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 3eqf_1_A DATA FIRST_RESID 39 DATA SEQUENCE ELELDEQQRK RLEAFLTQKQ KVGELKDDDF EKISELGAGN GGVVFKVSHK DATA SEQUENCE PSGLVMARKL IHLEIKPAIR NQIIRELQVL HECNSPYIVG FYGAFYSDGE DATA SEQUENCE ISICMEHMDG GSLDQVLKKA GRIPEQILGK VSIAVIKGLT YLREKHKIMH DATA SEQUENCE RDVKPSNILV NSRGEIKLCD FGVSGQLIDS MANSFVGTRS YMSPERLQGT DATA SEQUENCE HYSVQSDIWS MGLSLVEMAV GRYPIPPPDA KELELMFGCX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXPM AIFELLDYIV NEPPPKLPSG VFSLEFQDFV DATA SEQUENCE NKCLIKNPAE RADLKQLMVH AFIKRSDAEE VDFAGWLCST IGL 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.613 176.600 0.021 0.000 1.382 39 E CA 0.000 56.403 56.400 0.005 0.000 0.976 39 E CB 0.000 29.692 29.700 -0.012 0.000 0.812 40 L N 1.410 122.659 121.223 0.043 0.000 2.685 40 L HA 0.309 4.649 4.340 -0.001 0.000 0.233 40 L C 0.875 177.797 176.870 0.086 0.000 1.173 40 L CA -0.092 54.801 54.840 0.088 0.000 0.961 40 L CB -0.014 42.115 42.059 0.118 0.000 1.217 40 L HN 0.060 nan 8.230 nan 0.000 0.478 41 E N 0.387 120.622 120.200 0.059 0.000 2.447 41 E HA 0.124 4.473 4.350 -0.001 0.000 0.259 41 E C -0.742 175.894 176.600 0.060 0.000 1.196 41 E CA 0.147 56.577 56.400 0.050 0.000 0.995 41 E CB 0.715 30.435 29.700 0.034 0.000 0.974 41 E HN -0.001 nan 8.360 nan 0.000 0.465 42 L N 1.568 122.817 121.223 0.044 0.000 2.341 42 L HA 0.287 4.627 4.340 -0.001 0.000 0.267 42 L C -0.292 176.592 176.870 0.022 0.000 1.009 42 L CA -0.285 54.575 54.840 0.034 0.000 0.819 42 L CB 1.767 43.842 42.059 0.027 0.000 1.323 42 L HN 0.523 nan 8.230 nan 0.000 0.425 43 D N 1.016 121.423 120.400 0.011 0.000 2.387 43 D HA 0.130 4.770 4.640 -0.001 0.000 0.255 43 D C 0.457 176.759 176.300 0.002 0.000 1.081 43 D CA -0.227 53.777 54.000 0.006 0.000 0.994 43 D CB 1.620 42.420 40.800 0.000 0.000 1.127 43 D HN 0.629 nan 8.370 nan 0.000 0.513 44 E N 0.259 120.461 120.200 0.004 0.000 2.017 44 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 44 E C 1.776 178.377 176.600 0.002 0.000 0.997 44 E CA 1.132 57.535 56.400 0.005 0.000 0.804 44 E CB 0.058 29.762 29.700 0.007 0.000 0.757 44 E HN 0.527 nan 8.360 nan 0.000 0.448 45 Q N 0.628 120.427 119.800 -0.001 0.000 2.096 45 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 45 Q C 2.159 178.150 176.000 -0.015 0.000 0.982 45 Q CA 1.765 57.566 55.803 -0.003 0.000 0.850 45 Q CB 0.014 28.750 28.738 -0.003 0.000 0.901 45 Q HN 0.233 nan 8.270 nan 0.000 0.422 46 Q N -0.139 119.644 119.800 -0.029 0.000 1.975 46 Q HA -0.195 4.144 4.340 -0.001 0.000 0.205 46 Q C 2.304 178.280 176.000 -0.041 0.000 0.990 46 Q CA 1.537 57.305 55.803 -0.058 0.000 0.845 46 Q CB -0.199 28.493 28.738 -0.076 0.000 0.913 46 Q HN 0.244 nan 8.270 nan 0.000 0.420 47 R N 1.148 121.636 120.500 -0.020 0.000 2.117 47 R HA -0.223 4.116 4.340 -0.001 0.000 0.243 47 R C 2.090 178.395 176.300 0.008 0.000 1.143 47 R CA 1.982 58.081 56.100 -0.003 0.000 0.968 47 R CB -0.216 30.089 30.300 0.009 0.000 0.863 47 R HN 0.208 nan 8.270 nan 0.000 0.444 48 K N 0.075 120.480 120.400 0.008 0.000 2.148 48 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 48 K C 1.998 178.613 176.600 0.026 0.000 1.050 48 K CA 1.204 57.503 56.287 0.019 0.000 0.942 48 K CB -0.053 32.457 32.500 0.017 0.000 0.724 48 K HN 0.093 nan 8.250 nan 0.000 0.446 49 R N 0.100 120.608 120.500 0.013 0.000 2.119 49 R HA 0.047 4.387 4.340 -0.001 0.000 0.222 49 R C 2.149 178.470 176.300 0.035 0.000 1.088 49 R CA 0.431 56.544 56.100 0.021 0.000 0.984 49 R CB -0.106 30.188 30.300 -0.011 0.000 0.884 49 R HN 0.189 nan 8.270 nan 0.000 0.447 50 L N 1.091 122.319 121.223 0.009 0.000 2.141 50 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 50 L C 1.965 178.885 176.870 0.085 0.000 1.094 50 L CA 1.805 56.655 54.840 0.018 0.000 0.763 50 L CB -0.551 41.501 42.059 -0.012 0.000 0.908 50 L HN 0.155 nan 8.230 nan 0.000 0.437 51 E N -0.658 119.586 120.200 0.074 0.000 2.158 51 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 51 E C 2.184 178.844 176.600 0.099 0.000 0.982 51 E CA 0.962 57.412 56.400 0.083 0.000 0.823 51 E CB 0.138 29.872 29.700 0.058 0.000 0.766 51 E HN 0.402 nan 8.360 nan 0.000 0.468 52 A N 0.459 123.341 122.820 0.103 0.000 1.865 52 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 52 A C 2.078 179.747 177.584 0.141 0.000 1.191 52 A CA 1.480 53.581 52.037 0.106 0.000 0.623 52 A CB -1.089 17.973 19.000 0.103 0.000 0.826 52 A HN 0.481 nan 8.150 nan 0.000 0.444 53 F N 0.319 120.286 119.950 0.028 0.000 2.091 53 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 53 F C 2.042 177.868 175.800 0.044 0.000 1.103 53 F CA 1.957 59.973 58.000 0.027 0.000 1.228 53 F CB -0.360 38.623 39.000 -0.028 0.000 0.984 53 F HN 0.157 nan 8.300 nan 0.000 0.477 54 L N -0.747 120.601 121.223 0.209 0.000 2.043 54 L HA -0.303 4.036 4.340 -0.001 0.000 0.212 54 L C 2.396 179.294 176.870 0.048 0.000 1.075 54 L CA 1.998 56.915 54.840 0.127 0.000 0.752 54 L CB -1.038 41.102 42.059 0.134 0.000 0.891 54 L HN 0.149 nan 8.230 nan 0.000 0.432 55 T N -1.169 113.412 114.554 0.045 0.000 2.684 55 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 55 T C 1.877 176.573 174.700 -0.007 0.000 1.036 55 T CA 1.470 63.584 62.100 0.024 0.000 1.148 55 T CB -0.144 68.743 68.868 0.031 0.000 0.863 55 T HN 0.386 nan 8.240 nan 0.000 0.436 56 Q N 0.455 120.234 119.800 -0.036 0.000 2.020 56 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 56 Q C 2.464 178.414 176.000 -0.083 0.000 0.982 56 Q CA 1.203 56.968 55.803 -0.064 0.000 0.838 56 Q CB -0.177 28.511 28.738 -0.082 0.000 0.899 56 Q HN 0.378 nan 8.270 nan 0.000 0.423 57 K N 0.433 120.746 120.400 -0.146 0.000 2.173 57 K HA -0.282 4.037 4.320 -0.001 0.000 0.207 57 K C 2.056 178.651 176.600 -0.009 0.000 1.046 57 K CA 1.484 57.724 56.287 -0.079 0.000 0.929 57 K CB 0.125 32.559 32.500 -0.111 0.000 0.720 57 K HN 0.081 nan 8.250 nan 0.000 0.453 58 Q N 0.473 120.270 119.800 -0.006 0.000 2.046 58 Q HA -0.096 4.244 4.340 -0.001 0.000 0.200 58 Q C 1.670 177.666 176.000 -0.007 0.000 0.975 58 Q CA 1.727 57.534 55.803 0.008 0.000 0.836 58 Q CB 0.166 28.913 28.738 0.015 0.000 0.896 58 Q HN 0.248 nan 8.270 nan 0.000 0.428 59 K N -0.494 119.895 120.400 -0.018 0.000 2.148 59 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 59 K C 2.016 178.595 176.600 -0.034 0.000 1.050 59 K CA 1.199 57.473 56.287 -0.022 0.000 0.942 59 K CB -0.200 32.287 32.500 -0.020 0.000 0.724 59 K HN 0.017 nan 8.250 nan 0.000 0.446 60 V N 1.148 121.022 119.914 -0.066 0.000 2.231 60 V HA -0.250 3.870 4.120 -0.001 0.000 0.250 60 V C 1.514 177.559 176.094 -0.081 0.000 1.058 60 V CA 2.114 64.339 62.300 -0.126 0.000 1.022 60 V CB -1.421 30.253 31.823 -0.248 0.000 0.640 60 V HN 0.728 nan 8.190 nan 0.000 0.445 61 G N -0.493 108.274 108.800 -0.056 0.000 2.615 61 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 61 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 61 G C -0.280 174.598 174.900 -0.037 0.000 1.339 61 G CA 0.136 45.217 45.100 -0.032 0.000 0.884 61 G HN 0.791 nan 8.290 nan 0.000 0.559 62 E N 0.044 120.227 120.200 -0.029 0.000 2.417 62 E HA 0.358 4.707 4.350 -0.001 0.000 0.261 62 E C 0.696 177.250 176.600 -0.077 0.000 1.000 62 E CA -0.147 56.231 56.400 -0.036 0.000 0.919 62 E CB 0.167 29.844 29.700 -0.038 0.000 0.955 62 E HN 0.534 nan 8.360 nan 0.000 0.455 63 L N 5.657 126.822 121.223 -0.097 0.000 2.319 63 L HA 0.288 4.627 4.340 -0.001 0.000 0.280 63 L C 0.297 176.824 176.870 -0.572 0.000 1.099 63 L CA -0.085 54.642 54.840 -0.188 0.000 0.828 63 L CB 0.573 42.675 42.059 0.072 0.000 1.150 63 L HN 0.574 nan 8.230 nan 0.000 0.442 64 K N 1.821 121.969 120.400 -0.419 0.000 2.316 64 K HA 0.145 4.464 4.320 -0.001 0.000 0.251 64 K C 0.161 176.675 176.600 -0.143 0.000 0.934 64 K CA -0.729 55.320 56.287 -0.397 0.000 0.802 64 K CB 2.440 34.816 32.500 -0.205 0.000 1.171 64 K HN 0.429 nan 8.250 nan 0.000 0.426 65 D N 1.595 121.999 120.400 0.008 0.000 2.133 65 D HA -0.214 4.426 4.640 -0.001 0.000 0.195 65 D C 0.648 177.106 176.300 0.264 0.000 0.997 65 D CA 1.731 55.948 54.000 0.363 0.000 0.840 65 D CB 0.307 41.289 40.800 0.303 0.000 0.947 65 D HN 0.462 nan 8.370 nan 0.000 0.452 66 D N -0.342 120.104 120.400 0.077 0.000 2.378 66 D HA -0.060 4.579 4.640 -0.001 0.000 0.227 66 D C 0.626 176.873 176.300 -0.088 0.000 1.012 66 D CA 0.387 54.393 54.000 0.010 0.000 0.905 66 D CB 0.033 40.822 40.800 -0.018 0.000 0.895 66 D HN 0.378 nan 8.370 nan 0.000 0.532 67 D N -0.613 119.668 120.400 -0.198 0.000 2.354 67 D HA 0.015 4.654 4.640 -0.001 0.000 0.209 67 D C 0.390 176.343 176.300 -0.578 0.000 1.015 67 D CA 0.126 53.830 54.000 -0.493 0.000 0.867 67 D CB 0.255 40.623 40.800 -0.721 0.000 0.933 67 D HN 0.142 nan 8.370 nan 0.000 0.520 68 F N 0.971 120.905 119.950 -0.026 0.000 2.377 68 F HA 0.376 4.902 4.527 -0.001 0.000 0.328 68 F C 0.799 176.585 175.800 -0.025 0.000 1.094 68 F CA -0.658 57.349 58.000 0.011 0.000 1.093 68 F CB 1.248 40.306 39.000 0.097 0.000 1.214 68 F HN -0.377 nan 8.300 nan 0.000 0.518 69 E N 1.790 122.091 120.200 0.169 0.000 2.265 69 E HA 0.141 4.490 4.350 -0.001 0.000 0.262 69 E C -1.150 175.472 176.600 0.037 0.000 0.889 69 E CA -0.855 55.577 56.400 0.054 0.000 0.789 69 E CB 1.383 31.082 29.700 -0.001 0.000 1.221 69 E HN 0.506 nan 8.360 nan 0.000 0.414 70 K N 5.104 125.486 120.400 -0.030 0.000 2.402 70 K HA 0.097 4.417 4.320 -0.001 0.000 0.285 70 K C 0.700 177.255 176.600 -0.075 0.000 1.054 70 K CA 0.151 56.375 56.287 -0.104 0.000 1.001 70 K CB 0.440 32.773 32.500 -0.278 0.000 0.946 70 K HN 0.594 nan 8.250 nan 0.000 0.473 71 I N 1.866 122.414 120.570 -0.038 0.000 2.867 71 I HA -0.078 4.091 4.170 -0.001 0.000 0.265 71 I C 0.486 176.594 176.117 -0.016 0.000 1.162 71 I CA 0.186 61.470 61.300 -0.027 0.000 1.471 71 I CB 0.268 38.253 38.000 -0.025 0.000 1.123 71 I HN 0.715 nan 8.210 nan 0.000 0.440 72 S N -0.112 115.594 115.700 0.010 0.000 2.707 72 S HA 0.154 4.623 4.470 -0.001 0.000 0.270 72 S C -1.132 173.605 174.600 0.229 0.000 1.031 72 S CA -1.041 57.198 58.200 0.065 0.000 0.866 72 S CB 1.235 64.474 63.200 0.065 0.000 1.114 72 S HN 0.164 nan 8.310 nan 0.000 0.465 73 E N 0.271 120.651 120.200 0.299 0.000 2.249 73 E HA 0.612 4.961 4.350 -0.001 0.000 0.280 73 E C 0.158 176.882 176.600 0.207 0.000 1.016 73 E CA -0.769 55.903 56.400 0.453 0.000 0.830 73 E CB 0.883 30.825 29.700 0.403 0.000 1.081 73 E HN 0.617 nan 8.360 nan 0.000 0.395 74 L N 2.808 124.109 121.223 0.130 0.000 2.262 74 L HA 0.456 4.795 4.340 -0.001 0.000 0.197 74 L C 0.989 177.881 176.870 0.036 0.000 1.073 74 L CA 0.573 55.469 54.840 0.093 0.000 0.800 74 L CB 0.265 42.390 42.059 0.110 0.000 0.987 74 L HN 0.705 nan 8.230 nan 0.000 0.470 75 G N -0.824 107.961 108.800 -0.024 0.000 2.616 75 G HA2 0.524 4.484 3.960 -0.001 0.000 0.294 75 G HA3 0.524 4.484 3.960 -0.001 0.000 0.294 75 G C -1.724 173.131 174.900 -0.076 0.000 1.489 75 G CA -0.105 44.978 45.100 -0.029 0.000 0.836 75 G HN 0.080 nan 8.290 nan 0.000 0.527 76 A N 0.318 123.108 122.820 -0.050 0.000 2.343 76 A HA 0.720 5.040 4.320 -0.001 0.000 0.305 76 A C 0.775 178.340 177.584 -0.032 0.000 1.308 76 A CA 0.299 52.303 52.037 -0.055 0.000 