 219 F HA -0.145 4.383 4.527 0.002 0.000 0.300 219 F C -0.534 175.272 175.800 0.009 0.000 1.095 219 F CA 0.785 58.811 58.000 0.042 0.000 1.249 219 F CB -1.027 37.960 39.000 -0.021 0.000 0.995 219 F HN 0.103 nan 8.300 nan 0.000 0.480 220 P HA -0.125 nan 4.420 nan 0.000 0.226 220 P C 1.337 178.570 177.300 -0.111 0.000 1.153 220 P CA 1.285 64.391 63.100 0.011 0.000 0.777 220 P CB -0.171 31.515 31.700 -0.023 0.000 0.794 221 M N -2.706 116.782 119.600 -0.186 0.000 2.296 221 M HA -0.036 4.446 4.480 0.002 0.000 0.265 221 M C 0.564 176.239 176.300 -1.041 0.000 1.064 221 M CA 1.762 56.704 55.300 -0.597 0.000 1.109 221 M CB -0.299 31.815 32.600 -0.810 0.000 1.396 221 M HN -0.062 nan 8.290 nan 0.000 0.430 222 F N -0.999 118.688 119.950 -0.438 0.000 2.838 222 F HA 0.226 4.754 4.527 0.003 0.000 0.329 222 F C 0.667 176.284 175.800 -0.306 0.000 1.116 222 F CA -0.512 57.059 58.000 -0.714 0.000 1.155 222 F CB 0.523 39.259 39.000 -0.440 0.000 1.106 222 F HN -0.036 nan 8.300 nan 0.000 0.538 223 S N -1.013 114.666 115.700 -0.036 0.000 2.643 223 S HA 0.677 5.148 4.470 0.002 0.000 0.270 223 S C -1.303 173.315 174.600 0.030 0.000 1.166 223 S CA -0.830 57.383 58.200 0.022 0.000 0.815 223 S CB 1.634 64.784 63.200 -0.084 0.000 1.139 223 S HN -0.213 nan 8.310 nan 0.000 0.472 224 V N 2.345 122.285 119.914 0.043 0.000 2.334 224 V HA 0.447 4.568 4.120 0.002 0.000 0.267 224 V C -2.529 173.591 176.094 0.044 0.000 1.040 224 V CA -1.680 60.644 62.300 0.040 0.000 0.866 224 V CB 0.367 32.215 31.823 0.041 0.000 1.019 224 V HN 0.723 nan 8.190 nan 0.000 0.468 225 P HA 0.436 nan 4.420 nan 0.000 0.276 225 P C -0.496 176.840 177.300 0.060 0.000 1.230 225 P CA -0.004 63.154 63.100 0.098 0.000 0.776 225 P CB 0.634 32.410 31.700 0.126 0.000 0.888 226 M N 0.807 120.444 119.600 0.061 0.000 2.575 226 M HA 0.363 4.844 4.480 0.002 0.000 0.284 226 M C 0.108 176.433 176.300 0.042 0.000 1.253 226 M CA -0.660 54.664 55.300 0.040 0.000 0.861 226 M CB 2.596 35.215 32.600 0.031 0.000 1.733 226 M HN 0.228 nan 8.290 nan 0.000 0.462 227 T N -1.870 112.702 114.554 0.029 0.000 2.874 227 T HA 0.286 4.637 4.350 0.002 0.000 0.281 227 T C 1.114 175.830 174.700 0.026 0.000 0.994 227 T CA -0.184 61.933 62.100 0.028 0.000 1.015 227 T CB 1.016 69.896 68.868 0.020 0.000 1.028 227 T HN 0.792 nan 8.240 nan 0.000 0.523 228 S N 1.402 117.118 115.700 0.027 0.000 2.374 228 S HA -0.174 4.297 4.470 0.002 0.000 0.227 228 S C 2.408 177.017 174.600 0.015 0.000 1.037 228 S CA 0.862 59.074 58.200 0.021 0.000 1.024 228 S CB -1.309 61.904 63.200 0.023 0.000 0.861 228 S HN 1.049 nan 8.310 nan 0.000 0.456 229 A N 2.500 125.329 122.820 0.015 0.000 1.902 229 A HA -0.155 4.167 4.320 0.002 0.000 0.217 229 A C 2.011 179.601 177.584 0.010 0.000 1.181 229 A CA 1.745 53.789 52.037 0.012 0.000 0.623 229 A CB -0.877 18.130 19.000 0.011 0.000 0.818 229 A HN 0.480 nan 8.150 nan 0.000 0.443 230 D N -0.371 120.036 120.400 0.012 0.000 2.117 230 D HA -0.092 4.550 4.640 0.002 0.000 0.197 230 D C 2.098 178.404 176.300 0.010 0.000 0.987 230 D CA 1.427 55.433 54.000 0.011 0.000 0.829 230 D CB -0.356 40.452 40.800 0.013 0.000 0.961 230 D HN 0.221 nan 8.370 nan 0.000 0.460 231 V N 1.214 121.135 119.914 0.011 0.000 2.358 231 V HA -0.194 3.927 4.120 0.002 0.000 0.246 231 V C 2.538 178.635 176.094 0.004 0.000 1.047 231 V CA 0.946 63.251 62.300 0.008 0.000 1.035 231 V CB -0.308 31.520 31.823 0.008 0.000 0.658 231 V HN 0.152 nan 8.190 nan 0.000 0.452 232 I N 0.607 121.179 120.570 0.004 0.000 2.194 232 I HA -0.298 3.873 4.170 0.002 0.000 0.246 232 I C 2.636 178.754 176.117 0.002 0.000 1.093 232 I CA 1.705 63.006 61.300 0.001 0.000 1.355 232 I CB -0.561 37.441 38.000 0.002 0.000 1.046 232 I HN 0.294 nan 8.210 nan 0.000 0.413 233 A N 0.453 123.275 122.820 0.004 0.000 1.933 233 A HA -0.115 4.207 4.320 0.002 0.000 0.218 233 A C 2.455 180.041 177.584 0.004 0.000 1.175 233 A CA 1.758 53.798 52.037 0.004 0.000 0.628 233 A CB -0.777 18.226 19.000 0.005 0.000 0.814 233 A HN 0.439 nan 8.150 nan 0.000 0.444 234 A N -0.917 121.906 122.820 0.004 0.000 2.119 234 A HA 0.228 4.550 4.320 0.002 0.000 0.216 234 A C 1.998 179.584 177.584 0.003 0.000 1.152 234 A CA 0.960 52.999 52.037 0.005 0.000 0.708 234 A CB -0.378 18.626 19.000 0.007 0.000 0.805 234 A HN 0.459 nan 8.150 nan 0.000 0.460 235 L N -0.997 120.226 121.223 0.001 0.000 2.249 235 L HA 0.060 4.401 4.340 0.002 0.000 0.207 235 L C 1.271 178.140 176.870 -0.001 0.000 1.090 235 L CA 0.207 55.046 54.840 -0.001 0.000 0.802 235 L CB -0.178 41.878 42.059 -0.005 0.000 0.947 235 L HN 0.325 nan 8.230 nan 0.000 0.453 236 E N 0.000 120.200 120.200 -0.000 0.000 2.725 236 E HA 0.000 4.351 4.350 0.002 0.000 0.291 236 E CA 0.000 56.400 56.400 0.000 0.000 0.976 236 E CB 0.000 29.701 29.700 0.001 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440