0.949 76 A CB 0.132 19.115 19.000 -0.028 0.000 1.148 76 A HN 1.696 nan 8.150 nan 0.000 0.545 77 G N 2.374 111.148 108.800 -0.043 0.000 2.335 77 G HA2 0.340 4.299 3.960 -0.001 0.000 0.316 77 G HA3 0.340 4.299 3.960 -0.001 0.000 0.316 77 G C -0.051 174.855 174.900 0.009 0.000 1.129 77 G CA -0.638 44.451 45.100 -0.018 0.000 0.899 77 G HN 0.698 nan 8.290 nan 0.000 0.448 78 N N 1.071 119.791 118.700 0.034 0.000 2.301 78 N HA 0.163 4.902 4.740 -0.001 0.000 0.267 78 N C 1.391 176.969 175.510 0.112 0.000 1.304 78 N CA 1.898 54.993 53.050 0.075 0.000 0.851 78 N CB 0.847 39.379 38.487 0.074 0.000 1.070 78 N HN 0.990 nan 8.380 nan 0.000 0.483 79 G N 1.454 110.395 108.800 0.234 0.000 2.561 79 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.203 79 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.203 79 G C 0.302 175.377 174.900 0.291 0.000 1.101 79 G CA 0.279 45.591 45.100 0.354 0.000 0.711 79 G HN 0.957 nan 8.290 nan 0.000 0.511 80 G N -1.330 107.532 108.800 0.103 0.000 3.003 80 G HA2 0.718 4.677 3.960 -0.001 0.000 0.243 80 G HA3 0.718 4.677 3.960 -0.001 0.000 0.243 80 G C -1.625 173.249 174.900 -0.044 0.000 1.176 80 G CA 0.420 45.546 45.100 0.044 0.000 0.812 80 G HN 1.225 nan 8.290 nan 0.000 0.584 81 V N -0.493 119.335 119.914 -0.144 0.000 2.971 81 V HA 0.594 4.713 4.120 -0.001 0.000 0.309 81 V C -0.801 175.035 176.094 -0.431 0.000 1.130 81 V CA -0.615 61.496 62.300 -0.314 0.000 0.964 81 V CB 2.118 33.674 31.823 -0.444 0.000 1.029 81 V HN 0.576 nan 8.190 nan 0.000 0.427 82 V N 4.095 123.742 119.914 -0.444 0.000 2.417 82 V HA 0.577 4.697 4.120 -0.001 0.000 0.291 82 V C -0.712 175.160 176.094 -0.370 0.000 1.024 82 V CA -0.340 61.772 62.300 -0.312 0.000 0.861 82 V CB 1.282 33.031 31.823 -0.123 0.000 0.985 82 V HN 0.660 nan 8.190 nan 0.000 0.436 83 F N 2.576 122.532 119.950 0.011 0.000 2.538 83 F HA 0.522 5.048 4.527 -0.001 0.000 0.325 83 F C 0.386 176.206 175.800 0.033 0.000 1.066 83 F CA -0.986 57.024 58.000 0.017 0.000 0.946 83 F CB 2.117 41.114 39.000 -0.005 0.000 1.199 83 F HN 0.268 nan 8.300 nan 0.000 0.473 84 K N 3.448 124.006 120.400 0.262 0.000 2.257 84 K HA 0.438 4.758 4.320 -0.001 0.000 0.270 84 K C -0.803 175.840 176.600 0.072 0.000 1.098 84 K CA -0.330 56.024 56.287 0.111 0.000 0.943 84 K CB 0.408 32.920 32.500 0.020 0.000 1.316 84 K HN 0.578 nan 8.250 nan 0.000 0.447 85 V N 0.013 119.983 119.914 0.094 0.000 3.336 85 V HA 0.591 4.710 4.120 -0.001 0.000 0.314 85 V C -0.366 175.799 176.094 0.119 0.000 1.088 85 V CA -0.752 61.617 62.300 0.115 0.000 1.033 85 V CB 1.655 33.580 31.823 0.170 0.000 1.181 85 V HN 0.575 nan 8.190 nan 0.000 0.449 86 S N -0.352 115.442 115.700 0.156 0.000 2.756 86 S HA 0.310 4.780 4.470 -0.001 0.000 0.303 86 S C -0.518 174.146 174.600 0.106 0.000 1.135 86 S CA -0.567 57.692 58.200 0.098 0.000 1.066 86 S CB 0.167 63.379 63.200 0.020 0.000 1.008 86 S HN 1.115 nan 8.310 nan 0.000 0.482 87 H N 5.161 124.214 119.070 -0.029 0.000 3.216 87 H HA 0.170 4.726 4.556 -0.001 0.000 0.263 87 H C 0.981 176.177 175.328 -0.221 0.000 1.601 87 H CA 0.130 56.025 56.048 -0.256 0.000 1.509 87 H CB 0.169 29.749 29.762 -0.303 0.000 1.759 87 H HN 0.683 nan 8.280 nan 0.000 0.533 88 K N 3.056 123.231 120.400 -0.375 0.000 2.071 88 K HA -0.208 4.111 4.320 -0.001 0.000 0.217 88 K C -0.851 175.559 176.600 -0.317 0.000 1.054 88 K CA 2.146 58.259 56.287 -0.290 0.000 0.937 88 K CB -1.061 31.288 32.500 -0.251 0.000 0.719 88 K HN 0.473 nan 8.250 nan 0.000 0.454 89 P HA -0.168 nan 4.420 nan 0.000 0.218 89 P C 1.138 178.344 177.300 -0.157 0.000 1.148 89 P CA 1.786 64.676 63.100 -0.351 0.000 0.822 89 P CB 0.069 31.480 31.700 -0.481 0.000 0.784 90 S N -3.420 112.251 115.700 -0.048 0.000 2.512 90 S HA 0.372 4.841 4.470 -0.001 0.000 0.216 90 S C 1.774 176.377 174.600 0.004 0.000 1.006 90 S CA 0.497 58.733 58.200 0.061 0.000 0.915 90 S CB -0.469 62.833 63.200 0.170 0.000 0.824 90 S HN 0.263 nan 8.310 nan 0.000 0.497 91 G N 1.494 110.277 108.800 -0.027 0.000 2.284 91 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.261 91 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.261 91 G C 0.092 174.986 174.900 -0.010 0.000 0.997 91 G CA 0.463 45.546 45.100 -0.029 0.000 0.621 91 G HN 0.568 nan 8.290 nan 0.000 0.534 92 L N 0.516 121.735 121.223 -0.008 0.000 2.499 92 L HA 0.387 4.727 4.340 -0.001 0.000 0.281 92 L C 0.893 177.759 176.870 -0.006 0.000 1.234 92 L CA -0.076 54.747 54.840 -0.029 0.000 0.839 92 L CB 0.572 42.548 42.059 -0.138 0.000 1.104 92 L HN 0.008 nan 8.230 nan 0.000 0.500 93 V N 3.205 123.126 119.914 0.011 0.000 2.435 93 V HA 0.527 4.646 4.120 -0.001 0.000 0.290 93 V C 0.195 176.331 176.094 0.071 0.000 1.030 93 V CA -0.392 61.919 62.300 0.018 0.000 0.881 93 V CB 1.483 33.287 31.823 -0.031 0.000 0.983 93 V HN 0.693 nan 8.190 nan 0.000 0.445 94 M N 2.980 122.635 119.600 0.092 0.000 2.719 94 M HA 0.828 5.307 4.480 -0.001 0.000 0.291 94 M C -0.614 175.800 176.300 0.191 0.000 1.264 94 M CA -0.785 54.621 55.300 0.177 0.000 0.811 94 M CB 2.372 35.033 32.600 0.102 0.000 1.756 94 M HN 0.558 nan 8.290 nan 0.000 0.464 95 A N 1.498 124.457 122.820 0.231 0.000 2.277 95 A HA 0.603 4.922 4.320 -0.001 0.000 0.318 95 A C -0.802 176.834 177.584 0.087 0.000 1.339 95 A CA -0.528 51.621 52.037 0.186 0.000 0.875 95 A CB 0.490 19.614 19.000 0.207 0.000 1.158 95 A HN 0.798 nan 8.150 nan 0.000 0.514 96 R N 2.500 123.019 120.500 0.033 0.000 2.207 96 R HA 0.327 4.666 4.340 -0.001 0.000 0.334 96 R C -0.505 175.754 176.300 -0.069 0.000 1.013 96 R CA -0.398 55.656 56.100 -0.078 0.000 0.858 96 R CB 0.665 30.853 30.300 -0.187 0.000 1.094 96 R HN 0.678 nan 8.270 nan 0.000 0.457 97 K N 4.988 125.326 120.400 -0.104 0.000 2.227 97 K HA 0.268 4.587 4.320 -0.001 0.000 0.280 97 K C -1.209 175.306 176.600 -0.141 0.000 1.041 97 K CA -0.331 55.884 56.287 -0.121 0.000 0.905 97 K CB 0.734 33.174 32.500 -0.099 0.000 1.068 97 K HN 0.440 nan 8.250 nan 0.000 0.470 98 L N 6.538 127.684 121.223 -0.127 0.000 2.325 98 L HA 0.508 4.847 4.340 -0.001 0.000 0.281 98 L C -0.759 176.078 176.870 -0.055 0.000 1.004 98 L CA -0.627 54.159 54.840 -0.090 0.000 0.823 98 L CB 1.406 43.457 42.059 -0.012 0.000 1.236 98 L HN 0.572 nan 8.230 nan 0.000 0.415 99 I N 1.736 122.272 120.570 -0.057 0.000 2.439 99 I HA 0.220 4.390 4.170 -0.001 0.000 0.283 99 I C -0.468 175.670 176.117 0.035 0.000 1.023 99 I CA -0.730 60.554 61.300 -0.026 0.000 1.100 99 I CB 1.428 39.335 38.000 -0.155 0.000 1.238 99 I HN 0.558 nan 8.210 nan 0.000 0.445 100 H N 7.540 126.664 119.070 0.089 0.000 2.944 100 H HA 0.468 5.023 4.556 -0.001 0.000 0.278 100 H C -1.247 174.206 175.328 0.209 0.000 1.083 100 H CA 0.198 56.321 56.048 0.124 0.000 1.479 100 H CB 0.505 30.347 29.762 0.134 0.000 1.486 100 H HN 0.525 nan 8.280 nan 0.000 0.493 101 L N 5.635 126.682 121.223 -0.294 0.000 2.485 101 L HA 0.200 4.539 4.340 -0.001 0.000 0.260 101 L C -0.462 176.311 176.870 -0.163 0.000 0.998 101 L CA -0.707 54.031 54.840 -0.170 0.000 0.883 101 L CB 1.453 43.462 42.059 -0.083 0.000 1.196 101 L HN 0.631 nan 8.230 nan 0.000 0.443 102 E N 5.181 125.228 120.200 -0.255 0.000 1.791 102 E HA 0.329 4.678 4.350 -0.001 0.000 0.263 102 E C -0.244 176.347 176.600 -0.015 0.000 1.213 102 E CA 0.230 56.590 56.400 -0.068 0.000 0.991 102 E CB 0.620 30.331 29.700 0.018 0.000 1.068 102 E HN 0.404 nan 8.360 nan 0.000 0.417 103 I N 0.658 121.203 120.570 -0.042 0.000 3.145 103 I HA 0.283 4.452 4.170 -0.001 0.000 0.313 103 I C 0.465 176.525 176.117 -0.095 0.000 1.122 103 I CA -1.293 59.973 61.300 -0.057 0.000 0.987 103 I CB 1.485 39.447 38.000 -0.062 0.000 1.236 103 I HN 0.074 nan 8.210 nan 0.000 0.453 104 K N 2.242 122.599 120.400 -0.071 0.000 2.518 104 K HA 0.027 4.347 4.320 -0.001 0.000 0.276 104 K C -1.960 174.565 176.600 -0.126 0.000 0.974 104 K CA -0.765 55.477 56.287 -0.074 0.000 0.986 104 K CB -0.071 32.400 32.500 -0.048 0.000 0.901 104 K HN 0.262 nan 8.250 nan 0.000 0.497 105 P HA -0.290 nan 4.420 nan 0.000 0.213 105 P C 1.196 178.425 177.300 -0.119 0.000 1.170 105 P CA 1.906 64.921 63.100 -0.142 0.000 0.902 105 P CB -0.038 31.616 31.700 -0.076 0.000 0.789 106 A N -1.027 121.750 122.820 -0.072 0.000 1.997 106 A HA -0.228 4.091 4.320 -0.001 0.000 0.221 106 A C 2.282 179.830 177.584 -0.061 0.000 1.172 106 A CA 1.635 53.641 52.037 -0.052 0.000 0.645 106 A CB -1.722 17.258 19.000 -0.033 0.000 0.813 106 A HN 0.147 nan 8.150 nan 0.000 0.454 107 I N -0.888 119.635 120.570 -0.079 0.000 2.233 107 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 107 I C 2.777 178.831 176.117 -0.105 0.000 1.093 107 I CA 1.645 62.898 61.300 -0.079 0.000 1.380 107 I CB -0.286 37.668 38.000 -0.077 0.000 1.067 107 I HN 0.530 nan 8.210 nan 0.000 0.413 108 R N 1.449 121.842 120.500 -0.177 0.000 2.062 108 R HA -0.167 4.172 4.340 -0.001 0.000 0.231 108 R C 1.831 178.061 176.300 -0.117 0.000 1.136 108 R CA 2.001 57.962 56.100 -0.232 0.000 0.948 108 R CB -0.617 29.337 30.300 -0.576 0.000 0.845 108 R HN 0.319 nan 8.270 nan 0.000 0.430 109 N N 0.845 119.486 118.700 -0.099 0.000 2.334 109 N HA -0.226 4.514 4.740 -0.001 0.000 0.187 109 N C 1.681 177.185 175.510 -0.009 0.000 1.016 109 N CA 1.248 54.281 53.050 -0.028 0.000 0.879 109 N CB -0.262 38.211 38.487 -0.022 0.000 0.965 109 N HN 0.520 nan 8.380 nan 0.000 0.438 110 Q N 0.807 120.590 119.800 -0.028 0.000 2.033 110 Q HA 0.027 4.366 4.340 -0.001 0.000 0.196 110 Q C 2.204 178.199 176.000 -0.008 0.000 0.970 110 Q CA 0.592 56.385 55.803 -0.016 0.000 0.828 110 Q CB 0.072 28.794 28.738 -0.026 0.000 0.895 110 Q HN 0.337 nan 8.270 nan 0.000 0.440 111 I N 0.834 121.392 120.570 -0.020 0.000 2.118 111 I HA -0.333 3.836 4.170 -0.001 0.000 0.241 111 I C 2.187 178.314 176.117 0.017 0.000 1.070 111 I CA 1.030 62.321 61.300 -0.014 0.000 1.327 111 I CB -0.454 37.529 38.000 -0.028 0.000 1.034 111 I HN 0.215 nan 8.210 nan 0.000 0.405 112 I N 0.525 121.123 120.570 0.047 0.000 2.399 112 I HA -0.275 3.894 4.170 -0.001 0.000 0.254 112 I C 2.583 178.758 176.117 0.098 0.000 1.146 112 I CA 1.447 62.807 61.300 0.100 0.000 1.412 112 I CB -0.773 37.310 38.000 0.137 0.000 1.076 112 I HN 0.127 nan 8.210 nan 0.000 0.432 113 R N 0.339 120.875 120.500 0.061 0.000 2.115 113 R HA -0.116 4.223 4.340 -0.001 0.000 0.226 113 R C 2.058 178.384 176.300 0.044 0.000 1.100 113 R CA 1.141 57.274 56.100 0.054 0.000 0.980 113 R CB 0.025 30.345 30.300 0.033 0.000 0.875 113 R HN 0.507 nan 8.270 nan 0.000 0.445 114 E N 0.381 120.595 120.200 0.023 0.000 2.112 114 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 114 E C 1.997 178.586 176.600 -0.019 0.000 0.979 114 E CA 0.751 57.152 56.400 0.001 0.000 0.814 114 E CB -0.071 29.620 29.700 -0.016 0.000 0.762 114 E HN 0.333 nan 8.360 nan 0.000 0.460 115 L N 1.326 122.539 121.223 -0.017 0.000 2.362 115 L HA -0.134 4.205 4.340 -0.001 0.000 0.219 115 L C 2.180 179.012 176.870 -0.064 0.000 1.134 115 L CA 0.495 55.282 54.840 -0.089 0.000 0.807 115 L CB -0.461 41.585 42.059 -0.022 0.000 0.927 115 L HN 0.025 nan 8.230 nan 0.000 0.447 116 Q N -0.165 119.699 119.800 0.108 0.000 2.508 116 Q HA -0.112 4.227 4.340 -0.001 0.000 0.214 116 Q C 2.308 178.410 176.000 0.170 0.000 0.979 116 Q CA 0.829 56.787 55.803 0.259 0.000 0.911 116 Q CB -0.434 28.414 28.738 0.183 0.000 0.969 116 Q HN 0.386 nan 8.270 nan 0.000 0.504 117 V N 0.376 120.296 119.914 0.009 0.000 2.453 117 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 117 V C 2.012 178.039 176.094 -0.111 0.000 1.048 117 V CA 0.949 63.234 62.300 -0.026 0.000 1.049 117 V CB -0.244 31.550 31.823 -0.048 0.000 0.672 117 V HN 0.305 nan 8.190 nan 0.000 0.457 118 L N -0.695 120.331 121.223 -0.327 0.000 2.349 118 L HA -0.200 4.140 4.340 -0.001 0.000 0.220 118 L C 2.354 179.105 176.870 -0.197 0.000 1.130 118 L CA 1.181 55.724 54.840 -0.496 0.000 0.791 118 L CB -0.910 40.395 42.059 -1.257 0.000 0.918 118 L HN 0.431 nan 8.230 nan 0.000 0.444 119 H N 0.692 119.797 119.070 0.058 0.000 2.521 119 H HA -0.079 4.476 4.556 -0.001 0.000 0.286 119 H C 1.443 176.886 175.328 0.191 0.000 1.034 119 H CA 1.251 57.481 56.048 0.303 0.000 1.278 119 H CB 0.284 30.222 29.762 0.293 0.000 1.386 119 H HN 0.586 nan 8.280 nan 0.000 0.567 120 E N -0.587 119.736 120.200 0.204 0.000 2.472 120 E HA 0.080 4.430 4.350 -0.001 0.000 0.196 120 E C 0.301 177.053 176.600 0.254 0.000 1.033 120 E CA -0.167 56.367 56.400 0.223 0.000 0.886 120 E CB 0.460 30.308 29.700 0.247 0.000 0.944 120 E HN 0.107 nan 8.360 nan 0.000 0.492 121 C N 3.177 122.531 119.300 0.091 0.000 2.540 121 C HA 0.236 4.695 4.460 -0.001 0.000 0.377 121 C C -0.060 175.039 174.990 0.183 0.000 1.274 121 C CA -0.873 58.270 59.018 0.209 0.000 1.718 121 C CB -1.232 26.549 27.740 0.069 0.000 2.391 121 C HN 0.296 nan 8.230 nan 0.000 0.565 122 N N 2.488 121.322 118.700 0.223 0.000 2.804 122 N HA 0.255 4.994 4.740 -0.001 0.000 0.251 122 N C -0.861 174.435 175.510 -0.357 0.000 1.250 122 N CA 0.068 53.103 53.050 -0.026 0.000 0.820 122 N CB 1.533 40.082 38.487 0.104 0.000 1.156 122 N HN 0.569 nan 8.380 nan 0.000 0.512 123 S N 1.258 116.645 115.700 -0.523 0.000 2.614 123 S HA 0.442 4.911 4.470 -0.001 0.000 0.288 123 S C -2.054 172.324 174.600 -0.371 0.000 1.137 123 S CA -1.380 56.464 58.200 -0.592 0.000 0.992 123 S CB 1.425 64.024 63.200 -1.001 0.000 1.026 123 S HN 0.150 nan 8.310 nan 0.000 0.486 124 P HA -0.009 nan 4.420 nan 0.000 0.236 124 P C -0.205 176.688 177.300 -0.678 0.000 1.172 124 P CA 0.790 63.567 63.100 -0.539 0.000 0.759 124 P CB -0.253 31.057 31.700 -0.650 0.000 0.843 125 Y N -0.697 119.504 120.300 -0.164 0.000 2.660 125 Y HA 0.405 4.954 4.550 -0.001 0.000 0.254 125 Y C 1.056 176.906 175.900 -0.085 0.000 1.176 125 Y CA -0.363 57.668 58.100 -0.113 0.000 1.195 125 Y CB 0.407 38.808 38.460 -0.098 0.000 1.190 125 Y HN -0.168 nan 8.280 nan 0.000 0.535 126 I N 0.062 120.615 120.570 -0.029 0.000 2.656 126 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 126 I C -0.684 175.411 176.117 -0.036 0.000 1.144 126 I CA -1.405 59.916 61.300 0.035 0.000 1.038 126 I CB 2.434 40.466 38.000 0.055 0.000 1.244 126 I HN -0.371 nan 8.210 nan 0.000 0.420 127 V N 4.061 123.990 119.914 0.024 0.000 2.557 127 V HA 0.041 4.160 4.120 -0.001 0.000 0.301 127 V C 1.245 177.257 176.094 -0.138 0.000 1.026 127 V CA -0.101 62.169 62.300 -0.051 0.000 1.137 127 V CB 0.114 31.943 31.823 0.010 0.000 0.917 127 V HN 0.953 nan 8.190 nan 0.000 0.484 128 G N 4.007 112.577 108.800 -0.384 0.000 2.340 128 G HA2 0.247 4.206 3.960 -0.001 0.000 0.245 128 G HA3 0.247 4.206 3.960 -0.001 0.000 0.245 128 G C -0.759 174.024 174.900 -0.195 0.000 1.294 128 G CA -0.173 44.477 45.100 -0.749 0.000 0.896 128 G HN 0.598 nan 8.290 nan 0.000 0.522 129 F N 3.250 123.087 119.950 -0.188 0.000 2.404 129 F HA 0.570 5.096 4.527 -0.001 0.000 0.339 129 F C 0.281 176.031 175.800 -0.083 0.000 1.105 129 F CA -1.261 56.672 58.000 -0.113 0.000 1.087 129 F CB 1.383 40.280 39.000 -0.172 0.000 1.143 129 F HN 0.465 nan 8.300 nan 0.000 0.491 130 Y N 3.088 123.025 120.300 -0.605 0.000 2.422 130 Y HA 0.535 5.084 4.550 -0.001 0.000 0.291 130 Y C 1.224 176.673 175.900 -0.751 0.000 1.144 130 Y CA 0.302 58.119 58.100 -0.473 0.000 1.208 130 Y CB 0.052 38.383 38.460 -0.215 0.000 1.195 130 Y HN 0.664 nan 8.280 nan 0.000 0.535 131 G N -1.049 107.103 108.800 -1.080 0.000 2.340 131 G HA2 0.530 4.489 3.960 -0.001 0.000 0.300 131 G HA3 0.530 4.489 3.960 -0.001 0.000 0.300 131 G C -1.949 172.886 174.900 -0.107 0.000 1.488 131 G CA -0.321 44.460 45.100 -0.531 0.000 0.878 131 G HN 0.299 nan 8.290 nan 0.000 0.618 132 A N -0.351 122.663 122.820 0.324 0.000 2.423 132 A HA 1.145 5.464 4.320 -0.001 0.000 0.304 132 A C -0.754 177.067 177.584 0.395 0.000 1.104 132 A CA -0.407 51.794 52.037 0.274 0.000 0.757 132 A CB 1.414 20.609 19.000 0.325 0.000 1.313 132 A HN 2.283 nan 8.150 nan 0.000 0.423 133 F N -2.159 117.880 119.950 0.149 0.000 2.799 133 F HA 0.613 5.139 4.527 -0.001 0.000 0.316 133 F C -1.509 174.393 175.800 0.171 0.000 1.155 133 F CA -1.132 56.964 58.000 0.159 0.000 0.916 133 F CB 0.580 39.670 39.000 0.149 0.000 1.294 133 F HN 0.701 nan 8.300 nan 0.000 0.447 134 Y N 1.010 121.455 120.300 0.241 0.000 2.534 134 Y HA 0.761 5.310 4.550 -0.001 0.000 0.329 134 Y C -0.419 175.621 175.900 0.233 0.000 1.154 134 Y CA -0.255 57.920 58.100 0.125 0.000 1.192 134 Y CB 1.904 40.411 38.460 0.078 0.000 1.275 134 Y HN 1.009 nan 8.280 nan 0.000 0.491 135 S N 3.390 118.824 115.700 -0.444 0.000 2.605 135 S HA 0.184 4.653 4.470 -0.001 0.000 0.324 135 S C -1.949 172.470 174.600 -0.302 0.000 0.978 135 S CA -0.657 57.463 58.200 -0.134 0.000 0.864 135 S CB 0.183 63.462 63.200 0.132 0.000 1.095 135 S HN 0.863 nan 8.310 nan 0.000 0.460 136 D N 3.356 123.703 120.400 -0.088 0.000 2.704 136 D HA -0.166 4.473 4.640 -0.001 0.000 0.232 136 D C 1.190 177.454 176.300 -0.060 0.000 1.183 136 D CA 2.633 56.624 54.000 -0.015 0.000 0.647 136 D CB -1.387 39.427 40.800 0.023 0.000 1.013 136 D HN 1.757 nan 8.370 nan 0.000 0.415 137 G N -0.253 108.465 108.800 -0.137 0.000 2.241 137 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.244 137 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.244 137 G C 0.036 174.793 174.900 -0.237 0.000 0.998 137 G CA 0.481 45.585 45.100 0.007 0.000 0.621 137 G HN 0.639 nan 8.290 nan 0.000 0.519 138 E N 0.439 120.311 120.200 -0.547 0.000 2.256 138 E HA 0.726 5.076 4.350 -0.001 0.000 0.267 138 E C -0.576 175.718 176.600 -0.511 0.000 0.892 138 E CA -1.246 54.937 56.400 -0.362 0.000 0.775 138 E CB 2.242 31.872 29.700 -0.116 0.000 1.207 138 E HN 0.212 nan 8.360 nan 0.000 0.420 139 I N 2.088 122.544 120.570 -0.191 0.000 2.331 139 I HA 0.159 4.329 4.170 -0.001 0.000 0.292 139 I C -0.407 175.561 176.117 -0.248 0.000 0.998 139 I CA -0.580 60.655 61.300 -0.108 0.000 1.267 139 I CB 1.596 39.614 38.000 0.029 0.000 1.386 139 I HN 0.494 nan 8.210 nan 0.000 0.476 140 S N 7.435 122.856 115.700 -0.466 0.000 2.451 140 S HA 0.573 5.043 4.470 -0.001 0.000 0.301 140 S C -0.244 174.080 174.600 -0.459 0.000 1.116 140 S CA -0.509 57.329 58.200 -0.604 0.000 1.093 140 S CB 1.567 64.093 63.200 -1.123 0.000 1.017 140 S HN 0.373 nan 8.310 nan 0.000 0.482 141 I N 2.791 123.212 120.570 -0.247 0.000 2.428 141 I HA 0.260 4.429 4.170 -0.001 0.000 0.279 141 I C -0.706 175.380 176.117 -0.053 0.000 1.040 141 I CA -0.274 60.988 61.300 -0.063 0.000 1.171 141 I CB 0.522 38.522 38.000 -0.000 0.000 1.312 141 I HN 0.585 nan 8.210 nan 0.000 0.470 142 C N 7.662 126.921 119.300 -0.068 0.000 2.369 142 C HA 0.696 5.155 4.460 -0.001 0.000 0.358 142 C C 0.547 175.589 174.990 0.087 0.000 1.274 142 C CA -0.662 58.351 59.018 -0.007 0.000 1.935 142 C CB -0.470 27.287 27.740 0.027 0.000 2.431 142 C HN 0.752 nan 8.230 nan 0.000 0.545 143 M N 0.908 120.655 119.600 0.245 0.000 3.163 143 M HA 0.577 5.057 4.480 -0.001 0.000 0.287 143 M C -0.710 175.893 176.300 0.506 0.000 1.323 143 M CA -0.646 54.833 55.300 0.299 0.000 0.760 143 M CB 1.029 33.736 32.600 0.179 0.000 1.770 143 M HN 0.598 nan 8.290 nan 0.000 0.431 144 E N 1.752 122.128 120.200 0.293 0.000 2.259 144 E HA 0.094 4.443 4.350 -0.001 0.000 0.281 144 E C -1.026 175.750 176.600 0.294 0.000 1.037 144 E CA -0.246 56.386 56.400 0.388 0.000 0.854 144 E CB 0.665 30.460 29.700 0.158 0.000 1.051 144 E HN 0.576 nan 8.360 nan 0.000 0.409 145 H N 6.088 125.306 119.070 0.248 0.000 2.764 145 H HA 0.080 4.635 4.556 -0.001 0.000 0.341 145 H C -0.732 174.672 175.328 0.126 0.000 1.072 145 H CA -0.051 56.094 56.048 0.161 0.000 1.444 145 H CB 0.696 30.548 29.762 0.149 0.000 1.458 145 H HN 0.491 nan 8.280 nan 0.000 0.572 146 M N 5.648 124.929 119.600 -0.532 0.000 2.065 146 M HA 0.031 4.510 4.480 -0.001 0.000 0.332 146 M C 0.651 176.643 176.300 -0.512 0.000 0.988 146 M CA -0.682 54.404 55.300 -0.355 0.000 0.944 146 M CB 0.894 33.411 32.600 -0.138 0.000 1.357 146 M HN 0.705 nan 8.290 nan 0.000 0.388 147 D N 1.087 121.256 120.400 -0.386 0.000 2.354 147 D HA -0.133 4.506 4.640 -0.001 0.000 0.216 147 D C 1.379 177.659 176.300 -0.032 0.000 0.970 147 D CA 1.249 55.192 54.000 -0.095 0.000 0.905 147 D CB -0.129 40.745 40.800 0.125 0.000 0.903 147 D HN 0.692 nan 8.370 nan 0.000 0.508 148 G N -0.595 108.182 108.800 -0.039 0.000 2.551 148 G HA2 0.344 4.303 3.960 -0.001 0.000 0.216 148 G HA3 0.344 4.303 3.960 -0.001 0.000 0.216 148 G C 1.005 175.913 174.900 0.013 0.000 1.137 148 G CA 0.448 45.551 45.100 0.005 0.000 0.798 148 G HN 0.773 nan 8.290 nan 0.000 0.536 149 G N -0.475 108.318 108.800 -0.012 0.000 2.632 149 G HA2 0.084 4.043 3.960 -0.001 0.000 0.224 149 G HA3 0.084 4.043 3.960 -0.001 0.000 0.224 149 G C 0.209 175.131 174.900 0.036 0.000 1.341 149 G CA 0.309 45.414 45.100 0.008 0.000 0.880 149 G HN 1.505 nan 8.290 nan 0.000 0.566 150 S N -0.785 114.942 115.700 0.044 0.000 2.616 150 S HA 0.632 5.102 4.470 -0.001 0.000 0.277 150 S C 1.641 176.289 174.600 0.080 0.000 1.234 150 S CA -0.073 58.161 58.200 0.056 0.000 1.028 150 S CB 1.554 64.779 63.200 0.041 0.000 0.988 150 S HN 1.055 nan 8.310 nan 0.000 0.522 151 L N 1.036 122.316 121.223 0.095 0.000 2.349 151 L HA -0.096 4.243 4.340 -0.001 0.000 0.220 151 L C 2.283 179.217 176.870 0.106 0.000 1.130 151 L CA 1.237 56.153 54.840 0.127 0.000 0.791 151 L CB -0.658 41.473 42.059 0.119 0.000 0.918 151 L HN 0.826 nan 8.230 nan 0.000 0.444 152 D N 0.383 120.828 120.400 0.075 0.000 2.084 152 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 152 D C 2.156 178.500 176.300 0.072 0.000 0.990 152 D CA 1.566 55.608 54.000 0.071 0.000 0.826 152 D CB 0.110 40.942 40.800 0.054 0.000 0.971 152 D HN 0.412 nan 8.370 nan 0.000 0.453 153 Q N -0.040 119.797 119.800 0.062 0.000 2.083 153 Q HA -0.058 4.282 4.340 -0.001 0.000 0.198 153 Q C 2.529 178.561 176.000 0.053 0.000 0.969 153 Q CA 1.256 57.089 55.803 0.050 0.000 0.838 153 Q CB -0.126 28.635 28.738 0.038 0.000 0.900 153 Q HN 0.185 nan 8.270 nan 0.000 0.436 154 V N 1.588 121.546 119.914 0.073 0.000 2.324 154 V HA -0.277 3.843 4.120 -0.001 0.000 0.250 154 V C 2.230 178.389 176.094 0.108 0.000 1.060 154 V CA 1.596 63.947 62.300 0.085 0.000 1.042 154 V CB -0.812 31.109 31.823 0.163 0.000 0.650 154 V HN 0.274 nan 8.190 nan 0.000 0.450 155 L N 0.773 122.074 121.223 0.129 0.000 1.994 155 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 155 L C 2.503 179.426 176.870 0.090 0.000 1.071 155 L CA 1.943 56.863 54.840 0.135 0.000 0.745 155 L CB -0.977 41.160 42.059 0.131 0.000 0.892 155 L HN 0.290 nan 8.230 nan 0.000 0.431 156 K N -0.607 119.833 120.400 0.067 0.000 2.074 156 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 156 K C 2.125 178.738 176.600 0.022 0.000 1.048 156 K CA 1.427 57.739 56.287 0.042 0.000 0.926 156 K CB -0.353 32.168 32.500 0.035 0.000 0.713 156 K HN 0.267 nan 8.250 nan 0.000 0.444 157 K N 0.734 121.140 120.400 0.010 0.000 2.001 157 K HA -0.055 4.264 4.320 -0.001 0.000 0.208 157 K C 2.264 178.843 176.600 -0.035 0.000 1.048 157 K CA 1.462 57.733 56.287 -0.027 0.000 0.932 157 K CB -0.342 32.123 32.500 -0.059 0.000 0.715 157 K HN 0.181 nan 8.250 nan 0.000 0.437 158 A N -0.307 122.505 122.820 -0.012 0.000 2.014 158 A HA 0.103 4.422 4.320 -0.001 0.000 0.218 158 A C 1.730 179.346 177.584 0.053 0.000 1.163 158 A CA 2.025 54.072 52.037 0.016 0.000 0.652 158 A CB -0.335 18.743 19.000 0.130 0.000 0.808 158 A HN 0.450 nan 8.150 nan 0.000 0.449 159 G N -0.605 108.229 108.800 0.056 0.000 2.454 159 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.225 159 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.225 159 G C 0.409 175.350 174.900 0.068 0.000 1.138 159 G CA 0.873 45.997 45.100 0.041 0.000 0.667 159 G HN 1.579 nan 8.290 nan 0.000 0.512 160 R N -0.338 120.230 120.500 0.114 0.000 2.647 160 R HA 0.616 4.956 4.340 -0.001 0.000 0.260 160 R C -0.635 175.809 176.300 0.240 0.000 1.154 160 R CA -1.033 55.163 56.100 0.160 0.000 1.029 160 R CB 0.353 30.716 30.300 0.106 0.000 1.262 160 R HN 0.363 nan 8.270 nan 0.000 0.437 161 I N 3.672 124.402 120.570 0.266 0.000 2.529 161 I HA 0.279 4.449 4.170 -0.001 0.000 0.284 161 I C -1.730 174.483 176.117 0.161 0.000 1.082 161 I CA -2.250 59.206 61.300 0.259 0.000 1.406 161 I CB 0.716 38.832 38.000 0.194 0.000 1.405 161 I HN 0.417 nan 8.210 nan 0.000 0.548 162 P HA 0.031 nan 4.420 nan 0.000 0.271 162 P C 0.534 177.788 177.300 -0.076 0.000 1.218 162 P CA -0.117 62.976 63.100 -0.011 0.000 0.780 162 P CB 0.833 32.462 31.700 -0.119 0.000 0.901 163 E N 1.984 122.167 120.200 -0.029 0.000 2.049 163 E HA -0.271 4.079 4.350 -0.001 0.000 0.198 163 E C 1.538 177.995 176.600 -0.239 0.000 1.007 163 E CA 1.436 57.728 56.400 -0.179 0.000 0.809 163 E CB -0.084 29.561 29.700 -0.091 0.000 0.749 163 E HN 0.399 nan 8.360 nan 0.000 0.450 164 Q N -0.212 119.476 119.800 -0.186 0.000 2.152 164 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 164 Q C 2.290 178.139 176.000 -0.252 0.000 0.985 164 Q CA 1.120 56.798 55.803 -0.209 0.000 0.863 164 Q CB -0.077 28.565 28.738 -0.161 0.000 0.904 164 Q HN 0.451 nan 8.270 nan 0.000 0.422 165 I N 0.606 120.994 120.570 -0.303 0.000 2.233 165 I HA -0.208 3.962 4.170 -0.001 0.000 0.243 165 I C 2.250 178.219 176.117 -0.246 0.000 1.093 165 I CA 1.091 62.185 61.300 -0.344 0.000 1.380 165 I CB -0.861 36.712 38.000 -0.711 0.000 1.067 165 I HN 0.245 nan 8.210 nan 0.000 0.413 166 L N 0.399 121.505 121.223 -0.195 0.000 2.353 166 L HA -0.113 4.226 4.340 -0.001 0.000 0.220 166 L C 2.407 179.246 176.870 -0.051 0.000 1.133 166 L CA 0.980 55.767 54.840 -0.089 0.000 0.798 166 L CB -0.859 41.171 42.059 -0.048 0.000 0.922 166 L HN 0.285 nan 8.230 nan 0.000 0.445 167 G N -0.640 108.054 108.800 -0.176 0.000 2.464 167 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 167 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 167 G C 1.711 176.411 174.900 -0.333 0.000 1.138 167 G CA 0.155 45.023 45.100 -0.387 0.000 0.793 167 G HN 0.104 nan 8.290 nan 0.000 0.539 168 K N 0.429 120.662 120.400 -0.278 0.000 2.116 168 K HA 0.137 4.456 4.320 -0.001 0.000 0.203 168 K C 2.613 179.057 176.600 -0.261 0.000 1.052 168 K CA 0.263 56.379 56.287 -0.286 0.000 0.952 168 K CB -0.812 31.473 32.500 -0.358 0.000 0.729 168 K HN 0.229 nan 8.250 nan 0.000 0.446 169 V N 1.292 121.068 119.914 -0.231 0.000 2.295 169 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 169 V C 2.098 178.152 176.094 -0.066 0.000 1.049 169 V CA 1.966 64.176 62.300 -0.150 0.000 1.024 169 V CB -0.607 31.168 31.823 -0.080 0.000 0.648 169 V HN 0.214 nan 8.190 nan 0.000 0.447 170 S N 0.341 116.038 115.700 -0.004 0.000 2.359 170 S HA -0.214 4.255 4.470 -0.001 0.000 0.223 170 S C 1.894 176.483 174.600 -0.018 0.000 1.039 170 S CA 2.046 60.295 58.200 0.083 0.000 1.042 170 S CB -0.486 62.831 63.200 0.195 0.000 0.915 170 S HN 0.518 nan 8.310 nan 0.000 0.439 171 I N 1.856 122.356 120.570 -0.118 0.000 2.208 171 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 171 I C 2.650 178.629 176.117 -0.229 0.000 1.097 171 I CA 1.157 62.357 61.300 -0.167 0.000 1.363 171 I CB -0.549 37.340 38.000 -0.186 0.000 1.051 171 I HN 0.278 nan 8.210 nan 0.000 0.413 172 A N 0.460 123.179 122.820 -0.169 0.000 1.835 172 A HA -0.157 4.162 4.320 -0.001 0.000 0.215 172 A C 2.454 179.935 177.584 -0.171 0.000 1.199 172 A CA 1.952 53.906 52.037 -0.138 0.000 0.615 172 A CB -1.155 17.859 19.000 0.024 0.000 0.838 172 A HN 0.181 nan 8.150 nan 0.000 0.444 173 V N 0.388 120.251 119.914 -0.085 0.000 2.282 173 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 173 V C 2.471 178.512 176.094 -0.088 0.000 1.057 173 V CA 2.223 64.481 62.300 -0.070 0.000 1.032 173 V CB -0.752 31.042 31.823 -0.048 0.000 0.645 173 V HN 0.563 nan 8.190 nan 0.000 0.447 174 I N -0.599 119.928 120.570 -0.072 0.000 2.151 174 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 174 I C 2.665 178.705 176.117 -0.128 0.000 1.080 174 I CA 1.712 62.980 61.300 -0.054 0.000 1.339 174 I CB -0.438 37.564 38.000 0.002 0.000 1.039 174 I HN 0.298 nan 8.210 nan 0.000 0.409 175 K N 0.571 120.804 120.400 -0.278 0.000 2.097 175 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 175 K C 2.087 178.527 176.600 -0.267 0.000 1.049 175 K CA 1.438 57.478 56.287 -0.411 0.000 0.933 175 K CB -0.554 31.349 32.500 -0.996 0.000 0.717 175 K HN 0.460 nan 8.250 nan 0.000 0.442 176 G N 2.001 110.678 108.800 -0.204 0.000 2.453 176 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.215 176 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.215 176 G C 1.634 176.546 174.900 0.021 0.000 1.201 176 G CA 0.617 45.709 45.100 -0.014 0.000 0.784 176 G HN 0.126 nan 8.290 nan 0.000 0.545 177 L N 0.507 121.720 121.223 -0.018 0.000 2.051 177 L HA -0.174 4.166 4.340 -0.001 0.000 0.214 177 L C 3.170 180.042 176.870 0.004 0.000 1.076 177 L CA 1.771 56.608 54.840 -0.004 0.000 0.758 177 L CB -1.184 40.869 42.059 -0.011 0.000 0.890 177 L HN 0.196 nan 8.230 nan 0.000 0.433 178 T N -1.194 113.359 114.554 -0.000 0.000 2.652 178 T HA -0.289 4.060 4.350 -0.001 0.000 0.267 178 T C 1.721 176.434 174.700 0.022 0.000 1.039 178 T CA 1.866 63.967 62.100 0.001 0.000 1.153 178 T CB -0.483 68.379 68.868 -0.010 0.000 0.863 178 T HN 0.373 nan 8.240 nan 0.000 0.428 179 Y N 1.622 121.895 120.300 -0.046 0.000 2.165 179 Y HA -0.069 4.480 4.550 -0.001 0.000 0.286 179 Y C 2.054 177.942 175.900 -0.020 0.000 1.155 179 Y CA 1.070 59.157 58.100 -0.023 0.000 1.164 179 Y CB -0.473 38.001 38.460 0.024 0.000 0.978 179 Y HN 0.119 nan 8.280 nan 0.000 0.513 180 L N -0.197 121.062 121.223 0.060 0.000 2.191 180 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 180 L C 2.664 179.475 176.870 -0.097 0.000 1.103 180 L CA 1.475 56.284 54.840 -0.052 0.000 0.769 180 L CB -0.412 41.580 42.059 -0.112 0.000 0.908 180 L HN 0.267 nan 8.230 nan 0.000 0.438 181 R N -0.805 119.638 120.500 -0.096 0.000 2.121 181 R HA -0.067 4.272 4.340 -0.001 0.000 0.206 181 R C 2.136 178.353 176.300 -0.139 0.000 1.094 181 R CA 0.241 56.285 56.100 -0.093 0.000 1.055 181 R CB 0.212 30.478 30.300 -0.056 0.000 0.964 181 R HN 0.049 nan 8.270 nan 0.000 0.473 182 E N 1.545 121.652 120.200 -0.156 0.000 2.023 182 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 182 E C 1.603 178.038 176.600 -0.275 0.000 1.003 182 E CA 1.806 58.102 56.400 -0.173 0.000 0.809 182 E CB 0.156 29.780 29.700 -0.127 0.000 0.755 182 E HN 0.179 nan 8.360 nan 0.000 0.449 183 K N -1.179 118.918 120.400 -0.504 0.000 2.202 183 K HA 0.047 4.367 4.320 -0.001 0.000 0.201 183 K C 1.690 177.809 176.600 -0.802 0.000 1.051 183 K CA 0.630 56.491 56.287 -0.711 0.000 0.977 183 K CB 0.041 31.910 32.500 -1.051 0.000 0.792 183 K HN 0.277 nan 8.250 nan 0.000 0.469 184 H N 1.326 120.172 119.070 -0.374 0.000 2.586 184 H HA 0.237 4.793 4.556 -0.001 0.000 0.273 184 H C -0.267 174.976 175.328 -0.141 0.000 0.997 184 H CA -0.124 55.791 56.048 -0.223 0.000 1.177 184 H CB 0.405 30.046 29.762 -0.202 0.000 1.471 184 H HN 0.059 nan 8.280 nan 0.000 0.538 185 K N 1.122 121.470 120.400 -0.086 0.000 3.356 185 K HA -0.171 4.148 4.320 -0.001 0.000 0.270 185 K C -0.634 175.946 176.600 -0.032 0.000 0.901 185 K CA 0.516 56.767 56.287 -0.061 0.000 0.688 185 K CB -1.251 31.215 32.500 -0.055 0.000 1.460 185 K HN 0.363 nan 8.250 nan 0.000 0.458 186 I N -0.528 120.025 120.570 -0.028 0.000 2.913 186 I HA 0.305 4.475 4.170 -0.001 0.000 0.302 186 I C 0.261 176.370 176.117 -0.013 0.000 1.246 186 I CA -1.222 60.071 61.300 -0.012 0.000 1.010 186 I CB 2.001 40.008 38.000 0.012 0.000 1.259 186 I HN -0.031 nan 8.210 nan 0.000 0.434 187 M N 2.629 122.240 119.600 0.018 0.000 2.219 187 M HA 0.296 4.775 4.480 -0.001 0.000 0.280 187 M C 1.090 177.451 176.300 0.101 0.000 1.189 187 M CA -0.403 54.934 55.300 0.060 0.000 1.010 187 M CB 0.781 33.438 32.600 0.096 0.000 1.422 187 M HN 0.597 nan 8.290 nan 0.000 0.504 188 H N 0.698 119.804 119.070 0.061 0.000 2.361 188 H HA 0.165 4.720 4.556 -0.001 0.000 0.308 188 H C 0.510 175.932 175.328 0.157 0.000 1.053 188 H CA 1.494 57.611 56.048 0.115 0.000 1.377 188 H CB 0.598 30.411 29.762 0.084 0.000 1.434 188 H HN 0.688 nan 8.280 nan 0.000 0.548 189 R N -0.321 120.370 120.500 0.318 0.000 3.840 189 R HA -0.163 4.176 4.340 -0.001 0.000 0.464 189 R C -0.792 175.655 176.300 0.246 0.000 0.986 189 R CA 1.123 57.363 56.100 0.233 0.000 1.305 189 R CB -1.495 28.898 30.300 0.155 0.000 1.950 189 R HN 0.295 nan 8.270 nan 0.000 0.526 190 D N 0.278 120.947 120.400 0.449 0.000 2.934 190 D HA 0.209 4.849 4.640 -0.001 0.000 0.249 190 D C -1.216 175.279 176.300 0.325 0.000 1.293 190 D CA -0.180 54.027 54.000 0.346 0.000 0.812 190 D CB 1.027 41.964 40.800 0.229 0.000 1.439 190 D HN -0.024 nan 8.370 nan 0.000 0.555 191 V N 3.442 123.423 119.914 0.111 0.000 2.383 191 V HA 0.571 4.690 4.120 -0.001 0.000 0.275 191 V C 0.072 176.069 176.094 -0.163 0.000 1.036 191 V CA -0.004 62.229 62.300 -0.112 0.000 0.889 191 V CB 1.160 32.892 31.823 -0.151 0.000 0.985 191 V HN 0.406 nan 8.190 nan 0.000 0.459 192 K N 3.972 124.223 120.400 -0.247 0.000 2.607 192 K HA 0.508 4.827 4.320 -0.001 0.000 0.287 192 K C -2.831 173.595 176.600 -0.290 0.000 0.996 192 K CA -1.623 54.354 56.287 -0.518 0.000 0.876 192 K CB 1.179 33.241 32.500 -0.730 0.000 1.496 192 K HN 0.056 nan 8.250 nan 0.000 0.415 193 P HA -0.300 nan 4.420 nan 0.000 0.217 193 P C 1.260 178.538 177.300 -0.037 0.000 1.151 193 P CA 2.044 65.092 63.100 -0.087 0.000 0.849 193 P CB 0.064 31.752 31.700 -0.020 0.000 0.787 194 S N -2.052 113.619 115.700 -0.049 0.000 2.474 194 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 194 S C 1.507 176.113 174.600 0.009 0.000 0.997 194 S CA 0.893 59.092 58.200 -0.002 0.000 0.949 194 S CB -1.003 62.202 63.200 0.010 0.000 0.766 194 S HN 0.020 nan 8.310 nan 0.000 0.517 195 N N 0.841 119.540 118.700 -0.002 0.000 2.251 195 N HA 0.395 5.134 4.740 -0.001 0.000 0.217 195 N C -0.928 174.612 175.510 0.050 0.000 1.124 195 N CA 0.033 53.112 53.050 0.049 0.000 0.843 195 N CB 0.263 38.811 38.487 0.101 0.000 1.024 195 N HN 0.512 nan 8.380 nan 0.000 0.501 196 I N 1.582 122.168 120.570 0.027 0.000 2.428 196 I HA 0.248 4.417 4.170 -0.001 0.000 0.279 196 I C -0.510 175.642 176.117 0.059 0.000 1.040 196 I CA -0.430 60.892 61.300 0.036 0.000 1.171 196 I CB 0.993 39.003 38.000 0.017 0.000 1.312 196 I HN -0.276 nan 8.210 nan 0.000 0.470 197 L N 6.830 128.089 121.223 0.061 0.000 2.334 197 L HA 0.696 5.035 4.340 -0.001 0.000 0.277 197 L C 0.062 176.978 176.870 0.078 0.000 1.075 197 L CA -0.877 53.997 54.840 0.057 0.000 0.804 197 L CB 1.344 43.421 42.059 0.031 0.000 1.174 197 L HN 0.353 nan 8.230 nan 0.000 0.438 198 V N -0.384 119.594 119.914 0.107 0.000 3.102 198 V HA 0.760 4.880 4.120 -0.001 0.000 0.312 198 V C -0.954 175.209 176.094 0.116 0.000 1.135 198 V CA -0.748 61.660 62.300 0.179 0.000 1.022 198 V CB 2.024 34.078 31.823 0.385 0.000 1.056 198 V HN 0.946 nan 8.190 nan 0.000 0.436 199 N N -0.586 118.196 118.700 0.137 0.000 2.697 199 N HA 0.406 5.145 4.740 -0.001 0.000 0.272 199 N C 0.511 176.064 175.510 0.072 0.000 1.381 199 N CA -0.211 52.880 53.050 0.069 0.000 0.797 199 N CB 1.169 39.680 38.487 0.040 0.000 1.523 199 N HN 0.764 nan 8.380 nan 0.000 0.518 200 S N -1.032 114.693 115.700 0.042 0.000 2.500 200 S HA -0.077 4.392 4.470 -0.001 0.000 0.239 200 S C 1.248 175.874 174.600 0.043 0.000 0.989 200 S CA 0.554 58.769 58.200 0.025 0.000 0.951 200 S CB -0.411 62.804 63.200 0.025 0.000 0.759 200 S HN 0.598 nan 8.310 nan 0.000 0.523 201 R N 0.613 121.153 120.500 0.067 0.000 2.310 201 R HA 0.249 4.588 4.340 -0.001 0.000 0.202 201 R C 1.365 177.730 176.300 0.109 0.000 0.933 201 R CA 0.472 56.614 56.100 0.070 0.000 1.054 201 R CB -0.101 30.233 30.300 0.057 0.000 0.985 201 R HN 0.569 nan 8.270 nan 0.000 0.489 202 G N 1.212 110.120 108.800 0.180 0.000 2.132 202 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.228 202 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.228 202 G C -0.425 174.672 174.900 0.327 0.000 1.000 202 G CA -0.219 45.114 45.100 0.389 0.000 0.693 202 G HN 0.363 nan 8.290 nan 0.000 0.515 203 E N -0.431 119.884 120.200 0.192 0.000 2.283 203 E HA 0.571 4.920 4.350 -0.001 0.000 0.278 203 E C 0.045 176.683 176.600 0.064 0.000 1.027 203 E CA -0.417 56.017 56.400 0.056 0.000 0.843 203 E CB 1.337 31.033 29.700 -0.006 0.000 1.062 203 E HN 0.368 nan 8.360 nan 0.000 0.401 204 I N 3.585 124.136 120.570 -0.032 0.000 2.420 204 I HA 0.241 4.410 4.170 -0.001 0.000 0.282 204 I C -0.394 175.740 176.117 0.028 0.000 1.019 204 I CA -0.503 60.784 61.300 -0.021 0.000 1.130 204 I CB 0.857 38.770 38.000 -0.146 0.000 1.262 204 I HN 0.238 nan 8.210 nan 0.000 0.454 205 K N 6.365 126.786 120.400 0.034 0.000 2.395 205 K HA 0.762 5.081 4.320 -0.001 0.000 0.247 205 K C -1.124 175.528 176.600 0.088 0.000 0.973 205 K CA -0.942 55.378 56.287 0.054 0.000 0.828 205 K CB 2.544 35.044 32.500 0.001 0.000 1.272 205 K HN 0.320 nan 8.250 nan 0.000 0.439 206 L N 1.078 122.384 121.223 0.138 0.000 2.375 206 L HA 0.611 4.950 4.340 -0.001 0.000 0.268 206 L C 0.004 177.071 176.870 0.329 0.000 1.058 206 L CA -0.741 54.226 54.840 0.211 0.000 0.803 206 L CB 1.274 43.464 42.059 0.219 0.000 1.212 206 L HN 0.888 nan 8.230 nan 0.000 0.451 207 C N -1.006 118.508 119.300 0.358 0.000 3.288 207 C HA 0.584 5.043 4.460 -0.001 0.000 0.318 207 C C -0.223 174.866 174.990 0.166 0.000 1.356 207 C CA -0.726 58.417 59.018 0.209 0.000 1.359 207 C CB 1.731 29.512 27.740 0.068 0.000 1.688 207 C HN 1.002 nan 8.230 nan 0.000 0.467 208 D N 0.062 120.373 120.400 -0.147 0.000 3.027 208 D HA -0.153 4.487 4.640 -0.001 0.000 0.219 208 D C -0.495 175.635 176.300 -0.284 0.000 1.110 208 D CA 1.189 55.089 54.000 -0.167 0.000 0.841 208 D CB -1.431 39.372 40.800 0.005 0.000 1.096 208 D HN 0.974 nan 8.370 nan 0.000 0.435 209 F N -0.268 119.431 119.950 -0.418 0.000 2.385 209 F HA 0.707 5.234 4.527 -0.001 0.000 0.360 209 F C 1.144 176.771 175.800 -0.288 0.000 1.122 209 F CA -0.684 56.937 58.000 -0.632 0.000 1.090 209 F CB 0.797 39.307 39.000 -0.817 0.000 1.150 209 F HN -0.061 nan 8.300 nan 0.000 0.472 210 G N 2.006 110.758 108.800 -0.080 0.000 2.287 210 G HA2 0.307 4.266 3.960 -0.001 0.000 0.235 210 G HA3 0.307 4.266 3.960 -0.001 0.000 0.235 210 G C 0.138 175.040 174.900 0.003 0.000 1.258 210 G CA -0.180 44.886 45.100 -0.058 0.000 0.884 210 G HN 0.800 nan 8.290 nan 0.000 0.518 211 V N 0.978 120.861 119.914 -0.052 0.000 3.363 211 V HA 0.197 4.317 4.120 -0.001 0.000 0.270 211 V C 0.780 176.846 176.094 -0.046 0.000 1.667 211 V CA 0.723 63.005 62.300 -0.030 0.000 1.034 211 V CB 0.677 32.464 31.823 -0.061 0.000 0.857 211 V HN 0.808 nan 8.190 nan 0.000 0.410 212 S N 0.675 116.338 115.700 -0.061 0.000 2.640 212 S HA 0.558 5.027 4.470 -0.001 0.000 0.320 212 S C 1.258 175.834 174.600 -0.040 0.000 1.097 212 S CA 0.285 58.454 58.200 -0.051 0.000 1.092 212 S CB 1.421 64.582 63.200 -0.065 0.000 0.988 212 S HN 0.424 nan 8.310 nan 0.000 0.470 213 G N 3.169 111.955 108.800 -0.023 0.000 2.418 213 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 213 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 213 G C 1.264 176.150 174.900 -0.024 0.000 1.158 213 G CA 0.645 45.735 45.100 -0.016 0.000 0.771 213 G HN 0.622 nan 8.290 nan 0.000 0.545 214 Q N -0.101 119.682 119.800 -0.028 0.000 2.050 214 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 214 Q C 2.526 178.495 176.000 -0.051 0.000 0.980 214 Q CA 0.866 56.648 55.803 -0.034 0.000 0.840 214 Q CB -0.771 27.947 28.738 -0.033 0.000 0.898 214 Q HN 0.384 nan 8.270 nan 0.000 0.424 215 L N 0.580 121.764 121.223 -0.064 0.000 2.012 215 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 215 L C 2.152 178.957 176.870 -0.107 0.000 1.073 215 L CA 1.716 56.497 54.840 -0.097 0.000 0.748 215 L CB -1.062 40.935 42.059 -0.104 0.000 0.891 215 L HN 0.281 nan 8.230 nan 0.000 0.431 216 I N -0.495 120.029 120.570 -0.078 0.000 2.208 216 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 216 I C 2.129 178.222 176.117 -0.040 0.000 1.097 216 I CA 1.559 62.823 61.300 -0.060 0.000 1.363 216 I CB -0.682 37.297 38.000 -0.036 0.000 1.051 216 I HN 0.283 nan 8.210 nan 0.000 0.413 217 D N 1.030 121.411 120.400 -0.031 0.000 2.087 217 D HA -0.144 4.495 4.640 -0.001 0.000 0.192 217 D C 2.383 178.679 176.300 -0.007 0.000 0.993 217 D CA 1.783 55.776 54.000 -0.013 0.000 0.828 217 D CB -0.159 40.633 40.800 -0.013 0.000 0.968 217 D HN 0.174 nan 8.370 nan 0.000 0.448 218 S N -0.265 115.417 115.700 -0.031 0.000 2.382 218 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 218 S C 1.996 176.578 174.600 -0.031 0.000 1.027 218 S CA 0.715 58.900 58.200 -0.025 0.000 0.991 218 S CB -0.124 63.039 63.200 -0.061 0.000 0.823 218 S HN 0.255 nan 8.310 nan 0.000 0.469 219 M N 1.174 120.688 119.600 -0.142 0.000 2.200 219 M HA 0.001 4.480 4.480 -0.001 0.000 0.265 219 M C 2.479 178.863 176.300 0.140 0.000 1.066 219 M CA 1.121 56.261 55.300 -0.266 0.000 1.127 219 M CB -0.753 31.657 32.600 -0.316 0.000 1.379 219 M HN 0.431 nan 8.290 nan 0.000 0.420 220 A N 0.920 123.791 122.820 0.084 0.000 2.131 220 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 220 A C 1.647 179.321 177.584 0.151 0.000 1.158 220 A CA 1.271 53.372 52.037 0.107 0.000 0.665 220 A CB -0.805 18.225 19.000 0.051 0.000 0.795 220 A HN 0.516 nan 8.150 nan 0.000 0.460 221 N N 0.476 119.303 118.700 0.212 0.000 2.008 221 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 221 N C 2.218 177.800 175.510 0.121 0.000 1.098 221 N CA 2.390 55.547 53.050 0.178 0.000 0.894 221 N CB -0.636 37.993 38.487 0.237 0.000 1.056 221 N HN 0.592 nan 8.380 nan 0.000 0.432 222 S N 0.219 115.949 115.700 0.050 0.000 2.421 222 S HA 0.067 4.536 4.470 -0.001 0.000 0.224 222 S C 0.523 175.029 174.600 -0.157 0.000 1.035 222 S CA -0.115 57.985 58.200 -0.165 0.000 0.953 222 S CB -0.413 62.554 63.200 -0.388 0.000 0.810 222 S HN 0.195 nan 8.310 nan 0.000 0.497 223 F N 2.398 122.357 119.950 0.016 0.000 2.571 223 F HA 0.601 5.128 4.527 -0.001 0.000 0.384 223 F C 0.186 175.991 175.800 0.008 0.000 1.058 223 F CA -0.652 57.355 58.000 0.011 0.000 1.200 223 F CB 0.355 39.360 39.000 0.008 0.000 1.077 223 F HN 0.016 nan 8.300 nan 0.000 0.558 224 V N 2.735 122.739 119.914 0.151 0.000 2.852 224 V HA 0.782 4.902 4.120 -0.001 0.000 0.300 224 V C -0.360 175.779 176.094 0.076 0.000 1.205 224 V CA -0.338 62.020 62.300 0.098 0.000 0.940 224 V CB 1.745 33.608 31.823 0.066 0.000 1.047 224 V HN 0.984 nan 8.190 nan 0.000 0.429 225 G N 2.596 111.439 108.800 0.072 0.000 2.601 225 G HA2 0.607 4.566 3.960 -0.001 0.000 0.317 225 G HA3 0.607 4.566 3.960 -0.001 0.000 0.317 225 G C -0.157 174.782 174.900 0.065 0.000 1.246 225 G CA 0.005 45.145 45.100 0.068 0.000 1.012 225 G HN 0.935 nan 8.290 nan 0.000 0.494 226 T N -1.841 112.756 114.554 0.072 0.000 2.816 226 T HA 0.388 4.737 4.350 -0.001 0.000 0.282 226 T C 0.886 175.644 174.700 0.097 0.000 0.993 226 T CA -0.232 61.909 62.100 0.068 0.000 0.994 226 T CB 0.678 69.571 68.868 0.042 0.000 1.025 226 T HN 0.430 nan 8.240 nan 0.000 0.529 227 R N 0.578 121.128 120.500 0.085 0.000 2.572 227 R HA 0.181 4.520 4.340 -0.001 0.000 0.370 227 R C 2.066 178.440 176.300 0.122 0.000 1.005 227 R CA 0.273 56.437 56.100 0.107 0.000 1.146 227 R CB 0.296 30.634 30.300 0.064 0.000 1.390 227 R HN 0.688 nan 8.270 nan 0.000 0.553 228 S N -0.317 115.426 115.700 0.071 0.000 2.528 228 S HA -0.143 4.326 4.470 -0.001 0.000 0.244 228 S C 0.964 175.606 174.600 0.071 0.000 0.982 228 S CA 0.897 59.111 58.200 0.024 0.000 0.953 228 S CB -0.193 62.903 63.200 -0.173 0.000 0.754 228 S HN 0.360 nan 8.310 nan 0.000 0.529 229 Y N 0.379 120.828 120.300 0.247 0.000 2.467 229 Y HA 0.517 5.067 4.550 -0.001 0.000 0.250 229 Y C 0.955 177.053 175.900 0.331 0.000 1.155 229 Y CA -0.729 57.541 58.100 0.282 0.000 1.249 229 Y CB 0.081 38.660 38.460 0.198 0.000 1.146 229 Y HN 0.247 nan 8.280 nan 0.000 0.524 230 M N 0.356 120.176 119.600 0.366 0.000 2.288 230 M HA 0.215 4.694 4.480 -0.001 0.000 0.334 230 M C 0.461 176.805 176.300 0.073 0.000 1.150 230 M CA -0.348 55.093 55.300 0.236 0.000 1.118 230 M CB 0.880 33.543 32.600 0.105 0.000 1.501 230 M HN 0.113 nan 8.290 nan 0.000 0.462 231 S N 2.409 118.038 115.700 -0.117 0.000 2.576 231 S HA 0.181 4.650 4.470 -0.001 0.000 0.276 231 S C -2.234 172.078 174.600 -0.480 0.000 1.339 231 S CA -1.205 56.604 58.200 -0.651 0.000 1.039 231 S CB 0.228 63.239 63.200 -0.315 0.000 0.902 231 S HN 0.470 nan 8.310 nan 0.000 0.516 232 P HA -0.164 nan 4.420 nan 0.000 0.218 232 P C 1.750 178.923 177.300 -0.212 0.000 1.149 232 P CA 1.209 64.091 63.100 -0.363 0.000 0.817 232 P CB -0.048 31.407 31.700 -0.409 0.000 0.785 233 E N 0.581 120.663 120.200 -0.196 0.000 2.097 233 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 233 E C 1.950 178.528 176.600 -0.036 0.000 1.000 233 E CA 1.333 57.692 56.400 -0.068 0.000 0.804 233 E CB -0.705 29.003 29.700 0.013 0.000 0.740 233 E HN 0.208 nan 8.360 nan 0.000 0.454 234 R N 0.261 120.722 120.500 -0.065 0.000 2.148 234 R HA 0.132 4.471 4.340 -0.001 0.000 0.223 234 R C 2.197 178.444 176.300 -0.089 0.000 1.088 234 R CA 0.560 56.608 56.100 -0.087 0.000 0.985 234 R CB -0.093 30.121 30.300 -0.144 0.000 0.880 234 R HN 0.243 nan 8.270 nan 0.000 0.451 235 L N 0.961 122.133 121.223 -0.084 0.000 2.762 235 L HA -0.053 4.286 4.340 -0.001 0.000 0.250 235 L C 0.436 177.280 176.870 -0.044 0.000 1.160 235 L CA 0.935 55.739 54.840 -0.059 0.000 0.951 235 L CB -0.167 41.857 42.059 -0.058 0.000 1.148 235 L HN 0.260 nan 8.230 nan 0.000 0.424 236 Q N -1.082 118.693 119.800 -0.041 0.000 1.936 236 Q HA 0.164 4.504 4.340 -0.001 0.000 0.196 236 Q C 1.045 177.038 176.000 -0.011 0.000 0.792 236 Q CA 0.223 56.012 55.803 -0.024 0.000 0.972 236 Q CB 1.368 30.092 28.738 -0.024 0.000 1.235 236 Q HN 0.372 nan 8.270 nan 0.000 0.419 237 G N 1.515 110.303 108.800 -0.020 0.000 2.296 237 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.282 237 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.282 237 G C 0.372 175.295 174.900 0.038 0.000 1.014 237 G CA 1.214 46.312 45.100 -0.003 0.000 0.812 237 G HN 0.349 nan 8.290 nan 0.000 0.508 238 T N -1.492 113.091 114.554 0.048 0.000 2.924 238 T HA 0.449 4.798 4.350 -0.001 0.000 0.301 238 T C 0.587 175.380 174.700 0.154 0.000 1.120 238 T CA 0.001 62.152 62.100 0.086 0.000 0.940 238 T CB 0.509 69.417 68.868 0.067 0.000 1.591 238 T HN 0.563 nan 8.240 nan 0.000 0.578 239 H N 0.619 119.726 119.070 0.061 0.000 3.034 239 H HA 0.209 4.765 4.556 -0.001 0.000 0.324 239 H C -0.900 174.508 175.328 0.132 0.000 1.015 239 H CA -0.003 56.083 56.048 0.063 0.000 1.429 239 H CB -0.224 29.546 29.762 0.014 0.000 1.429 239 H HN 0.636 nan 8.280 nan 0.000 0.585 240 Y N 3.791 123.749 120.300 -0.570 0.000 2.330 240 Y HA 0.480 5.029 4.550 -0.001 0.000 0.324 240 Y C -1.339 174.310 175.900 -0.419 0.000 1.093 240 Y CA -0.228 57.634 58.100 -0.396 0.000 1.103 240 Y CB 0.726 39.094 38.460 -0.153 0.000 1.183 240 Y HN 0.793 nan 8.280 nan 0.000 0.433 241 S N 2.585 118.050 115.700 -0.392 0.000 3.605 241 S HA 0.331 4.800 4.470 -0.001 0.000 0.301 241 S C 0.609 175.188 174.600 -0.036 0.000 1.083 241 S CA -0.085 57.946 58.200 -0.281 0.000 1.109 241 S CB 0.666 63.739 63.200 -0.210 0.000 1.364 241 S HN 1.104 nan 8.310 nan 0.000 0.758 242 V N 1.668 121.580 119.914 -0.004 0.000 2.720 242 V HA -0.144 3.975 4.120 -0.001 0.000 0.256 242 V C 2.210 178.352 176.094 0.080 0.000 1.082 242 V CA 2.050 64.376 62.300 0.044 0.000 1.101 242 V CB -1.094 30.745 31.823 0.026 0.000 0.693 242 V HN 0.683 nan 8.190 nan 0.000 0.479 243 Q N 0.640 120.500 119.800 0.099 0.000 2.152 243 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 243 Q C 2.449 178.547 176.000 0.164 0.000 0.985 243 Q CA 2.159 58.042 55.803 0.134 0.000 0.863 243 Q CB -0.668 28.179 28.738 0.183 0.000 0.904 243 Q HN 0.836 nan 8.270 nan 0.000 0.422 244 S N 1.327 117.123 115.700 0.160 0.000 2.382 244 S HA -0.120 4.349 4.470 -0.001 0.000 0.228 244 S C 1.364 176.099 174.600 0.225 0.000 1.027 244 S CA 1.248 59.560 58.200 0.186 0.000 0.991 244 S CB -0.122 63.194 63.200 0.193 0.000 0.823 244 S HN 0.326 nan 8.310 nan 0.000 0.469 245 D N 1.697 122.200 120.400 0.172 0.000 2.123 245 D HA 0.085 4.725 4.640 -0.001 0.000 0.200 245 D C 1.898 178.258 176.300 0.100 0.000 0.976 245 D CA 0.655 54.734 54.000 0.131 0.000 0.831 245 D CB -0.326 40.529 40.800 0.092 0.000 0.974 245 D HN 0.356 nan 8.370 nan 0.000 0.469 246 I N 0.674 121.301 120.570 0.095 0.000 2.335 246 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 246 I C 2.463 178.607 176.117 0.045 0.000 1.129 246 I CA 0.771 62.096 61.300 0.043 0.000 1.402 246 I CB -0.175 37.845 38.000 0.032 0.000 1.069 246 I HN 0.214 nan 8.210 nan 0.000 0.424 247 W N 1.938 123.222 121.300 -0.028 0.000 2.407 247 W HA -0.159 4.500 4.660 -0.001 0.000 0.305 247 W C 2.461 178.977 176.519 -0.005 0.000 1.196 247 W CA 1.452 58.780 57.345 -0.030 0.000 1.311 247 W CB -0.501 28.961 29.460 0.003 0.000 1.135 247 W HN 0.034 nan 8.180 nan 0.000 0.514 248 S N 1.564 117.400 115.700 0.226 0.000 2.359 248 S HA -0.335 4.135 4.470 -0.001 0.000 0.223 248 S C 1.945 176.516 174.600 -0.048 0.000 1.039 248 S CA 2.278 60.571 58.200 0.156 0.000 1.042 248 S CB -0.893 62.418 63.200 0.185 0.000 0.915 248 S HN 0.445 nan 8.310 nan 0.000 0.439 249 M N 1.460 121.017 119.600 -0.071 0.000 2.073 249 M HA -0.149 4.330 4.480 -0.001 0.000 0.258 249 M C 2.170 178.369 176.300 -0.168 0.000 1.070 249 M CA 2.140 57.380 55.300 -0.100 0.000 1.103 249 M CB -0.991 31.568 32.600 -0.068 0.000 1.321 249 M HN 0.389 nan 8.290 nan 0.000 0.405 250 G N 0.826 109.453 108.800 -0.289 0.000 2.513 250 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.219 250 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.219 250 G C 1.329 175.972 174.900 -0.428 0.000 1.160 250 G CA 1.286 46.133 45.100 -0.421 0.000 0.767 250 G HN 0.481 nan 8.290 nan 0.000 0.571 251 L N 1.450 122.375 121.223 -0.496 0.000 2.046 251 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 251 L C 3.018 179.818 176.870 -0.117 0.000 1.077 251 L CA 2.482 57.096 54.840 -0.377 0.000 0.747 251 L CB -0.820 41.046 42.059 -0.321 0.000 0.896 251 L HN 0.261 nan 8.230 nan 0.000 0.432 252 S N -0.328 115.361 115.700 -0.019 0.000 2.348 252 S HA -0.197 4.273 4.470 -0.001 0.000 0.221 252 S C 2.037 176.641 174.600 0.007 0.000 1.033 252 S CA 1.586 59.805 58.200 0.031 0.000 1.010 252 S CB -0.753 62.401 63.200 -0.076 0.000 0.891 252 S HN 0.447 nan 8.310 nan 0.000 0.442 253 L N 1.473 122.680 121.223 -0.026 0.000 2.021 253 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 253 L C 2.472 179.343 176.870 0.002 0.000 1.074 253 L CA 1.191 56.052 54.840 0.034 0.000 0.760 253 L CB -0.867 41.231 42.059 0.065 0.000 0.889 253 L HN 0.231 nan 8.230 nan 0.000 0.433 254 V N -0.074 119.760 119.914 -0.134 0.000 2.261 254 V HA -0.320 3.799 4.120 -0.001 0.000 0.246 254 V C 2.437 178.499 176.094 -0.053 0.000 1.047 254 V CA 2.161 64.349 62.300 -0.188 0.000 1.015 254 V CB -0.837 30.814 31.823 -0.287 0.000 0.642 254 V HN 0.606 nan 8.190 nan 0.000 0.446 255 E N 0.479 120.667 120.200 -0.020 0.000 2.085 255 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 255 E C 2.149 178.822 176.600 0.121 0.000 0.994 255 E CA 2.066 58.504 56.400 0.062 0.000 0.801 255 E CB -0.326 29.452 29.700 0.130 0.000 0.743 255 E HN 0.574 nan 8.360 nan 0.000 0.453 256 M N 0.302 119.976 119.600 0.123 0.000 2.175 256 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 256 M C 2.519 178.943 176.300 0.206 0.000 1.063 256 M CA 1.426 56.820 55.300 0.157 0.000 1.119 256 M CB -0.193 32.493 32.600 0.143 0.000 1.377 256 M HN 0.322 nan 8.290 nan 0.000 0.415 257 A N 0.294 123.244 122.820 0.217 0.000 1.897 257 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 257 A C 2.228 180.131 177.584 0.532 0.000 1.181 257 A CA 1.734 53.987 52.037 0.361 0.000 0.620 257 A CB -0.972 18.150 19.000 0.204 0.000 0.821 257 A HN 0.412 nan 8.150 nan 0.000 0.443 258 V N -3.526 116.619 119.914 0.386 0.000 2.407 258 V HA 0.429 4.549 4.120 -0.001 0.000 0.245 258 V C 1.673 177.934 176.094 0.279 0.000 1.041 258 V CA 1.952 64.569 62.300 0.528 0.000 1.040 258 V CB -0.398 31.626 31.823 0.335 0.000 0.671 258 V HN 1.530 nan 8.190 nan 0.000 0.455 259 G N 0.898 109.808 108.800 0.183 0.000 2.229 259 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.189 259 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.189 259 G C 0.298 175.259 174.900 0.102 0.000 1.000 259 G CA 0.363 45.529 45.100 0.109 0.000 0.663 259 G HN 1.082 nan 8.290 nan 0.000 0.493 260 R N -1.701 118.869 120.500 0.117 0.000 2.795 260 R HA 0.672 5.012 4.340 -0.001 0.000 0.268 260 R C -0.772 175.612 176.300 0.140 0.000 1.041 260 R CA -1.042 55.131 56.100 0.122 0.000 0.927 260 R CB 0.433 30.791 30.300 0.097 0.000 1.235 260 R HN 0.344 nan 8.270 nan 0.000 0.463 261 Y N 2.989 123.300 120.300 0.019 0.000 2.605 261 Y HA 0.226 4.776 4.550 -0.001 0.000 0.336 261 Y C -1.751 174.122 175.900 -0.044 0.000 1.111 261 Y CA -1.776 56.313 58.100 -0.018 0.000 1.422 261 Y CB 1.095 39.516 38.460 -0.064 0.000 1.193 261 Y HN 0.466 nan 8.280 nan 0.000 0.526 262 P HA 0.133 nan 4.420 nan 0.000 0.243 262 P C -0.886 176.178 177.300 -0.393 0.000 1.668 262 P CA 0.818 63.727 63.100 -0.318 0.000 0.898 262 P CB -0.356 31.165 31.700 -0.298 0.000 1.637 263 I N 1.374 121.691 120.570 -0.421 0.000 2.571 263 I HA 0.289 4.458 4.170 -0.001 0.000 0.286 263 I C -2.545 173.500 176.117 -0.119 0.000 1.134 263 I CA -2.392 58.735 61.300 -0.289 0.000 1.052 263 I CB 3.130 40.944 38.000 -0.311 0.000 1.237 263 I HN -0.197 nan 8.210 nan 0.000 0.435 264 P HA 0.376 nan 4.420 nan 0.000 0.279 264 P C -2.735 174.460 177.300 -0.176 0.000 1.276 264 P CA -1.986 60.832 63.100 -0.469 0.000 0.801 264 P CB -0.364 30.873 31.700 -0.772 0.000 1.127 265 P HA 0.098 nan 4.420 nan 0.000 0.260 265 P C -2.024 175.270 177.300 -0.009 0.000 1.185 265 P CA -0.188 62.897 63.100 -0.025 0.000 0.763 265 P CB -1.280 30.437 31.700 0.028 0.000 0.776 266 P HA 0.082 nan 4.420 nan 0.000 0.269 266 P C -0.111 177.207 177.300 0.031 0.000 1.209 266 P CA 0.177 63.288 63.100 0.020 0.000 0.776 266 P CB 0.646 32.372 31.700 0.043 0.000 0.876 267 D N 0.413 120.833 120.400 0.032 0.000 2.312 267 D HA 0.155 4.795 4.640 -0.001 0.000 0.244 267 D C 1.459 177.784 176.300 0.042 0.000 1.328 267 D CA 0.204 54.224 54.000 0.034 0.000 0.965 267 D CB 0.161 40.979 40.800 0.030 0.000 1.140 267 D HN 0.318 nan 8.370 nan 0.000 0.523 268 A N -0.173 122.670 122.820 0.038 0.000 2.072 268 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 268 A C 1.812 179.426 177.584 0.049 0.000 1.156 268 A CA 0.991 53.053 52.037 0.042 0.000 0.701 268 A CB -0.386 18.633 19.000 0.032 0.000 0.816 268 A HN 0.492 nan 8.150 nan 0.000 0.458 269 K N 0.892 121.318 120.400 0.042 0.000 2.032 269 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 269 K C 1.951 178.582 176.600 0.052 0.000 1.048 269 K CA 1.915 58.226 56.287 0.041 0.000 0.927 269 K CB -0.185 32.334 32.500 0.031 0.000 0.712 269 K HN 0.721 nan 8.250 nan 0.000 0.441 270 E N 0.748 120.984 120.200 0.059 0.000 2.072 270 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 270 E C 2.259 178.932 176.600 0.122 0.000 0.982 270 E CA 0.864 57.308 56.400 0.072 0.000 0.803 270 E CB -0.510 29.230 29.700 0.067 0.000 0.755 270 E HN 0.301 nan 8.360 nan 0.000 0.453 271 L N 1.417 122.726 121.223 0.144 0.000 2.043 271 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 271 L C 2.874 179.885 176.870 0.234 0.000 1.075 271 L CA 1.900 56.872 54.840 0.220 0.000 0.752 271 L CB -0.546 41.587 42.059 0.124 0.000 0.891 271 L HN 0.299 nan 8.230 nan 0.000 0.432 272 E N 0.297 120.578 120.200 0.136 0.000 2.371 272 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 272 E C 2.159 178.818 176.600 0.097 0.000 1.012 272 E CA 0.420 56.887 56.400 0.111 0.000 0.860 272 E CB 0.258 29.998 29.700 0.068 0.000 0.811 272 E HN 0.533 nan 8.360 nan 0.000 0.502 273 L N -0.030 121.245 121.223 0.086 0.000 2.071 273 L HA -0.068 4.272 4.340 -0.001 0.000 0.201 273 L C 2.740 179.617 176.870 0.010 0.000 1.076 273 L CA 0.868 55.734 54.840 0.043 0.000 0.755 273 L CB -0.294 41.783 42.059 0.031 0.000 0.915 273 L HN 0.145 nan 8.230 nan 0.000 0.445 274 M N -1.163 118.434 119.600 -0.005 0.000 2.117 274 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 274 M C 1.679 177.746 176.300 -0.388 0.000 1.065 274 M CA 2.079 57.250 55.300 -0.216 0.000 1.114 274 M CB -0.403 32.018 32.600 -0.298 0.000 1.361 274 M HN 0.063 nan 8.290 nan 0.000 0.408 275 F N -1.101 118.863 119.950 0.023 0.000 2.717 275 F HA 0.438 4.965 4.527 -0.001 0.000 0.297 275 F C 1.850 177.647 175.800 -0.005 0.000 1.113 275 F CA 0.513 58.514 58.000 0.001 0.000 1.319 275 F CB 0.444 39.438 39.000 -0.010 0.000 1.097 275 F HN 0.303 nan 8.300 nan 0.000 0.595 276 G N -0.627 108.266 108.800 0.155 0.000 2.352 276 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.204 276 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.204 276 G C 0.158 175.108 174.900 0.084 0.000 1.004 276 G CA -0.344 44.810 45.100 0.090 0.000 0.648 276 G HN 0.817 nan 8.290 nan 0.000 0.491 308 M N 0.281 119.809 119.600 -0.119 0.000 2.368 308 M HA 0.667 5.146 4.480 -0.001 0.000 0.311 308 M C -0.105 176.049 176.300 -0.244 0.000 1.168 308 M CA -0.501 54.700 55.300 -0.165 0.000 1.044 308 M CB 1.360 33.863 32.600 -0.161 0.000 1.506 308 M HN 0.549 nan 8.290 nan 0.000 0.475 309 A N 1.737 124.313 122.820 -0.406 0.000 2.293 309 A HA 0.309 4.628 4.320 -0.001 0.000 0.302 309 A C 0.715 177.946 177.584 -0.590 0.000 1.119 309 A CA -0.597 51.047 52.037 -0.654 0.000 0.823 309 A CB 0.222 18.363 19.000 -1.431 0.000 1.097 309 A HN 1.058 nan 8.150 nan 0.000 0.491 310 I N 0.071 120.414 120.570 -0.378 0.000 2.399 310 I HA -0.276 3.893 4.170 -0.001 0.000 0.254 310 I C 1.439 177.520 176.117 -0.060 0.000 1.146 310 I CA 2.409 63.625 61.300 -0.140 0.000 1.412 310 I CB -0.234 37.774 38.000 0.013 0.000 1.076 310 I HN 0.698 nan 8.210 nan 0.000 0.432 311 F N -0.197 119.753 119.950 0.000 0.000 2.619 311 F HA 0.273 4.800 4.527 -0.001 0.000 0.293 311 F C 2.078 177.894 175.800 0.028 0.000 1.119 311 F CA 0.022 58.029 58.000 0.011 0.000 1.445 311 F CB -0.965 38.040 39.000 0.008 0.000 1.119 311 F HN 0.017 nan 8.300 nan 0.000 0.573 312 E N 1.652 121.663 120.200 -0.315 0.000 2.015 312 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 312 E C 2.293 178.903 176.600 0.017 0.000 0.991 312 E CA 1.246 57.576 56.400 -0.116 0.000 0.802 312 E CB -0.532 29.035 29.700 -0.221 0.000 0.759 312 E HN 0.444 nan 8.360 nan 0.000 0.447 313 L N 1.343 122.539 121.223 -0.044 0.000 2.042 313 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 313 L C 2.483 179.409 176.870 0.093 0.000 1.076 313 L CA 1.034 55.890 54.840 0.026 0.000 0.749 313 L CB -0.240 41.800 42.059 -0.031 0.000 0.893 313 L HN 0.240 nan 8.230 nan 0.000 0.432 314 L N -0.470 120.790 121.223 0.062 0.000 2.263 314 L HA -0.291 4.049 4.340 -0.001 0.000 0.216 314 L C 1.617 178.535 176.870 0.081 0.000 1.111 314 L CA 1.535 56.421 54.840 0.076 0.000 0.773 314 L CB -0.352 41.756 42.059 0.082 0.000 0.906 314 L HN 0.397 nan 8.230 nan 0.000 0.439 315 D N -2.515 117.948 120.400 0.104 0.000 2.463 315 D HA -0.111 4.528 4.640 -0.001 0.000 0.237 315 D C 1.724 178.089 176.300 0.107 0.000 1.013 315 D CA 0.194 54.246 54.000 0.087 0.000 0.910 315 D CB 0.049 40.900 40.800 0.085 0.000 1.080 315 D HN 0.109 nan 8.370 nan 0.000 0.498 316 Y N 1.275 121.585 120.300 0.017 0.000 2.315 316 Y HA -0.111 4.438 4.550 -0.001 0.000 0.288 316 Y C 1.753 177.669 175.900 0.027 0.000 1.154 316 Y CA 1.174 59.284 58.100 0.018 0.000 1.229 316 Y CB -0.254 38.217 38.460 0.017 0.000 0.980 316 Y HN 0.002 nan 8.280 nan 0.000 0.540 317 I N -1.512 119.232 120.570 0.291 0.000 2.546 317 I HA -0.229 3.940 4.170 -0.001 0.000 0.255 317 I C 1.871 178.027 176.117 0.066 0.000 1.163 317 I CA 0.795 62.224 61.300 0.215 0.000 1.457 317 I CB -0.061 38.042 38.000 0.171 0.000 1.092 317 I HN 0.071 nan 8.210 nan 0.000 0.434 318 V N 0.348 120.273 119.914 0.019 0.000 2.992 318 V HA 0.024 4.143 4.120 -0.001 0.000 0.250 318 V C 0.708 176.773 176.094 -0.050 0.000 1.090 318 V CA 0.979 63.253 62.300 -0.043 0.000 1.101 318 V CB -0.242 31.555 31.823 -0.043 0.000 0.743 318 V HN 0.416 nan 8.190 nan 0.000 0.468 319 N N 1.245 119.909 118.700 -0.060 0.000 2.535 319 N HA 0.297 5.036 4.740 -0.001 0.000 0.294 319 N C -0.512 174.883 175.510 -0.191 0.000 1.408 319 N CA 0.057 53.044 53.050 -0.105 0.000 0.927 319 N CB 1.096 39.525 38.487 -0.097 0.000 1.276 319 N HN 0.357 nan 8.380 nan 0.000 0.505 320 E N 0.640 120.749 120.200 -0.151 0.000 2.407 320 E HA 0.337 4.687 4.350 -0.001 0.000 0.279 320 E C -2.846 173.738 176.600 -0.026 0.000 1.012 320 E CA -1.564 54.721 56.400 -0.191 0.000 0.800 320 E CB 2.460 31.858 29.700 -0.502 0.000 1.276 320 E HN -0.072 nan 8.360 nan 0.000 0.452 321 P HA 0.246 nan 4.420 nan 0.000 0.271 321 P C -2.443 174.910 177.300 0.088 0.000 1.226 321 P CA -1.135 61.985 63.100 0.033 0.000 0.765 321 P CB -0.518 31.190 31.700 0.013 0.000 0.835 322 P HA 0.064 nan 4.420 nan 0.000 0.266 322 P C -2.066 175.244 177.300 0.016 0.000 1.193 322 P CA -0.452 62.734 63.100 0.144 0.000 0.770 322 P CB -1.028 30.779 31.700 0.179 0.000 0.836 323 P HA 0.180 nan 4.420 nan 0.000 0.271 323 P C -0.735 176.460 177.300 -0.175 0.000 1.244 323 P CA 0.003 63.031 63.100 -0.119 0.000 0.793 323 P CB 0.512 32.093 31.700 -0.198 0.000 0.984 324 K N -0.390 119.901 120.400 -0.181 0.000 2.568 324 K HA 0.417 4.736 4.320 -0.001 0.000 0.273 324 K C -1.239 175.216 176.600 -0.242 0.000 0.951 324 K CA -0.956 55.197 56.287 -0.223 0.000 0.854 324 K CB 0.756 33.156 32.500 -0.165 0.000 1.424 324 K HN 0.202 nan 8.250 nan 0.000 0.427 325 L N 3.122 124.138 121.223 -0.344 0.000 2.453 325 L HA 0.256 4.595 4.340 -0.001 0.000 0.272 325 L C -1.773 174.980 176.870 -0.195 0.000 1.182 325 L CA -1.673 52.927 54.840 -0.399 0.000 0.858 325 L CB 0.414 42.032 42.059 -0.735 0.000 1.120 325 L HN 0.580 nan 8.230 nan 0.000 0.474 326 P HA 0.029 nan 4.420 nan 0.000 0.268 326 P C -0.450 176.861 177.300 0.017 0.000 1.205 326 P CA -0.354 62.709 63.100 -0.062 0.000 0.771 326 P CB 0.806 32.406 31.700 -0.166 0.000 0.858 327 S N 1.246 116.936 115.700 -0.017 0.000 2.617 327 S HA 0.451 4.921 4.470 -0.001 0.000 0.259 327 S C 1.454 176.045 174.600 -0.015 0.000 1.301 327 S CA 0.321 58.524 58.200 0.005 0.000 0.984 327 S CB 0.054 63.249 63.200 -0.008 0.000 0.954 327 S HN 0.886 nan 8.310 nan 0.000 0.572 328 G N -0.224 108.576 108.800 -0.001 0.000 3.163 328 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.227 328 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.227 328 G C 1.103 175.965 174.900 -0.064 0.000 1.300 328 G CA 1.350 46.436 45.100 -0.024 0.000 0.867 328 G HN 1.841 nan 8.290 nan 0.000 0.533 329 V N -1.832 117.986 119.914 -0.159 0.000 2.515 329 V HA 0.382 4.502 4.120 -0.001 0.000 0.250 329 V C 1.529 177.338 176.094 -0.476 0.000 1.058 329 V CA 1.878 63.954 62.300 -0.374 0.000 1.064 329 V CB -0.781 30.633 31.823 -0.681 0.000 0.675 329 V HN 0.427 nan 8.190 nan 0.000 0.461 330 F N 0.683 120.631 119.950 -0.004 0.000 2.541 330 F HA 0.663 5.189 4.527 -0.001 0.000 0.331 330 F C 0.780 176.642 175.800 0.103 0.000 1.057 330 F CA -0.431 57.630 58.000 0.102 0.000 0.975 330 F CB 1.420 40.530 39.000 0.183 0.000 1.246 330 F HN -0.008 nan 8.300 nan 0.000 0.484 331 S N 1.490 117.415 115.700 0.375 0.000 2.565 331 S HA 0.221 4.691 4.470 -0.001 0.000 0.276 331 S C 0.999 175.742 174.600 0.238 0.000 1.326 331 S CA -0.664 57.689 58.200 0.256 0.000 1.045 331 S CB 0.481 63.832 63.200 0.252 0.000 0.918 331 S HN 0.714 nan 8.310 nan 0.000 0.505 332 L N 2.268 123.585 121.223 0.157 0.000 2.043 332 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 332 L C 2.812 179.771 176.870 0.148 0.000 1.075 332 L CA 1.944 56.854 54.840 0.117 0.000 0.752 332 L CB -0.671 41.438 42.059 0.085 0.000 0.891 332 L HN 0.808 nan 8.230 nan 0.000 0.432 333 E N -0.604 119.723 120.200 0.212 0.000 2.058 333 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 333 E C 1.982 178.776 176.600 0.323 0.000 0.997 333 E CA 1.602 58.188 56.400 0.310 0.000 0.801 333 E CB -0.202 29.707 29.700 0.347 0.000 0.746 333 E HN 0.322 nan 8.360 nan 0.000 0.450 334 F N 1.999 121.968 119.950 0.032 0.000 2.102 334 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 334 F C 2.105 177.736 175.800 -0.282 0.000 1.105 334 F CA 1.670 59.412 58.000 -0.430 0.000 1.239 334 F CB -0.452 38.379 39.000 -0.283 0.000 0.991 334 F HN -0.024 nan 8.300 nan 0.000 0.474 335 Q N -0.430 119.238 119.800 -0.220 0.000 2.030 335 Q HA -0.288 4.052 4.340 -0.001 0.000 0.204 335 Q C 1.965 177.816 176.000 -0.247 0.000 0.986 335 Q CA 2.153 57.760 55.803 -0.326 0.000 0.843 335 Q CB -0.597 28.062 28.738 -0.131 0.000 0.904 335 Q HN 0.536 nan 8.270 nan 0.000 0.420 336 D N -0.198 120.165 120.400 -0.063 0.000 2.178 336 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 336 D C 1.554 177.843 176.300 -0.017 0.000 0.980 336 D CA 0.661 54.673 54.000 0.019 0.000 0.842 336 D CB -0.083 40.812 40.800 0.159 0.000 0.948 336 D HN 0.185 nan 8.370 nan 0.000 0.472 337 F N 0.943 120.705 119.950 -0.314 0.000 2.051 337 F HA -0.180 4.347 4.527 -0.001 0.000 0.296 337 F C 2.271 177.770 175.800 -0.502 0.000 1.122 337 F CA 2.084 59.681 58.000 -0.671 0.000 1.201 337 F CB -0.941 37.585 39.000 -0.790 0.000 0.978 337 F HN 0.021 nan 8.300 nan 0.000 0.472 338 V N 0.151 119.650 119.914 -0.692 0.000 2.287 338 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 338 V C 2.154 177.924 176.094 -0.540 0.000 1.053 338 V CA 2.381 64.247 62.300 -0.723 0.000 1.027 338 V CB -1.346 30.049 31.823 -0.714 0.000 0.646 338 V HN 0.396 nan 8.190 nan 0.000 0.447 339 N N 1.311 119.772 118.700 -0.398 0.000 2.061 339 N HA -0.164 4.575 4.740 -0.001 0.000 0.193 339 N C 1.734 177.118 175.510 -0.210 0.000 1.030 339 N CA 2.143 55.039 53.050 -0.257 0.000 0.856 339 N CB -0.561 37.823 38.487 -0.171 0.000 1.023 339 N HN 0.619 nan 8.380 nan 0.000 0.424 340 K N -0.465 119.801 120.400 -0.224 0.000 2.555 340 K HA 0.077 4.396 4.320 -0.001 0.000 0.193 340 K C 1.235 177.705 176.600 -0.216 0.000 1.032 340 K CA 0.217 56.410 56.287 -0.156 0.000 1.004 340 K CB 0.031 32.485 32.500 -0.077 0.000 0.804 340 K HN 0.252 nan 8.250 nan 0.000 0.496 341 C N 0.023 119.116 119.300 -0.345 0.000 2.535 341 C HA 0.183 4.643 4.460 -0.001 0.000 0.310 341 C C 1.754 176.631 174.990 -0.188 0.000 1.344 341 C CA -0.137 58.680 59.018 -0.334 0.000 1.831 341 C CB 0.039 27.437 27.740 -0.571 0.000 2.284 341 C HN 0.369 nan 8.230 nan 0.000 0.523 342 L N 0.929 122.006 121.223 -0.243 0.000 2.653 342 L HA 0.283 4.622 4.340 -0.001 0.000 0.232 342 L C -0.018 176.998 176.870 0.243 0.000 1.169 342 L CA 0.304 55.032 54.840 -0.187 0.000 0.951 342 L CB -0.377 41.411 42.059 -0.452 0.000 1.181 342 L HN 0.323 nan 8.230 nan 0.000 0.460 343 I N 1.250 121.915 120.570 0.159 0.000 2.494 343 I HA -0.070 4.099 4.170 -0.001 0.000 0.289 343 I C 1.487 177.709 176.117 0.175 0.000 1.106 343 I CA 0.059 61.437 61.300 0.130 0.000 1.369 343 I CB 0.641 38.669 38.000 0.047 0.000 1.410 343 I HN 0.204 nan 8.210 nan 0.000 0.523 344 K N 4.164 124.643 120.400 0.133 0.000 2.032 344 K HA -0.243 4.076 4.320 -0.001 0.000 0.218 344 K C 0.904 177.478 176.600 -0.042 0.000 1.054 344 K CA 1.332 57.611 56.287 -0.014 0.000 0.941 344 K CB -0.639 31.838 32.500 -0.038 0.000 0.720 344 K HN 0.545 nan 8.250 nan 0.000 0.449 345 N N 2.997 121.686 118.700 -0.017 0.000 2.423 345 N HA -0.029 4.711 4.740 -0.001 0.000 0.275 345 N C -1.765 173.738 175.510 -0.011 0.000 1.283 345 N CA -1.438 51.596 53.050 -0.027 0.000 0.932 345 N CB 0.860 39.330 38.487 -0.028 0.000 1.185 345 N HN -0.059 nan 8.380 nan 0.000 0.483 346 P HA -0.191 nan 4.420 nan 0.000 0.220 346 P C 0.617 177.905 177.300 -0.020 0.000 1.144 346 P CA 1.141 64.261 63.100 0.033 0.000 0.800 346 P CB 0.157 31.927 31.700 0.116 0.000 0.772 347 A N 0.135 122.909 122.820 -0.076 0.000 1.930 347 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 347 A C 2.222 179.782 177.584 -0.040 0.000 1.176 347 A CA 1.122 53.105 52.037 -0.089 0.000 0.632 347 A CB -0.871 18.063 19.000 -0.110 0.000 0.819 347 A HN 0.143 nan 8.150 nan 0.000 0.445 348 E N -0.595 119.591 120.200 -0.024 0.000 2.170 348 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 348 E C 1.173 177.775 176.600 0.004 0.000 0.981 348 E CA -0.242 56.152 56.400 -0.010 0.000 0.830 348 E CB 0.019 29.715 29.700 -0.008 0.000 0.775 348 E HN 0.529 nan 8.360 nan 0.000 0.470 349 R N 1.208 121.718 120.500 0.017 0.000 2.698 349 R HA 0.132 4.471 4.340 -0.001 0.000 0.266 349 R C -0.454 175.857 176.300 0.018 0.000 1.026 349 R CA 0.050 56.167 56.100 0.028 0.000 1.102 349 R CB 0.499 30.842 30.300 0.071 0.000 0.978 349 R HN -0.069 nan 8.270 nan 0.000 0.436 350 A N 3.322 126.143 122.820 0.001 0.000 2.498 350 A HA 0.074 4.393 4.320 -0.001 0.000 0.239 350 A C -0.291 177.305 177.584 0.019 0.000 1.068 350 A CA 0.034 52.078 52.037 0.011 0.000 0.766 350 A CB 0.115 19.117 19.000 0.003 0.000 1.003 350 A HN 0.909 nan 8.150 nan 0.000 0.497 351 D N 1.030 121.449 120.400 0.032 0.000 2.432 351 D HA 0.359 4.998 4.640 -0.001 0.000 0.258 351 D C 1.084 177.407 176.300 0.040 0.000 1.146 351 D CA -0.744 53.277 54.000 0.035 0.000 1.015 351 D CB 0.390 41.208 40.800 0.030 0.000 1.107 351 D HN 0.290 nan 8.370 nan 0.000 0.529 352 L N -0.225 121.018 121.223 0.034 0.000 1.951 352 L HA -0.218 4.121 4.340 -0.001 0.000 0.222 352 L C 2.514 179.411 176.870 0.044 0.000 1.078 352 L CA 1.876 56.736 54.840 0.034 0.000 0.778 352 L CB -0.698 41.371 42.059 0.016 0.000 0.893 352 L HN 0.650 nan 8.230 nan 0.000 0.436 353 K N -0.358 120.061 120.400 0.033 0.000 2.152 353 K HA -0.240 4.080 4.320 -0.001 0.000 0.206 353 K C 2.137 178.770 176.600 0.056 0.000 1.048 353 K CA 1.380 57.688 56.287 0.034 0.000 0.933 353 K CB 0.015 32.528 32.500 0.021 0.000 0.721 353 K HN 0.324 nan 8.250 nan 0.000 0.447 354 Q N 0.108 119.947 119.800 0.064 0.000 2.050 354 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 354 Q C 2.091 178.183 176.000 0.154 0.000 0.980 354 Q CA 1.625 57.481 55.803 0.088 0.000 0.840 354 Q CB -0.019 28.765 28.738 0.076 0.000 0.898 354 Q HN 0.361 nan 8.270 nan 0.000 0.424 355 L N -0.541 120.783 121.223 0.169 0.000 2.109 355 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 355 L C 2.389 179.406 176.870 0.246 0.000 1.086 355 L CA 0.373 55.385 54.840 0.286 0.000 0.760 355 L CB -0.281 41.940 42.059 0.270 0.000 0.910 355 L HN 0.307 nan 8.230 nan 0.000 0.437 356 M N 0.305 119.985 119.600 0.133 0.000 2.346 356 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 356 M C 1.458 177.798 176.300 0.067 0.000 1.064 356 M CA 1.446 56.788 55.300 0.069 0.000 1.083 356 M CB -0.107 32.511 32.600 0.030 0.000 1.399 356 M HN 0.194 nan 8.290 nan 0.000 0.435 357 V N -3.181 116.793 119.914 0.099 0.000 3.176 357 V HA 0.255 4.375 4.120 -0.001 0.000 0.332 357 V C 0.513 176.672 176.094 0.109 0.000 1.414 357 V CA -0.680 61.664 62.300 0.073 0.000 1.133 357 V CB -1.238 30.610 31.823 0.042 0.000 1.088 357 V HN 0.275 nan 8.190 nan 0.000 0.473 358 H N 1.200 120.326 119.070 0.094 0.000 2.652 358 H HA 0.509 5.064 4.556 -0.001 0.000 0.349 358 H C 1.494 176.881 175.328 0.099 0.000 1.099 358 H CA 0.668 56.802 56.048 0.143 0.000 1.417 358 H CB 2.228 32.170 29.762 0.301 0.000 1.457 358 H HN 0.302 nan 8.280 nan 0.000 0.568 359 A N 5.318 128.104 122.820 -0.056 0.000 1.958 359 A HA -0.280 4.040 4.320 -0.001 0.000 0.221 359 A C 2.146 179.853 177.584 0.204 0.000 1.178 359 A CA 1.757 53.827 52.037 0.055 0.000 0.642 359 A CB -0.950 18.040 19.000 -0.017 0.000 0.816 359 A HN 0.768 nan 8.150 nan 0.000 0.453 360 F N 0.497 120.632 119.950 0.308 0.000 2.134 360 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 360 F C 1.897 177.608 175.800 -0.148 0.000 1.097 360 F CA 1.479 59.498 58.000 0.030 0.000 1.264 360 F CB -0.067 38.847 39.000 -0.142 0.000 1.001 360 F HN 0.157 nan 8.300 nan 0.000 0.479 361 I N 0.632 121.103 120.570 -0.165 0.000 2.353 361 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 361 I C 2.169 178.165 176.117 -0.203 0.000 1.119 361 I CA 1.158 62.292 61.300 -0.278 0.000 1.417 361 I CB -1.261 36.678 38.000 -0.101 0.000 1.078 361 I HN 0.184 nan 8.210 nan 0.000 0.421 362 K N 0.378 120.720 120.400 -0.097 0.000 2.025 362 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 362 K C 2.185 178.715 176.600 -0.117 0.000 1.049 362 K CA 0.843 57.082 56.287 -0.082 0.000 0.933 362 K CB -0.245 32.233 32.500 -0.036 0.000 0.714 362 K HN 0.237 nan 8.250 nan 0.000 0.438 363 R N 1.035 121.457 120.500 -0.131 0.000 2.096 363 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 363 R C 2.211 178.378 176.300 -0.221 0.000 1.127 363 R CA 1.481 57.497 56.100 -0.140 0.000 0.968 363 R CB 0.033 30.273 30.300 -0.100 0.000 0.861 363 R HN 0.035 nan 8.270 nan 0.000 0.440 364 S N 0.572 116.047 115.700 -0.374 0.000 2.395 364 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 364 S C 1.308 175.739 174.600 -0.281 0.000 1.027 364 S CA 0.954 58.896 58.200 -0.430 0.000 0.965 364 S CB -0.180 62.566 63.200 -0.757 0.000 0.812 364 S HN 0.369 nan 8.310 nan 0.000 0.482 365 D N 1.429 121.686 120.400 -0.237 0.000 2.218 365 D HA 0.004 4.643 4.640 -0.001 0.000 0.204 365 D C 1.772 178.005 176.300 -0.113 0.000 0.976 365 D CA 0.941 54.847 54.000 -0.155 0.000 0.853 365 D CB -0.038 40.688 40.800 -0.123 0.000 0.939 365 D HN 0.382 nan 8.370 nan 0.000 0.481 366 A N 0.207 122.959 122.820 -0.114 0.000 1.984 366 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 366 A C 1.011 178.547 177.584 -0.079 0.000 1.173 366 A CA 0.113 52.102 52.037 -0.081 0.000 0.673 366 A CB -0.099 18.859 19.000 -0.070 0.000 0.830 366 A HN 0.154 nan 8.150 nan 0.000 0.453 367 E N 1.267 121.403 120.200 -0.105 0.000 2.413 367 E HA 0.105 4.454 4.350 -0.001 0.000 0.263 367 E C -0.631 175.925 176.600 -0.074 0.000 1.015 367 E CA 0.078 56.422 56.400 -0.093 0.000 0.916 367 E CB 0.415 30.039 29.700 -0.126 0.000 0.947 367 E HN 0.209 nan 8.360 nan 0.000 0.440 368 E N 2.366 122.536 120.200 -0.050 0.000 2.042 368 E HA 0.180 4.529 4.350 -0.001 0.000 0.260 368 E C -1.210 175.378 176.600 -0.021 0.000 0.975 368 E CA -0.305 56.077 56.400 -0.030 0.000 0.799 368 E CB 1.081 30.771 29.700 -0.017 0.000 1.131 368 E HN 0.134 nan 8.360 nan 0.000 0.423 369 V N 2.987 122.889 119.914 -0.021 0.000 2.347 369 V HA 0.054 4.173 4.120 -0.001 0.000 0.280 369 V C 0.145 176.274 176.094 0.058 0.000 1.021 369 V CA -0.849 61.450 62.300 -0.001 0.000 0.847 369 V CB 1.670 33.468 31.823 -0.042 0.000 0.990 369 V HN 0.399 nan 8.190 nan 0.000 0.444 370 D N 3.811 124.255 120.400 0.073 0.000 2.498 370 D HA 0.024 4.663 4.640 -0.001 0.000 0.229 370 D C 0.813 177.214 176.300 0.168 0.000 1.188 370 D CA -0.047 54.015 54.000 0.105 0.000 1.028 370 D CB 0.067 40.915 40.800 0.079 0.000 1.087 370 D HN 0.427 nan 8.370 nan 0.000 0.510 371 F N 3.511 123.489 119.950 0.048 0.000 2.102 371 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 371 F C 2.044 177.958 175.800 0.189 0.000 1.105 371 F CA 1.659 59.713 58.000 0.090 0.000 1.239 371 F CB -0.414 38.606 39.000 0.032 0.000 0.991 371 F HN 0.349 nan 8.300 nan 0.000 0.474 372 A N 0.605 123.455 122.820 0.051 0.000 1.869 372 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 372 A C 2.577 180.118 177.584 -0.071 0.000 1.203 372 A CA 2.285 54.291 52.037 -0.052 0.000 0.638 372 A CB -1.874 17.153 19.000 0.044 0.000 0.831 372 A HN 0.547 nan 8.150 nan 0.000 0.450 373 G N -1.734 107.070 108.800 0.008 0.000 2.529 373 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.219 373 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.219 373 G C 1.456 176.358 174.900 0.004 0.000 1.177 373 G CA 1.308 46.414 45.100 0.010 0.000 0.773 373 G HN 0.779 nan 8.290 nan 0.000 0.573 374 W N 0.811 122.028 121.300 -0.139 0.000 2.338 374 W HA -0.033 4.626 4.660 -0.001 0.000 0.304 374 W C 2.203 178.598 176.519 -0.207 0.000 1.212 374 W CA 1.408 58.670 57.345 -0.138 0.000 1.264 374 W CB -0.273 29.129 29.460 -0.098 0.000 1.142 374 W HN 0.178 nan 8.180 nan 0.000 0.512 375 L N 0.906 122.036 121.223 -0.156 0.000 1.988 375 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 375 L C 2.393 179.041 176.870 -0.369 0.000 1.071 375 L CA 2.421 57.017 54.840 -0.408 0.000 0.744 375 L CB -1.529 40.244 42.059 -0.477 0.000 0.893 375 L HN 0.116 nan 8.230 nan 0.000 0.433 376 C N -0.590 118.569 119.300 -0.235 0.000 2.403 376 C HA -0.142 4.317 4.460 -0.001 0.000 0.279 376 C C 2.901 177.775 174.990 -0.194 0.000 1.269 376 C CA 1.274 60.193 59.018 -0.166 0.000 1.774 376 C CB -1.389 26.291 27.740 -0.100 0.000 1.993 376 C HN 0.657 nan 8.230 nan 0.000 0.496 377 S N -0.409 115.140 115.700 -0.250 0.000 2.446 377 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 377 S C 1.847 176.237 174.600 -0.350 0.000 1.016 377 S CA 1.289 59.338 58.200 -0.252 0.000 0.943 377 S CB -0.217 62.849 63.200 -0.224 0.000 0.786 377 S HN 0.712 nan 8.310 nan 0.000 0.508 378 T N 2.175 116.397 114.554 -0.552 0.000 3.067 378 T HA 0.213 4.562 4.350 -0.001 0.000 0.257 378 T C 1.517 176.005 174.700 -0.353 0.000 1.105 378 T CA 0.573 62.311 62.100 -0.603 0.000 1.104 378 T CB -0.103 68.064 68.868 -1.169 0.000 0.925 378 T HN 0.637 nan 8.240 nan 0.000 0.498 379 I N -2.701 117.706 120.570 -0.271 0.000 4.403 379 I HA 0.512 4.681 4.170 -0.001 0.000 0.331 379 I C 0.867 176.916 176.117 -0.113 0.000 1.327 379 I CA -0.137 61.067 61.300 -0.159 0.000 1.175 379 I CB 0.294 38.220 38.000 -0.123 0.000 1.165 379 I HN 0.169 nan 8.210 nan 0.000 0.413 380 G N 3.040 111.764 108.800 -0.126 0.000 2.545 380 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.279 380 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.279 380 G C -0.841 174.021 174.900 -0.063 0.000 1.131 380 G CA 0.373 45.420 45.100 -0.087 0.000 1.100 380 G HN 0.495 nan 8.290 nan 0.000 0.525 381 L N 0.000 121.182 121.223 -0.069 0.000 2.949 381 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 381 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 381 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 381 L HN 0.000 nan 8.230 nan 0.000 0.502